Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/384987/Gau-124833.inp" -scrdir="/scratch/webmo-1704971/384987/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 124834. 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 12-May-2026 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=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; ------------------------ C7H9ON 4-aminoanisole Cs ------------------------ 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 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 8 A8 3 D7 0 N 6 B10 7 A9 8 D8 0 H 11 B11 6 A10 7 D9 0 H 11 B12 6 A11 7 D10 0 H 5 B13 6 A12 7 D11 0 H 4 B14 5 A13 6 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 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 1.52 B11 1.07 B12 1.07 B13 1.09 B14 1.09 B15 1.09 B16 1.09 B17 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 109.47122 A15 109.47122 A16 109.47122 D1 0. 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 -60. D15 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(1,16) 1.09 estimate D2E/DX2 ! ! R3 R(1,17) 1.09 estimate D2E/DX2 ! ! R4 R(1,18) 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) 1.09 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) 1.52 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) 1.07 estimate D2E/DX2 ! ! R18 R(11,13) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,18) 109.4712 estimate D2E/DX2 ! ! A4 A(16,1,17) 109.4712 estimate D2E/DX2 ! ! A5 A(16,1,18) 109.4712 estimate D2E/DX2 ! ! A6 A(17,1,18) 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 ! ! D1 D(16,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(17,1,2,3) -60.0 estimate D2E/DX2 ! ! D3 D(18,1,2,3) 60.0 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D5 D(1,2,3,8) 180.0 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(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D19 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D20 D(14,5,6,7) -180.0 estimate D2E/DX2 ! ! D21 D(14,5,6,11) 0.0 estimate D2E/DX2 ! ! D22 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D23 D(5,6,7,10) -180.0 estimate D2E/DX2 ! ! D24 D(11,6,7,8) -180.0 estimate D2E/DX2 ! ! D25 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D26 D(5,6,11,12) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,11,13) -180.0 estimate D2E/DX2 ! ! D28 D(7,6,11,12) -180.0 estimate D2E/DX2 ! ! D29 D(7,6,11,13) 0.0 estimate D2E/DX2 ! ! D30 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D31 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D32 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D33 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= 89 maximum allowed number of steps= 108. 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 2.532691 -0.000000 1.537750 5 6 0 3.766344 -0.000000 2.250000 6 6 0 3.766344 -0.000000 3.674500 7 6 0 2.532691 -0.000000 4.386750 8 6 0 1.299038 0.000000 3.674500 9 1 0 0.355070 0.000000 4.219500 10 1 0 2.532691 0.000000 5.476750 11 7 0 5.082703 -0.000000 4.434500 12 1 0 6.009350 -0.000000 3.899500 13 1 0 5.082703 -0.000000 5.504500 14 1 0 4.710312 -0.000000 1.705000 15 1 0 2.532691 -0.000000 0.447750 16 1 0 -1.027662 -0.000000 -0.363333 17 1 0 0.513831 0.889981 -0.363333 18 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 2.962972 2.532973 1.424500 0.000000 5 C 4.387237 3.840293 2.467306 1.424500 0.000000 6 C 5.261872 4.349000 2.849000 2.467306 1.424500 7 C 5.065383 3.840293 2.467306 2.849000 2.467306 8 C 3.897365 2.532973 1.424500 2.467306 2.849000 9 H 4.234413 2.742582 2.184034 3.454536 3.939000 10 H 6.034013 4.714771 3.454536 3.939000 3.454536 11 N 6.745270 5.869000 4.369000 3.859238 2.550459 12 H 7.163686 6.470695 4.990781 4.202978 2.784228 13 H 7.492222 6.470695 4.990781 4.715683 3.510637 14 H 5.009398 4.714771 3.454536 2.184034 1.090000 15 H 2.571965 2.742582 2.184034 1.090000 2.184034 16 H 1.090000 2.127933 3.499006 4.036116 5.460037 17 H 1.090000 2.127933 2.870214 2.912384 4.266195 18 H 1.090000 2.127933 2.870214 2.912384 4.266195 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 N 1.520000 2.550459 3.859238 4.732519 2.754786 12 H 2.254263 3.510637 4.715683 5.663328 3.817705 13 H 2.254263 2.784228 4.202978 4.899157 2.550163 14 H 2.184034 3.454536 3.939000 5.029000 4.355242 15 H 3.454536 3.939000 3.454536 4.355242 5.029000 16 H 6.267902 5.936279 4.660218 4.786889 6.839787 17 H 5.260704 5.237476 4.208648 4.671149 6.242951 18 H 5.260704 5.237476 4.208648 4.671149 6.242951 11 12 13 14 15 11 N 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 H 2.754786 2.550163 3.817705 0.000000 15 H 4.732519 4.899157 5.663328 2.514500 0.000000 16 H 7.768897 8.227472 8.471601 6.099373 3.651571 17 H 6.684749 7.011744 7.489868 4.762407 2.350685 18 H 6.684749 7.011744 7.489868 4.762407 2.350685 16 17 18 16 H 0.000000 17 H 1.779963 0.000000 18 H 1.779963 1.779963 0.000000 Stoichiometry C7H9NO Framework group CS[SG(C7H7NO),X(H2)] Deg. of freedom 32 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 -1.107594 3.228424 0.000000 2 8 0 0.191444 2.478424 0.000000 3 6 0 0.191444 0.978424 0.000000 4 6 0 -1.042209 0.266174 0.000000 5 6 0 -1.042209 -1.158326 -0.000000 6 6 0 0.191444 -1.870576 0.000000 7 6 0 1.425097 -1.158326 -0.000000 8 6 0 1.425097 0.266174 0.000000 9 1 0 2.369065 0.811174 0.000000 10 1 0 2.369065 -1.703326 0.000000 11 7 0 0.191444 -3.390576 -0.000000 12 1 0 -0.735203 -3.925576 -0.000000 13 1 0 1.118091 -3.925576 -0.000000 14 1 0 -1.986177 -1.703326 -0.000000 15 1 0 -1.986177 0.811174 -0.000000 16 1 0 -0.908419 4.300072 0.000000 17 1 0 -1.679165 2.965100 -0.889981 18 1 0 -1.679165 2.965100 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5719288 0.9057946 0.7596412 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 230 symmetry adapted cartesian basis functions of A' symmetry. There are 85 symmetry adapted cartesian basis functions of A" symmetry. There are 212 symmetry adapted basis functions of A' symmetry. There are 85 symmetry adapted basis functions of A" symmetry. 297 basis functions, 450 primitive gaussians, 315 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 408.4234086039 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+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= 297 RedAO= T EigKep= 2.40D-06 NBF= 212 85 NBsUse= 297 1.00D-06 EigRej= -1.00D+00 NBFU= 212 85 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") 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') 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) = -402.210279513 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0073 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14110 -14.32775 -10.23872 -10.23042 -10.22402 Alpha occ. eigenvalues -- -10.18675 -10.18580 -10.18523 -10.18440 -1.00073 Alpha occ. eigenvalues -- -0.87687 -0.82405 -0.74722 -0.72921 -0.68504 Alpha occ. eigenvalues -- -0.61607 -0.58637 -0.51969 -0.50096 -0.48244 Alpha occ. eigenvalues -- -0.45428 -0.44978 -0.44909 -0.43023 -0.41379 Alpha occ. eigenvalues -- -0.39091 -0.37806 -0.36305 -0.32709 -0.32215 Alpha occ. eigenvalues -- -0.27175 -0.25625 -0.19900 Alpha virt. eigenvalues -- -0.02458 -0.00592 0.00021 0.00443 0.02024 Alpha virt. eigenvalues -- 0.02545 0.02746 0.04635 0.05081 0.06110 Alpha virt. eigenvalues -- 0.07321 0.07746 0.08133 0.08955 0.09826 Alpha virt. eigenvalues -- 0.10336 0.10499 0.12016 0.12519 0.12593 Alpha virt. eigenvalues -- 0.13507 0.14067 0.14170 0.14652 0.15346 Alpha virt. eigenvalues -- 0.16314 0.16394 0.17707 0.18482 0.19045 Alpha virt. eigenvalues -- 0.19213 0.19775 0.20667 0.20843 0.20846 Alpha virt. eigenvalues -- 0.21464 0.21995 0.22380 0.22898 0.24080 Alpha virt. eigenvalues -- 0.24591 0.25072 0.26831 0.27253 0.27969 Alpha virt. eigenvalues -- 0.28904 0.29008 0.30749 0.31608 0.32292 Alpha virt. eigenvalues -- 0.32901 0.35106 0.35768 0.38699 0.39545 Alpha virt. eigenvalues -- 0.41978 0.45605 0.47722 0.48421 0.50111 Alpha virt. eigenvalues -- 0.50957 0.51164 0.53142 0.53592 0.53749 Alpha virt. eigenvalues -- 0.53811 0.56972 0.57783 0.58224 0.59393 Alpha virt. eigenvalues -- 0.60404 0.61245 0.61741 0.61755 0.63993 Alpha virt. eigenvalues -- 0.64531 0.65681 0.66323 0.66712 0.67649 Alpha virt. eigenvalues -- 0.68265 0.69235 0.70203 0.72011 0.74318 Alpha virt. eigenvalues -- 0.75485 0.76877 0.77070 0.77683 0.78594 Alpha virt. eigenvalues -- 0.79979 0.81020 0.81182 0.82610 0.83319 Alpha virt. eigenvalues -- 0.83692 0.84915 0.85611 0.86269 0.90217 Alpha virt. eigenvalues -- 0.90787 0.92616 0.96808 0.98021 1.01108 Alpha virt. eigenvalues -- 1.04869 1.05393 1.08673 1.11744 1.14122 Alpha virt. eigenvalues -- 1.14344 1.15915 1.17626 1.17930 1.19953 Alpha virt. eigenvalues -- 1.21813 1.23973 1.24129 1.27256 1.27730 Alpha virt. eigenvalues -- 1.28612 1.29183 1.32407 1.33972 1.34895 Alpha virt. eigenvalues -- 1.35159 1.37339 1.40420 1.42509 1.43796 Alpha virt. eigenvalues -- 1.44247 1.49720 1.52512 1.54876 1.55158 Alpha virt. eigenvalues -- 1.60355 1.60767 1.62388 1.63280 1.70081 Alpha virt. eigenvalues -- 1.70268 1.74351 1.74536 1.75065 1.76233 Alpha virt. eigenvalues -- 1.81739 1.83688 1.84017 1.88682 1.92344 Alpha virt. eigenvalues -- 1.95124 1.95560 1.97960 2.00273 2.11405 Alpha virt. eigenvalues -- 2.15491 2.15862 2.18483 2.19693 2.20082 Alpha virt. eigenvalues -- 2.22655 2.30887 2.33754 2.35187 2.38540 Alpha virt. eigenvalues -- 2.40372 2.41812 2.54010 2.56969 2.58224 Alpha virt. eigenvalues -- 2.60581 2.61080 2.61824 2.63655 2.72938 Alpha virt. eigenvalues -- 2.74793 2.76427 2.79347 2.79996 2.80731 Alpha virt. eigenvalues -- 2.83304 2.85066 2.85087 2.86191 2.86355 Alpha virt. eigenvalues -- 2.93719 3.01244 3.06315 3.07259 3.08385 Alpha virt. eigenvalues -- 3.10175 3.10509 3.11657 3.16974 3.19478 Alpha virt. eigenvalues -- 3.25997 3.27963 3.28436 3.30926 3.31803 Alpha virt. eigenvalues -- 3.34951 3.35026 3.36254 3.38268 3.38811 Alpha virt. eigenvalues -- 3.40261 3.44868 3.49561 3.49992 3.54380 Alpha virt. eigenvalues -- 3.55068 3.56571 3.57535 3.58041 3.58555 Alpha virt. eigenvalues -- 3.59250 3.62324 3.66134 3.68506 3.71458 Alpha virt. eigenvalues -- 3.76945 3.78121 3.79658 3.83440 3.87570 Alpha virt. eigenvalues -- 3.88774 3.92736 3.96126 3.97447 4.03696 Alpha virt. eigenvalues -- 4.05209 4.09064 4.18244 4.20021 4.29535 Alpha virt. eigenvalues -- 4.47210 4.49727 4.64203 4.74646 4.78026 Alpha virt. eigenvalues -- 4.85457 4.93381 4.98325 5.04798 5.13686 Alpha virt. eigenvalues -- 5.14497 5.29101 5.35416 5.42171 5.63181 Alpha virt. eigenvalues -- 6.95466 7.01367 7.05980 7.40424 7.50222 Alpha virt. eigenvalues -- 23.64065 23.90447 23.92709 23.94456 23.99131 Alpha virt. eigenvalues -- 24.05745 24.07987 35.58094 50.02690 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.839280 0.179113 -0.087801 -0.132173 -0.019795 -0.000879 2 O 0.179113 8.358275 0.625013 -0.056414 0.094947 -0.049436 3 C -0.087801 0.625013 6.591729 -0.284406 0.068012 -0.710129 4 C -0.132173 -0.056414 -0.284406 7.703706 -0.312414 0.106736 5 C -0.019795 0.094947 0.068012 -0.312414 6.670971 0.284618 6 C -0.000879 -0.049436 -0.710129 0.106736 0.284618 5.251579 7 C 0.011663 0.041932 0.203658 -0.589701 0.203940 0.147227 8 C 0.106411 -0.608207 -0.352897 -1.305827 -0.727637 0.383558 9 H 0.000943 0.002534 -0.036410 0.058044 -0.019033 0.024943 10 H 0.000187 -0.000306 0.028269 -0.006373 -0.011732 -0.118918 11 N 0.000015 0.000386 0.001482 0.058963 -0.092391 0.153634 12 H 0.000001 -0.000007 0.000393 0.008523 0.039675 -0.049288 13 H 0.000004 -0.000005 0.000968 -0.000020 -0.020805 -0.051908 14 H 0.000633 -0.000380 0.010034 0.003630 0.419943 -0.087260 15 H 0.007438 -0.009902 -0.133474 0.475752 -0.042052 0.041385 16 H 0.396363 -0.040189 0.028390 -0.020470 -0.004097 0.000333 17 H 0.413879 -0.028840 -0.055762 0.045391 0.019447 -0.000091 18 H 0.413879 -0.028840 -0.055762 0.045391 0.019447 -0.000091 7 8 9 10 11 12 1 C 0.011663 0.106411 0.000943 0.000187 0.000015 0.000001 2 O 0.041932 -0.608207 0.002534 -0.000306 0.000386 -0.000007 3 C 0.203658 -0.352897 -0.036410 0.028269 0.001482 0.000393 4 C -0.589701 -1.305827 0.058044 -0.006373 0.058963 0.008523 5 C 0.203940 -0.727637 -0.019033 -0.011732 -0.092391 0.039675 6 C 0.147227 0.383558 0.024943 -0.118918 0.153634 -0.049288 7 C 6.129966 -0.250534 -0.103738 0.467156 -0.088272 -0.016246 8 C -0.250534 8.598452 0.411501 -0.025315 0.047062 -0.000144 9 H -0.103738 0.411501 0.564513 -0.005355 -0.000671 0.000017 10 H 0.467156 -0.025315 -0.005355 0.588660 -0.008508 0.000211 11 N -0.088272 0.047062 -0.000671 -0.008508 6.892893 0.357070 12 H -0.016246 -0.000144 0.000017 0.000211 0.357070 0.425904 13 H 0.048278 0.006513 -0.000019 0.005049 0.356903 -0.015052 14 H 0.003732 -0.019200 0.000093 -0.000336 -0.009615 0.005236 15 H -0.007905 -0.001048 -0.000292 0.000089 -0.000849 -0.000016 16 H -0.000528 0.016062 -0.000062 -0.000000 -0.000000 -0.000000 17 H 0.001204 -0.022222 0.000071 -0.000001 0.000007 0.000000 18 H 0.001204 -0.022222 0.000071 -0.000001 0.000007 0.000000 13 14 15 16 17 18 1 C 0.000004 0.000633 0.007438 0.396363 0.413879 0.413879 2 O -0.000005 -0.000380 -0.009902 -0.040189 -0.028840 -0.028840 3 C 0.000968 0.010034 -0.133474 0.028390 -0.055762 -0.055762 4 C -0.000020 0.003630 0.475752 -0.020470 0.045391 0.045391 5 C -0.020805 0.419943 -0.042052 -0.004097 0.019447 0.019447 6 C -0.051908 -0.087260 0.041385 0.000333 -0.000091 -0.000091 7 C 0.048278 0.003732 -0.007905 -0.000528 0.001204 0.001204 8 C 0.006513 -0.019200 -0.001048 0.016062 -0.022222 -0.022222 9 H -0.000019 0.000093 -0.000292 -0.000062 0.000071 0.000071 10 H 0.005049 -0.000336 0.000089 -0.000000 -0.000001 -0.000001 11 N 0.356903 -0.009615 -0.000849 -0.000000 0.000007 0.000007 12 H -0.015052 0.005236 -0.000016 -0.000000 0.000000 0.000000 13 H 0.425606 0.000198 0.000018 0.000000 -0.000000 -0.000000 14 H 0.000198 0.594212 -0.005192 -0.000002 0.000034 0.000034 15 H 0.000018 -0.005192 0.586840 0.000018 -0.000753 -0.000753 16 H 0.000000 -0.000002 0.000018 0.540655 -0.027961 -0.027961 17 H -0.000000 0.000034 -0.000753 -0.027961 0.576848 -0.050537 18 H -0.000000 0.000034 -0.000753 -0.027961 -0.050537 0.576848 Mulliken charges: 1 1 C -0.129161 2 O -0.479673 3 C 0.158694 4 C 0.201664 5 C -0.571043 6 C 0.673986 7 C -0.203036 8 C -0.234306 9 H 0.102850 10 H 0.087223 11 N -0.668116 12 H 0.243724 13 H 0.244271 14 H 0.084204 15 H 0.090698 16 H 0.139448 17 H 0.129287 18 H 0.129287 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.268861 2 O -0.479673 3 C 0.158694 4 C 0.292361 5 C -0.486839 6 C 0.673986 7 C -0.115813 8 C -0.131456 11 N -0.180122 Electronic spatial extent (au): = 1484.7689 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3523 Y= -1.2444 Z= -0.0000 Tot= 1.8378 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.5981 YY= -43.2987 ZZ= -60.0451 XY= -5.4462 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3825 YY= 6.6819 ZZ= -10.0644 XY= -5.4462 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.9110 YYY= -17.9344 ZZZ= -0.0000 XYY= -14.8221 XXY= -6.4195 XXZ= -0.0000 XZZ= -1.9342 YZZ= 9.7435 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -379.4752 YYYY= -1213.7975 ZZZZ= -77.3991 XXXY= 92.1382 XXXZ= 0.0000 YYYX= 38.5750 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -263.4969 XXZZ= -88.4129 YYZZ= -293.6354 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 32.9984 N-N= 4.084234086039D+02 E-N=-1.753264563541D+03 KE= 3.993083980546D+02 Symmetry A' KE= 3.829618736531D+02 Symmetry A" KE= 1.634652440154D+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 0.017654249 -0.000000000 0.034484739 2 8 0.031078158 -0.000000000 0.008001935 3 6 -0.013287123 0.000000000 -0.032261507 4 6 -0.001233812 0.000000000 0.024619916 5 6 -0.020407083 0.000000000 0.012807374 6 6 0.039098985 -0.000000001 0.020787076 7 6 -0.001203502 -0.000000000 -0.026750576 8 6 0.012148801 -0.000000000 -0.014159885 9 1 0.004205359 -0.000000000 -0.003437730 10 1 -0.001049111 -0.000000000 -0.005143332 11 7 -0.020388147 0.000000000 -0.011647439 12 1 -0.043882175 0.000000001 0.026343791 13 1 0.000882683 -0.000000000 -0.051151621 14 1 -0.004408321 0.000000000 0.002041363 15 1 0.001781929 0.000000000 0.006755346 16 1 -0.000885447 0.000000000 0.010379374 17 1 -0.000052722 0.001514296 -0.000834412 18 1 -0.000052722 -0.001514296 -0.000834412 ------------------------------------------------------------------- Cartesian Forces: Max 0.051151621 RMS 0.016098327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073122980 RMS 0.017536729 Search for a local minimum. Step number 1 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00369 0.00369 0.01289 Eigenvalues --- 0.01517 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.09988 0.09988 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22978 0.24000 0.25000 0.25000 0.25000 Eigenvalues --- 0.30367 0.32377 0.32377 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.37230 0.37230 0.38396 0.38761 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 RFO step: Lambda=-6.10514851D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.758 