Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33032/Gau-1407434.inp" -scrdir="/scratch/webmo-1704971/33032/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1407435. 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 10-Mar-2023 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connecti vity ---------------------------------------------------------------------- 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=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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; -------------------- C6H7ON 4-aminophenol -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N C 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 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 O 5 B9 4 A8 3 D7 0 H 10 B10 5 A9 4 D8 0 H 4 B11 3 A10 2 D9 0 H 3 B12 2 A11 7 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.37768 B2 1.34336 B3 1.34176 B4 1.34426 B5 1.34427 B6 1.34177 B7 1.10389 B8 1.1036 B9 1.36022 B10 0.97119 B11 1.10361 B12 1.10393 B13 1.01945 B14 1.01951 A1 120.93977 A2 120.78128 A3 121.3798 A4 117.52282 A5 121.3609 A6 119.43189 A7 119.18859 A8 120.98601 A9 107.63552 A10 119.37389 A11 119.77126 A12 114.5414 A13 114.56693 D1 -179.80035 D2 0.10619 D3 0.02055 D4 -0.03281 D5 179.89796 D6 179.89188 D7 179.93305 D8 0.07042 D9 -179.96798 D10 179.80521 D11 156.1009 D12 24.67411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3777 estimate D2E/DX2 ! ! R2 R(1,14) 1.0195 estimate D2E/DX2 ! ! R3 R(1,15) 1.0195 estimate D2E/DX2 ! ! R4 R(2,3) 1.3434 estimate D2E/DX2 ! ! R5 R(2,7) 1.3434 estimate D2E/DX2 ! ! R6 R(3,4) 1.3418 estimate D2E/DX2 ! ! R7 R(3,13) 1.1039 estimate D2E/DX2 ! ! R8 R(4,5) 1.3443 estimate D2E/DX2 ! ! R9 R(4,12) 1.1036 estimate D2E/DX2 ! ! R10 R(5,6) 1.3443 estimate D2E/DX2 ! ! R11 R(5,10) 1.3602 estimate D2E/DX2 ! ! R12 R(6,7) 1.3418 estimate D2E/DX2 ! ! R13 R(6,9) 1.1036 estimate D2E/DX2 ! ! R14 R(7,8) 1.1039 estimate D2E/DX2 ! ! R15 R(10,11) 0.9712 estimate D2E/DX2 ! ! A1 A(2,1,14) 114.5414 estimate D2E/DX2 ! ! A2 A(2,1,15) 114.5669 estimate D2E/DX2 ! ! A3 A(14,1,15) 112.0069 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.9398 estimate D2E/DX2 ! ! A5 A(1,2,7) 120.902 estimate D2E/DX2 ! ! A6 A(3,2,7) 118.1569 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.7813 estimate D2E/DX2 ! ! A8 A(2,3,13) 119.7713 estimate D2E/DX2 ! ! A9 A(4,3,13) 119.4475 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.3798 estimate D2E/DX2 ! ! A11 A(3,4,12) 119.3739 estimate D2E/DX2 ! ! A12 A(5,4,12) 119.2463 estimate D2E/DX2 ! ! A13 A(4,5,6) 117.5228 estimate D2E/DX2 ! ! A14 A(4,5,10) 120.986 estimate D2E/DX2 ! ! A15 A(6,5,10) 121.4911 estimate D2E/DX2 ! ! A16 A(5,6,7) 121.3609 estimate D2E/DX2 ! ! A17 A(5,6,9) 119.1886 estimate D2E/DX2 ! ! A18 A(7,6,9) 119.4505 estimate D2E/DX2 ! ! A19 A(2,7,6) 120.798 estimate D2E/DX2 ! ! A20 A(2,7,8) 119.7701 estimate D2E/DX2 ! ! A21 A(6,7,8) 119.4319 estimate D2E/DX2 ! ! A22 A(5,10,11) 107.6355 estimate D2E/DX2 ! ! D1 D(14,1,2,3) 156.1009 estimate D2E/DX2 ! ! D2 D(14,1,2,7) -23.4725 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 24.6741 estimate D2E/DX2 ! ! D4 D(15,1,2,7) -154.8993 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -179.8003 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 0.2204 estimate D2E/DX2 ! ! D7 D(7,2,3,4) -0.2155 estimate D2E/DX2 ! ! D8 D(7,2,3,13) 179.8052 estimate D2E/DX2 ! ! D9 D(1,2,7,6) 179.7884 estimate D2E/DX2 ! ! D10 D(1,2,7,8) -0.1909 estimate D2E/DX2 ! ! D11 D(3,2,7,6) 0.2034 estimate D2E/DX2 ! ! D12 D(3,2,7,8) -179.7759 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.1062 estimate D2E/DX2 ! ! D14 D(2,3,4,12) -179.968 estimate D2E/DX2 ! ! D15 D(13,3,4,5) -179.9145 estimate D2E/DX2 ! ! D16 D(13,3,4,12) 0.0113 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0205 estimate D2E/DX2 ! ! D18 D(3,4,5,10) 179.933 estimate D2E/DX2 ! ! D19 D(12,4,5,6) -179.9054 estimate D2E/DX2 ! ! D20 D(12,4,5,10) 0.0071 estimate D2E/DX2 ! ! D21 D(4,5,6,7) -0.0328 estimate D2E/DX2 ! ! D22 D(4,5,6,9) 179.8919 estimate D2E/DX2 ! ! D23 D(10,5,6,7) -179.9448 estimate D2E/DX2 ! ! D24 D(10,5,6,9) -0.0201 estimate D2E/DX2 ! ! D25 D(4,5,10,11) 0.0704 estimate D2E/DX2 ! ! D26 D(6,5,10,11) 179.9794 estimate D2E/DX2 ! ! D27 D(5,6,7,2) -0.0814 estimate D2E/DX2 ! ! D28 D(5,6,7,8) 179.898 estimate D2E/DX2 ! ! D29 D(9,6,7,2) 179.9941 estimate D2E/DX2 ! ! D30 D(9,6,7,8) -0.0265 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= 77 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.377684 3 6 0 1.152209 0.000000 2.068354 4 6 0 1.148501 -0.004017 3.410107 5 6 0 -0.001064 -0.010286 4.106886 6 6 0 -1.150219 -0.012821 3.409389 7 6 0 -1.152683 -0.008583 2.067625 8 1 0 -2.115079 -0.012556 1.526940 9 1 0 -2.110196 -0.019774 3.953740 10 8 0 0.004530 -0.015687 5.467084 11 1 0 0.931267 -0.012889 5.757520 12 1 0 2.108722 -0.003385 3.954093 13 1 0 2.115015 0.003686 1.528300 14 1 0 -0.847845 -0.375697 -0.423430 15 1 0 0.842559 -0.387073 -0.423866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.377684 0.000000 3 C 2.367630 1.343358 0.000000 4 C 3.598319 2.334483 1.341764 0.000000 5 C 4.106899 2.729222 2.342170 1.344262 0.000000 6 C 3.598208 