Iteration 1 RMS(Cart)= 0.08933723 RMS(Int)= 0.00051238 Iteration 2 RMS(Cart)= 0.00067066 RMS(Int)= 0.00005555 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00005555 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005555 ClnCor: largest displacement from symmetrization is 1.22D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.04319 0.00000 -0.08503 -0.08503 2.74956 R2 2.05980 -0.00263 0.00000 -0.00486 -0.00486 2.05494 R3 2.05980 0.00149 0.00000 0.00276 0.00276 2.06256 R4 2.05980 0.00149 0.00000 0.00276 0.00276 2.06256 R5 2.83459 -0.06694 0.00000 -0.13178 -0.13178 2.70281 R6 2.69191 -0.02983 0.00000 -0.04726 -0.04725 2.64467 R7 2.69191 -0.03555 0.00000 -0.05646 -0.05645 2.63547 R8 2.69191 -0.02938 0.00000 -0.04631 -0.04631 2.64560 R9 2.05980 -0.00676 0.00000 -0.01251 -0.01251 2.04729 R10 2.69191 -0.02961 0.00000 -0.04660 -0.04661 2.64530 R11 2.05980 -0.00484 0.00000 -0.00896 -0.00896 2.05084 R12 2.69191 -0.02750 0.00000 -0.04342 -0.04343 2.64849 R13 2.87238 -0.07312 0.00000 -0.15188 -0.15188 2.72050 R14 2.69191 -0.03146 0.00000 -0.04991 -0.04991 2.64201 R15 2.05980 -0.00514 0.00000 -0.00952 -0.00952 2.05028 R16 2.05980 -0.00536 0.00000 -0.00992 -0.00992 2.04988 R17 2.02201 -0.05118 0.00000 -0.08946 -0.08946 1.93255 R18 2.02201 -0.05115 0.00000 -0.08942 -0.08942 1.93259 A1 1.91063 -0.01684 0.00000 -0.06047 -0.06059 1.85004 A2 1.91063 0.00360 0.00000 0.01371 0.01350 1.92414 A3 1.91063 0.00360 0.00000 0.01371 0.01350 1.92414 A4 1.91063 0.00393 0.00000 0.01069 0.01057 1.92120 A5 1.91063 0.00393 0.00000 0.01069 0.01057 1.92120 A6 1.91063 0.00179 0.00000 0.01166 0.01138 1.92201 A7 2.09440 -0.02478 0.00000 -0.06034 -0.06034 2.03405 A8 2.09440 0.01438 0.00000 0.03520 0.03518 2.12958 A9 2.09440 -0.01885 0.00000 -0.04575 -0.04576 2.04863 A10 2.09440 0.00447 0.00000 0.01055 0.01058 2.10498 A11 2.09440 -0.00186 0.00000 -0.00470 -0.00469 2.08971 A12 2.09440 0.00277 0.00000 0.00864 0.00863 2.10303 A13 2.09440 -0.00090 0.00000 -0.00394 -0.00395 2.09045 A14 2.09440 -0.00109 0.00000 -0.00206 -0.00208 2.09232 A15 2.09440 0.00010 0.00000 -0.00051 -0.00050 2.09389 A16 2.09440 0.00099 0.00000 0.00257 0.00258 2.09697 A17 2.09440 -0.00023 0.00000 0.00011 0.00009 2.09448 A18 2.09440 0.00028 0.00000 0.00035 0.00037 2.09476 A19 2.09440 -0.00005 0.00000 -0.00047 -0.00045 2.09394 A20 2.09440 0.00100 0.00000 0.00275 0.00274 2.09714 A21 2.09440 0.00058 0.00000 0.00233 0.00233 2.09673 A22 2.09440 -0.00158 0.00000 -0.00508 -0.00507 2.08932 A23 2.09440 -0.00229 0.00000 -0.00667 -0.00665 2.08775 A24 2.09440 0.00024 0.00000 0.00025 0.00024 2.09463 A25 2.09440 0.00204 0.00000 0.00642 0.00641 2.10080 A26 2.09440 0.00058 0.00000 0.00200 0.00200 2.09639 A27 2.09440 0.00060 0.00000 0.00206 0.00206 2.09645 A28 2.09440 -0.00118 0.00000 -0.00406 -0.00406 2.09034 D1 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D2 -1.04720 -0.00330 0.00000 -0.01554 -0.01566 -1.06285 D3 1.04720 0.00330 0.00000 0.01554 0.01566 1.06285 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.073123 0.000450 NO RMS Force 0.017537 0.000300 NO Maximum Displacement 0.277340 0.001800 NO RMS Displacement 0.089289 0.001200 NO Predicted change in Energy=-3.149371D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094648 0.000000 0.108445 2 8 0 0.059329 0.000000 1.563020 3 6 0 1.322957 -0.000000 2.233021 4 6 0 2.534337 -0.000000 1.532197 5 6 0 3.744096 -0.000000 2.236798 6 6 0 3.735867 -0.000000 3.636606 7 6 0 2.518077 -0.000000 4.330322 8 6 0 1.309434 0.000000 3.627585 9 1 0 0.364925 0.000000 4.161047 10 1 0 2.509262 -0.000000 5.415247 11 7 0 4.978103 -0.000000 4.364191 12 1 0 5.867936 -0.000000 3.860175 13 1 0 4.973824 -0.000000 5.386864 14 1 0 4.685744 -0.000000 1.697273 15 1 0 2.542729 -0.000000 0.448848 16 1 0 -0.943073 0.000000 -0.216571 17 1 0 0.601738 0.894744 -0.257035 18 1 0 0.601738 -0.894745 -0.257035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.455004 0.000000 3 C 2.454091 1.430264 0.000000 4 C 2.824739 2.475199 1.399498 0.000000 5 C 4.224731 3.745862 2.421142 1.399992 0.000000 6 C 5.070148 4.220982 2.791449 2.423265 1.399833 7 C 4.867983 3.701811 2.413915 2.798172 2.426101 8 C 3.722909 2.413543 1.394630 2.427146 2.803903 9 H 4.061605 2.615938 2.152931 3.408401 3.888641 10 H 5.830310 4.565285 3.396157 3.883131 3.409891 11 N 6.477615 5.660467 4.231073 3.740612 2.459385 12 H 6.885226 6.246345 4.827470 4.066001 2.673210 13 H 7.188050 6.226880 4.824475 4.561749 3.381590 14 H 4.858244 4.628362 3.405197 2.157731 1.085260 15 H 2.471635 2.721885 2.161277 1.083382 2.154076 16 H 1.087428 2.042488 3.336974 3.892373 5.290423 17 H 1.091460 2.099375 2.742463 2.781521 4.110253 18 H 1.091460 2.099375 2.742463 2.781521 4.110253 6 7 8 9 10 6 C 0.000000 7 C 1.401518 0.000000 8 C 2.426450 1.398091 0.000000 9 H 3.411494 2.159796 1.084748 0.000000 10 H 2.160584 1.084961 2.152980 2.484189 0.000000 11 N 1.439628 2.460259 3.741887 4.617648 2.683262 12 H 2.143759 3.382690 4.564432 5.511230 3.701208 13 H 2.143814 2.673382 4.064827 4.769127 2.464726 14 H 2.159463 3.410532 3.889162 4.973898 4.308180 15 H 3.403730 3.881552 3.409603 4.303865 4.966512 16 H 6.061308 5.714351 4.455483 4.568851 6.605755 17 H 5.077773 5.051413 4.048663 4.513989 6.050950 18 H 5.077773 5.051413 4.048663 4.513989 6.050950 11 12 13 14 15 11 N 0.000000 12 H 1.022660 0.000000 13 H 1.022682 1.769241 0.000000 14 H 2.682895 2.464898 3.700820 0.000000 15 H 4.610960 4.763838 5.504019 2.480136 0.000000 16 H 7.486234 7.937865 8.149120 5.945282 3.548747 17 H 6.427197 6.744244 7.195088 4.615083 2.250841 18 H 6.427197 6.744244 7.195088 4.615083 2.250841 16 17 18 16 H 0.000000 17 H 1.785678 0.000000 18 H 1.785678 1.789489 0.000000 Stoichiometry C7H9NO Framework group CS[SG(C7H7NO),X(H2)] Deg. of freedom 32 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 -1.575653 2.861398 -0.000000 2 8 0 -0.196890 2.396588 -0.000000 3 6 0 0.000000 0.979941 -0.000000 4 6 0 -1.073204 0.081704 -0.000000 5 6 0 -0.825363 -1.296176 0.000000 6 6 0 0.492669 -1.767689 0.000000 7 6 0 1.561389 -0.860997 0.000000 8 6 0 1.314917 0.515198 0.000000 9 1 0 2.139506 1.219989 0.000000 10 1 0 2.583768 -1.224153 0.000000 11 7 0 0.750986 -3.183951 0.000000 12 1 0 -0.027217 -3.847453 0.000000 13 1 0 1.713322 -3.530058 0.000000 14 1 0 -1.654669 -1.996204 0.000000 15 1 0 -2.093957 0.444719 -0.000000 16 1 0 -1.525750 3.947681 -0.000000 17 1 0 -2.092656 2.510080 -0.894744 18 1 0 -2.092656 2.510080 0.894744 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7269725 0.9744309 0.8120798 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 230 symmetry adapted cartesian basis functions of A' symmetry. There are 85 symmetry adapted cartesian basis functions of A" symmetry. There are 212 symmetry adapted basis functions of A' symmetry. There are 85 symmetry adapted basis functions of A" symmetry. 297 basis functions, 450 primitive gaussians, 315 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.9794360421 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+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= 297 RedAO= T EigKep= 1.97D-06 NBF= 212 85 NBsUse= 297 1.00D-06 EigRej= -1.00D+00 NBFU= 212 85 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384987/Gau-124834.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.996269 0.000000 -0.000000 -0.086308 Ang= -9.90 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") 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') 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) = -402.242771117 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0052 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 0.001624017 0.000000000 0.022227805 2 8 0.023204091 -0.000000000 0.000870905 3 6 -0.020666431 0.000000000 -0.023082046 4 6 0.000937490 0.000000000 0.008307981 5 6 -0.009493555 0.000000000 0.002774855 6 6 0.032010478 -0.000000000 0.016806616 7 6 -0.005714394 0.000000000 -0.009501853 8 6 0.006610384 -0.000000000 0.000412199 9 1 0.000795793 -0.000000000 -0.001842922 10 1 0.000096420 -0.000000000 -0.000917395 11 7 -0.016475803 0.000000000 -0.009331597 12 1 -0.014725680 0.000000000 0.010368978 13 1 0.001836620 -0.000000000 -0.017910946 14 1 -0.000994471 0.000000000 0.000468067 15 1 0.001655258 -0.000000000 0.002692444 16 1 -0.000247052 0.000000000 0.001332907 17 1 -0.000226582 0.000680474 -0.001837999 18 1 -0.000226582 -0.000680474 -0.001837999 ------------------------------------------------------------------- Cartesian Forces: Max 0.032010478 RMS 0.009299761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033866276 RMS 0.006933606 Search for a local minimum. Step number 2 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.25D-02 DEPred=-3.15D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0238D-01 Trust test= 1.03D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00369 0.00369 0.01289 Eigenvalues --- 0.01520 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.09878 0.10335 Eigenvalues --- 0.15876 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16253 0.21773 Eigenvalues --- 0.22229 0.23002 0.24415 0.25000 0.25510 Eigenvalues --- 0.29434 0.31592 0.32378 0.34804 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34856 Eigenvalues --- 0.37230 0.37447 0.38309 0.38655 0.41750 Eigenvalues --- 0.41790 0.41790 0.47042 RFO step: Lambda=-4.44021088D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.46124. Iteration 1 RMS(Cart)= 0.05860022 RMS(Int)= 0.00131671 Iteration 2 RMS(Cart)= 0.00218155 RMS(Int)= 0.00005579 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00005577 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005577 ClnCor: largest displacement from symmetrization is 1.22D-07 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74956 -0.01986 -0.03922 -0.02616 -0.06538 2.68418 R2 2.05494 -0.00016 -0.00224 0.00280 0.00056 2.05550 R3 2.06256 0.00107 0.00127 0.00245 0.00372 2.06628 R4 2.06256 0.00107 0.00127 0.00245 0.00372 2.06628 R5 2.70281 -0.03104 -0.06078 -0.04171 -0.10249 2.60031 R6 2.64467 -0.00696 -0.02179 0.00807 -0.01372 2.63094 R7 2.63547 -0.00613 -0.02604 0.01707 -0.00897 2.62650 R8 2.64560 -0.00625 -0.02136 0.01008 -0.01128 2.63432 R9 2.04729 -0.00268 -0.00577 -0.00215 -0.00792 2.03938 R10 2.64530 -0.00581 -0.02150 0.01179 -0.00971 2.63559 R11 2.05084 -0.00110 -0.00413 0.00187 -0.00226 2.04858 R12 2.64849 -0.00465 -0.02003 0.01349 -0.00654 2.64194 R13 2.72050 -0.03387 -0.07005 -0.04717 -0.11723 2.60328 R14 2.64201 -0.00903 -0.02302 0.00259 -0.02043 2.62158 R15 2.05028 -0.00092 -0.00439 0.00301 -0.00138 2.04890 R16 2.04988 -0.00160 -0.00458 0.00048 -0.00410 2.04578 R17 1.93255 -0.01792 -0.04126 -0.00666 -0.04792 1.88462 R18 1.93259 -0.01792 -0.04124 -0.00667 -0.04792 1.88467 A1 1.85004 -0.00331 -0.02795 0.02730 -0.00072 1.84932 A2 1.92414 0.00257 0.00623 0.01064 0.01667 1.94080 A3 1.92414 0.00257 0.00623 0.01064 0.01667 1.94080 A4 1.92120 -0.00056 0.00487 -0.01633 -0.01154 1.90966 A5 1.92120 -0.00056 0.00487 -0.01633 -0.01154 1.90966 A6 1.92201 -0.00075 0.00525 -0.01458 -0.00963 1.91239 A7 2.03405 0.00274 -0.02783 0.06381 0.03597 2.07002 A8 2.12958 0.01252 0.01623 0.04447 0.06070 2.19027 A9 2.04863 -0.00924 -0.02111 -0.01587 -0.03698 2.01165 A10 2.10498 -0.00328 0.00488 -0.02860 -0.02372 2.08126 A11 2.08971 0.00073 -0.00216 0.00778 0.00562 2.09533 A12 2.10303 0.00135 0.00398 0.00532 0.00930 2.11233 A13 2.09045 -0.00208 -0.00182 -0.01310 -0.01492 2.07553 A14 2.09232 0.00304 -0.00096 0.02096 0.02000 2.11232 A15 2.09389 -0.00161 -0.00023 -0.00981 -0.01004 2.08385 A16 2.09697 -0.00143 0.00119 -0.01115 -0.00996 2.08701 A17 2.09448 -0.00507 0.00004 -0.02988 -0.02983 2.06465 A18 2.09476 0.00292 0.00017 0.01681 0.01697 2.11173 A19 2.09394 0.00215 -0.00021 0.01307 0.01286 2.10680 A20 2.09714 0.00207 0.00126 0.00970 0.01096 2.10810 A21 2.09673 -0.00113 0.00108 -0.00921 -0.00813 2.08860 A22 2.08932 -0.00094 -0.00234 -0.00049 -0.00283 2.08649 A23 2.08775 0.00250 -0.00307 0.02003 0.01697 2.10471 A24 2.09463 -0.00249 0.00011 -0.01810 -0.01799 2.07664 A25 2.10080 -0.00001 0.00296 -0.00193 0.00102 2.10183 A26 2.09639 0.00114 0.00092 0.00819 0.00911 2.10550 A27 2.09645 0.00113 0.00095 0.00809 0.00904 2.10550 A28 2.09034 -0.00227 -0.00187 -0.01629 -0.01816 2.07218 D1 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -1.06285 -0.00123 -0.00722 0.00210 -0.00529 -1.06814 D3 1.06285 0.00123 0.00722 -0.00210 0.00529 1.06814 D4 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.033866 0.000450 NO RMS Force 0.006934 0.000300 NO Maximum Displacement 0.227755 0.001800 NO RMS Displacement 0.058431 0.001200 NO Predicted change in Energy=-7.381645D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064332 0.000000 0.157969 2 8 0 0.125131 0.000000 1.577075 3 6 0 1.360307 -0.000000 2.183530 4 6 0 2.585491 -0.000000 1.522286 5 6 0 3.772941 -0.000000 2.252538 6 6 0 3.759227 -0.000000 3.647166 7 6 0 2.521762 -0.000000 4.297737 8 6 0 1.338688 0.000000 3.573245 9 1 0 0.383642 0.000000 4.083012 10 1 0 2.485142 -0.000000 5.381349 11 7 0 4.933105 -0.000000 4.368120 12 1 0 5.815244 -0.000000 3.902890 13 1 0 4.917081 -0.000000 5.365317 14 1 0 4.720959 -0.000000 1.726746 15 1 0 2.635790 -0.000000 0.444266 16 1 0 -0.993318 0.000000 -0.096048 17 1 0 0.538071 0.893333 -0.258099 18 1 0 0.538071 -0.893333 -0.258099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420407 0.000000 3 C 2.404672 1.376026 0.000000 4 C 2.866636 2.460970 1.392236 0.000000 5 C 4.259225 3.709820 2.413620 1.394024 0.000000 6 C 5.082002 4.182336 2.810168 2.427503 1.394695 7 C 4.814212 3.625720 2.412229 2.776183 2.397559 8 C 3.645283 2.336111 1.389883 2.400198 2.769450 9 H 3.938010 2.519236 2.135862 3.377197 3.852010 10 H 5.757084 4.476846 3.389882 3.860368 3.383472 11 N 6.436639 5.559366 4.187758 3.689182 2.412814 12 H 6.862756 6.147097 4.775213 4.012303 2.625769 13 H 7.117980 6.108483 4.772254 4.495019 3.316391 14 H 4.913779 4.598264 3.391553 2.145233 1.084064 15 H 2.587346 2.754390 2.156826 1.079193 2.136109 16 H 1.087726 2.012528 3.276588 3.927707 5.313481 17 H 1.093428 2.082408 2.726842 2.856526 4.191148 18 H 1.093428 2.082408 2.726842 2.856526 4.191148 6 7 8 9 10 6 C 0.000000 7 C 1.398057 0.000000 8 C 2.421667 1.387283 0.000000 9 H 3.403607 2.148876 1.082579 0.000000 10 H 2.151902 1.084230 2.140934 2.470219 0.000000 11 N 1.377594 2.412370 3.681258 4.558389 2.649369 12 H 2.071859 3.317066 4.488677 5.434588 3.643545 13 H 2.071876 2.622457 4.002052 4.711303 2.431991 14 H 2.147776 3.383262 3.853480 4.936022 4.284273 15 H 3.394213 3.855158 3.387179 4.279328 4.939381 16 H 6.049656 5.626823 4.347639 4.400064 6.488572 17 H 5.140524 5.048635 4.014751 4.434764 6.032620 18 H 5.140524 5.048635 4.014751 4.434764 6.032620 11 12 13 14 15 11 N 0.000000 12 H 0.997301 0.000000 13 H 0.997326 1.716214 0.000000 14 H 2.649881 2.435788 3.643853 0.000000 15 H 4.546899 4.697979 5.424116 2.447996 0.000000 16 H 7.419656 7.896076 8.047318 5.997961 3.669109 17 H 6.443312 6.779412 7.183076 4.715315 2.385746 18 H 6.443312 6.779412 7.183076 4.715315 2.385746 16 17 18 16 H 0.000000 17 H 1.780296 0.000000 18 H 1.780296 1.786666 0.000000 Stoichiometry C7H9NO Framework group CS[SG(C7H7NO),X(H2)] Deg. of freedom 32 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 -1.356867 2.960148 0.000000 2 8 0 -0.074728 2.348857 0.000000 3 6 0 0.000000 0.974862 0.000000 4 6 0 -1.087963 0.106152 -0.000000 5 6 0 -0.880635 -1.272369 -0.000000 6 6 0 0.408138 -1.805510 -0.000000 7 6 0 1.491085 -0.921322 0.000000 8 6 0 1.287345 0.450918 0.000000 9 1 0 2.130198 1.130311 0.000000 10 1 0 2.502609 -1.311674 0.000000 11 7 0 0.612221 -3.167904 -0.000000 12 1 0 -0.161116 -3.797632 -0.000000 13 1 0 1.536162 -3.543392 -0.000000 14 1 0 -1.735484 -1.939023 -0.000000 15 1 0 -2.099694 0.481728 -0.000000 16 1 0 -1.176735 4.032855 0.000000 17 1 0 -1.925142 2.687011 -0.893333 18 1 0 -1.925142 2.687011 0.893333 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9166787 0.9883874 0.8272855 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 230 symmetry adapted cartesian basis functions of A' symmetry. There are 85 symmetry adapted cartesian basis functions of A" symmetry. There are 212 symmetry adapted basis functions of A' symmetry. There are 85 symmetry adapted basis functions of A" symmetry. 297 basis functions, 450 primitive gaussians, 315 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.7415230305 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+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= 297 RedAO= T EigKep= 1.86D-06 NBF= 212 85 NBsUse= 297 1.00D-06 EigRej= -1.00D+00 NBFU= 212 85 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384987/Gau-124834.