2.334736 2.664529 2.298737 1.344271 7 C 2.367240 1.343418 2.304908 2.664156 2.341968 8 H 2.608690 2.120376 3.311866 3.767937 3.335444 9 H 4.481671 3.330072 3.768071 3.303769 2.114706 10 O 5.467109 4.089433 3.587308 2.353712 1.360220 11 H 5.832363 4.477765 3.695798 2.357460 1.895742 12 H 4.481247 3.329355 2.114460 1.103606 2.115323 13 H 2.609407 2.120374 1.103933 2.115515 3.335730 14 H 1.019452 2.025833 3.217196 4.338150 4.623238 15 H 1.019507 2.026158 2.541037 3.865188 4.624001 6 7 8 9 10 6 C 0.000000 7 C 1.341773 0.000000 8 H 2.115318 1.103885 0.000000 9 H 1.103595 2.115274 2.426815 0.000000 10 O 2.359568 3.591032 4.474091 2.600441 0.000000 11 H 3.137881 4.237710 5.213255 3.536123 0.971185 12 H 3.304162 3.767698 4.871514 4.218950 2.591702 13 H 3.768358 3.311929 4.230126 4.871932 4.468618 14 H 3.861815 2.536347 2.354081 4.569445 5.962743 15 H 4.336482 3.214308 3.562799 5.293119 5.961839 11 12 13 14 15 11 H 0.000000 12 H 2.153797 0.000000 13 H 4.391792 2.425811 0.000000 14 H 6.442127 5.295527 3.568153 0.000000 15 H 6.193336 4.573501 2.362793 1.690442 0.000000 Stoichiometry C6H7NO Framework group C1[X(C6H7NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.727753 -0.046308 -0.048261 2 6 0 -1.350504 -0.014762 -0.033906 3 6 0 -0.633706 -1.150850 -0.023207 4 6 0 0.707496 -1.116409 -0.005221 5 6 0 1.377702 0.048822 0.004814 6 6 0 0.654121 1.181707 -0.003412 7 6 0 -0.687230 1.153436 -0.021638 8 1 0 -1.249793 2.103207 -0.026225 9 1 0 1.176275 2.153913 0.006295 10 8 0 2.737541 0.074390 0.024404 11 1 0 3.049105 -0.845458 0.027450 12 1 0 1.273273 -2.063921 0.002734 13 1 0 -1.151534 -2.125776 -0.029594 14 1 0 -3.174376 0.792668 0.320425 15 1 0 -3.136277 -0.897264 0.336933 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0086220 1.5504933 1.2341123 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 274 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 392 primitive gaussians, 274 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 353.6901361145 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.8300 1.100 -2.727753 -0.046308 -0.048261 2 C 2 1.9255 1.100 -1.350504 -0.014762 -0.033906 3 C 3 1.9255 1.100 -0.633706 -1.150850 -0.023207 4 C 4 1.9255 1.100 0.707496 -1.116409 -0.005221 5 C 5 1.9255 1.100 1.377702 0.048822 0.004814 6 C 6 1.9255 1.100 0.654121 1.181707 -0.003412 7 C 7 1.9255 1.100 -0.687230 1.153436 -0.021638 8 H 8 1.4430 1.100 -1.249793 2.103207 -0.026225 9 H 9 1.4430 1.100 1.176275 2.153913 0.006295 10 O 10 1.7500 1.100 2.737541 0.074390 0.024404 11 H 11 1.4430 1.100 3.049105 -0.845458 0.027450 12 H 12 1.4430 1.100 1.273273 -2.063921 0.002734 13 H 13 1.4430 1.100 -1.151534 -2.125776 -0.029594 14 H 14 1.4430 1.100 -3.174376 0.792668 0.320425 15 H 15 1.4430 1.100 -3.136277 -0.897264 0.336933 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 1.71D-06 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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. Inv3: Mode=1 IEnd= 4846323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 912 32. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 902 52. Error on total polarization charges = 0.01486 SCF Done: E(RB3LYP) = -362.933339590 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0019 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15316 -14.31331 -10.21517 -10.19405 -10.16381 Alpha occ. eigenvalues -- -10.16270 -10.16062 -10.16055 -1.06676 -0.93099 Alpha occ. eigenvalues -- -0.86160 -0.76494 -0.73584 -0.63912 -0.61129 Alpha occ. eigenvalues -- -0.55781 -0.53002 -0.50967 -0.45596 -0.43945 Alpha occ. eigenvalues -- -0.43003 -0.42698 -0.41176 -0.38484 -0.37799 Alpha occ. eigenvalues -- -0.34216 -0.30026 -0.26867 -0.20233 Alpha virt. eigenvalues -- -0.01131 0.00279 0.00946 0.01694 0.02421 Alpha virt. eigenvalues -- 0.03200 0.04915 0.06320 0.06385 0.07620 Alpha virt. eigenvalues -- 0.08234 0.08342 0.09258 0.11744 0.12453 Alpha virt. eigenvalues -- 0.12830 0.13030 0.13636 0.13784 0.15357 Alpha virt. eigenvalues -- 0.15651 0.16005 0.17565 0.18337 0.18772 Alpha virt. eigenvalues -- 0.19471 0.20107 0.20493 0.20746 0.20847 Alpha virt. eigenvalues -- 0.21443 0.22058 0.22423 0.24712 0.25424 Alpha virt. eigenvalues -- 0.26525 0.26897 0.27041 0.27408 0.28824 Alpha virt. eigenvalues -- 0.30531 0.30829 0.33811 0.35282 0.37068 Alpha virt. eigenvalues -- 0.37612 0.37874 0.42203 0.47995 0.48810 Alpha virt. eigenvalues -- 0.49355 0.51272 0.51859 0.52190 0.52504 Alpha virt. eigenvalues -- 0.54053 0.54573 0.55911 0.56887 0.57670 Alpha virt. eigenvalues -- 0.59097 0.60242 0.62958 0.64191 0.64367 Alpha virt. eigenvalues -- 0.65161 0.66859 0.68403 0.68878 0.69890 Alpha virt. eigenvalues -- 0.71045 0.74319 0.75234 0.76575 0.78545 Alpha virt. eigenvalues -- 0.78708 0.80020 0.81923 0.82797 0.83032 Alpha virt. eigenvalues -- 0.83575 0.86675 0.86762 0.87260 0.87882 Alpha virt. eigenvalues -- 0.88995 0.89425 0.90970 0.97722 1.01347 Alpha virt. eigenvalues -- 1.03722 1.07422 1.09263 1.11083 1.14495 Alpha virt. eigenvalues -- 1.15090 1.16314 1.16359 1.17091 1.25955 Alpha virt. eigenvalues -- 1.26595 1.30065 1.32301 1.32874 1.34570 Alpha virt. eigenvalues -- 1.34674 1.35425 1.38178 1.39911 1.44275 Alpha virt. eigenvalues -- 1.45846 1.48725 1.49971 1.51009 1.54919 Alpha virt. eigenvalues -- 1.57851 1.62420 1.63613 1.66970 1.70497 Alpha virt. eigenvalues -- 1.71517 1.73414 1.76001 1.78525 1.79451 Alpha virt. eigenvalues -- 1.82336 1.84235 1.89356 1.95596 1.97335 Alpha virt. eigenvalues -- 2.00511 2.01041 2.04274 2.10935 2.15318 Alpha virt. eigenvalues -- 2.19153 2.24094 2.29232 2.31010 2.38286 Alpha virt. eigenvalues -- 2.39356 2.50950 2.54888 2.58606 2.59969 Alpha virt. eigenvalues -- 2.60583 2.65478 2.68404 2.71904 2.74910 Alpha virt. eigenvalues -- 2.75792 2.78602 2.80214 2.81223 2.84181 Alpha virt. eigenvalues -- 2.86537 2.88734 2.90325 2.93517 2.98340 Alpha virt. eigenvalues -- 3.01998 3.04092 3.10305 3.10538 3.12771 Alpha virt. eigenvalues -- 3.16771 3.18411 3.21540 3.26836 3.29846 Alpha virt. eigenvalues -- 3.32049 3.32340 3.32980 3.34322 3.38103 Alpha virt. eigenvalues -- 3.43901 3.44092 3.50571 3.53489 3.54419 Alpha virt. eigenvalues -- 3.61392 3.61970 3.63104 3.65936 3.66981 Alpha virt. eigenvalues -- 3.69600 3.70580 3.73993 3.79082 3.81228 Alpha virt. eigenvalues -- 3.84978 3.86888 3.87548 3.94016 3.98983 Alpha virt. eigenvalues -- 4.00269 4.02224 4.03008 4.03271 4.12999 Alpha virt. eigenvalues -- 4.40075 4.59478 4.63239 4.82616 4.88974 Alpha virt. eigenvalues -- 4.92434 5.01196 5.01562 5.04502 5.10316 Alpha virt. eigenvalues -- 5.13472 5.36694 5.44848 5.47069 5.62037 Alpha virt. eigenvalues -- 5.98785 6.84922 6.96205 7.03139 7.31239 Alpha virt. eigenvalues -- 7.34914 23.57999 24.16375 24.16745 24.19275 Alpha virt. eigenvalues -- 24.23696 24.31094 35.73213 50.00312 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.801142 0.209892 -0.156970 0.079134 -0.013992 0.084449 2 C 0.209892 5.501927 0.081386 0.166963 -0.486469 0.293443 3 C -0.156970 0.081386 6.008457 -0.141808 0.280049 -0.518738 4 C 0.079134 0.166963 -0.141808 5.840937 0.218060 0.077612 5 C -0.013992 -0.486469 0.280049 0.218060 5.673479 -0.268051 6 C 0.084449 0.293443 -0.518738 0.077612 -0.268051 6.075074 7 C -0.137471 0.014831 0.332917 -0.518356 0.297805 -0.000135 8 H -0.004708 -0.144595 0.008359 -0.016287 0.035853 -0.051453 9 H -0.001021 0.048724 -0.019251 0.030783 -0.122742 0.492995 10 O 0.000415 -0.009728 0.045364 -0.096969 0.440447 -0.329723 11 H -0.000061 0.004881 -0.024045 -0.069643 -0.019577 0.097076 12 H -0.001003 0.045151 -0.062126 0.506217 -0.147875 0.015477 13 H -0.004796 -0.149836 0.500910 -0.036173 0.039842 -0.019509 14 H 0.365043 -0.036708 0.043916 -0.005252 0.002717 -0.003871 15 H 0.366131 -0.035771 -0.025427 -0.002802 0.002751 -0.004575 7 8 9 10 11 12 1 N -0.137471 -0.004708 -0.001021 0.000415 -0.000061 -0.001003 2 C 0.014831 -0.144595 0.048724 -0.009728 0.004881 0.045151 3 C 0.332917 0.008359 -0.019251 0.045364 -0.024045 -0.062126 4 C -0.518356 -0.016287 0.030783 -0.096969 -0.069643 0.506217 5 C 0.297805 0.035853 -0.122742 0.440447 -0.019577 -0.147875 6 C -0.000135 -0.051453 0.492995 -0.329723 0.097076 0.015477 7 C 5.893305 0.510504 -0.089695 -0.015048 0.002041 -0.017009 8 H 0.510504 0.572429 -0.008534 -0.000569 0.000044 0.000096 9 H -0.089695 -0.008534 0.572039 0.000790 -0.000251 -0.000415 10 O -0.015048 -0.000569 0.000790 8.223126 0.275233 -0.009879 11 H 0.002041 0.000044 -0.000251 0.275233 0.418549 0.011134 12 H -0.017009 0.000096 -0.000415 -0.009879 0.011134 0.579977 13 H 0.007074 -0.000429 0.000107 -0.000625 -0.000126 -0.008361 14 H -0.023745 0.005698 -0.000046 -0.000020 0.000000 0.000033 15 H 0.042852 -0.000008 0.000031 -0.000019 0.000001 -0.000040 13 14 15 1 N -0.004796 0.365043 0.366131 2 C -0.149836 -0.036708 -0.035771 3 C 0.500910 0.043916 -0.025427 4 C -0.036173 -0.005252 -0.002802 5 C 0.039842 0.002717 0.002751 6 C -0.019509 -0.003871 -0.004575 7 C 0.007074 -0.023745 0.042852 8 H -0.000429 0.005698 -0.000008 9 H 0.000107 -0.000046 0.000031 10 O -0.000625 -0.000020 -0.000019 11 H -0.000126 0.000000 0.000001 12 H -0.008361 0.000033 -0.000040 13 H 0.573205 -0.000003 0.005552 14 H -0.000003 0.435337 -0.030202 15 H 0.005552 -0.030202 0.434532 Mulliken charges: 1 1 N -0.586187 2 C 0.495909 3 C -0.352993 4 C -0.032416 5 C 0.067703 6 C 0.059928 7 C -0.299871 8 H 0.093600 9 H 0.096485 10 O -0.522794 11 H 0.304744 12 H 0.088620 13 H 0.093171 14 H 0.247105 15 H 0.246995 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.092086 2 C 0.495909 3 C -0.259822 4 C 0.056204 5 C 0.067703 6 C 0.156413 7 C -0.206270 10 O -0.218050 Electronic spatial extent (au): = 929.2486 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6395 Y= -1.7811 Z= 1.3474 Tot= 2.7704 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2106 YY= -39.7873 ZZ= -51.6608 XY= -5.8435 XZ= -4.5040 YZ= -0.1569 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3423 YY= 4.7656 ZZ= -7.1079 XY= -5.8435 XZ= -4.5040 YZ= -0.1569 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.0105 YYY= -2.4419 ZZZ= 1.6141 XYY= -0.0542 XXY= -18.7811 XXZ= 15.3890 XZZ= 3.4158 YZZ= -0.4286 YYZ= 1.2024 XYZ= 0.1757 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -782.6236 YYYY= -269.6039 ZZZZ= -60.3358 XXXY= -63.0193 XXXZ= -52.0785 YYYX= -5.8855 YYYZ= -0.2461 ZZZX= -4.5549 ZZZY= -0.1586 XXYY= -149.1293 XXZZ= -166.3880 YYZZ= -66.0630 XXYZ= -1.6091 