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999675 -0.000000 0.000000 0.025508 Ang= 2.92 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") 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') 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) = -402.248713995 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0040 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 0.001612639 0.000000000 0.004637146 2 8 -0.000487414 -0.000000000 -0.002603392 3 6 -0.003232031 0.000000000 -0.003792801 4 6 -0.000586850 0.000000000 0.001052417 5 6 -0.002540805 0.000000000 -0.001060205 6 6 -0.000249645 -0.000000000 -0.002346018 7 6 -0.005517106 0.000000000 -0.001335384 8 6 0.004116152 -0.000000000 0.005760057 9 1 -0.000388170 0.000000000 -0.000243903 10 1 -0.000169322 0.000000000 0.000381220 11 7 0.000247337 -0.000000000 0.000217654 12 1 0.005057690 -0.000000000 -0.001120186 13 1 0.001217778 0.000000000 0.004968423 14 1 0.000194040 -0.000000000 -0.000563154 15 1 -0.000005233 -0.000000000 -0.001685446 16 1 -0.000255581 0.000000000 -0.000184407 17 1 0.000493260 0.000635113 -0.001041010 18 1 0.000493260 -0.000635113 -0.001041010 ------------------------------------------------------------------- Cartesian Forces: Max 0.005760057 RMS 0.001986726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007686110 RMS 0.001753139 Search for a local minimum. Step number 3 out of a maximum of 89 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= -5.94D-03 DEPred=-7.38D-03 R= 8.05D-01 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 8.4853D-01 6.4093D-01 Trust test= 8.05D-01 RLast= 2.14D-01 DXMaxT set to 6.41D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00369 0.00369 0.01273 Eigenvalues --- 0.01512 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.09697 0.10277 Eigenvalues --- 0.15665 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16014 0.16224 0.21912 Eigenvalues --- 0.22488 0.23088 0.24998 0.25365 0.26595 Eigenvalues --- 0.30124 0.32098 0.32515 0.34800 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34833 0.34918 Eigenvalues --- 0.37230 0.38181 0.38623 0.39238 0.41785 Eigenvalues --- 0.41790 0.41810 0.52825 RFO step: Lambda=-5.45398332D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.08708. Iteration 1 RMS(Cart)= 0.02060393 RMS(Int)= 0.00012858 Iteration 2 RMS(Cart)= 0.00021293 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000184 ClnCor: largest displacement from symmetrization is 1.23D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68418 -0.00247 0.00569 -0.01571 -0.01002 2.67416 R2 2.05550 0.00029 -0.00005 0.00068 0.00063 2.05614 R3 2.06628 0.00113 -0.00032 0.00338 0.00306 2.06934 R4 2.06628 0.00113 -0.00032 0.00338 0.00306 2.06934 R5 2.60031 -0.00156 0.00892 -0.01811 -0.00919 2.59113 R6 2.63094 -0.00078 0.00120 -0.00435 -0.00315 2.62779 R7 2.62650 0.00414 0.00078 0.00668 0.00746 2.63396 R8 2.63432 -0.00007 0.00098 -0.00250 -0.00152 2.63281 R9 2.03938 0.00168 0.00069 0.00329 0.00397 2.04335 R10 2.63559 0.00209 0.00085 0.00247 0.00332 2.63891 R11 2.04858 0.00044 0.00020 0.00069 0.00089 2.04947 R12 2.64194 0.00399 0.00057 0.00710 0.00767 2.64962 R13 2.60328 0.00769 0.01021 0.00703 0.01724 2.62052 R14 2.62158 -0.00188 0.00178 -0.00718 -0.00540 2.61618 R15 2.04890 0.00039 0.00012 0.00061 0.00073 2.04963 R16 2.04578 0.00023 0.00036 -0.00008 0.00028 2.04606 R17 1.88462 0.00500 0.00417 0.00522 0.00939 1.89401 R18 1.88467 0.00495 0.00417 0.00510 0.00927 1.89394 A1 1.84932 -0.00008 0.00006 -0.00354 -0.00347 1.84585 A2 1.94080 0.00077 -0.00145 0.00691 0.00546 1.94627 A3 1.94080 0.00077 -0.00145 0.00691 0.00546 1.94627 A4 1.90966 -0.00033 0.00100 -0.00300 -0.00199 1.90768 A5 1.90966 -0.00033 0.00100 -0.00300 -0.00199 1.90768 A6 1.91239 -0.00080 0.00084 -0.00450 -0.00366 1.90873 A7 2.07002 -0.00517 -0.00313 -0.01716 -0.02030 2.04973 A8 2.19027 -0.00347 -0.00529 -0.00508 -0.01037 2.17991 A9 2.01165 0.00437 0.00322 0.01093 0.01416 2.02581 A10 2.08126 -0.00090 0.00207 -0.00585 -0.00379 2.07747 A11 2.09533 0.00062 -0.00049 0.00218 0.00169 2.09701 A12 2.11233 -0.00039 -0.00081 0.00001 -0.00080 2.11153 A13 2.07553 -0.00022 0.00130 -0.00218 -0.00089 2.07464 A14 2.11232 0.00136 -0.00174 0.00715 0.00541 2.11773 A15 2.08385 -0.00109 0.00087 -0.00596 -0.00509 2.07876 A16 2.08701 -0.00027 0.00087 -0.00119 -0.00032 2.08669 A17 2.06465 -0.00232 0.00260 -0.01135 -0.00875 2.05590 A18 2.11173 0.00129 -0.00148 0.00638 0.00490 2.11663 A19 2.10680 0.00103 -0.00112 0.00497 0.00385 2.11066 A20 2.10810 0.00080 -0.00095 0.00472 0.00376 2.11186 A21 2.08860 -0.00024 0.00071 -0.00157 -0.00087 2.08773 A22 2.08649 -0.00056 0.00025 -0.00314 -0.00289 2.08359 A23 2.10471 0.00044 -0.00148 0.00316 0.00168 2.10639 A24 2.07664 -0.00063 0.00157 -0.00505 -0.00348 2.07317 A25 2.10183 0.00019 -0.00009 0.00189 0.00180 2.10363 A26 2.10550 0.00090 -0.00079 0.00619 0.00540 2.11091 A27 2.10550 0.00077 -0.00079 0.00543 0.00465 2.11014 A28 2.07218 -0.00167 0.00158 -0.01163 -0.01005 2.06214 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.06814 -0.00003 0.00046 -0.00199 -0.00154 -1.06968 D3 1.06814 0.00003 -0.00046 0.00199 0.00154 1.06968 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007686 0.000450 NO RMS Force 0.001753 0.000300 NO Maximum Displacement 0.064467 0.001800 NO RMS Displacement 0.020615 0.001200 NO Predicted change in Energy=-3.322754D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089494 0.000000 0.163341 2 8 0 0.112966 0.000000 1.578253 3 6 0 1.340171 -0.000000 2.189859 4 6 0 2.560948 -0.000000 1.523991 5 6 0 3.752158 -0.000000 2.246546 6 6 0 3.754531 -0.000000 3.642996 7 6 0 2.515292 -0.000000 4.298910 8 6 0 1.329949 0.000000 3.583652 9 1 0 0.377201 0.000000 4.098016 10 1 0 2.482617 -0.000000 5.383036 11 7 0 4.940973 -0.000000 4.360868 12 1 0 5.826928 -0.000000 3.892226 13 1 0 4.936175 -0.000000 5.363089 14 1 0 4.694631 -0.000000 1.709930 15 1 0 2.605690 -0.000000 0.443621 16 1 0 -0.962425 0.000000 -0.114762 17 1 0 0.572186 0.893498 -0.246286 18 1 0 0.572186 -0.893498 -0.246286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415106 0.000000 3 C 2.381380 1.371165 0.000000 4 C 2.821251 2.448584 1.390567 0.000000 5 C 4.213650 3.700045 2.412653 1.393221 0.000000 6 C 5.053761 4.186187 2.817932 2.432041 1.396452 7 C 4.794520 3.629483 2.414333 2.775294 2.396254 8 C 3.638304 2.345778 1.393830 2.399492 2.766757 9 H 3.945179 2.533579 2.137375 3.375552 3.849451 10 H 5.742146 4.482367 3.391394 3.859839 3.383682 11 N 6.415301 5.572486 4.204647 3.703025 2.425622 12 H 6.842714 6.164725 4.798859 4.034248 2.648195 13 H 7.108284 6.130933 4.795898 4.514463 3.333877 14 H 4.857904 4.583557 3.388619 2.141770 1.084534 15 H 2.531758 2.738807 2.156591 1.081296 2.136569 16 H 1.088060 2.005684 3.257795 3.885830 5.272862 17 H 1.095045 2.082826 2.706094 2.808451 4.138209 18 H 1.095045 2.082826 2.706094 2.808451 4.138209 6 7 8 9 10 6 C 0.000000 7 C 1.402118 0.000000 8 C 2.425308 1.384425 0.000000 9 H 3.407844 2.147509 1.082728 0.000000 10 H 2.155343 1.084618 2.136919 2.466587 0.000000 11 N 1.386717 2.426472 3.693719 4.571336 2.662394 12 H 2.087330 3.336514 4.507554 5.453612 3.661548 13 H 2.086864 2.644457 4.021351 4.731243 2.453640 14 H 2.149543 3.384130 3.851223 4.933879 4.287740 15 H 3.399388 3.856348 3.389293 4.280276 4.940947 16 H 6.030790 5.619166 4.351235 4.420644 6.487996 17 H 5.104133 5.023227 4.005118 4.439517 6.011435 18 H 5.104133 5.023227 4.005118 4.439517 6.011435 11 12 13 14 15 11 N 0.000000 12 H 1.002269 0.000000 13 H 1.002232 1.719558 0.000000 14 H 2.662360 2.458559 3.661136 0.000000 15 H 4.560523 4.719031 5.443558 2.442788 0.000000 16 H 7.408197 7.883608 8.049866 5.944055 3.611542 17 H 6.411748 6.748180 7.162949 4.649696 2.325822 18 H 6.411748 6.748180 7.162949 4.649696 2.325822 16 17 18 16 H 0.000000 17 H 1.780637 0.000000 18 H 1.780637 1.786996 0.000000 Stoichiometry C7H9NO Framework group CS[SG(C7H7NO),X(H2)] Deg. of freedom 32 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 -1.397364 2.914783 -0.000000 2 8 0 -0.098055 2.354137 0.000000 3 6 0 0.000000 0.986483 0.000000 4 6 0 -1.080669 0.111364 -0.000000 5 6 0 -0.866318 -1.265269 -0.000000 6 6 0 0.423957 -1.799375 -0.000000 7 6 0 1.502453 -0.903395 0.000000 8 6 0 1.292615 0.465035 0.000000 9 1 0 2.131108 1.150038 0.000000 10 1 0 2.517299 -1.286129 0.000000 11 7 0 0.635794 -3.169817 -0.000000 12 1 0 -0.134983 -3.810477 -0.000000 13 1 0 1.564290 -3.547129 0.000000 14 1 0 -1.721473 -1.932296 -0.000000 15 1 0 -2.096638 0.481511 -0.000000 16 1 0 -1.253824 3.993334 0.000000 17 1 0 -1.959970 2.624507 -0.893498 18 1 0 -1.959970 2.624507 0.893498 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8930357 0.9919952 0.8291370 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 230 symmetry adapted cartesian basis functions of A' symmetry. There are 85 symmetry adapted cartesian basis functions of A" symmetry. There are 212 symmetry adapted basis functions of A' symmetry. There are 85 symmetry adapted basis functions of A" symmetry. 297 basis functions, 450 primitive gaussians, 315 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.8421146125 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+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= 297 RedAO= T EigKep= 1.82D-06 NBF= 212 85 NBsUse= 297 1.00D-06 EigRej= -1.00D+00 NBFU= 212 85 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384987/Gau-124834.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999986 0.000000 -0.000000 -0.005253 Ang= -0.60 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") 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') 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) = -402.248991739 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0041 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 -0.001743760 0.000000000 0.000121631 2 8 -0.000624868 0.000000000 -0.001014696 3 6 -0.000084973 0.000000000 0.000665765 4 6 0.000497573 -0.000000000 -0.000188114 5 6 0.000621674 -0.000000000 0.000906934 6 6 0.001279101 -0.000000000 -0.000578506 7 6 -0.000731767 0.000000000 0.000066278 8 6 0.001284486 -0.000000000 0.001368807 9 1 -0.000238864 0.000000000 0.000062564 10 1 -0.000007869 0.000000000 0.000193759 11 7 -0.001472061 0.000000000 -0.000727483 12 1 0.000409559 -0.000000000 0.000008821 13 1 0.000192933 -0.000000000 0.000373006 14 1 0.000165983 -0.000000000 -0.000194637 15 1 0.000405104 -0.000000000 0.000213130 16 1 -0.000092432 -0.000000000 -0.000789450 17 1 0.000070090 0.000032391 -0.000243905 18 1 0.000070090 -0.000032391 -0.000243905 ------------------------------------------------------------------- Cartesian Forces: Max 0.001743760 RMS 0.000554924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003301242 RMS 0.000651186 Search for a local minimum. Step number 4 out of a maximum of 89 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= -2.78D-04 DEPred=-3.32D-04 R= 8.36D-01 TightC=F SS= 1.41D+00 RLast= 4.54D-02 DXNew= 1.0779D+00 1.3613D-01 Trust test= 8.36D-01 RLast= 4.54D-02 DXMaxT set to 6.41D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00369 0.00369 0.01269 Eigenvalues --- 0.01511 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.09656 0.10275 Eigenvalues --- 0.14538 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16038 0.16312 0.21613 Eigenvalues --- 0.22060 0.23016 0.24985 0.25210 0.27589 Eigenvalues --- 0.31531 0.32246 0.34661 0.34721 0.34812 Eigenvalues --- 0.34813 0.34813 0.34813 0.34861 0.36857 Eigenvalues --- 0.37230 0.38179 0.38350 0.40374 0.41424 Eigenvalues --- 0.41790 0.48014 0.50211 RFO step: Lambda=-6.34146026D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.13760. Iteration 1 RMS(Cart)= 0.00674876 RMS(Int)= 0.00000875 Iteration 2 RMS(Cart)= 0.00001216 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 ClnCor: largest displacement from symmetrization is 1.64D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67416 0.00118 0.00138 0.00041 0.00179 2.67595 R2 2.05614 0.00029 -0.00009 0.00075 0.00067 2.05680 R3 2.06934 0.00015 -0.00042 0.00103 0.00061 2.06995 R4 2.06934 0.00015 -0.00042 0.00103 0.00061 2.06995 R5 2.59113 0.00305 0.00126 0.00520 0.00646 2.59759 R6 2.62779 0.00142 0.00043 0.00171 0.00214 2.62993 R7 2.63396 0.00139 -0.00103 0.00381 0.00278 2.63674 R8 2.63281 0.00070 0.00021 0.00054 0.00075 2.63356 R9 2.04335 -0.00020 -0.00055 0.00035 -0.00019 2.04316 R10 2.63891 -0.00063 -0.00046 -0.00115 -0.00161 2.63730 R11 2.04947 0.00024 -0.00012 0.00067 0.00055 2.05002 R12 2.64962 0.00051 -0.00106 0.00208 0.00102 2.65064 R13 2.62052 -0.00092 -0.00237 0.00072 -0.00165 2.61886 R14 2.61618 -0.00029 0.00074 -0.00227 -0.00153 2.61466 R15 2.04963 0.00019 -0.00010 0.00050 0.00040 2.05003 R16 2.04606 0.00024 -0.00004 0.00054 0.00050 2.04656 R17 1.89401 0.00036 -0.00129 0.00225 0.00096 1.89497 R18 1.89394 0.00037 -0.00128 0.00225 0.00098 1.89492 A1 1.84585 0.00110 0.00048 0.00415 0.00463 1.85048 A2 1.94627 0.00004 -0.00075 0.00126 0.00051 1.94678 A3 1.94627 0.00004 -0.00075 0.00126 0.00051 1.94678 A4 1.90768 -0.00042 0.00027 -0.00186 -0.00159 1.90608 A5 1.90768 -0.00042 0.00027 -0.00186 -0.00159 1.90608 A6 1.90873 -0.00034 0.00050 -0.00287 -0.00237 1.90636 A7 2.04973 0.00330 0.00279 0.00480 0.00759 2.05732 A8 2.17991 0.00105 0.00143 0.00064 0.00207 2.18198 A9 2.02581 0.00009 -0.00195 0.00321 0.00126 2.02707 A10 2.07747 -0.00114 0.00052 -0.00386 -0.00333 2.07414 A11 2.09701 0.00039 -0.00023 0.00186 0.00163 2.09864 A12 2.11153 0.00023 0.00011 0.00119 0.00130 2.11282 A13 2.07464 -0.00062 0.00012 -0.00305 -0.00293 2.07172 A14 2.11773 0.00003 -0.00074 0.00079 0.00005 2.11778 A15 2.07876 -0.00010 0.00070 -0.00143 -0.00073 2.07803 A16 2.08669 0.00008 0.00004 0.00064 0.00069 2.08738 A17 2.05590 0.00013 0.00120 -0.00148 -0.00028 2.05562 A18 2.11663 0.00014 -0.00067 0.00152 0.00085 2.11747 A19 2.11066 -0.00027 -0.00053 -0.00004 -0.00056 2.11009 A20 2.11186 0.00016 -0.00052 0.00100 0.00049 2.11235 A21 2.08773 -0.00008 0.00012 -0.00015 -0.00003 2.08770 A22 2.08359 -0.00008 0.00040 -0.00086 -0.00046 2.08313 A23 2.10639 0.00044 -0.00023 0.00168 0.00145 2.10784 A24 2.07317 -0.00028 0.00048 -0.00165 -0.00117 2.07199 A25 2.10363 -0.00016 -0.00025 -0.00003 -0.00028 2.10335 A26 2.11091 0.00013 -0.00074 0.00179 0.00104 2.11195 A27 2.11014 0.00012 -0.00064 0.00157 0.00094 2.11108 A28 2.06214 -0.00025 0.00138 -0.00336 -0.00198 2.06016 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06968 0.00018 0.00021 0.00095 0.00116 -1.06851 D3 1.06968 -0.00018 -0.00021 -0.00095 -0.00116 1.06851 D4 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D21 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D26 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D30 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D33 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003301 0.000450 NO RMS Force 0.000651 0.000300 NO Maximum Displacement 0.022422 0.001800 NO RMS Displacement 0.006751 0.001200 NO Predicted change in Energy=-3.907624D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079425 0.000000 0.159051 2 8 0 0.112784 0.000000 1.574711 3 6 0 1.342670 -0.000000 2.188605 4 6 0 2.566230 -0.000000 1.525482 5 6 0 3.757013 -0.000000 2.249505 6 6 0 3.757975 -0.000000 3.645103 7 6 0 2.517412 -0.000000 4.299669 8 6 0 1.333336 0.000000 3.583876 9 1 0 0.380082 0.000000 4.097863 10 1 0 2.483359 -0.000000 5.383963 11 7 0 4.942335 -0.000000 4.364722 12 1 0 5.830093 -0.000000 3.898415 13 1 0 4.936612 -0.000000 5.367454 14 1 0 4.699912 -0.000000 1.713052 15 1 0 2.615274 -0.000000 0.445402 16 1 0 -0.973484 0.000000 -0.116677 17 1 0 0.560320 0.893011 -0.254597 18 1 0 0.560320 -0.893011 -0.254597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.416053 0.000000 3 C 2.390581 1.374586 0.000000 4 C 2.837487 2.453940 1.391700 0.000000 5 C 4.230207 3.706178 2.415111 1.393619 0.000000 6 C 5.067967 4.192128 2.820476 2.431676 1.395599 7 C 4.805049 3.634231 2.415908 2.774616 2.395784 8 C 3.647153 2.350850 1.395303 2.399378 2.766723 9 H 3.950270 2.537271 2.138187 3.375854 3.849688 10 H 5.751401 4.486650 3.392858 3.859371 3.383346 11 N 6.429273 5.577519 4.206313 3.702317 2.424692 12 H 6.859521 6.171485 4.802126 4.035296 2.648880 13 H 7.121779 6.136304 4.798073 4.514361 3.333626 14 H 4.874815 4.589214 3.390756 2.141911 1.084823 15 H 2.551965 2.745505 2.158304 1.081193 2.135030 16 H 1.088413 2.010167 3.267858 3.902084 5.289274 17 H 1.095369 2.084257 2.716390 2.826628 4.157745 18 H 1.095369 2.084257 2.716390 2.826628 4.157745 6 7 8 9 10 6 C 0.000000 7 C 1.402658 0.000000 8 C 2.425411 1.383616 0.000000 9 H 3.408101 2.146837 1.082994 0.000000 10 H 2.155987 1.084829 2.136086 2.465325 0.000000 11 N 1.385842 2.425795 3.692504 4.570051 2.661845 12 H 2.087544 3.336893 4.507744 5.453660 3.661623 13 H 2.087026 2.644370 4.020540 4.730099 2.453309 14 H 2.149435 3.384360 3.851470 4.934396 4.288205 15 H 3.397625 3.855509 3.390190 4.282121 4.940323 16 H 6.044641 5.629428 4.360678 4.426565 6.496676 17 H 5.121536 5.036767 4.016081 4.446781 6.024028 18 H 5.121536 5.036767 4.016081 4.446781 6.024028 11 12 13 14 15 11 N 0.000000 12 H 1.002774 0.000000 13 H 1.002749 1.719414 0.000000 14 H 2.662728 2.460310 3.662060 0.000000 15 H 4.558100 4.717877 5.441986 2.439806 0.000000 16 H 7.421579 7.899976 8.062563 5.961152 3.632509 17 H 6.429434 6.768714 7.180311 4.669618 2.347404 18 H 6.429434 6.768714 7.180311 4.669618 2.347404 16 17 18 16 H 0.000000 17 H 1.780182 0.000000 18 H 1.780182 1.786022 0.000000 Stoichiometry C7H9NO Framework group CS[SG(C7H7NO),X(H2)] Deg. of freedom 32 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 -1.391725 2.929305 0.000000 2 8 0 -0.096566 2.356792 0.000000 3 6 0 0.000000 0.985603 0.000000 4 6 0 -1.080843 0.108900 -0.000000 5 6 0 -0.867567 -1.268302 -0.000000 6 6 0 0.421454 -1.803207 -0.000000 7 6 0 1.500897 -0.907522 0.000000 8 6 0 1.292658 0.460335 0.000000 9 1 0 2.132284 1.144370 0.000000 10 1 0 2.515703 -1.290957 0.000000 11 7 0 0.633119 -3.172790 -0.000000 12 1 0 -0.137394 -3.814558 -0.000000 13 1 0 1.561729 -3.551192 -0.000000 14 1 0 -1.723988 -1.934173 -0.000000 15 1 0 -2.097492 0.476873 -0.000000 16 1 0 -1.243580 4.007589 0.000000 17 1 0 -1.957904 2.643287 -0.893011 18 1 0 -1.957904 2.643287 0.893011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8988521 0.9882782 0.8266998 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 230 symmetry adapted cartesian basis functions of A' symmetry. There are 85 symmetry adapted cartesian basis functions of A" symmetry. There are 212 symmetry adapted basis functions of A' symmetry. There are 85 symmetry adapted basis functions of A" symmetry. 