YYXZ= -3.4454 ZZXY= -1.1754 N-N= 3.536901361145D+02 E-N=-1.554661176322D+03 KE= 3.622583161573D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 7 0.000133233 -0.000931499 -0.030493188 2 6 -0.000198799 -0.005838086 -0.039699593 3 6 0.058365338 0.001678869 -0.024155622 4 6 0.056495155 0.000813637 0.028878565 5 6 0.005855619 -0.000032769 0.027090093 6 6 -0.060209244 0.000362819 0.038734791 7 6 -0.056305662 0.001285521 -0.023641560 8 1 0.009778213 -0.000338794 0.005702885 9 1 0.009700329 -0.000025616 -0.004862611 10 8 0.001257102 -0.000076529 0.017746850 11 1 -0.006843800 -0.000053701 0.001660301 12 1 -0.008298006 -0.000099744 -0.005216581 13 1 -0.009763526 -0.000423478 0.005440545 14 1 0.007925240 0.001718467 0.001407081 15 1 -0.007891193 0.001960903 0.001408044 ------------------------------------------------------------------- Cartesian Forces: Max 0.060209244 RMS 0.021681508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060410122 RMS 0.017393382 Search for a local minimum. Step number 1 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01987 0.02218 0.02566 0.02714 0.02829 Eigenvalues --- 0.02840 0.02840 0.02845 0.02846 0.02850 Eigenvalues --- 0.02851 0.04639 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22964 0.24000 0.24999 0.25000 0.33251 Eigenvalues --- 0.33256 0.33286 0.33288 0.44417 0.44426 Eigenvalues --- 0.49528 0.49870 0.50471 0.52903 0.53135 Eigenvalues --- 0.56327 0.56357 0.56550 0.56810 RFO step: Lambda=-3.54632209D-02 EMin= 1.98697399D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05923756 RMS(Int)= 0.00058120 Iteration 2 RMS(Cart)= 0.00072202 RMS(Int)= 0.00004601 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00004601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60345 0.02768 0.00000 0.05215 0.05215 2.65560 R2 1.92648 -0.00781 0.00000 -0.01629 -0.01629 1.91020 R3 1.92659 -0.00785 0.00000 -0.01636 -0.01636 1.91023 R4 2.53858 0.05980 0.00000 0.10029 0.10035 2.63893 R5 2.53869 0.06041 0.00000 0.10120 0.10125 2.63994 R6 2.53557 0.05178 0.00000 0.08590 0.08591 2.62148 R7 2.08613 -0.01118 0.00000 -0.03038 -0.03038 2.05575 R8 2.54029 0.05468 0.00000 0.09092 0.09087 2.63116 R9 2.08551 -0.00979 0.00000 -0.02658 -0.02658 2.05893 R10 2.54030 0.04985 0.00000 0.08272 0.08266 2.62297 R11 2.57044 0.01939 0.00000 0.03434 0.03434 2.60479 R12 2.53558 0.05224 0.00000 0.08644 0.08643 2.62201 R13 2.08549 -0.01084 0.00000 -0.02942 -0.02942 2.05607 R14 2.08604 -0.01132 0.00000 -0.03075 -0.03075 2.05529 R15 1.83527 -0.00604 0.00000 -0.01065 -0.01065 1.82462 A1 1.99912 0.00185 0.00000 0.00822 0.00822 2.00734 A2 1.99957 0.00188 0.00000 0.00838 0.00838 2.00795 A3 1.95489 -0.00302 0.00000 -0.01729 -0.01728 1.93761 A4 2.11080 0.00170 0.00000 0.00475 0.00458 2.11538 A5 2.11014 0.00222 0.00000 0.00658 0.00642 2.11656 A6 2.06223 -0.00391 0.00000 -0.01116 -0.01113 2.05110 A7 2.10803 0.00083 0.00000 0.00507 0.00516 2.11319 A8 2.09040 -0.00044 0.00000 -0.00268 -0.00272 2.08768 A9 2.08475 -0.00039 0.00000 -0.00239 -0.00244 2.08232 A10 2.11848 -0.00193 0.00000 -0.00836 -0.00838 2.11009 A11 2.08347 0.00050 0.00000 0.00181 0.00182 2.08529 A12 2.08124 0.00143 0.00000 0.00655 0.00656 2.08780 A13 2.05116 0.00530 0.00000 0.01626 0.01617 2.06733 A14 2.11160 0.00798 0.00000 0.02911 0.02916 2.14076 A15 2.12042 -0.01328 0.00000 -0.04537 -0.04532 2.07510 A16 2.11815 -0.00281 0.00000 -0.01264 -0.01269 2.10546 A17 2.08023 0.00083 0.00000 0.00338 0.00341 2.08364 A18 2.08480 0.00198 0.00000 0.00926 0.00928 2.09409 A19 2.10832 0.00251 0.00000 0.01083 0.01089 2.11921 A20 2.09038 -0.00107 0.00000 -0.00445 -0.00448 2.08590 A21 2.08448 -0.00144 0.00000 -0.00638 -0.00641 2.07807 A22 1.87859 0.00667 0.00000 0.03412 0.03412 1.91272 D1 2.72447 0.00038 0.00000 0.00767 0.00774 2.73222 D2 -0.40967 -0.00123 0.00000 -0.01878 -0.01886 -0.42853 D3 0.43064 0.00111 0.00000 0.01669 0.01677 0.44741 D4 -2.70350 -0.00049 0.00000 -0.00976 -0.00984 -2.71334 D5 -3.13811 -0.00134 0.00000 -0.02157 -0.02152 3.12356 D6 0.00385 -0.00129 0.00000 -0.02079 -0.02074 -0.01689 D7 -0.00376 0.00024 0.00000 0.00424 0.00419 0.00043 D8 3.13819 0.00030 0.00000 0.00503 0.00498 -3.14002 D9 3.13790 0.00136 0.00000 0.02180 0.02177 -3.12352 D10 -0.00333 0.00128 0.00000 0.02067 0.02064 0.01731 D11 0.00355 -0.00023 0.00000 -0.00399 -0.00395 -0.00040 D12 -3.13768 -0.00030 0.00000 -0.00512 -0.00508 3.14042 D13 0.00185 -0.00008 0.00000 -0.00153 -0.00153 0.00032 D14 -3.14103 -0.00010 0.00000 -0.00174 -0.00174 3.14041 D15 -3.14010 -0.00014 0.00000 -0.00231 -0.00232 3.14077 D16 0.00020 -0.00016 0.00000 -0.00252 -0.00252 -0.00232 D17 0.00036 -0.00008 0.00000 -0.00144 -0.00145 -0.00109 D18 3.14042 -0.00004 0.00000 -0.00052 -0.00050 3.13992 D19 -3.13994 -0.00006 0.00000 -0.00123 -0.00124 -3.14118 D20 0.00012 -0.00002 0.00000 -0.00031 -0.00029 -0.00017 D21 -0.00057 0.00010 0.00000 0.00168 0.00168 0.00111 D22 3.13971 0.00007 0.00000 0.00122 0.00122 3.14093 D23 -3.14063 0.00004 0.00000 0.00069 0.00071 -3.13992 D24 -0.00035 0.00001 0.00000 0.00023 0.00024 -0.00011 D25 0.00123 -0.00005 0.00000 -0.00079 -0.00079 0.00044 D26 3.14123 0.00001 0.00000 0.00022 0.00022 3.14145 D27 -0.00142 0.00005 0.00000 0.00104 0.00105 -0.00037 D28 3.13981 0.00013 0.00000 0.00217 0.00217 -3.14120 D29 3.14149 0.00008 0.00000 0.00151 0.00152 -3.14018 D30 -0.00046 0.00016 0.00000 0.00264 0.00264 0.00218 Item Value Threshold Converged? Maximum Force 0.060410 0.000450 NO RMS Force 0.017393 0.000300 NO Maximum Displacement 0.225590 0.001800 NO RMS Displacement 0.059077 0.001200 NO Predicted change in Energy=-1.891053D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.007435 0.002603 -0.076776 2 6 0 0.001901 -0.015109 1.328362 3 6 0 1.201030 -0.008463 2.044006 4 6 0 1.207021 -0.004560 3.431213 5 6 0 0.015397 -0.007542 4.151394 6 6 0 -1.181731 -0.013197 3.448941 7 6 0 -1.187294 -0.017132 2.061448 8 1 0 -2.140053 -0.021165 1.536914 9 1 0 -2.121960 -0.016221 3.996449 10 8 0 -0.020913 -0.005779 5.529307 11 1 0 0.879891 -0.001900 5.876897 12 1 0 2.157813 -0.000507 3.963257 13 1 0 2.147322 -0.005215 1.507394 14 1 0 -0.845744 -0.367654 -0.503311 15 1 0 0.820473 -0.377242 -0.515066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.405281 0.000000 3 C 2.440948 1.396460 0.000000 4 C 3.712269 2.423717 1.387225 0.000000 5 C 4.228244 2.823074 2.418018 1.392350 0.000000 6 C 3.716168 2.428547 2.766119 2.388834 1.388015 7 C 2.442225 1.396999 2.388404 2.758470 2.411313 8 H 2.674438 2.152091 3.379370 3.845979 3.388459 9 H 4.589415 3.410201 3.854135 3.376647 2.142983 10 O 5.606106 4.201018 3.693302 2.431013 1.378393 11 H 6.019435 4.632517 3.846326 2.467467 1.929960 12 H 4.583687 3.404533 2.144533 1.089538 2.150673 13 H 2.674441 2.152901 1.087857 2.141319 3.396446 14 H 1.010834 2.048858 3.287420 4.452658 4.747370 15 H 1.010848 2.049251 2.613365 3.982641 4.749808 6 7 8 9 10 6 C 0.000000 7 C 1.387509 0.000000 8 H 2.138760 1.087613 0.000000 9 H 1.088028 2.148913 2.459607 0.000000 10 O 2.382326 3.658773 4.519978 2.600800 0.000000 11 H 3.185182 4.339486 5.287333 3.542231 0.965548 12 H 3.378940 3.847973 4.935507 4.279930 2.683168 13 H 3.853864 3.380353 4.287507 4.941891 4.569139 14 H 3.982314 2.611037 2.440862 4.690424 6.099491 15 H 4.455862 3.286219 3.619686 5.398335 6.113949 11 12 13 14 15 11 H 0.000000 12 H 2.301109 0.000000 13 H 4.549610 2.455891 0.000000 14 H 6.619566 5.395034 3.623913 0.000000 15 H 6.403250 4.688901 2.447300 1.666286 0.000000 Stoichiometry C6H7NO Framework group C1[X(C6H7NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.806492 -0.023629 -0.057878 2 6 0 -1.401724 -0.008625 -0.022984 3 6 0 -0.665483 -1.195222 -0.016901 4 6 0 0.721564 -1.177251 -0.003851 5 6 0 1.421001 0.026645 0.003955 6 6 0 0.697994 1.211466 -0.002952 7 6 0 -0.689332 1.193062 -0.015973 8 1 0 -1.230227 2.136622 -0.021516 9 1 0 1.229131 2.161021 0.003624 10 8 0 2.798001 0.086757 0.018890 11 1 0 3.161093 -0.807913 0.022254 12 1 0 1.269934 -2.118714 0.001757 13 1 0 -1.185619 -2.150652 -0.023548 14 1 0 -3.251927 0.808334 0.304352 15 1 0 -3.235067 -0.857800 0.319344 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6546293 1.4691620 1.1675181 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 274 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 392 primitive gaussians, 274 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6309155303 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.8300 1.100 -2.806492 -0.023629 -0.057878 2 C 2 1.9255 1.100 -1.401724 -0.008625 -0.022984 3 C 3 1.9255 1.100 -0.665483 -1.195222 -0.016901 4 C 4 1.9255 1.100 0.721564 -1.177251 -0.003851 5 C 5 1.9255 1.100 1.421001 0.026645 0.003955 6 C 6 1.9255 1.100 0.697994 1.211466 -0.002952 7 C 7 1.9255 1.100 -0.689332 1.193062 -0.015973 8 H 8 1.4430 1.100 -1.230227 2.136622 -0.021516 9 H 9 1.4430 1.100 1.229131 2.161021 0.003624 10 O 10 1.7500 1.100 2.798001 0.086757 0.018890 11 H 11 1.4430 1.100 3.161093 -0.807913 0.022254 12 H 12 1.4430 1.100 1.269934 -2.118714 0.001757 13 H 13 1.4430 1.100 -1.185619 -2.150652 -0.023548 14 H 14 1.4430 1.100 -3.251927 0.808334 0.304352 15 H 15 1.4430 1.100 -3.235067 -0.857800 0.319344 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 2.32D-06 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33032/Gau-1407435.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 0.000235 0.000004 0.002793 Ang= 0.32 deg. 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. Inv3: Mode=1 IEnd= 4953675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 576 90. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 562. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1152 427. Error on total polarization charges = 0.01506 SCF Done: E(RB3LYP) = -362.951215256 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 7 -0.000142308 0.003707760 0.000456840 2 6 0.000040037 -0.004252302 -0.001994765 3 6 0.003934350 0.000751558 -0.003530014 4 6 0.004815086 0.000418135 0.005753768 5 6 0.003941613 0.000065176 -0.002299769 6 6 -0.006395986 0.000406098 0.004895455 7 6 -0.004607057 0.000751967 -0.003121459 8 1 0.001675641 -0.000294111 0.000925914 9 1 0.002320045 -0.000040303 -0.001427411 10 8 -0.001282697 -0.000010652 -0.000609929 11 1 -0.000315872 -0.000009257 -0.000290153 12 1 -0.002244734 -0.000053858 -0.001607033 13 1 -0.001770378 -0.000304295 0.001222381 14 1 0.000203523 -0.000609748 0.000785612 15 1 -0.000171264 -0.000526168 0.000840564 ------------------------------------------------------------------- Cartesian Forces: Max 0.006395986 RMS 0.002432080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003591011 RMS 0.001264424 Search for a local minimum. Step number 2 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.79D-02 DEPred=-1.89D-02 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 5.0454D-01 7.7369D-01 Trust test= 9.45D-01 RLast= 2.58D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01987 0.02218 0.02564 0.02716 0.02829 Eigenvalues --- 0.02840 0.02840 0.02845 0.02846 0.02850 Eigenvalues --- 0.02851 0.04600 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16085 0.22005 Eigenvalues --- 0.22932 0.23872 0.24956 0.24996 0.32930 Eigenvalues --- 0.33254 0.33275 0.33287 0.44420 0.44437 Eigenvalues --- 0.49824 0.50271 0.50761 0.52979 0.53139 Eigenvalues --- 0.56133 0.56540 0.56675 0.58370 RFO step: Lambda=-4.71125157D-04 EMin= 1.98697270D-02 Quartic linear search produced a step of 0.05434. Iteration 1 RMS(Cart)= 0.01009618 RMS(Int)= 0.00013278 Iteration 2 RMS(Cart)= 0.00013223 RMS(Int)= 0.00007724 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65560 -0.00205 0.00283 -0.00659 -0.00376 2.65184 R2 1.91020 -0.00028 -0.00088 0.00002 -0.00086 1.90934 R3 1.91023 -0.00030 -0.00089 -0.00002 -0.00091 1.90932 R4 2.63893 0.00268 0.00545 0.00071 0.00619 2.64512 R5 2.63994 0.00236 0.00550 0.00010 0.00563 2.64557 R6 2.62148 0.00250 0.00467 0.00091 0.00557 2.62705 R7 2.05575 -0.00214 -0.00165 -0.00553 -0.00718 2.04857 R8 2.63116 0.00063 0.00494 -0.00282 0.00209 2.63325 R9 2.05893 -0.00274 -0.00144 -0.00758 -0.00902 2.04991 R10 2.62297 0.00272 0.00449 0.00147 0.00594 2.62891 R11 2.60479 -0.00086 0.00187 -0.00318 -0.00132 2.60347 R12 2.62201 0.00192 0.00470 -0.00016 0.00454 2.62655 R13 2.05607 -0.00272 -0.00160 -0.00739 -0.00899 2.04708 R14 2.05529 -0.00191 -0.00167 -0.00478 -0.00645 2.04884 R15 1.82462 -0.00041 -0.00058 -0.00034 -0.00092 1.82370 A1 2.00734 -0.00104 0.00045 -0.01241 -0.01216 1.99518 A2 2.00795 -0.00114 0.00046 -0.01306 -0.01280 1.99515 A3 1.93761 0.00056 -0.00094 -0.00346 -0.00470 1.93291 A4 2.11538 -0.00086 0.00025 -0.00435 -0.00434 2.11104 A5 2.11656 -0.00101 0.00035 -0.00508 -0.00497 2.11158 A6 2.05110 0.00186 -0.00060 0.00885 0.00813 2.05923 A7 2.11319 -0.00048 0.00028 -0.00188 -0.00154 2.11165 A8 2.08768 0.00044 -0.00015 0.00225 0.00208 2.08976 A9 2.08232 0.00004 -0.00013 -0.00038 -0.00054 2.08178 A10 2.11009 -0.00198 -0.00046 -0.00886 -0.00931 2.10078 A11 2.08529 0.00068 0.00010 0.00248 0.00258 2.08787 A12 2.08780 0.00130 0.00036 0.00638 0.00673 2.09453 A13 2.06733 0.00320 0.00088 0.01300 0.01386 2.08119 A14 2.14076 0.00039 0.00158 0.00039 0.00198 2.14275 A15 2.07510 -0.00359 -0.00246 -0.01339 -0.01585 2.05925 A16 2.10546 -0.00135 -0.00069 -0.00548 -0.00616 2.09929 A17 2.08364 0.00075 0.00019 0.00334 0.00352 2.08716 A18 2.09409 0.00060 0.00050 0.00215 0.00265 2.09673 A19 2.11921 -0.00126 0.00059 -0.00564 -0.00498 2.11423 A20 2.08590 0.00063 -0.00024 0.00277 0.00249 2.08839 A21 2.07807 0.00063 -0.00035 0.00287 0.00249 2.08056 A22 1.91272 -0.00028 0.00185 -0.00308 -0.00123 1.91149 D1 2.73222 -0.00029 0.00042 0.00046 0.00090 2.73311 D2 -0.42853 -0.00117 -0.00102 -0.03585 -0.03668 -0.46521 D3 0.44741 0.00109 0.00091 0.03171 0.03243 0.47985 D4 -2.71334 0.00022 -0.00053 -0.00459 -0.00514 -2.71848 D5 3.12356 -0.00082 -0.00117 -0.03172 -0.03293 3.09063 D6 -0.01689 -0.00078 -0.00113 -0.03029 -0.03146 -0.04835 D7 0.00043 0.00005 0.00023 0.00341 0.00368 0.00411 D8 -3.14002 0.00010 0.00027 0.00484 0.00515 -3.13487 D9 -3.12352 0.00083 0.00118 0.03203 0.03325 -3.09027 D10 0.01731 0.00077 0.00112 0.03025 0.03141 0.04872 D11 -0.00040 -0.00004 -0.00021 -0.00312 -0.00337 -0.00377 D12 3.14042 -0.00010 -0.00028 -0.00490 -0.00521 3.13521 D13 0.00032 -0.00003 -0.00008 -0.00156 -0.00165 -0.00133 D14 3.14041 -0.00003 -0.00009 -0.00139 -0.00149 3.13893 D15 3.14077 -0.00007 -0.00013 -0.00298 -0.00311 3.13766 D16 -0.00232 -0.00007 -0.00014 -0.00281 -0.00295 -0.00527 D17 -0.00109 -0.00001 -0.00008 -0.00072 -0.00081 -0.00189 D18 3.13992 -0.00001 -0.00003 -0.00022 -0.00024 3.13969 D19 -3.14118 -0.00001 -0.00007 -0.00089 -0.00096 3.14104 D20 -0.00017 -0.00001 -0.00002 -0.00038 -0.00040 -0.00056 D21 0.00111 0.00002 0.00009 0.00102 0.00112 0.00223 D22 3.14093 0.00001 0.00007 0.00080 0.00087 -3.14139 D23 -3.13992 0.00002 0.00004 0.00053 0.00057 -3.13935 D24 -0.00011 0.00000 0.00001 0.00031 0.00033 0.00022 D25 0.00044 -0.00001 -0.00004 -0.00058 -0.00063 -0.00018 D26 3.14145 -0.00000 0.00001 -0.00007 -0.00006 3.14140 D27 -0.00037 0.00001 0.00006 0.00095 0.00102 0.00064 D28 -3.14120 0.00006 0.00012 0.00272 0.00285 -3.13836 D29 -3.14018 0.00002 0.00008 0.00117 0.00127 -3.13891 D30 0.00218 0.00008 0.00014 0.00295 0.00309 0.00527 Item Value Threshold Converged? Maximum Force 0.003591 0.000450 NO RMS Force 0.001264 0.000300 NO Maximum Displacement 0.030884 0.001800 NO RMS Displacement 0.010140 0.001200 NO Predicted change in Energy=-2.579379D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.008759 0.018947 -0.072446 2 6 0 0.001751 -0.030964 1.329919 3 6 0 1.206909 -0.018566 2.041749 4 6 0 1.217048 -0.007265 3.431840 5 6 0 0.019934 -0.006492 4.145028 6 6 0 -1.185173 -0.014856 3.450068 7 6 0 -1.192639 -0.026554 2.060226 8 1 0 -2.141819 -0.029882 1.536267 9 1 0 -2.119101 -0.014107 3.998933 10 8 0 -0.027814 0.002253 5.521870 11 1 0 0.870051 0.007249 5.875638 12 1 0 2.163882 -0.000282 3.961149 13 1 0 2.148572 -0.015260 1.504683 14 1 0 -0.844942 -0.358329 -0.495916 15 1 0 0.817818 -0.364975 -0.508581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.403292 0.000000 3 C 2.439073 1.399736 0.000000 4 C 3.712588 2.428082 1.390174 0.000000 5 C 4.217648 2.815274 2.415128 1.393457 0.000000 6 C 3.713919 2.429831 2.775867 2.402303 1.391159 7 C 2.439657 1.399977 2.399633 2.772777 2.411874 8 H 2.672130 2.153479 3.386683 3.856902 3.388120 9 H 4.585930 3.409095 3.859136 3.384011 2.144031 10 O 5.594373 4.192187 3.692725 2.432693 1.377697 11 H 6.012666 4.628063 3.848747 2.468353 1.928186 12 H 4.581553 3.405749 2.144815 1.084763 2.151828 13 H 2.672561 2.153980 1.084057 2.140499 3.391548 14 H 1.010378 2.039051 3.281047 4.449979 4.733937 15 H 1.010366 2.039023 2.602993 3.976715 4.735105 6 7 8 9 10 6 C 0.000000 7 C 1.389912 0.000000 8 H 2.139633 1.084198 0.000000 9 H 1.083270 2.148738 2.462822 0.000000 10 O 2.373213 3.652483 4.511661 2.587100 0.000000 11 H 3.179281 4.337420 5.282318 3.529520 0.965059 12 H 3.387859 3.857516 4.941659 4.283172 2.690611 13 H 3.859842 3.387100 4.290532 4.943108 4.568889 14 H 3.975490 2.600928 2.433009 4.684617 6.083705 15 H 4.450333 3.279518 3.612913 5.391316 6.100516 11 12 13 14 15 11 H 0.000000 12 H 2.310698 0.000000 13 H 4.554160 2.456559 0.000000 14 H 6.608445 5.389494 3.616796 0.000000 15 H 6.395275 4.682241 2.438533 1.662821 0.000000 Stoichiometry C6H7NO Framework group C1[X(C6H7NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.800958 -0.020462 -0.075567 2 6 0 -1.399347 -0.007478 -0.008141 3 6 0 -0.667497 -1.200648 -0.007914 4 6 0 0.722604 -1.187675 -0.001847 5 6 0 1.415761 0.021141 0.002551 6 6 0 0.700828 1.214529 -0.001499 7 6 0 -0.688984 1.198888 -0.007157 8 1 0 -1.228639 2.139218 -0.013314 9 1 0 1.234070 2.157459 0.001693 10 8 0 2.791622 0.091779 0.010828 11 1 0 3.160291 -0.800082 0.013035 12 1 0 1.267614 -2.125581 0.000714 13 1 0 -1.188762 -2.151128 -0.014989 14 1 0 -3.242951 0.809645 0.293796 15 1 0 -3.228076 -0.853068 0.305453 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6089094 1.4745952 1.1689880 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 274 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 392 primitive gaussians, 274 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5656734864 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.8300 1.100 -2.800958 -0.020462 -0.075567 2 C 2 1.9255 1.100 -1.399347 -0.007478 -0.008141 3 C 3 1.9255 1.100 -0.667497 -1.200648 -0.007914 4 C 4 1.9255 1.100 0.722604 -1.187675 -0.001847 5 C 5 1.9255 1.100 1.415761 0.021141 0.002551 6 C 6 1.9255 1.100 0.700828 1.214529 -0.001499 7 C 7 1.9255 1.100 -0.688984 1.198888 -0.007157 8 H 8 1.4430 1.100 -1.228639 2.139218 -0.013314 9 H 9 1.4430 1.100 1.234070 2.157459 0.001693 10 O 10 1.7500 1.100 2.791622 0.091779 0.010828 11 H 11 1.4430 1.100 3.160291 -0.800082 0.013035 12 H 12 1.4430 1.100 1.267614 -2.125581 0.000714 13 H 13 1.4430 1.100 -1.188762 -2.151128 -0.014989 14 H 14 1.4430 1.100 -3.242951 0.809645 0.293796 15 H 15 1.4430 1.100 -3.228076 -0.853068 0.305453 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 2.38D-06 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33032/Gau-1407435.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000018 -0.000007 0.000211 Ang= 0.02 deg. 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. Inv3: Mode=1 IEnd= 4984563. Iteration 1 A*A^-1 deviation from unit magnitude is 2.44D-15 for 597. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 906 5. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 25. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 811 527. Error on total polarization charges = 0.01501 SCF Done: E(RB3LYP) = -362.951498403 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 7 -0.000041452 0.001818458 -0.000564681 2 6 0.000495356 -0.000293807 0.001666027 3 6 -0.001022365 0.000043124 -0.000718828 4 6 -0.000943579 0.000004413 0.001407866 5 6 0.001068224 0.000103272 -0.001527992 6 6 -0.000036825 -0.000028490 -0.000242175 7 6 0.000288925 0.000130065 0.000193875 8 1 -0.000108975 -0.000165600 -0.000273290 9 1 -0.000001789 -0.000025019 0.000322451 10 8 -0.000051155 0.000020783 0.000482871 11 1 0.000073379 0.000000924 0.000275049 12 1 0.000091794 -0.000026934 0.000082751 13 1 0.000172970 -0.000166534 -0.000250650 14 1 -0.000286630 -0.000744314 -0.000411303 15 1 0.000302122 -0.000670340 -0.000441971 ------------------------------------------------------------------- Cartesian Forces: Max 0.001818458 RMS 0.000615899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001432320 RMS 0.000339990 Search for a local minimum. Step number 3 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.83D-04 DEPred=-2.58D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 9.10D-02 DXNew= 8.4853D-01 2.7307D-01 Trust test= 1.10D+00 RLast= 9.