297 basis functions, 450 primitive gaussians, 315 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.4522189602 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+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= 297 RedAO= T EigKep= 1.83D-06 NBF= 212 85 NBsUse= 297 1.00D-06 EigRej= -1.00D+00 NBFU= 212 85 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384987/Gau-124834.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000861 Ang= 0.10 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") 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') 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) = -402.249028921 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0041 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 -0.000091093 0.000000000 0.000280698 2 8 0.000450873 -0.000000000 0.000144462 3 6 -0.000273814 0.000000000 -0.000318342 4 6 -0.000485563 0.000000000 -0.000155395 5 6 0.000375076 -0.000000000 0.000245212 6 6 0.000611399 -0.000000000 -0.000065678 7 6 -0.000141491 0.000000000 0.000223352 8 6 -0.000104792 0.000000000 -0.000063405 9 1 -0.000094640 0.000000000 0.000034041 10 1 0.000021048 -0.000000000 0.000048598 11 7 -0.000400520 0.000000000 -0.000114406 12 1 -0.000038576 0.000000000 0.000080619 13 1 0.000051078 -0.000000000 -0.000077294 14 1 0.000000575 -0.000000000 -0.000076607 15 1 0.000028729 -0.000000000 -0.000063390 16 1 0.000016623 -0.000000000 -0.000076346 17 1 0.000037544 -0.000009679 -0.000023060 18 1 0.000037544 0.000009679 -0.000023060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000611399 RMS 0.000174016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000538924 RMS 0.000108219 Search for a local minimum. Step number 5 out of a maximum of 89 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= -3.72D-05 DEPred=-3.91D-05 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-02 DXNew= 1.0779D+00 4.2985D-02 Trust test= 9.52D-01 RLast= 1.43D-02 DXMaxT set to 6.41D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00369 0.00369 0.01269 Eigenvalues --- 0.01510 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.09566 0.10244 Eigenvalues --- 0.13500 0.15980 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16046 0.16211 0.21430 Eigenvalues --- 0.22006 0.22984 0.24797 0.25251 0.27528 Eigenvalues --- 0.31601 0.32936 0.34646 0.34772 0.34812 Eigenvalues --- 0.34813 0.34813 0.34831 0.34877 0.37170 Eigenvalues --- 0.37232 0.38176 0.39338 0.40454 0.41595 Eigenvalues --- 0.42490 0.48871 0.51247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-2.86894788D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03432 -0.03432 Iteration 1 RMS(Cart)= 0.00063537 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 1.50D-08 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67595 -0.00016 0.00006 -0.00063 -0.00057 2.67538 R2 2.05680 0.00000 0.00002 0.00004 0.00006 2.05686 R3 2.06995 0.00002 0.00002 0.00010 0.00012 2.07007 R4 2.06995 0.00002 0.00002 0.00010 0.00012 2.07007 R5 2.59759 -0.00054 0.00022 -0.00171 -0.00149 2.59610 R6 2.62993 -0.00008 0.00007 -0.00018 -0.00010 2.62983 R7 2.63674 0.00004 0.00010 0.00024 0.00033 2.63707 R8 2.63356 0.00040 0.00003 0.00094 0.00097 2.63452 R9 2.04316 0.00006 -0.00001 0.00020 0.00020 2.04336 R10 2.63730 0.00002 -0.00006 0.00008 0.00002 2.63732 R11 2.05002 0.00004 0.00002 0.00013 0.00015 2.05017 R12 2.65064 0.00031 0.00004 0.00085 0.00088 2.65152 R13 2.61886 -0.00039 -0.00006 -0.00127 -0.00133 2.61754 R14 2.61466 0.00014 -0.00005 0.00021 0.00016 2.61482 R15 2.05003 0.00005 0.00001 0.00015 0.00017 2.05020 R16 2.04656 0.00010 0.00002 0.00029 0.00031 2.04687 R17 1.89497 -0.00007 0.00003 -0.00013 -0.00009 1.89487 R18 1.89492 -0.00008 0.00003 -0.00014 -0.00011 1.89481 A1 1.85048 0.00014 0.00016 0.00117 0.00133 1.85180 A2 1.94678 -0.00001 0.00002 -0.00005 -0.00004 1.94674 A3 1.94678 -0.00001 0.00002 -0.00005 -0.00004 1.94674 A4 1.90608 -0.00002 -0.00005 -0.00012 -0.00018 1.90590 A5 1.90608 -0.00002 -0.00005 -0.00012 -0.00018 1.90590 A6 1.90636 -0.00006 -0.00008 -0.00076 -0.00085 1.90551 A7 2.05732 -0.00017 0.00026 -0.00049 -0.00022 2.05710 A8 2.18198 -0.00005 0.00007 -0.00009 -0.00002 2.18196 A9 2.02707 -0.00006 0.00004 -0.00008 -0.00004 2.02703 A10 2.07414 0.00011 -0.00011 0.00017 0.00006 2.07419 A11 2.09864 -0.00000 0.00006 0.00005 0.00010 2.09875 A12 2.11282 0.00003 0.00004 0.00021 0.00025 2.11307 A13 2.07172 -0.00002 -0.00010 -0.00025 -0.00035 2.07136 A14 2.11778 -0.00007 0.00000 -0.00013 -0.00013 2.11765 A15 2.07803 -0.00003 -0.00003 -0.00038 -0.00041 2.07762 A16 2.08738 0.00010 0.00002 0.00051 0.00054 2.08791 A17 2.05562 0.00002 -0.00001 -0.00006 -0.00007 2.05555 A18 2.11747 0.00013 0.00003 0.00060 0.00063 2.11811 A19 2.11009 -0.00015 -0.00002 -0.00054 -0.00056 2.10953 A20 2.11235 -0.00002 0.00002 0.00002 0.00004 2.11239 A21 2.08770 -0.00001 -0.00000 -0.00015 -0.00015 2.08755 A22 2.08313 0.00003 -0.00002 0.00013 0.00011 2.08325 A23 2.10784 -0.00003 0.00005 -0.00005 -0.00000 2.10784 A24 2.07199 -0.00000 -0.00004 -0.00012 -0.00016 2.07183 A25 2.10335 0.00003 -0.00001 0.00018 0.00017 2.10352 A26 2.11195 0.00004 0.00004 0.00031 0.00035 2.11230 A27 2.11108 0.00003 0.00003 0.00027 0.00031 2.11139 A28 2.06016 -0.00007 -0.00007 -0.00059 -0.00066 2.05950 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -1.06851 0.00005 0.00004 0.00053 0.00057 -1.06794 D3 1.06851 -0.00005 -0.00004 -0.00053 -0.00057 1.06794 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D30 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000539 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.002122 0.001800 NO RMS Displacement 0.000635 0.001200 YES Predicted change in Energy=-1.434503D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079697 0.000000 0.159870 2 8 0 0.113001 0.000000 1.575229 3 6 0 1.342301 -0.000000 2.188536 4 6 0 2.565675 -0.000000 1.525184 5 6 0 3.757121 -0.000000 2.249100 6 6 0 3.758339 -0.000000 3.644709 7 6 0 2.517440 -0.000000 4.299636 8 6 0 1.333180 0.000000 3.583985 9 1 0 0.379777 0.000000 4.098039 10 1 0 2.483676 -0.000000 5.384029 11 7 0 4.941777 -0.000000 4.364493 12 1 0 5.829862 -0.000000 3.898918 13 1 0 4.935913 -0.000000 5.367166 14 1 0 4.699703 -0.000000 1.711929 15 1 0 2.614768 -0.000000 0.445001 16 1 0 -0.972867 0.000000 -0.117299 17 1 0 0.561153 0.892796 -0.253763 18 1 0 0.561153 -0.892796 -0.253763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415750 0.000000 3 C 2.389488 1.373799 0.000000 4 C 2.836224 2.453184 1.391646 0.000000 5 C 4.229460 3.705903 2.415579 1.394130 0.000000 6 C 5.067199 4.191806 2.820936 2.432044 1.395610 7 C 4.804192 3.633693 2.416133 2.774872 2.396145 8 C 3.646339 2.350306 1.395479 2.399522 2.767203 9 H 3.949585 2.536876 2.138377 3.376052 3.850328 10 H 5.750736 4.486320 3.393217 3.859717 3.383703 11 N 6.427961 5.576475 4.206069 3.702369 2.424520 12 H 6.858927 6.171064 4.802459 4.036030 2.649180 13 H 7.120307 6.135085 4.797680 4.514295 3.333450 14 H 4.873740 4.588738 3.391061 2.142183 1.084902 15 H 2.551056 2.745223 2.158491 1.081298 2.135355 16 H 1.088445 2.010910 3.267549 3.901157 5.288916 17 H 1.095434 2.084018 2.715161 2.824861 4.156395 18 H 1.095434 2.084018 2.715161 2.824861 4.156395 6 7 8 9 10 6 C 0.000000 7 C 1.403125 0.000000 8 C 2.425919 1.383701 0.000000 9 H 3.408839 2.147148 1.083156 0.000000 10 H 2.156385 1.084919 2.136306 2.465799 0.000000 11 N 1.385141 2.425204 3.692041 4.569774 2.661149 12 H 2.087063 3.336573 4.507698 5.453721 3.660945 13 H 2.086514 2.643602 4.019878 4.729593 2.452294 14 H 2.149839 3.385041 3.852022 4.935106 4.288951 15 H 3.397924 3.855864 3.390529 4.282507 4.940768 16 H 6.044585 5.629526 4.360889 4.427044 6.497100 17 H 5.120270 5.035632 4.015149 4.446139 6.023112 18 H 5.120270 5.035632 4.015149 4.446139 6.023112 11 12 13 14 15 11 N 0.000000 12 H 1.002724 0.000000 13 H 1.002691 1.718982 0.000000 14 H 2.663587 2.461744 3.662862 0.000000 15 H 4.558222 4.718726 5.442005 2.439684 0.000000 16 H 7.420881 7.899818 8.061826 5.960211 3.631433 17 H 6.427693 6.767654 7.178471 4.667828 2.345781 18 H 6.427693 6.767654 7.178471 4.667828 2.345781 16 17 18 16 H 0.000000 17 H 1.780147 0.000000 18 H 1.780147 1.785591 0.000000 Stoichiometry C7H9NO Framework group CS[SG(C7H7NO),X(H2)] Deg. of freedom 32 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 -1.391239 2.928635 -0.000000 2 8 0 -0.096312 2.356347 -0.000000 3 6 0 -0.000000 0.985928 -0.000000 4 6 0 -1.080943 0.109435 -0.000000 5 6 0 -0.867956 -1.268329 0.000000 6 6 0 0.421001 -1.803415 0.000000 7 6 0 1.500866 -0.907508 0.000000 8 6 0 1.292765 0.460455 0.000000 9 1 0 2.132479 1.144640 -0.000000 10 1 0 2.515670 -1.291203 0.000000 11 7 0 0.633235 -3.172200 0.000000 12 1 0 -0.136699 -3.814585 0.000000 13 1 0 1.561862 -3.550406 0.000000 14 1 0 -1.724888 -1.933671 0.000000 15 1 0 -2.097722 0.477356 -0.000000 16 1 0 -1.244607 4.007158 -0.000000 17 1 0 -1.957605 2.642067 -0.892796 18 1 0 -1.957605 2.642067 0.892796 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8981758 0.9885731 0.8268847 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 230 symmetry adapted cartesian basis functions of A' symmetry. There are 85 symmetry adapted cartesian basis functions of A" symmetry. There are 212 symmetry adapted basis functions of A' symmetry. There are 85 symmetry adapted basis functions of A" symmetry. 297 basis functions, 450 primitive gaussians, 315 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.4799880548 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+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= 297 RedAO= T EigKep= 1.83D-06 NBF= 212 85 NBsUse= 297 1.00D-06 EigRej= -1.00D+00 NBFU= 212 85 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384987/Gau-124834.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000007 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") 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') 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) = -402.249030282 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0041 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 0.000017482 -0.000000000 -0.000021233 2 8 -0.000076760 0.000000000 -0.000022829 3 6 0.000149760 -0.000000000 -0.000032680 4 6 -0.000130709 0.000000000 -0.000014276 5 6 0.000079221 -0.000000000 0.000094201 6 6 -0.000057211 -0.000000000 -0.000175260 7 6 -0.000082361 0.000000000 0.000029360 8 6 -0.000007634 0.000000000 0.000008125 9 1 0.000008732 -0.000000000 -0.000004980 10 1 0.000020752 -0.000000000 -0.000014373 11 7 0.000081130 -0.000000000 0.000085365 12 1 -0.000000793 0.000000000 0.000018040 13 1 0.000006524 -0.000000000 -0.000015661 14 1 -0.000028488 0.000000000 -0.000006947 15 1 0.000013148 -0.000000000 0.000024041 16 1 0.000015463 0.000000000 0.000045496 17 1 -0.000004129 -0.000000186 0.000001805 18 1 -0.000004129 0.000000186 0.000001805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175260 RMS 0.000047928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119846 RMS 0.000026055 Search for a local minimum. Step number 6 out of a maximum of 89 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= -1.36D-06 DEPred=-1.43D-06 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 3.43D-03 DXNew= 1.0779D+00 1.0297D-02 Trust test= 9.49D-01 RLast= 3.43D-03 DXMaxT set to 6.41D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00369 0.00369 0.01269 Eigenvalues --- 0.01510 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.09774 0.10235 Eigenvalues --- 0.13139 0.15851 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16059 0.16922 0.21695 Eigenvalues --- 0.21960 0.22981 0.23852 0.25388 0.27124 Eigenvalues --- 0.31722 0.34488 0.34625 0.34749 0.34807 Eigenvalues --- 0.34813 0.34813 0.34841 0.35682 0.37223 Eigenvalues --- 0.37371 0.37791 0.38254 0.40479 0.41559 Eigenvalues --- 0.44583 0.49230 0.51115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.78688903D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98500 0.01245 0.00255 Iteration 1 RMS(Cart)= 0.00031036 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.79D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67538 -0.00003 0.00000 -0.00010 -0.00010 2.67528 R2 2.05686 -0.00003 -0.00000 -0.00007 -0.00007 2.05680 R3 2.07007 -0.00000 -0.00000 0.00000 -0.00000 2.07007 R4 2.07007 -0.00000 -0.00000 0.00000 -0.00000 2.07007 R5 2.59610 0.00004 0.00001 0.00007 0.00007 2.59618 R6 2.62983 -0.00007 -0.00000 -0.00017 -0.00017 2.62966 R7 2.63707 -0.00001 -0.00001 0.00001 -0.00001 2.63707 R8 2.63452 0.00006 -0.00002 0.00022 0.00020 2.63472 R9 2.04336 -0.00002 -0.00000 -0.00005 -0.00005 2.04330 R10 2.63732 -0.00006 0.00000 -0.00014 -0.00013 2.63719 R11 2.05017 -0.00002 -0.00000 -0.00004 -0.00005 2.05012 R12 2.65152 0.00004 -0.00002 0.00015 0.00014 2.65166 R13 2.61754 0.00012 0.00002 0.00027 0.00030 2.61783 R14 2.61482 -0.00004 0.00000 -0.00007 -0.00006 2.61475 R15 2.05020 -0.00002 -0.00000 -0.00003 -0.00003 2.05017 R16 2.04687 -0.00001 -0.00001 -0.00000 -0.00001 2.04686 R17 1.89487 -0.00001 -0.00000 -0.00002 -0.00003 1.89485 R18 1.89481 -0.00002 -0.00000 -0.00004 -0.00004 1.89477 A1 1.85180 -0.00007 -0.00003 -0.00031 -0.00034 1.85146 A2 1.94674 0.00001 -0.00000 0.00008 0.00008 1.94682 A3 1.94674 0.00001 -0.00000 0.00008 0.00008 1.94682 A4 1.90590 0.00002 0.00001 0.00005 0.00005 1.90596 A5 1.90590 0.00002 0.00001 0.00005 0.00005 1.90596 A6 1.90551 0.00001 0.00002 0.00005 0.00007 1.90558 A7 2.05710 0.00002 -0.00002 0.00011 0.00009 2.05719 A8 2.18196 0.00004 -0.00001 0.00016 0.00015 2.18211 A9 2.02703 -0.00006 -0.00000 -0.00022 -0.00022 2.02681 A10 2.07419 0.00002 0.00001 0.00006 0.00007 2.07426 A11 2.09875 -0.00000 -0.00001 0.00001 0.00000 2.09875 A12 2.11307 0.00001 -0.00001 0.00011 0.00010 2.11318 A13 2.07136 -0.00001 0.00001 -0.00012 -0.00011 2.07126 A14 2.11765 -0.00001 0.00000 -0.00006 -0.00006 2.11760 A15 2.07762 -0.00001 0.00001 -0.00013 -0.00012 2.07750 A16 2.08791 0.00003 -0.00001 0.00019 0.00018 2.08809 A17 2.05555 0.00000 0.00000 0.00002 0.00003 2.05558 A18 2.11811 0.00005 -0.00001 0.00021 0.00020 2.11831 A19 2.10953 -0.00005 0.00001 -0.00024 -0.00023 2.10930 A20 2.11239 -0.00000 -0.00000 -0.00000 -0.00001 2.11238 A21 2.08755 -0.00002 0.00000 -0.00013 -0.00013 2.08742 A22 2.08325 0.00002 -0.00000 0.00014 0.00013 2.08338 A23 2.10784 -0.00001 -0.00000 -0.00003 -0.00003 2.10780 A24 2.07183 0.00000 0.00001 0.00000 0.00001 2.07184 A25 2.10352 0.00000 -0.00000 0.00003 0.00002 2.10354 A26 2.11230 0.00002 -0.00001 0.00012 0.00011 2.11241 A27 2.11139 -0.00000 -0.00001 0.00001 0.00001 2.11139 A28 2.05950 -0.00001 0.00001 -0.00013 -0.00011 2.05939 D1 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -1.06794 -0.00001 -0.00001 -0.00009 -0.00010 -1.06804 D3 1.06794 0.00001 0.00001 0.00009 0.00010 1.06804 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001239 0.001800 YES RMS Displacement 0.000310 0.001200 YES Predicted change in Energy=-8.934466D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4158 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0884 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0954 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0954 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3738 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3916 -DE/DX = -0.0001 ! ! R7 R(3,8) 1.3955 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3941 -DE/DX = 0.0001 ! ! R9 R(4,15) 1.0813 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = -0.0001 ! ! R11 R(5,14) 1.0849 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4031 -DE/DX = 0.0 ! ! R13 R(6,11) 1.3851 -DE/DX = 0.0001 ! ! R14 R(7,8) 1.3837 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0849 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0832 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0027 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0027 -DE/DX = 0.0 ! ! A1 A(2,1,16) 106.1006 -DE/DX = -0.0001 ! ! A2 A(2,1,17) 111.5402 -DE/DX = 0.0 ! ! A3 A(2,1,18) 111.5402 -DE/DX = 0.0 ! ! A4 A(16,1,17) 109.2002 -DE/DX = 0.0 ! ! A5 A(16,1,18) 109.2002 -DE/DX = 0.0 ! ! A6 A(17,1,18) 109.1778 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.8629 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.0171 -DE/DX = 0.0 ! ! A9 A(2,3,8) 116.1404 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 118.8425 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.2494 -DE/DX = 0.0 ! ! A12 A(3,4,15) 121.0702 -DE/DX = 0.0 ! ! A13 A(5,4,15) 118.6804 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.3326 -DE/DX = 0.0 ! ! A15 A(4,5,14) 119.0388 -DE/DX = 0.0 ! ! A16 A(6,5,14) 119.6286 -DE/DX = 0.0 ! ! A17 A(5,6,7) 117.7744 -DE/DX = 0.0 ! ! A18 A(5,6,11) 121.3585 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.8671 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.0309 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.6078 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.3613 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.7701 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.7071 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.5228 -DE/DX = 0.0 ! ! A26 A(6,11,12) 121.0259 -DE/DX = 0.0 ! ! A27 A(6,11,13) 120.9735 -DE/DX = 0.0 ! ! A28 A(12,11,13) 118.0007 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(17,1,2,3) -61.1884 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 61.1884 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 180.0 -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(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D20 D(14,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(14,5,6,11) 0.0 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,11,13) 180.0 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 180.0 -DE/DX = 0.0 ! ! D29 D(7,6,11,13) 0.0 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D32 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D33 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 0.079697 0.000000 0.159870 2 8 0 0.113001 0.000000 1.575229 3 6 0 1.342301 -0.000000 2.188536 4 6 0 2.565675 -0.000000 1.525184 5 6 0 3.757121 -0.000000 2.249100 6 6 0 3.758339 -0.000000 3.644709 7 6 0 2.517440 -0.000000 4.299636 8 6 0 1.333180 0.000000 3.583985 9 1 0 0.379777 0.000000 4.098039 10 1 0 2.483676 -0.000000 5.384029 11 7 0 4.941777 -0.000000 4.364493 12 1 0 5.829862 -0.000000 3.898918 13 1 0 4.935913 -0.000000 5.367166 14 1 0 4.699703 -0.000000 1.711929 15 1 0 2.614768 -0.000000 0.445001 16 1 0 -0.972867 0.000000 -0.117299 17 1 0 0.561153 0.892796 -0.253763 18 1 0 0.561153 -0.892796 -0.253763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415750 0.000000 3 C 2.389488 1.373799 0.000000 4 C 2.836224 2.453184 1.391646 0.000000 5 C 4.229460 3.705903 2.415579 1.394130 0.000000 6 C 5.067199 4.191806 2.820936 2.432044 1.395610 7 C 4.804192 3.633693 2.416133 2.774872 2.396145 8 C 3.646339 2.350306 1.395479 2.399522 2.767203 9 H 3.949585 2.536876 2.138377 3.376052 3.850328 10 H 5.750736 4.486320 3.393217 3.859717 3.383703 11 N 6.427961 5.576475 4.206069 3.702369 2.424520 12 H 6.858927 6.171064 4.802459 4.036030 2.649180 13 H 7.120307 6.135085 4.797680 4.514295 3.333450 14 H 4.873740 4.588738 3.391061 2.142183 1.084902 15 H 2.551056 2.745223 2.158491 1.081298 2.135355 16 H 1.088445 2.010910 3.267549 3.901157 5.288916 17 H 1.095434 2.084018 2.715161 2.824861 4.156395 18 H 1.095434 2.084018 2.715161 2.824861 4.156395 6 7 8 9 10 6 C 0.000000 7 C 1.403125 0.000000 8 C 2.425919 1.383701 0.000000 9 H 3.408839 2.147148 1.083156 0.000000 10 H 2.156385 1.084919 2.136306 2.465799 0.000000 11 N 1.385141 2.425204 3.692041 4.569774 2.661149 12 H 2.087063 3.336573 4.507698 5.453721 3.660945 13 H 2.086514 2.643602 4.019878 4.729593 2.452294 14 H 2.149839 3.385041 3.852022 4.935106 4.288951 15 H 3.397924 3.855864 3.390529 4.282507 4.940768 16 H 6.044585 5.629526 4.360889 4.427044 6.497100 17 H 5.120270 5.035632 4.015149 4.446139 6.023112 18 H 5.120270 5.035632 4.015149 4.446139 6.023112 11 12 13 14 15 11 N 0.000000 12 H 1.002724 0.000000 13 H 1.002691 1.718982 0.000000 14 H 2.663587 2.461744 3.662862 0.000000 15 H 4.558222 4.718726 5.442005 2.439684 0.000000 16 H 7.420881 7.899818 8.061826 5.960211 3.631433 17 H 6.427693 6.767654 7.178471 4.667828 2.345781 18 H 6.427693 6.767654 7.178471 4.667828 2.345781 16 17 18 16 H 0.000000 17 H 1.780147 0.000000 18 H 1.780147 1.785591 0.000000 Stoichiometry C7H9NO Framework group CS[SG(C7H7NO),X(H2)] Deg. of freedom 32 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 -1.391239 2.928635 -0.000000 2 8 0 -0.096312 2.356347 -0.000000 3 6 0 0.000000 0.985928 -0.000000 4 6 0 -1.080943 0.109435 -0.000000 5 6 0 -0.867956 -1.268329 0.000000 6 6 0 0.421001 -1.803415 0.000000 7 6 0 1.500866 -0.907508 0.000000 8 6 0 1.292765 0.460455 0.000000 9 1 0 2.132479 1.144640 0.000000 10 1 0 2.515670 -1.291203 0.000000 11 7 0 0.633235 -3.172200 0.000000 12 1 0 -0.136699 -3.814585 0.000000 13 1 0 1.561862 -3.550406 0.000000 14 1 0 -1.724888 -1.933671 0.000000 15 1 0 -2.097722 0.477356 -0.000000 16 1 0 -1.244607 4.007158 -0.000000 17 1 0 -1.957605 2.642067 -0.892796 18 1 0 -1.957605 2.642067 0.892796 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8981758 0.9885731 0.8268847 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14470 -14.31748 -10.21821 -10.21721 -10.20843 Alpha occ. eigenvalues -- -10.16759 -10.16563 -10.16467 -10.16426 -1.05771 Alpha occ. eigenvalues -- -0.91905 -0.83703 -0.74984 -0.73876 -0.68718 Alpha occ. eigenvalues -- -0.61899 -0.59248 -0.53659 -0.52716 -0.50979 Alpha occ. eigenvalues -- -0.46473 -0.46448 -0.44607 -0.42254 -0.40879 Alpha occ. eigenvalues -- -0.39578 -0.38797 -0.35834 -0.34499 -0.32638 Alpha occ. eigenvalues -- -0.28004 -0.25239 -0.18699 Alpha virt. eigenvalues -- -0.01093 -0.00100 0.00833 0.01809 0.02107 Alpha virt. eigenvalues -- 0.03044 0.03586 0.05014 0.05098 0.06489 Alpha virt. eigenvalues -- 0.07462 0.07988 0.08522 0.09031 0.10416 Alpha virt. eigenvalues -- 0.10751 0.11548 0.12764 0.13431 0.13800 Alpha virt. eigenvalues -- 0.14292 0.14566 0.15705 0.16059 0.16293 Alpha virt. eigenvalues -- 0.17197 0.17272 0.18730 0.19030 0.19995 Alpha virt. eigenvalues -- 0.20252 0.20831 0.21217 0.21552 0.21579 Alpha virt. eigenvalues -- 0.22403 0.22599 0.23821 0.24279 0.24639 Alpha virt. eigenvalues -- 0.25503 0.26899 0.27620 0.28954 0.28970 Alpha virt. eigenvalues -- 0.29070 0.29606 0.31630 0.33878 0.34055 Alpha virt. eigenvalues -- 0.35558 0.36811 0.38185 0.38819 0.42110 Alpha virt. eigenvalues -- 0.42644 0.48168 0.49066 0.50672 0.50953 Alpha virt. eigenvalues -- 0.52352 0.53249 0.53628 0.53953 0.55062 Alpha virt. eigenvalues -- 0.56337 0.56553 0.58535 0.59430 0.59664 Alpha virt. eigenvalues -- 0.61864 0.62034 0.62662 0.64471 0.64682 Alpha virt. eigenvalues -- 0.65506 0.67959 0.68368 0.68778 0.69242 Alpha virt. eigenvalues -- 0.70332 0.71738 0.71968 0.73584 0.75361 Alpha virt. eigenvalues -- 0.76729 0.77715 0.78499 0.79234 0.81264 Alpha virt. eigenvalues -- 0.82446 0.82657 0.83215 0.83661 0.84508 Alpha virt. eigenvalues -- 0.85266 0.85819 0.87120 0.88707 0.90013 Alpha virt. eigenvalues -- 0.91857 0.95299 0.97934 0.99621 1.00726 Alpha virt. eigenvalues -- 1.04742 1.06158 1.08541 1.14097 1.14662 Alpha virt. eigenvalues -- 1.16614 1.17131 1.18756 1.18984 1.20140 Alpha virt. eigenvalues -- 1.23867 1.23883 1.26898 1.29226 1.31748 Alpha virt. eigenvalues -- 1.31886 1.33857 1.35506 1.36898 1.38156 Alpha virt. eigenvalues -- 1.40088 1.41173 1.44311 1.45544 1.48054 Alpha virt. eigenvalues -- 1.48466 1.52608 1.54977 1.56759 1.59488 Alpha virt. eigenvalues -- 1.64675 1.65807 1.67405 1.68641 1.73201 Alpha virt. eigenvalues -- 1.76345 1.78654 1.79857 1.80649 1.81583 Alpha virt. eigenvalues -- 1.84962 1.89436 1.90961 1.93007 1.97298 Alpha virt. eigenvalues -- 1.97630 2.01114 2.01435 2.07330 2.16626 Alpha virt. eigenvalues -- 2.17722 2.21883 2.23328 2.23849 2.25537 Alpha virt. eigenvalues -- 2.28624 2.33066 2.37473 2.39602 2.39982 Alpha virt. eigenvalues -- 2.49049 2.49826 2.60208 2.63174 2.63306 Alpha virt. eigenvalues -- 2.65061 2.66307 2.67317 2.69744 2.75844 Alpha virt. eigenvalues -- 2.78825 2.79589 2.80694 2.83201 2.84197 Alpha virt. eigenvalues -- 2.85269 2.85998 2.89293 2.90899 2.95703 Alpha virt. eigenvalues -- 2.98127 3.05511 3.07794 3.11086 3.11651 Alpha virt. eigenvalues -- 3.12312 3.16141 3.19290 3.20204 3.23901 Alpha virt. eigenvalues -- 3.28149 3.28388 3.32159 3.32170 3.34018 Alpha virt. eigenvalues -- 3.35409 3.37362 3.38573 3.41685 3.44043 Alpha virt. eigenvalues -- 3.45392 3.49132 3.50666 3.53469 3.55606 Alpha virt. eigenvalues -- 3.58807 3.60278 3.61004 3.61077 3.63605 Alpha virt. eigenvalues -- 3.64870 3.67356 3.69722 3.75877 3.78275 Alpha virt. eigenvalues -- 3.79344 3.82706 3.83681 3.89466 3.91524 Alpha virt. eigenvalues -- 3.94412 3.95798 3.96598 3.97750 4.03384 Alpha virt. eigenvalues -- 4.07651 4.14006 4.17285 4.25200 4.34286 Alpha virt. eigenvalues -- 4.55414 4.57098 4.76468 4.83255 4.84978 Alpha virt. eigenvalues -- 4.95010 4.95841 5.04772 5.05868 5.23380 Alpha virt. eigenvalues -- 5.28224 5.46218 5.48528 5.53080 5.90475 Alpha virt. eigenvalues -- 6.99601 7.04852 7.09512 7.45727 7.52727 Alpha virt. eigenvalues -- 23.70481 24.00310 24.02024 24.04406 24.12119 Alpha virt. eigenvalues -- 24.16061 24.18051 35.72867 50.06071 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.856786 0.203336 -0.096568 -0.185259 -0.013645 -0.006300 2 O 0.203336 8.448411 0.497450 0.035390 0.088719 -0.051095 3 C -0.096568 0.497450 6.043082 0.065272 -0.103268 -0.528922 4 C -0.185259 0.035390 0.065272 6.900519 0.082077 -0.024223 5 C -0.013645 0.088719 -0.103268 0.082077 6.142347 0.425385 6 C -0.006300 -0.051095 -0.528922 -0.024223 0.425385 5.204461 7 C 0.029742 0.045688 0.076545 -0.624267 0.199081 0.251509 8 C 0.117353 -0.678534 -0.054772 -0.902458 -0.702055 0.270629 9 H -0.000811 0.004694 -0.052082 0.055148 -0.017108 0.032816 10 H 0.000280 -0.000503 0.036387 -0.014522 0.000763 -0.126160 11 N 0.000406 0.000758 0.001524 0.095970 -0.128822 0.126437 12 H -0.000014 -0.000017 0.000714 0.005415 0.043195 -0.058477 13 H 0.000002 -0.000009 0.001798 -0.001447 -0.016509 -0.060390 14 H 0.000633 -0.000495 0.017335 -0.011336 0.442513 -0.103818 15 H 0.002032 -0.008063 -0.136097 0.463707 -0.029211 0.044138 16 H 0.403961 -0.054953 0.029188 -0.020347 -0.004160 0.000078 17 H 0.415584 -0.034469 -0.050506 0.033720 0.016261 0.001039 18 H 0.415584 -0.034469 -0.050506 0.033720 0.016261 0.001039 7 8 9 10 11 12 1 C 0.029742 0.117353 -0.000811 0.000280 0.000406 -0.000014 2 O 0.045688 -0.678534 0.004694 -0.000503 0.000758 -0.000017 3 C 0.076545 -0.054772 -0.052082 0.036387 0.001524 0.000714 4 C -0.624267 -0.902458 0.055148 -0.014522 0.095970 0.005415 5 C 0.199081 -0.702055 -0.017108 0.000763 -0.128822 0.043195 6 C 0.251509 0.270629 0.032816 -0.126160 0.126437 -0.058477 7 C 5.918898 -0.007179 -0.114002 0.461244 -0.099410 -0.011872 8 C -0.007179 7.756292 0.435870 -0.025846 0.059957 -0.000287 9 H -0.114002 0.435870 0.577106 -0.007317 -0.000904 0.000031 10 H 0.461244 -0.025846 -0.007317 0.607763 -0.008279 -0.000061 11 N -0.099410 0.059957 -0.000904 -0.008279 6.801372 0.374822 12 H -0.011872 -0.000287 0.000031 -0.000061 0.374822 0.430832 13 H 0.048159 0.006394 -0.000050 0.006592 0.375320 -0.019698 14 H 0.013128 -0.027052 0.000106 -0.000515 -0.008812 0.006540 15 H -0.013216 0.010905 -0.000432 0.000115 -0.000991 -0.000050 16 H -0.000142 0.014781 -0.000084 -0.000001 -0.000000 -0.000000 17 H 0.000162 -0.009034 0.000108 -0.000001 0.000014 0.000000 18 H 0.000162 -0.009034 0.000108 -0.000001 0.000014 0.000000 13 14 15 16 17 18 1 C 0.000002 0.000633 0.002032 0.403961 0.415584 0.415584 2 O -0.000009 -0.000495 -0.008063 -0.054953 -0.034469 -0.034469 3 C 0.001798 0.017335 -0.136097 0.029188 -0.050506 -0.050506 4 C -0.001447 -0.011336 0.463707 -0.020347 0.033720 0.033720 5 C -0.016509 0.442513 -0.029211 -0.004160 0.016261 0.016261 6 C -0.060390 -0.103818 0.044138 0.000078 0.001039 0.001039 7 C 0.048159 0.013128 -0.013216 -0.000142 0.000162 0.000162 8 C 0.006394 -0.027052 0.010905 0.014781 -0.009034 -0.009034 9 H -0.000050 0.000106 -0.000432 -0.000084 0.000108 0.000108 10 H 0.006592 -0.000515 0.000115 -0.000001 -0.000001 -0.000001 11 N 0.375320 -0.008812 -0.000991 -0.000000 0.000014 0.000014 12 H -0.019698 0.006540 -0.000050 -0.000000 0.000000 0.000000 13 H 0.430514 -0.000063 0.000037 0.000000 -0.000000 -0.000000 14 H -0.000063 0.612151 -0.007448 -0.000002 0.000047 0.000047 15 H 0.000037 -0.007448 0.594968 0.000185 -0.001298 -0.001298 16 H 0.000000 -0.000002 0.000185 0.557734 -0.028984 -0.028984 17 H -0.000000 0.000047 -0.001298 -0.028984 0.585918 -0.054654 18 H -0.000000 0.000047 -0.001298 -0.028984 -0.054654 0.585918 Mulliken charges: 1 1 C -0.143102 2 O -0.461839 3 C 0.303423 4 C 0.012921 5 C -0.441825 6 C 0.601855 7 C -0.174231 8 C -0.255930 9 H 0.086803 10 H 0.070062 11 N -0.589377 12 H 0.228927 13 H 0.229349 14 H 0.067039 15 H 0.082014 16 H 0.131730 17 H 0.126091 18 H 0.126091 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.240809 2 O -0.461839 3 C 0.303423 4 C 0.094934 5 C -0.374786 6 C 0.601855 7 C -0.104168 8 C -0.169127 11 N -0.131100 Electronic spatial extent (au): = 1374.4127 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8883 Y= -1.5256 Z= 0.0000 Tot= 1.7654 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9783 YY= -42.9410 ZZ= -58.9929 XY= -4.9896 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6591 YY= 6.6964 ZZ= -9.3555 XY= -4.9896 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.3869 YYY= -28.2648 ZZZ= 0.0000 XYY= -6.6835 XXY= -3.2211 XXZ= 0.0000 XZZ= -2.2260 YZZ= 7.6418 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -417.1498 YYYY= -1078.1906 ZZZZ= -75.5725 XXXY= 127.9079 XXXZ= -0.0000 YYYX= 93.8096 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -243.6762 XXZZ= -94.3057 YYZZ= -253.1869 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 51.1879 N-N= 4.244799880548D+02 E-N=-1.786348478443D+03 KE= 4.005888427418D+02 Symmetry A' KE= 3.841719475404D+02 Symmetry A" KE= 1.641689520142D+01 B after Tr= -0.018778 0.000000 0.012532 Rot= 1.000000 -0.000000 0.000229 -0.000000 Ang= 0.03 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,7,B7,6,A6,5,D5,0 H,8,B8,7,A7,6,D6,0 H,7,B9,8,A8,3,D7,0 N,6,B10,7,A9,8,D8,0 H,11,B11,6,A10,7,D9,0 H,11,B12,6,A11,7,D10,0 H,5,B13,6,A12,7,D11,0 H,4,B14,5,A13,6,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.4157504 B2=1.37379926 B3=1.39164565 B4=1.39413046 B5=1.39561017 B6=1.40312451 B7=1.38370131 B8=1.08315597 B9=1.08491854 B10=1.38514068 B11=1.00272443 B12=1.00269053 B13=1.08490194 B14=1.08129778 B15=1.08844532 B16=1.09543408 B17=1.09543408 A1=117.86291325 A2=125.01709521 A3=120.24943302 A4=121.33258092 A5=117.77443312 A6=121.03093808 A7=120.52277255 A8=119.3612807 A9=120.86705351 A10=121.02586632 A11=120.97345166 A12=119.62857857 A13=118.68035513 A14=106.10060065 A15=111.54015941 A16=111.54015941 D1=0. 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=-61.18842955 D15=61.18842955 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C7H9N1O1\ESSELMAN\12-Ma y-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C7H9ON 4- aminoanisole Cs\\0,1\C,0.0796968439,0.0000000048,0.1598699516\O,0.1130 012317,0.0000000133,1.5752285638\C,1.3423013885,-0.0000000046,2.188535 6065\C,2.5656746235,-0.0000000305,1.5251838542\C,3.757121431,-0.000000 047,2.2490997731\C,3.7583385237,-0.0000000382,3.6447094093\C,2.5174400 689,-0.000000012,4.2996364456\C,1.3331796727,0.0000000044,3.5839852577 \H,0.3797773902,0.0000000246,4.0980387065\H,2.4836764835,-0.0000000045 ,5.3840294855\N,4.941776855,-0.0000000546,4.3644929996\H,5.8298624677, -0.0000000733,3.8989178384\H,4.9359126446,-0.0000000481,5.3671663848\H ,4.6997026581,-0.0000000672,1.7119286163\H,2.6147681084,-0.0000000383, 0.4450011295\H,-0.9728670193,0.0000000217,-0.1172988332\H,0.5611530346 ,0.8927955372,-0.2537626015\H,0.5611530029,-0.8927955499,-0.2537625901 \\Version=ES64L-G16RevC.01\State=1-A'\HF=-402.2490303\RMSD=4.789e-09\R MSF=4.793e-05\Dipole=0.6882543,0.,-0.0932524\Quadrupole=1.9165556,-6.9 55588,5.0390324,-0.0000001,3.684608,0.\PG=CS [SG(C7H7N1O1),X(H2)]\\@ The archive entry for this job was punched. THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 19 minutes 38.0 seconds. Elapsed time: 0 days 0 hours 19 minutes 41.7 seconds. File lengths (MBytes): RWF= 59 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Tue May 12 07:51:14 2026. 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-1704971/384987/Gau-124834.chk" ------------------------ C7H9ON 4-aminoanisole Cs ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0796968439,0.0000000048,0.1598699516 O,0,0.1130012317,0.0000000133,1.5752285638 C,0,1.3423013885,-0.0000000046,2.1885356065 C,0,2.5656746235,-0.0000000305,1.5251838542 C,0,3.757121431,-0.000000047,2.2490997731 C,0,3.7583385237,-0.0000000382,3.6447094093 C,0,2.5174400689,-0.000000012,4.2996364456 C,0,1.3331796727,0.0000000044,3.5839852577 H,0,0.3797773902,0.0000000246,4.0980387065 H,0,2.4836764835,-0.0000000045,5.3840294855 N,0,4.941776855,-0.0000000546,4.3644929996 H,0,5.8298624677,-0.0000000733,3.8989178384 H,0,4.9359126446,-0.0000000481,5.3671663848 H,0,4.6997026581,-0.0000000672,1.7119286163 H,0,2.6147681084,-0.0000000383,0.4450011295 H,0,-0.9728670193,0.0000000217,-0.1172988332 H,0,0.5611530346,0.8927955372,-0.2537626015 H,0,0.5611530029,-0.8927955499,-0.2537625901 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4158 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.0884 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0954 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0954 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3738 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3916 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3955 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3941 calculate D2E/DX2 analytically ! ! R9 R(4,15) 1.0813 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3956 calculate D2E/DX2 analytically ! ! R11 R(5,14) 1.0849 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4031 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.3851 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3837 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0849 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0832 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0027 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0027 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 106.1006 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 111.5402 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 111.5402 calculate D2E/DX2 analytically ! ! A4 A(16,1,17) 109.2002 calculate D2E/DX2 analytically ! ! A5 A(16,1,18) 109.2002 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 109.1778 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.8629 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 125.0171 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 116.1404 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 118.8425 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 120.2494 calculate D2E/DX2 analytically ! ! A12 A(3,4,15) 121.0702 calculate D2E/DX2 analytically ! ! A13 A(5,4,15) 118.6804 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 121.3326 calculate D2E/DX2 analytically ! ! A15 A(4,5,14) 119.0388 calculate D2E/DX2 analytically ! ! A16 A(6,5,14) 119.6286 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 117.7744 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 121.3585 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 120.8671 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 121.0309 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 119.6078 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 119.3613 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 120.7701 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 118.7071 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 120.5228 calculate D2E/DX2 analytically ! ! A26 A(6,11,12) 121.0259 calculate D2E/DX2 analytically ! ! A27 A(6,11,13) 120.9735 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 118.0007 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,3) -61.1884 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,3) 61.1884 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 180.0 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(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,11) 180.0 calculate D2E/DX2 analytically ! ! D20 D(14,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D21 D(14,5,6,11) 0.0 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,10) 180.0 calculate D2E/DX2 analytically ! ! D24 D(11,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D25 D(11,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D26 D(5,6,11,12) 0.0 calculate D2E/DX2 analytically ! ! D27 D(5,6,11,13) 180.0 calculate D2E/DX2 analytically ! ! D28 D(7,6,11,12) 180.0 calculate D2E/DX2 analytically ! ! D29 D(7,6,11,13) 0.0 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D32 D(10,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D33 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 0.079697 0.000000 0.159870 2 8 0 0.113001 0.000000 1.575229 3 6 0 1.342301 -0.000000 2.188536 4 6 0 2.565675 -0.000000 1.525184 5 6 0 3.757121 -0.000000 2.249100 6 6 0 3.758339 -0.000000 3.644709 7 6 0 2.517440 -0.000000 4.299636 8 6 0 1.333180 0.000000 3.583985 9 1 0 0.379777 0.000000 4.098039 10 1 0 2.483676 -0.000000 5.384029 11 7 0 4.941777 -0.000000 4.364493 12 1 0 5.829862 -0.000000 3.898918 13 1 0 4.935913 -0.000000 5.367166 14 1 0 4.699703 -0.000000 1.711929 15 1 0 2.614768 -0.000000 0.445001 16 1 0 -0.972867 0.000000 -0.117299 17 1 0 0.561153 0.892796 -0.253763 18 1 0 0.561153 -0.892796 -0.253763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415750 0.000000 3 C 2.389488 1.373799 0.000000 4 C 2.836224 2.453184 1.391646 0.000000 5 C 4.229460 3.705903 2.415579 1.394130 0.000000 6 C 5.067199 4.191806 2.820936 2.432044 1.395610 7 C 4.804192 3.633693 2.416133 2.774872 2.396145 8 C 3.646339 2.350306 1.395479 2.399522 2.767203 9 H 3.949585 2.536876 2.138377 3.376052 3.850328 10 H 5.750736 4.486320 3.393217 3.859717 3.383703 11 N 6.427961 5.576475 4.206069 3.702369 2.424520 12 H 6.858927 6.171064 4.802459 4.036030 2.649180 13 H 7.120307 6.135085 4.797680 4.514295 3.333450 14 H 4.873740 4.588738 3.391061 2.142183 1.084902 15 H 2.551056 2.745223 2.158491 1.081298 2.135355 16 H 1.088445 2.010910 3.267549 3.901157 5.288916 17 H 1.095434 2.084018 2.715161 2.824861 4.156395 18 H 1.095434 2.084018 2.715161 2.824861 4.156395 6 7 8 9 10 6 C 0.000000 7 C 1.403125 0.000000 8 C 2.425919 1.383701 0.000000 9 H 3.408839 2.147148 1.083156 0.000000 10 H 2.156385 1.084919 2.136306 2.465799 0.000000 11 N 1.385141 2.425204 3.692041 4.569774 2.661149 12 H 2.087063 3.336573 4.507698 5.453721 3.660945 13 H 2.086514 2.643602 4.019878 4.729593 2.452294 14 H 2.149839 3.385041 3.852022 4.935106 4.288951 15 H 3.397924 3.855864 3.390529 4.282507 4.940768 16 H 6.044585 5.629526 4.360889 4.427044 6.497100 17 H 5.120270 5.035632 4.015149 4.446139 6.023112 18 H 5.120270 5.035632 4.015149 4.446139 6.023112 11 12 13 14 15 11 N 0.000000 12 H 1.002724 0.000000 13 H 1.002691 1.718982 0.000000 14 H 2.663587 2.461744 3.662862 0.000000 15 H 4.558222 4.718726 5.442005 2.439684 0.000000 16 H 7.420881 7.899818 8.061826 5.960211 3.631433 17 H 6.427693 6.767654 7.178471 4.667828 2.345781 18 H 6.427693 6.767654 7.178471 4.667828 2.345781 16 17 18 16 H 0.000000 17 H 1.780147 0.000000 18 H 1.780147 1.785591 0.000000 Stoichiometry C7H9NO Framework group CS[SG(C7H7NO),X(H2)] Deg. of freedom 32 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 -1.391239 2.928635 -0.000000 2 8 0 -0.096312 2.356347 -0.000000 3 6 0 0.000000 0.985928 -0.000000 4 6 0 -1.080943 0.109435 -0.000000 5 6 0 -0.867956 -1.268329 -0.000000 6 6 0 0.421001 -1.803415 0.000000 7 6 0 1.500866 -0.907508 0.000000 8 6 0 1.292765 0.460455 0.000000 9 1 0 2.132479 1.144640 0.000000 10 1 0 2.515670 -1.291203 0.000000 11 7 0 0.633235 -3.172200 0.000000 12 1 0 -0.136699 -3.814585 0.000000 13 1 0 1.561862 -3.550406 0.000000 14 1 0 -1.724888 -1.933671 -0.000000 15 1 0 -2.097722 0.477356 -0.000000 16 1 0 -1.244607 4.007158 -0.000000 17 1 0 -1.957605 2.642067 -0.892796 18 1 0 -1.957605 2.642067 0.892796 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8981758 0.9885731 0.8268847 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 230 symmetry adapted cartesian basis functions of A' symmetry. There are 85 symmetry adapted cartesian basis functions of A" symmetry. There are 212 symmetry adapted basis functions of A' symmetry. There are 85 symmetry adapted basis functions of A" symmetry. 297 basis functions, 450 primitive gaussians, 315 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.4799880548 Hartrees. NAtoms= 18 NActive= 18 NUniq= 17 SFac= 1.12D+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= 297 RedAO= T EigKep= 1.83D-06 NBF= 212 85 NBsUse= 297 1.00D-06 EigRej= -1.00D+00 NBFU= 212 85 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384987/Gau-124834.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") 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') 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) = -402.249030282 A.U. after 1 cycles NFock= 1 Conv=0.42D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 297 NBasis= 297 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 297 NOA= 33 NOB= 33 NVA= 264 NVB= 264 **** Warning!!: The largest alpha MO coefficient is 0.15650043D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 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=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 54. 54 vectors produced by pass 0 Test12= 1.61D-14 1.85D-09 XBig12= 1.54D+02 8.34D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.61D-14 1.85D-09 XBig12= 4.20D+01 1.51D+00. 54 vectors produced by pass 2 Test12= 1.61D-14 1.85D-09 XBig12= 4.16D-01 1.19D-01. 54 vectors produced by pass 3 Test12= 1.61D-14 1.85D-09 XBig12= 1.08D-03 6.72D-03. 54 vectors produced by pass 4 Test12= 1.61D-14 1.85D-09 XBig12= 1.68D-06 1.90D-04. 45 vectors produced by pass 5 Test12= 1.61D-14 1.85D-09 XBig12= 2.49D-09 6.43D-06. 15 vectors produced by pass 6 Test12= 1.61D-14 1.85D-09 XBig12= 3.08D-12 2.51D-07. 3 vectors produced by pass 7 Test12= 1.61D-14 1.85D-09 XBig12= 3.21D-15 7.54D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 333 with 54 vectors. Isotropic polarizability for W= 0.000000 98.36 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14470 -14.31748 -10.21821 -10.21721 -10.20843 Alpha occ. eigenvalues -- -10.16759 -10.16563 -10.16467 -10.16426 -1.05771 Alpha occ. eigenvalues -- -0.91905 -0.83703 -0.74984 -0.73876 -0.68718 Alpha occ. eigenvalues -- -0.61899 -0.59248 -0.53659 -0.52716 -0.50979 Alpha occ. eigenvalues -- -0.46473 -0.46448 -0.44607 -0.42254 -0.40879 Alpha occ. eigenvalues -- -0.39578 -0.38797 -0.35834 -0.34499 -0.32638 Alpha occ. eigenvalues -- -0.28004 -0.25239 -0.18699 Alpha virt. eigenvalues -- -0.01093 -0.00100 0.00833 0.01809 0.02107 Alpha virt. eigenvalues -- 0.03044 0.03586 0.05014 0.05098 0.06489 Alpha virt. eigenvalues -- 0.07462 0.07988 0.08522 0.09031 0.10416 Alpha virt. eigenvalues -- 0.10751 0.11548 0.12764 0.13431 0.13800 Alpha virt. eigenvalues -- 0.14292 0.14566 0.15705 0.16059 0.16293 Alpha virt. eigenvalues -- 0.17197 0.17272 0.18730 0.19030 0.19995 Alpha virt. eigenvalues -- 0.20252 0.20831 0.21217 0.21552 0.21579 Alpha virt. eigenvalues -- 0.22403 0.22599 0.23821 0.24279 0.24639 Alpha virt. eigenvalues -- 0.25503 0.26899 0.27620 0.28954 0.28970 Alpha virt. eigenvalues -- 0.29070 0.29606 0.31630 0.33878 0.34055 Alpha virt. eigenvalues -- 0.35558 0.36811 0.38185 0.38819 0.42110 Alpha virt. eigenvalues -- 0.42644 0.48168 0.49066 0.50672 0.50953 Alpha virt. eigenvalues -- 0.52352 0.53249 0.53628 0.53953 0.55062 Alpha virt. eigenvalues -- 0.56337 0.56553 0.58535 0.59430 0.59664 Alpha virt. eigenvalues -- 0.61864 0.62034 0.62662 0.64471 0.64681 Alpha virt. eigenvalues -- 0.65506 0.67959 0.68368 0.68778 0.69242 Alpha virt. eigenvalues -- 0.70332 0.71738 0.71968 0.73584 0.75361 Alpha virt. eigenvalues -- 0.76729 0.77715 0.78499 0.79234 0.81264 Alpha virt. eigenvalues -- 0.82446 0.82657 0.83215 0.83661 0.84508 Alpha virt. eigenvalues -- 0.85266 0.85819 0.87120 0.88707 0.90013 Alpha virt. eigenvalues -- 0.91857 0.95299 0.97934 0.99621 1.00726 Alpha virt. eigenvalues -- 1.04742 1.06158 1.08541 1.14097 1.14662 Alpha virt. eigenvalues -- 1.16614 1.17131 1.18756 1.18984 1.20140 Alpha virt. eigenvalues -- 1.23867 1.23883 1.26898 1.29226 1.31748 Alpha virt. eigenvalues -- 1.31886 1.33857 1.35506 1.36898 1.38156 Alpha virt. eigenvalues -- 1.40088 1.41173 1.44311 1.45544 1.48054 Alpha virt. eigenvalues -- 1.48466 1.52608 1.54977 1.56759 1.59488 Alpha virt. eigenvalues -- 1.64675 1.65807 1.67405 1.68641 1.73201 Alpha virt. eigenvalues -- 1.76345 1.78654 1.79857 1.80649 1.81583 Alpha virt. eigenvalues -- 1.84962 1.89436 1.90961 1.93007 1.97298 Alpha virt. eigenvalues -- 1.97630 2.01114 2.01435 2.07330 2.16626 Alpha virt. eigenvalues -- 2.17722 2.21883 2.23328 2.23849 2.25537 Alpha virt. eigenvalues -- 2.28624 2.33066 2.37473 2.39602 2.39982 Alpha virt. eigenvalues -- 2.49049 2.49826 2.60208 2.63174 2.63306 Alpha virt. eigenvalues -- 2.65061 2.66307 2.67317 2.69744 2.75843 Alpha virt. eigenvalues -- 2.78825 2.79589 2.80694 2.83201 2.84197 Alpha virt. eigenvalues -- 2.85269 2.85998 2.89293 2.90899 2.95703 Alpha virt. eigenvalues -- 2.98127 3.05511 3.07794 3.11086 3.11651 Alpha virt. eigenvalues -- 3.12312 3.16141 3.19290 3.20204 3.23901 Alpha virt. eigenvalues -- 3.28149 3.28388 3.32159 3.32170 3.34018 Alpha virt. eigenvalues -- 3.35409 3.37362 3.38573 3.41685 3.44043 Alpha virt. eigenvalues -- 3.45392 3.49132 3.50666 3.53469 3.55606 Alpha virt. eigenvalues -- 3.58807 3.60278 3.61004 3.61077 3.63605 Alpha virt. eigenvalues -- 3.64870 3.67356 3.69722 3.75877 3.78275 Alpha virt. eigenvalues -- 3.79344 3.82706 3.83681 3.89466 3.91524 Alpha virt. eigenvalues -- 3.94412 3.95798 3.96598 3.97750 4.03384 Alpha virt. eigenvalues -- 4.07651 4.14006 4.17285 4.25200 4.34286 Alpha virt. eigenvalues -- 4.55414 4.57098 4.76468 4.83255 4.84978 Alpha virt. eigenvalues -- 4.95010 4.95841 5.04772 5.05868 5.23380 Alpha virt. eigenvalues -- 5.28224 5.46218 5.48528 5.53080 5.90475 Alpha virt. eigenvalues -- 6.99601 7.04852 7.09512 7.45727 7.52727 Alpha virt. eigenvalues -- 23.70481 24.00310 24.02024 24.04406 24.12119 Alpha virt. eigenvalues -- 24.16061 24.18051 35.72867 50.06071 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.856787 0.203337 -0.096568 -0.185259 -0.013645 -0.006300 2 O 0.203337 8.448411 0.497450 0.035390 0.088719 -0.051095 3 C -0.096568 0.497450 6.043083 0.065272 -0.103267 -0.528922 4 C -0.185259 0.035390 0.065272 6.900519 0.082077 -0.024223 5 C -0.013645 0.088719 -0.103267 0.082077 6.142346 0.425385 6 C -0.006300 -0.051095 -0.528922 -0.024223 0.425385 5.204461 7 C 0.029742 0.045688 0.076545 -0.624267 0.199081 0.251509 8 C 0.117353 -0.678534 -0.054772 -0.902458 -0.702055 0.270629 9 H -0.000811 0.004694 -0.052082 0.055148 -0.017108 0.032816 10 H 0.000280 -0.000503 0.036387 -0.014522 0.000763 -0.126160 11 N 0.000406 0.000758 0.001524 0.095970 -0.128822 0.126437 12 H -0.000014 -0.000017 0.000714 0.005415 0.043195 -0.058477 13 H 0.000002 -0.000009 0.001798 -0.001447 -0.016509 -0.060390 14 H 0.000633 -0.000495 0.017335 -0.011336 0.442513 -0.103818 15 H 0.002032 -0.008063 -0.136097 0.463707 -0.029211 0.044138 16 H 0.403961 -0.054953 0.029188 -0.020347 -0.004160 0.000078 17 H 0.415584 -0.034469 -0.050506 0.033720 0.016261 0.001039 18 H 0.415584 -0.034469 -0.050506 0.033720 0.016261 0.001039 7 8 9 10 11 12 1 C 0.029742 0.117353 -0.000811 0.000280 0.000406 -0.000014 2 O 0.045688 -0.678534 0.004694 -0.000503 0.000758 -0.000017 3 C 0.076545 -0.054772 -0.052082 0.036387 0.001524 0.000714 4 C -0.624267 -0.902458 0.055148 -0.014522 0.095970 0.005415 5 C 0.199081 -0.702055 -0.017108 0.000763 -0.128822 0.043195 6 C 0.251509 0.270629 0.032816 -0.126160 0.126437 -0.058477 7 C 5.918897 -0.007178 -0.114002 0.461244 -0.099410 -0.011872 8 C -0.007178 7.756292 0.435870 -0.025846 0.059957 -0.000287 9 H -0.114002 0.435870 0.577106 -0.007317 -0.000904 0.000031 10 H 0.461244 -0.025846 -0.007317 0.607763 -0.008279 -0.000061 11 N -0.099410 0.059957 -0.000904 -0.008279 6.801373 0.374822 12 H -0.011872 -0.000287 0.000031 -0.000061 0.374822 0.430832 13 H 0.048159 0.006394 -0.000050 0.006592 0.375320 -0.019698 14 H 0.013128 -0.027052 0.000106 -0.000515 -0.008812 0.006540 15 H -0.013216 0.010905 -0.000432 0.000115 -0.000991 -0.000050 16 H -0.000142 0.014781 -0.000084 -0.000001 -0.000000 -0.000000 17 H 0.000162 -0.009034 0.000108 -0.000001 0.000014 0.000000 18 H 0.000162 -0.009034 0.000108 -0.000001 0.000014 0.000000 13 14 15 16 17 18 1 C 0.000002 0.000633 0.002032 0.403961 0.415584 0.415584 2 O -0.000009 -0.000495 -0.008063 -0.054953 -0.034469 -0.034469 3 C 0.001798 0.017335 -0.136097 0.029188 -0.050506 -0.050506 4 C -0.001447 -0.011336 0.463707 -0.020347 0.033720 0.033720 5 C -0.016509 0.442513 -0.029211 -0.004160 0.016261 0.016261 6 C -0.060390 -0.103818 0.044138 0.000078 0.001039 0.001039 7 C 0.048159 0.013128 -0.013216 -0.000142 0.000162 0.000162 8 C 0.006394 -0.027052 0.010905 0.014781 -0.009034 -0.009034 9 H -0.000050 0.000106 -0.000432 -0.000084 0.000108 0.000108 10 H 0.006592 -0.000515 0.000115 -0.000001 -0.000001 -0.000001 11 N 0.375320 -0.008812 -0.000991 -0.000000 0.000014 0.000014 12 H -0.019698 0.006540 -0.000050 -0.000000 0.000000 0.000000 13 H 0.430514 -0.000063 0.000037 0.000000 -0.000000 -0.000000 14 H -0.000063 0.612151 -0.007448 -0.000002 0.000047 0.000047 15 H 0.000037 -0.007448 0.594968 0.000185 -0.001298 -0.001298 16 H 0.000000 -0.000002 0.000185 0.557734 -0.028984 -0.028984 17 H -0.000000 0.000047 -0.001298 -0.028984 0.585918 -0.054654 18 H -0.000000 0.000047 -0.001298 -0.028984 -0.054654 0.585918 Mulliken charges: 1 1 C -0.143102 2 O -0.461839 3 C 0.303422 4 C 0.012920 5 C -0.441824 6 C 0.601855 7 C -0.174230 8 C -0.255931 9 H 0.086803 10 H 0.070062 11 N -0.589377 12 H 0.228928 13 H 0.229349 14 H 0.067039 15 H 0.082014 16 H 0.131730 17 H 0.126091 18 H 0.126091 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.240809 2 O -0.461839 3 C 0.303422 4 C 0.094934 5 C -0.374785 6 C 0.601855 7 C -0.104168 8 C -0.169128 11 N -0.131100 APT charges: 1 1 C 0.523129 2 O -0.896160 3 C 0.453270 4 C -0.053094 5 C -0.110676 6 C 0.514523 7 C -0.085775 8 C -0.026905 9 H 0.051682 10 H 0.019718 11 N -0.767566 12 H 0.197012 13 H 0.200547 14 H 0.017499 15 H 0.049381 16 H -0.006597 17 H -0.039995 18 H -0.039995 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.436542 2 O -0.896160 3 C 0.453270 4 C -0.003713 5 C -0.093177 6 C 0.514523 7 C -0.066057 8 C 0.024778 11 N -0.370007 Electronic spatial extent (au): = 1374.4127 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8883 Y= -1.5256 Z= -0.0000 Tot= 1.7654 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9782 YY= -42.9410 ZZ= -58.9929 XY= -4.9896 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6591 YY= 6.6964 ZZ= -9.3555 XY= -4.9896 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.3868 YYY= -28.2648 ZZZ= -0.0000 XYY= -6.6835 XXY= -3.2211 XXZ= -0.0000 XZZ= -2.2260 YZZ= 7.6418 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -417.1497 YYYY= -1078.1903 ZZZZ= -75.5725 XXXY= 127.9078 XXXZ= 0.0000 YYYX= 93.8096 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -243.6762 XXZZ= -94.3057 YYZZ= -253.1869 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 51.1879 N-N= 4.244799880548D+02 E-N=-1.786348488676D+03 KE= 4.005888460943D+02 Symmetry A' KE= 3.841719497434D+02 Symmetry A" KE= 1.641689635086D+01 Exact polarizability: 101.237 -11.507 133.021 -0.000 -0.000 60.817 Approx polarizability: 165.789 -6.484 193.842 0.000 -0.000 92.438 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 --- -497.9786 -4.4502 0.0008 0.0009 0.0011 0.7498 Low frequencies --- 4.1285 73.0000 147.4440 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.9794401 15.2036383 56.4178716 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 -- -497.9786 72.9997 147.4439 Red. masses -- 1.2590 3.1099 3.8392 Frc consts -- 0.1839 0.0098 0.0492 IR Inten -- 207.8945 5.4815 0.0532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.00 0.28 -0.00 -0.00 -0.01 2 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.15 0.00 0.00 0.28 3 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.12 0.00 0.00 -0.02 4 6 0.00 0.00 -0.00 -0.00 -0.00 -0.18 0.00 0.00 -0.11 5 6 -0.00 0.00 0.01 0.00 -0.00 -0.11 0.00 0.00 -0.12 6 6 -0.00 -0.00 0.03 0.00 -0.00 0.02 -0.00 0.00 -0.03 7 6 0.00 0.00 0.01 -0.00 0.00 0.05 0.00 -0.00 -0.17 8 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.00 0.00 -0.16 9 1 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.00 -0.00 -0.20 10 1 0.00 -0.00 -0.00 0.00 0.00 0.14 -0.00 -0.00 -0.22 11 7 0.00 -0.00 -0.14 0.00 -0.00 0.13 -0.00 0.00 0.24 12 1 0.00 -0.00 0.69 0.00 -0.00 0.12 -0.00 0.00 0.38 13 1 0.00 0.00 0.71 0.00 0.00 0.23 -0.00 -0.00 0.32 14 1 -0.00 0.00 0.00 0.00 -0.00 -0.15 -0.00 0.00 -0.12 15 1 0.00 0.00 -0.00 -0.00 -0.00 -0.27 0.00 0.00 -0.11 16 1 -0.00 0.00 -0.00 0.00 0.00 0.41 -0.00 -0.00 0.25 17 1 0.00 -0.00 -0.00 -0.25 0.14 0.39 0.29 0.17 -0.25 18 1 -0.00 0.00 -0.00 0.25 -0.14 0.39 -0.29 -0.17 -0.25 4 5 6 A' A" A" Frequencies -- 230.0907 245.3749 289.8931 Red. masses -- 3.1551 1.1412 1.0339 Frc consts -- 0.0984 0.0405 0.0512 IR Inten -- 3.2567 0.0175 0.0186 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.26 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 8 0.01 -0.04 -0.00 -0.00 0.00 -0.04 -0.00 0.00 -0.00 3 6 -0.13 -0.05 -0.00 0.00 0.00 -0.03 0.00 0.00 0.00 4 6 -0.11 -0.09 0.00 0.00 0.00 0.01 0.00 0.00 0.01 5 6 -0.03 -0.10 0.00 0.00 0.00 0.07 0.00 0.00 -0.03 6 6 0.00 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.00 7 6 -0.05 0.02 0.00 0.00 -0.00 0.03 0.00 -0.00 0.03 8 6 -0.12 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 1 -0.16 0.04 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.01 10 1 -0.03 0.07 0.00 0.00 -0.00 0.03 0.00 -0.00 0.11 11 7 0.17 -0.02 -0.00 -0.00 0.00 -0.04 -0.00 -0.00 -0.00 12 1 0.27 -0.13 -0.00 -0.00 0.00 -0.06 -0.00 0.00 0.70 13 1 0.23 0.12 -0.00 -0.00 -0.00 -0.09 -0.00 -0.00 -0.69 14 1 0.00 -0.14 0.00 0.00 0.00 0.09 0.00 0.00 -0.12 15 1 -0.12 -0.11 -0.00 0.00 0.00 -0.02 0.00 0.00 0.01 16 1 0.42 0.23 0.00 -0.00 -0.00 0.59 -0.00 -0.00 0.00 17 1 0.08 0.41 -0.00 0.19 0.45 -0.27 -0.00 0.00 -0.00 18 1 0.08 0.41 0.00 -0.19 -0.45 -0.27 0.00 -0.00 -0.00 7 8 9 A" A' A" Frequencies -- 363.0915 365.6946 426.5543 Red. masses -- 5.1056 3.0769 2.9406 Frc consts -- 0.3966 0.2424 0.3152 IR Inten -- 3.5516 2.3153 0.0435 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.03 0.07 -0.18 -0.00 -0.00 0.00 -0.00 2 8 -0.00 0.00 -0.20 0.11 -0.02 -0.00 -0.00 0.00 -0.02 3 6 -0.00 0.00 0.27 0.02 -0.01 0.00 0.00 0.00 0.01 4 6 0.00 -0.00 0.19 -0.05 0.07 0.00 0.00 0.00 0.23 5 6 0.00 -0.00 -0.16 -0.16 0.04 -0.00 -0.00 0.00 -0.22 6 6 0.00 -0.00 -0.23 -0.15 0.05 -0.00 -0.00 -0.00 -0.01 7 6 0.00 0.00 -0.22 -0.13 -0.00 -0.00 -0.00 -0.00 0.19 8 6 0.00 0.00 0.24 -0.01 -0.03 0.00 0.00 -0.00 -0.20 9 1 -0.00 0.00 0.30 0.02 -0.06 0.00 0.00 -0.00 -0.42 10 1 0.00 0.00 -0.34 -0.16 -0.10 -0.00 -0.00 -0.00 0.38 11 7 -0.00 -0.00 0.14 0.19 0.11 0.00 0.00 -0.00 0.01 12 1 -0.00 0.00 0.27 0.42 -0.17 0.00 0.00 -0.00 -0.20 13 1 -0.00 -0.00 0.29 0.33 0.45 0.00 0.00 0.00 0.23 14 1 0.00 -0.00 -0.19 -0.20 0.08 -0.00 -0.00 0.00 -0.43 15 1 0.00 -0.00 0.18 -0.02 0.14 0.00 0.00 0.00 0.47 16 1 0.00 0.00 0.28 -0.10 -0.16 0.00 -0.00 0.00 0.08 17 1 -0.01 0.24 -0.10 0.11 -0.27 0.00 0.02 0.05 -0.03 18 1 0.01 -0.24 -0.10 0.11 -0.27 -0.00 -0.02 -0.05 -0.03 10 11 12 A' A" A' Frequencies -- 431.2718 517.2299 533.7593 Red. masses -- 4.5808 2.1148 4.2214 Frc consts -- 0.5020 0.3333 0.7086 IR Inten -- 0.4817 27.9088 2.9885 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.14 -0.00 -0.00 0.00 -0.01 0.08 -0.11 0.00 2 8 -0.08 0.19 0.00 -0.00 -0.00 -0.04 0.19 0.20 -0.00 3 6 0.11 0.15 -0.00 0.00 -0.00 0.21 -0.14 0.14 0.00 4 6 0.17 0.07 -0.00 0.00 0.00 -0.04 -0.09 0.01 0.00 5 6 -0.02 0.00 0.00 -0.00 0.00 -0.03 0.11 -0.01 -0.00 6 6 -0.09 -0.19 0.00 -0.00 0.00 0.22 0.09 -0.11 0.00 7 6 -0.13 -0.13 -0.00 0.00 -0.00 -0.03 -0.05 0.05 0.00 8 6 0.06 -0.07 0.00 0.00 -0.00 -0.04 -0.23 0.04 0.00 9 1 0.23 -0.27 0.00 0.00 -0.00 -0.47 -0.25 0.07 -0.00 10 1 -0.14 -0.17 -0.00 -0.00 -0.00 -0.47 0.04 0.28 -0.00 11 7 0.13 -0.19 -0.00 0.00 0.00 -0.04 0.00 -0.16 -0.00 12 1 0.29 -0.39 0.00 0.00 0.00 -0.10 -0.07 -0.08 -0.00 13 1 0.23 0.04 -0.00 0.00 0.00 -0.11 -0.04 -0.28 -0.00 14 1 -0.17 0.19 0.00 -0.00 0.00 -0.47 0.11 -0.02 -0.00 15 1 0.18 0.10 -0.00 0.00 0.00 -0.47 -0.18 -0.23 -0.00 16 1 -0.20 0.15 -0.00 0.00 0.00 -0.00 -0.32 -0.06 0.00 17 1 -0.15 0.12 -0.00 -0.03 0.01 0.01 0.18 -0.34 0.01 18 1 -0.15 0.12 0.00 0.03 -0.01 0.01 0.18 -0.34 -0.01 13 14 15 A' A" A' Frequencies -- 657.7208 712.9903 744.7515 Red. masses -- 6.7564 3.5373 4.8273 Frc consts -- 1.7221 1.0595 1.5775 IR Inten -- 0.0310 0.3554 45.0504 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 0.00 0.00 -0.00 -0.00 -0.10 0.09 0.00 2 8 0.04 0.02 0.00 -0.00 -0.00 -0.02 0.11 0.25 -0.00 3 6 0.09 0.03 -0.00 0.00 0.00 0.28 0.00 -0.02 0.00 4 6 0.23 -0.25 -0.00 0.00 0.00 -0.15 -0.02 -0.20 -0.00 5 6 -0.14 -0.31 -0.00 -0.00 0.00 0.13 -0.07 -0.22 0.00 6 6 -0.09 -0.03 0.00 -0.00 -0.00 -0.27 -0.00 0.08 -0.00 7 6 -0.24 0.28 -0.00 -0.00 0.00 0.14 0.10 -0.14 0.00 8 6 0.12 0.34 0.00 0.00 0.00 -0.14 0.02 -0.16 -0.00 9 1 0.17 0.27 0.00 0.00 0.00 -0.44 0.05 -0.20 -0.00 10 1 -0.27 0.22 -0.00 -0.00 0.00 0.43 0.04 -0.28 0.00 11 7 -0.07 -0.04 -0.00 0.00 -0.00 0.02 -0.04 0.24 0.00 12 1 -0.14 0.05 -0.00 -0.00 -0.00 0.08 -0.07 0.28 0.00 13 1 -0.11 -0.15 -0.00 -0.00 -0.00 0.06 -0.05 0.22 0.00 14 1 -0.20 -0.23 -0.00 -0.00 0.00 0.49 0.06 -0.38 0.00 15 1 0.26 -0.16 -0.00 0.00 0.00 -0.37 -0.05 -0.28 -0.00 16 1 0.03 -0.02 -0.00 0.00 -0.00 -0.00 -0.41 0.13 -0.00 17 1 0.08 -0.05 0.00 -0.01 0.01 0.00 -0.01 -0.09 0.01 18 1 0.08 -0.05 -0.00 0.01 -0.01 0.00 -0.01 -0.09 -0.01 16 17 18 A" A" A' Frequencies -- 795.4191 824.5231 854.1205 Red. masses -- 1.2885 1.7575 5.6291 Frc consts -- 0.4803 0.7040 2.4195 IR Inten -- 4.8503 51.9735 0.3094 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 0.05 -0.04 -0.00 2 8 -0.00 0.00 -0.01 0.00 0.00 -0.02 -0.05 -0.08 0.00 3 6 0.00 -0.00 0.02 0.00 -0.00 0.12 -0.01 0.08 0.00 4 6 -0.00 -0.00 -0.09 -0.00 -0.00 -0.05 0.31 -0.06 -0.00 5 6 -0.00 -0.00 -0.10 -0.00 -0.00 -0.07 0.27 0.05 -0.00 6 6 -0.00 0.00 0.04 -0.00 -0.00 0.14 0.01 -0.00 0.00 7 6 0.00 0.00 0.05 0.00 0.00 -0.13 -0.27 -0.04 -0.00 8 6 0.00 0.00 0.05 0.00 0.00 -0.09 -0.27 -0.14 -0.00 9 1 0.00 0.00 -0.33 0.00 0.00 0.52 -0.08 -0.38 -0.00 10 1 0.00 -0.00 -0.40 0.00 -0.00 0.70 -0.23 0.09 0.00 11 7 -0.00 -0.00 -0.01 0.00 -0.00 -0.02 -0.03 0.22 -0.00 12 1 -0.00 0.00 0.04 -0.00 -0.00 -0.06 -0.05 0.26 0.00 13 1 -0.00 -0.00 -0.06 -0.00 -0.00 -0.03 -0.03 0.24 -0.00 14 1 -0.00 -0.00 0.60 -0.00 -0.00 0.32 0.19 0.17 0.00 15 1 -0.00 0.00 0.58 -0.00 0.00 0.26 0.23 -0.29 -0.00 16 1 -0.00 0.00 0.02 -0.00 0.00 0.01 0.19 -0.06 -0.00 17 1 0.01 0.00 -0.01 0.00 0.01 -0.00 0.01 0.04 -0.00 18 1 -0.01 -0.00 -0.01 -0.00 -0.01 -0.00 0.01 0.04 0.00 19 20 21 A" A" A' Frequencies -- 905.8230 938.2280 1021.0325 Red. masses -- 1.3580 1.3341 2.5503 Frc consts -- 0.6565 0.6919 1.5665 IR Inten -- 0.3944 0.5882 2.2387 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 -0.02 -0.00 2 8 -0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.02 0.01 0.00 3 6 0.00 0.00 0.04 0.00 -0.00 0.03 -0.02 0.02 0.00 4 6 0.00 -0.00 -0.12 -0.00 0.00 0.02 0.19 -0.00 -0.00 5 6 0.00 -0.00 0.11 -0.00 0.00 -0.03 -0.15 -0.04 0.00 6 6 0.00 -0.00 -0.03 0.00 0.00 -0.01 -0.03 -0.01 -0.00 7 6 -0.00 -0.00 0.02 0.00 0.00 0.10 0.21 0.00 0.00 8 6 -0.00 -0.00 -0.03 0.00 0.00 -0.13 -0.17 -0.03 -0.00 9 1 0.00 -0.00 0.16 -0.00 0.00 0.75 -0.43 0.28 0.00 10 1 -0.00 -0.00 -0.11 -0.00 -0.00 -0.60 0.32 0.30 -0.00 11 7 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.04 -0.01 0.00 12 1 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.12 -0.20 -0.00 13 1 -0.00 0.00 0.02 0.00 -0.00 -0.01 0.05 0.20 -0.00 14 1 0.00 -0.00 -0.64 0.00 0.00 0.15 -0.35 0.21 -0.00 15 1 0.00 -0.00 0.72 -0.00 0.00 -0.14 0.28 0.24 0.00 16 1 0.00 0.00 0.02 -0.00 -0.00 -0.00 0.04 -0.02 -0.00 17 1 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 18 1 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 22 23 24 A' A' A' Frequencies -- 1031.3621 1065.9830 1143.2784 Red. masses -- 1.4715 5.9957 1.2444 Frc consts -- 0.9222 4.0141 0.9583 IR Inten -- 0.7472 69.8278 16.4381 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 -0.38 0.16 -0.00 -0.01 -0.02 -0.00 2 8 -0.01 0.01 -0.00 0.35 -0.13 0.00 0.00 -0.01 0.00 3 6 -0.03 0.00 0.00 0.05 -0.23 -0.00 0.02 0.03 0.00 4 6 -0.01 -0.04 -0.00 0.05 -0.00 -0.00 -0.03 0.06 0.00 5 6 0.10 0.02 -0.00 0.06 0.08 0.00 -0.01 -0.07 0.00 6 6 -0.07 -0.01 0.00 -0.01 0.02 0.00 0.01 0.00 -0.00 7 6 0.03 -0.00 0.00 -0.08 0.10 -0.00 -0.01 0.07 -0.00 8 6 0.05 0.05 0.00 -0.06 -0.01 -0.00 -0.01 -0.06 -0.00 9 1 -0.01 0.13 -0.00 -0.32 0.29 0.00 0.29 -0.44 0.00 10 1 0.02 -0.06 0.00 -0.02 0.27 -0.00 0.16 0.52 0.00 11 7 -0.12 -0.01 0.00 -0.02 -0.04 0.00 -0.04 -0.00 0.00 12 1 0.33 -0.54 -0.00 0.07 -0.14 0.00 0.07 -0.14 0.00 13 1 0.15 0.63 0.00 0.03 0.09 -0.00 0.03 0.16 -0.00 14 1 0.16 -0.04 -0.00 0.03 0.13 0.00 0.23 -0.39 0.00 15 1 -0.09 -0.27 -0.00 0.12 0.17 0.00 0.07 0.34 0.00 16 1 -0.03 0.01 -0.00 -0.26 0.14 0.00 0.09 -0.03 0.00 17 1 0.03 -0.03 0.01 -0.26 0.10 -0.02 -0.03 0.05 -0.01 18 1 0.03 -0.03 -0.01 -0.26 0.10 0.02 -0.03 0.05 0.01 25 26 27 A" A' A' Frequencies -- 1171.3769 1197.6845 1204.0141 Red. masses -- 1.2738 1.1462 1.4475 Frc consts -- 1.0298 0.9687 1.2363 IR Inten -- 0.9929 2.1456 15.5199 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.14 0.02 -0.02 0.00 -0.08 -0.12 0.00 2 8 -0.00 -0.00 -0.06 -0.02 0.03 -0.00 0.06 0.02 -0.00 3 6 -0.00 -0.00 -0.00 0.01 -0.03 -0.00 0.02 0.09 -0.00 4 6 0.00 0.00 0.00 0.01 0.05 0.00 -0.02 -0.01 -0.00 5 6 0.00 0.00 -0.00 0.04 -0.04 0.00 -0.02 -0.02 0.00 6 6 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 0.00 0.00 7 6 -0.00 0.00 0.00 -0.03 -0.04 -0.00 0.02 -0.03 -0.00 8 6 0.00 -0.00 0.00 -0.03 0.02 0.00 -0.02 0.03 0.00 9 1 0.00 -0.00 -0.01 -0.30 0.36 -0.00 -0.03 0.05 -0.00 10 1 0.00 0.00 -0.00 -0.16 -0.37 -0.00 -0.02 -0.14 -0.00 11 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 1 -0.00 0.00 -0.00 0.01 -0.02 -0.00 0.01 -0.01 0.00 13 1 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.02 -0.00 14 1 0.00 -0.00 -0.00 0.34 -0.44 0.00 -0.00 -0.04 0.00 15 1 0.00 0.00 -0.02 0.18 0.51 -0.00 -0.11 -0.23 -0.00 16 1 -0.00 0.00 -0.28 0.02 -0.02 -0.00 0.69 -0.23 -0.00 17 1 0.61 -0.21 -0.18 -0.01 0.03 -0.01 -0.18 0.37 -0.09 18 1 -0.61 0.21 -0.18 -0.01 0.03 0.01 -0.18 0.37 0.09 28 29 30 A' A' A' Frequencies -- 1263.3515 1304.8150 1331.8748 Red. masses -- 3.7681 3.8501 3.1018 Frc consts -- 3.5434 3.8621 3.2418 IR Inten -- 287.3004 77.6820 14.2436 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.11 -0.00 0.02 0.01 0.00 -0.00 0.07 -0.00 2 8 0.08 -0.22 0.00 -0.02 0.02 0.00 -0.02 -0.09 0.00 3 6 -0.13 0.30 0.00 0.10 -0.01 0.00 0.26 0.12 0.00 4 6 0.07 0.12 0.00 0.05 -0.15 -0.00 -0.08 -0.03 0.00 5 6 -0.02 -0.12 -0.00 -0.10 0.14 -0.00 -0.11 0.06 -0.00 6 6 -0.07 0.05 0.00 0.04 0.36 0.00 0.13 -0.08 -0.00 7 6 0.10 -0.00 0.00 -0.01 0.03 0.00 -0.07 -0.17 0.00 8 6 -0.00 0.02 0.00 -0.12 -0.04 0.00 -0.06 0.08 0.00 9 1 0.13 -0.13 0.00 0.11 -0.35 0.00 -0.27 0.34 0.00 10 1 -0.09 -0.54 0.00 -0.15 -0.29 0.00 0.17 0.45 0.00 11 7 0.02 -0.01 0.00 0.01 -0.18 -0.00 -0.02 0.05 0.00 12 1 -0.02 0.03 -0.00 0.17 -0.40 -0.00 0.02 0.02 -0.00 13 1 -0.03 -0.13 0.00 0.01 -0.23 -0.00 0.03 0.18 0.00 14 1 0.15 -0.34 -0.00 0.28 -0.32 -0.00 0.17 -0.34 -0.00 15 1 -0.05 -0.22 -0.00 0.01 -0.28 0.00 -0.19 -0.29 -0.00 16 1 -0.12 0.10 0.00 -0.06 0.02 -0.00 -0.14 0.08 0.00 17 1 0.13 -0.29 0.02 0.02 -0.02 0.01 0.06 -0.17 0.04 18 1 0.13 -0.29 -0.02 0.02 -0.02 -0.01 0.06 -0.17 -0.04 31 32 33 A' A' A' Frequencies -- 1352.0697 1469.2049 1475.0376 Red. masses -- 1.7133 2.7726 1.2103 Frc consts -- 1.8454 3.5261 1.5516 IR Inten -- 7.7016 2.1754 11.7769 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 -0.04 0.00 -0.09 0.04 -0.00 2 8 0.03 -0.03 -0.00 0.05 -0.01 0.00 -0.02 0.03 -0.00 3 6 -0.02 0.03 0.00 -0.14 0.00 0.00 -0.02 -0.01 -0.00 4 6 -0.05 -0.08 -0.00 0.06 -0.13 -0.00 -0.00 -0.06 0.00 5 6 -0.02 -0.00 0.00 -0.02 0.17 0.00 0.01 0.03 0.00 6 6 0.17 -0.03 0.00 -0.15 -0.05 0.00 -0.02 0.01 -0.00 7 6 -0.00 -0.04 -0.00 0.05 -0.16 -0.00 -0.01 -0.03 0.00 8 6 -0.07 0.11 -0.00 0.00 0.17 -0.00 0.02 0.00 0.00 9 1 0.30 -0.34 -0.00 0.29 -0.16 -0.00 -0.00 0.04 -0.00 10 1 -0.13 -0.39 -0.00 0.25 0.30 -0.00 0.05 0.12 -0.00 11 7 -0.05 0.02 0.00 0.06 0.02 0.00 0.01 -0.00 0.00 12 1 0.08 -0.12 0.00 -0.09 0.19 0.00 -0.01 0.02 0.00 13 1 0.04 0.24 -0.00 -0.02 -0.17 -0.00 -0.00 -0.03 -0.00 14 1 -0.26 0.31 -0.00 0.38 -0.33 -0.00 0.03 0.03 0.00 15 1 0.17 0.53 0.00 0.20 0.20 0.00 0.08 0.17 -0.00 16 1 -0.05 0.01 -0.00 -0.26 0.01 -0.00 0.58 -0.06 0.00 17 1 0.01 -0.00 -0.01 -0.07 0.22 -0.03 0.40 -0.32 -0.18 18 1 0.01 -0.00 0.01 -0.07 0.22 0.03 0.40 -0.32 0.18 34 35 36 A" A' A' Frequencies -- 1491.5786 1506.1328 1548.0942 Red. masses -- 1.0462 1.0620 2.4726 Frc consts -- 1.3714 1.4193 3.4914 IR Inten -- 8.1312 35.2887 285.7667 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.06 -0.03 -0.04 0.00 0.02 -0.01 -0.00 2 8 0.00 -0.00 -0.01 -0.01 -0.02 0.00 0.02 -0.04 -0.00 3 6 0.00 0.00 -0.00 0.01 0.01 0.00 -0.04 0.17 -0.00 4 6 0.00 0.00 0.00 -0.01 0.01 -0.00 -0.07 -0.11 -0.00 5 6 -0.00 -0.00 0.00 0.00 -0.02 0.00 0.09 -0.07 0.00 6 6 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.02 0.17 -0.00 7 6 0.00 0.00 0.00 -0.01 0.01 -0.00 -0.08 -0.10 -0.00 8 6 -0.00 0.00 0.00 0.01 -0.02 -0.00 0.12 -0.08 0.00 9 1 0.00 -0.00 -0.00 -0.04 0.03 -0.00 -0.22 0.36 -0.00 10 1 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.11 0.43 -0.00 11 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.04 -0.00 12 1 0.00 -0.00 0.00 0.01 -0.02 0.00 0.05 -0.10 0.00 13 1 0.00 0.00 -0.00 0.00 0.01 0.00 -0.02 -0.10 -0.00 14 1 0.00 -0.00 0.00 -0.04 0.03 0.00 -0.22 0.36 0.00 15 1 -0.00 -0.00 -0.02 -0.02 -0.03 0.00 0.12 0.44 -0.00 16 1 -0.00 0.00 0.72 -0.38 0.03 -0.00 -0.12 0.00 0.00 17 1 0.09 -0.47 0.07 0.41 0.34 -0.38 -0.15 0.06 0.08 18 1 -0.09 0.47 0.07 0.41 0.34 0.38 -0.15 0.06 -0.08 37 38 39 A' A' A' Frequencies -- 1618.0771 1640.9802 1666.5917 Red. masses -- 6.4468 1.2443 4.4517 Frc consts -- 9.9448 1.9742 7.2851 IR Inten -- 3.6265 89.2709 41.6898 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 2 8 0.03 0.03 0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.00 3 6 -0.35 -0.09 0.00 -0.01 0.03 -0.00 -0.04 0.15 -0.00 4 6 0.21 0.17 0.00 0.00 -0.04 -0.00 -0.02 -0.21 -0.00 5 6 -0.22 0.04 0.00 -0.02 0.04 0.00 -0.11 0.22 0.00 6 6 0.36 0.07 -0.00 0.01 -0.00 -0.00 0.07 -0.21 -0.00 7 6 -0.19 -0.15 -0.00 0.00 0.05 -0.00 0.01 0.24 -0.00 8 6 0.21 -0.03 0.00 0.02 -0.05 -0.00 0.11 -0.22 -0.00 9 1 0.01 0.24 -0.00 -0.05 0.04 -0.00 -0.23 0.20 -0.00 10 1 -0.03 0.32 -0.00 -0.03 -0.05 -0.00 -0.18 -0.25 -0.00 11 7 -0.06 -0.01 0.00 0.01 -0.10 -0.00 -0.02 0.10 -0.00 12 1 0.13 -0.22 -0.00 -0.47 0.50 0.00 0.30 -0.30 0.00 13 1 0.02 0.17 -0.00 0.30 0.63 -0.00 -0.19 -0.34 -0.00 14 1 0.02 -0.29 0.00 0.04 -0.05 0.00 0.22 -0.22 0.00 15 1 0.02 -0.40 0.00 0.03 0.04 -0.00 0.14 0.22 -0.00 16 1 0.08 -0.03 -0.00 -0.01 -0.00 0.00 -0.04 -0.00 0.00 17 1 -0.01 -0.00 -0.00 -0.01 0.01 0.01 -0.04 0.03 0.02 18 1 -0.01 -0.00 0.00 -0.01 0.01 -0.01 -0.04 0.03 -0.02 40 41 42 A' A" A' Frequencies -- 2993.8707 3045.5656 3122.1051 Red. masses -- 1.0351 1.1057 1.0980 Frc consts -- 5.4665 6.0425 6.3057 IR Inten -- 63.1775 43.3832 24.6507 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.00 0.00 -0.00 -0.09 -0.03 -0.09 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 0.00 -0.00 -0.00 8 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 1 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 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.01 0.00 15 1 -0.02 0.01 0.00 0.00 -0.00 0.00 -0.02 0.01 0.00 16 1 -0.04 -0.28 -0.00 0.00 0.00 -0.02 0.14 0.95 0.00 17 1 0.33 0.18 0.56 0.36 0.20 0.57 0.08 0.04 0.16 18 1 0.33 0.18 -0.56 -0.36 -0.20 0.57 0.08 0.04 -0.16 43 44 45 A' A' A' Frequencies -- 3153.1029 3153.6750 3184.9530 Red. masses -- 1.0889 1.0881 1.0925 Frc consts -- 6.3787 6.3763 6.5298 IR Inten -- 16.0391 22.9750 5.6732 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 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 5 6 -0.06 -0.05 0.00 0.02 0.02 -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 -0.03 0.01 0.00 -0.07 0.03 0.00 -0.02 0.01 0.00 8 6 0.00 0.00 -0.00 0.02 0.01 0.00 -0.07 -0.05 -0.00 9 1 -0.05 -0.04 -0.00 -0.20 -0.16 -0.00 0.75 0.60 0.00 10 1 0.34 -0.13 -0.00 0.84 -0.31 0.00 0.24 -0.09 -0.00 11 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 1 -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 -0.01 0.00 0.00 -0.00 -0.00 14 1 0.72 0.56 0.00 -0.28 -0.22 0.00 -0.02 -0.02 -0.00 15 1 -0.14 0.05 0.00 0.08 -0.03 0.00 0.00 -0.00 0.00 16 1 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 17 1 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 18 1 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 46 47 48 A' A' A' Frequencies -- 3199.0977 3638.6017 3757.6294 Red. masses -- 1.0906 1.0448 1.1049 Frc consts -- 6.5764 8.1498 9.1920 IR Inten -- 7.5376 58.5705 32.0193 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 -0.08 0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 5 6 -0.01 -0.01 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 0.00 0.00 -0.00 8 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 9 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 1 -0.02 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 11 7 -0.00 0.00 -0.00 -0.01 0.05 -0.00 -0.09 -0.01 -0.00 12 1 0.00 0.00 0.00 -0.55 -0.45 0.00 0.54 0.45 -0.00 13 1 -0.00 0.00 0.00 0.66 -0.26 0.00 0.65 -0.27 0.00 14 1 0.13 0.11 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 15 1 0.92 -0.34 -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 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 18 1 0.01 0.01 -0.02 0.00 0.00 -0.00 -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 7 and mass 14.00307 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 123.06841 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 368.451701 1825.602206 2182.579060 X -0.270169 0.962813 0.000000 Y 0.962813 0.270169 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23508 0.04744 0.03968 Rotational constants (GHZ): 4.89818 0.98857 0.82688 1 imaginary frequencies ignored. Zero-point vibrational energy 387638.6 (Joules/Mol) 92.64786 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.03 212.14 331.05 353.04 417.09 (Kelvin) 522.41 526.15 613.72 620.50 744.18 767.96 946.31 1025.83 1071.53 1144.43 1186.30 1228.89 1303.28 1349.90 1469.04 1483.90 1533.71 1644.92 1685.35 1723.20 1732.31 1817.68 1877.34 1916.27 1945.33 2113.86 2122.25 2146.05 2166.99 2227.36 2328.05 2361.00 2397.85 4307.51 4381.89 4492.01 4536.61 4537.43 4582.44 4602.79 5235.14 5406.39 Zero-point correction= 0.147644 (Hartree/Particle) Thermal correction to Energy= 0.155914 Thermal correction to Enthalpy= 0.156858 Thermal correction to Gibbs Free Energy= 0.114825 Sum of electronic and zero-point Energies= -402.101387 Sum of electronic and thermal Energies= -402.093116 Sum of electronic and thermal Enthalpies= -402.092172 Sum of electronic and thermal Free Energies= -402.134205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.838 31.598 88.467 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.337 Rotational 0.889 2.981 28.775 Vibrational 96.060 25.636 19.355 Vibration 1 0.599 1.967 4.071 Vibration 2 0.617 1.905 2.705 Vibration 3 0.652 1.795 1.878 Vibration 4 0.660 1.770 1.764 Vibration 5 0.686 1.693 1.475 Vibration 6 0.737 1.548 1.109 Vibration 7 0.739 1.543 1.098 Vibration 8 0.788 1.412 0.870 Vibration 9 0.792 1.402 0.855 Vibration 10 0.872 1.212 0.616 Vibration 11 0.889 1.175 0.579 Q Log10(Q) Ln(Q) Total Bot 0.152850D-52 -52.815735 -121.612724 Total V=0 0.124630D+16 15.095622 34.758953 Vib (Bot) 0.656701D-66 -66.182633 -152.391143 Vib (Bot) 1 0.282408D+01 0.450877 1.038183 Vib (Bot) 2 0.137623D+01 0.138692 0.319350 Vib (Bot) 3 0.855968D+00 -0.067542 -0.155522 Vib (Bot) 4 0.797130D+00 -0.098471 -0.226737 Vib (Bot) 5 0.659706D+00 -0.180650 -0.415961 Vib (Bot) 6 0.503763D+00 -0.297774 -0.685650 Vib (Bot) 7 0.499301D+00 -0.301637 -0.694546 Vib (Bot) 8 0.409575D+00 -0.387667 -0.892636 Vib (Bot) 9 0.403610D+00 -0.394038 -0.907307 Vib (Bot) 10 0.312865D+00 -0.504643 -1.161983 Vib (Bot) 11 0.298577D+00 -0.524944 -1.208728 Vib (V=0) 0.535456D+02 1.728724 3.980534 Vib (V=0) 1 0.336800D+01 0.527372 1.214319 Vib (V=0) 2 0.196425D+01 0.293196 0.675108 Vib (V=0) 3 0.149130D+01 0.173566 0.399650 Vib (V=0) 4 0.144097D+01 0.158654 0.365314 Vib (V=0) 5 0.132778D+01 0.123125 0.283505 Vib (V=0) 6 0.120977D+01 0.082704 0.190432 Vib (V=0) 7 0.120661D+01 0.081568 0.187817 Vib (V=0) 8 0.114634D+01 0.059312 0.136572 Vib (V=0) 9 0.114257D+01 0.057884 0.133283 Vib (V=0) 10 0.108982D+01 0.037354 0.086010 Vib (V=0) 11 0.108236D+01 0.034373 0.079148 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.536629D+08 7.729674 17.798232 Rotational 0.433734D+06 5.637224 12.980188 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017489 -0.000000000 -0.000021207 2 8 -0.000076815 0.000000000 -0.000022801 3 6 0.000149760 -0.000000000 -0.000032833 4 6 -0.000130603 0.000000000 -0.000014347 5 6 0.000079288 -0.000000000 0.000094291 6 6 -0.000057319 -0.000000000 -0.000175381 7 6 -0.000082320 0.000000000 0.000029389 8 6 -0.000007631 0.000000000 0.000008324 9 1 0.000008687 -0.000000000 -0.000004965 10 1 0.000020746 -0.000000000 -0.000014409 11 7 0.000081138 -0.000000000 0.000085372 12 1 -0.000000761 0.000000000 0.000018027 13 1 0.000006528 -0.000000000 -0.000015622 14 1 -0.000028537 0.000000000 -0.000006923 15 1 0.000013140 -0.000000000 0.000024020 16 1 0.000015431 0.000000000 0.000045489 17 1 -0.000004110 -0.000000152 0.000001788 18 1 -0.000004110 0.000000152 0.000001788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175381 RMS 0.000047942 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000119901 RMS 0.000026058 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 --- -0.00955 0.00309 0.00408 0.01221 0.01551 Eigenvalues --- 0.01643 0.01752 0.01994 0.02277 0.02479 Eigenvalues --- 0.02576 0.02753 0.02793 0.08670 0.08712 Eigenvalues --- 0.10921 0.10995 0.11414 0.11738 0.12002 Eigenvalues --- 0.12585 0.12960 0.17541 0.18268 0.18321 Eigenvalues --- 0.19145 0.19613 0.20084 0.22370 0.27993 Eigenvalues --- 0.31992 0.32161 0.32759 0.33954 0.34532 Eigenvalues --- 0.35043 0.35405 0.35909 0.36810 0.38159 Eigenvalues --- 0.40334 0.42785 0.45407 0.46492 0.48667 Eigenvalues --- 0.48957 0.49004 0.52354 Eigenvalue 1 is -9.55D-03 should be greater than 0.000000 Eigenvector: D29 D26 D27 D28 D19 1 -0.52514 0.51804 -0.47616 0.46906 -0.05120 D24 D21 D25 D33 D17 1 0.05014 -0.04368 0.04299 0.00698 -0.00641 Angle between quadratic step and forces= 26.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032008 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.13D-08 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67538 -0.00003 0.00000 -0.00004 -0.00004 2.67534 R2 2.05686 -0.00003 0.00000 -0.00007 -0.00007 2.05679 R3 2.07007 -0.00000 0.00000 -0.00001 -0.00001 2.07006 R4 2.07007 -0.00000 0.00000 -0.00001 -0.00001 2.07006 R5 2.59610 0.00004 0.00000 0.00015 0.00015 2.59625 R6 2.62983 -0.00007 0.00000 -0.00031 -0.00031 2.62952 R7 2.63707 -0.00001 0.00000 0.00008 0.00008 2.63715 R8 2.63452 0.00006 0.00000 0.00027 0.00027 2.63480 R9 2.04336 -0.00002 0.00000 -0.00006 -0.00006 2.04330 R10 2.63732 -0.00006 0.00000 -0.00027 -0.00027 2.63705 R11 2.05017 -0.00002 0.00000 -0.00007 -0.00007 2.05010 R12 2.65152 0.00004 0.00000 0.00020 0.00020 2.65172 R13 2.61754 0.00012 0.00000 0.00030 0.00030 2.61784 R14 2.61482 -0.00004 0.00000 -0.00017 -0.00017 2.61465 R15 2.05020 -0.00002 0.00000 -0.00005 -0.00005 2.05015 R16 2.04687 -0.00001 0.00000 -0.00003 -0.00003 2.04684 R17 1.89487 -0.00001 0.00000 -0.00002 -0.00002 1.89486 R18 1.89481 -0.00002 0.00000 -0.00004 -0.00004 1.89477 A1 1.85180 -0.00007 0.00000 -0.00035 -0.00035 1.85145 A2 1.94674 0.00001 0.00000 0.00005 0.00005 1.94679 A3 1.94674 0.00001 0.00000 0.00005 0.00005 1.94679 A4 1.90590 0.00002 0.00000 0.00008 0.00008 1.90598 A5 1.90590 0.00002 0.00000 0.00008 0.00008 1.90598 A6 1.90551 0.00001 0.00000 0.00009 0.00009 1.90560 A7 2.05710 0.00002 0.00000 0.00001 0.00001 2.05711 A8 2.18196 0.00004 0.00000 0.00015 0.00015 2.18211 A9 2.02703 -0.00006 0.00000 -0.00028 -0.00028 2.02675 A10 2.07419 0.00002 0.00000 0.00013 0.00013 2.07432 A11 2.09875 -0.00000 0.00000 -0.00002 -0.00002 2.09873 A12 2.11307 0.00001 0.00000 0.00015 0.00015 2.11323 A13 2.07136 -0.00001 0.00000 -0.00013 -0.00013 2.07123 A14 2.11765 -0.00001 0.00000 -0.00009 -0.00009 2.11756 A15 2.07762 -0.00001 0.00000 -0.00018 -0.00018 2.07744 A16 2.08791 0.00003 0.00000 0.00027 0.00027 2.08819 A17 2.05555 0.00000 0.00000 0.00009 0.00009 2.05564 A18 2.11811 0.00005 0.00000 0.00027 0.00027 2.11837 A19 2.10953 -0.00005 0.00000 -0.00035 -0.00035 2.10917 A20 2.11239 -0.00000 0.00000 -0.00003 -0.00003 2.11236 A21 2.08755 -0.00002 0.00000 -0.00021 -0.00021 2.08734 A22 2.08325 0.00002 0.00000 0.00024 0.00024 2.08349 A23 2.10784 -0.00001 0.00000 -0.00008 -0.00008 2.10776 A24 2.07183 0.00000 0.00000 -0.00001 -0.00001 2.07182 A25 2.10352 0.00000 0.00000 0.00009 0.00009 2.10361 A26 2.11230 0.00002 0.00000 0.00014 0.00014 2.11244 A27 2.11139 -0.00000 0.00000 -0.00007 -0.00007 2.11132 A28 2.05950 -0.00001 0.00000 -0.00008 -0.00008 2.05942 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.06794 -0.00001 0.00000 -0.00009 -0.00009 -1.06803 D3 1.06794 0.00001 0.00000 0.00009 0.00009 1.06803 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D31 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001396 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-1.161400D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4158 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0884 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0954 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0954 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3738 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3916 -DE/DX = -0.0001 ! ! R7 R(3,8) 1.3955 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3941 -DE/DX = 0.0001 ! ! R9 R(4,15) 1.0813 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = -0.0001 ! ! R11 R(5,14) 1.0849 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4031 -DE/DX = 0.0 ! ! R13 R(6,11) 1.3851 -DE/DX = 0.0001 ! ! R14 R(7,8) 1.3837 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0849 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0832 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0027 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0027 -DE/DX = 0.0 ! ! A1 A(2,1,16) 106.1006 -DE/DX = -0.0001 ! ! A2 A(2,1,17) 111.5402 -DE/DX = 0.0 ! ! A3 A(2,1,18) 111.5402 -DE/DX = 0.0 ! ! A4 A(16,1,17) 109.2002 -DE/DX = 0.0 ! ! A5 A(16,1,18) 109.2002 -DE/DX = 0.0 ! ! A6 A(17,1,18) 109.1778 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.8629 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.0171 -DE/DX = 0.0 ! ! A9 A(2,3,8) 116.1404 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 118.8425 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.2494 -DE/DX = 0.0 ! ! A12 A(3,4,15) 121.0702 -DE/DX = 0.0 ! ! A13 A(5,4,15) 118.6804 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.3326 -DE/DX = 0.0 ! ! A15 A(4,5,14) 119.0388 -DE/DX = 0.0 ! ! A16 A(6,5,14) 119.6286 -DE/DX = 0.0 ! ! A17 A(5,6,7) 117.7744 -DE/DX = 0.0 ! ! A18 A(5,6,11) 121.3585 -DE/DX = 0.0 ! ! A19 A(7,6,11) 120.8671 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.0309 -DE/DX = 0.0 ! ! A21 A(6,7,10) 119.6078 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.3613 -DE/DX = 0.0 ! ! A23 A(3,8,7) 120.7701 -DE/DX = 0.0 ! ! A24 A(3,8,9) 118.7071 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.5228 -DE/DX = 0.0 ! ! A26 A(6,11,12) 121.0259 -DE/DX = 0.0 ! ! A27 A(6,11,13) 120.9735 -DE/DX = 0.0 ! ! A28 A(12,11,13) 118.0007 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(17,1,2,3) -61.1884 -DE/DX = 0.0 ! ! D3 D(18,1,2,3) 61.1884 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 180.0 -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(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D20 D(14,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(14,5,6,11) 0.0 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,11,13) 180.0 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 180.0 -DE/DX = 0.0 ! ! D29 D(7,6,11,13) 0.0 -DE/DX = 0.0 ! ! D30 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D32 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D33 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 0.694545D+00 0.176536D+01 0.588860D+01 x 0.688257D+00 0.174937D+01 0.583528D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.932517D-01 -0.237022D+00 -0.790621D+00 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 0.983586D+02 0.145752D+02 0.162171D+02 aniso 0.657719D+02 0.974638D+01 0.108443D+02 xx 0.120234D+03 0.178168D+02 0.198238D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.608172D+02 0.901217D+01 0.100274D+02 zx 0.193732D+02 0.287082D+01 0.319422D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.114025D+03 0.168968D+02 0.188002D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.31959575 -0.00000001 0.10867933 8 2.97846898 0.00000003 -0.18805962 6 4.43885604 0.00000004 1.95833909 6 3.50704760 0.00000003 4.41755326 6 5.16495845 0.00000005 6.46500346 6 7.77870823 0.00000008 6.11318804 6 8.69029392 0.00000010 3.62329339 6 7.04968307 0.00000008 1.58720365 1 7.77041024 0.00000008 -0.32857857 1 10.71237920 0.00000012 3.28493458 7 9.42684891 0.00000010 8.14668990 1 8.78033079 0.00000010 9.92785915 1 11.30298330 0.00000013 7.88130984 1 4.39819517 0.00000004 8.36638743 1 1.49673612 0.00000001 4.78355084 1 -0.46649183 -0.00000002 -1.79204528 1 -0.33282395 -1.68713908 1.11520887 1 -0.33282399 1.68713905 1.11520887 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.694545D+00 0.176536D+01 0.588860D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.694545D+00 0.176536D+01 0.588860D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.983586D+02 0.145752D+02 0.162171D+02 aniso 0.657719D+02 0.974638D+01 0.108443D+02 xx 0.119292D+03 0.176773D+02 0.196686D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.608172D+02 0.901217D+01 0.100274D+02 zx 0.195008D+02 0.288972D+01 0.321525D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.114967D+03 0.170363D+02 0.189554D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C7H9N1O1\ESSELMAN\12-Ma y-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C7H9ON 4-aminoanisole Cs\\0,1\C,0.0796968439,0.00000000 48,0.1598699516\O,0.1130012317,0.0000000133,1.5752285638\C,1.342301388 5,-0.0000000046,2.1885356065\C,2.5656746235,-0.0000000305,1.5251838542 \C,3.757121431,-0.000000047,2.2490997731\C,3.7583385237,-0.0000000382, 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THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES. Job cpu time: 0 days 0 hours 23 minutes 2.6 seconds. Elapsed time: 0 days 0 hours 23 minutes 7.3 seconds. File lengths (MBytes): RWF= 138 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Tue May 12 08:14:21 2026.