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01982 0.02218 0.02430 0.02711 0.02782 Eigenvalues --- 0.02834 0.02840 0.02845 0.02846 0.02850 Eigenvalues --- 0.02856 0.04480 0.15868 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16015 0.16381 0.21873 Eigenvalues --- 0.22667 0.23902 0.24861 0.24961 0.33223 Eigenvalues --- 0.33257 0.33286 0.33482 0.44421 0.44698 Eigenvalues --- 0.50332 0.50615 0.51226 0.53136 0.54035 Eigenvalues --- 0.54913 0.56547 0.56788 0.60126 RFO step: Lambda=-3.19553731D-05 EMin= 1.98237137D-02 Quartic linear search produced a step of 0.04129. Iteration 1 RMS(Cart)= 0.00241935 RMS(Int)= 0.00001370 Iteration 2 RMS(Cart)= 0.00000988 RMS(Int)= 0.00001056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65184 0.00143 -0.00016 0.00301 0.00285 2.65469 R2 1.90934 0.00068 -0.00004 0.00156 0.00152 1.91086 R3 1.90932 0.00070 -0.00004 0.00159 0.00155 1.91087 R4 2.64512 -0.00070 0.00026 -0.00105 -0.00079 2.64433 R5 2.64557 -0.00019 0.00023 -0.00011 0.00012 2.64569 R6 2.62705 0.00076 0.00023 0.00158 0.00181 2.62886 R7 2.04857 0.00027 -0.00030 0.00069 0.00039 2.04896 R8 2.63325 -0.00125 0.00009 -0.00217 -0.00209 2.63117 R9 2.04991 0.00012 -0.00037 0.00019 -0.00019 2.04972 R10 2.62891 0.00004 0.00025 0.00027 0.00051 2.62942 R11 2.60347 0.00076 -0.00005 0.00151 0.00146 2.60493 R12 2.62655 0.00004 0.00019 0.00028 0.00046 2.62701 R13 2.04708 0.00017 -0.00037 0.00032 -0.00005 2.04704 R14 2.04884 0.00023 -0.00027 0.00056 0.00030 2.04913 R15 1.82370 0.00016 -0.00004 0.00029 0.00025 1.82395 A1 1.99518 -0.00004 -0.00050 -0.00275 -0.00329 1.99189 A2 1.99515 -0.00000 -0.00053 -0.00250 -0.00307 1.99209 A3 1.93291 -0.00041 -0.00019 -0.00627 -0.00652 1.92639 A4 2.11104 0.00003 -0.00018 0.00003 -0.00016 2.11088 A5 2.11158 0.00003 -0.00021 0.00002 -0.00020 2.11138 A6 2.05923 -0.00006 0.00034 -0.00009 0.00024 2.05947 A7 2.11165 0.00016 -0.00006 0.00073 0.00066 2.11231 A8 2.08976 -0.00021 0.00009 -0.00119 -0.00111 2.08865 A9 2.08178 0.00005 -0.00002 0.00047 0.00045 2.08222 A10 2.10078 -0.00017 -0.00038 -0.00104 -0.00142 2.09936 A11 2.08787 0.00012 0.00011 0.00070 0.00081 2.08867 A12 2.09453 0.00005 0.00028 0.00034 0.00062 2.09515 A13 2.08119 0.00017 0.00057 0.00090 0.00147 2.08266 A14 2.14275 0.00008 0.00008 0.00045 0.00053 2.14328 A15 2.05925 -0.00025 -0.00065 -0.00135 -0.00201 2.05724 A16 2.09929 -0.00001 -0.00025 -0.00012 -0.00037 2.09892 A17 2.08716 -0.00027 0.00015 -0.00174 -0.00160 2.08556 A18 2.09673 0.00028 0.00011 0.00186 0.00197 2.09870 A19 2.11423 -0.00009 -0.00021 -0.00038 -0.00058 2.11364 A20 2.08839 -0.00015 0.00010 -0.00109 -0.00099 2.08741 A21 2.08056 0.00024 0.00010 0.00147 0.00157 2.08213 A22 1.91149 0.00043 -0.00005 0.00281 0.00276 1.91424 D1 2.73311 -0.00035 0.00004 -0.00861 -0.00855 2.72456 D2 -0.46521 -0.00035 -0.00151 -0.00942 -0.01091 -0.47613 D3 0.47985 0.00028 0.00134 0.00548 0.00679 0.48664 D4 -2.71848 0.00028 -0.00021 0.00466 0.00443 -2.71405 D5 3.09063 -0.00007 -0.00136 -0.00323 -0.00459 3.08603 D6 -0.04835 -0.00011 -0.00130 -0.00458 -0.00588 -0.05423 D7 0.00411 -0.00007 0.00015 -0.00244 -0.00229 0.00182 D8 -3.13487 -0.00011 0.00021 -0.00379 -0.00357 -3.13844 D9 -3.09027 0.00007 0.00137 0.00312 0.00449 -3.08578 D10 0.04872 0.00011 0.00130 0.00453 0.00582 0.05454 D11 -0.00377 0.00007 -0.00014 0.00233 0.00219 -0.00159 D12 3.13521 0.00011 -0.00022 0.00374 0.00352 3.13874 D13 -0.00133 0.00001 -0.00007 0.00026 0.00019 -0.00114 D14 3.13893 -0.00000 -0.00006 -0.00013 -0.00019 3.13874 D15 3.13766 0.00005 -0.00013 0.00160 0.00147 3.13913 D16 -0.00527 0.00004 -0.00012 0.00121 0.00109 -0.00418 D17 -0.00189 0.00006 -0.00003 0.00210 0.00206 0.00017 D18 3.13969 0.00001 -0.00001 0.00020 0.00019 3.13988 D19 3.14104 0.00007 -0.00004 0.00248 0.00244 -3.13970 D20 -0.00056 0.00002 -0.00002 0.00059 0.00057 0.00000 D21 0.00223 -0.00006 0.00005 -0.00221 -0.00217 0.00007 D22 -3.14139 -0.00006 0.00004 -0.00238 -0.00235 3.13945 D23 -3.13935 -0.00001 0.00002 -0.00041 -0.00039 -3.13974 D24 0.00022 -0.00002 0.00001 -0.00058 -0.00057 -0.00035 D25 -0.00018 0.00002 -0.00003 0.00081 0.00079 0.00060 D26 3.14140 -0.00003 -0.00000 -0.00106 -0.00106 3.14034 D27 0.00064 -0.00000 0.00004 -0.00002 0.00002 0.00067 D28 -3.13836 -0.00004 0.00012 -0.00142 -0.00130 -3.13966 D29 -3.13891 0.00000 0.00005 0.00016 0.00021 -3.13870 D30 0.00527 -0.00004 0.00013 -0.00124 -0.00112 0.00416 Item Value Threshold Converged? Maximum Force 0.001432 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.010839 0.001800 NO RMS Displacement 0.002420 0.001200 NO Predicted change in Energy=-1.640458D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.009077 0.024682 -0.073837 2 6 0 0.001490 -0.030406 1.329845 3 6 0 1.206388 -0.019443 2.041315 4 6 0 1.217636 -0.007723 3.432353 5 6 0 0.021017 -0.005336 4.144212 6 6 0 -1.184907 -0.014992 3.450144 7 6 0 -1.193031 -0.026976 2.060063 8 1 0 -2.141771 -0.032564 1.535004 9 1 0 -2.117466 -0.015181 4.001281 10 8 0 -0.028362 0.004102 5.521763 11 1 0 0.868233 0.009031 5.879098 12 1 0 2.164380 -0.002049 3.961636 13 1 0 2.147582 -0.018806 1.502998 14 1 0 -0.843374 -0.359967 -0.496314 15 1 0 0.816980 -0.363455 -0.509131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.404802 0.000000 3 C 2.439912 1.399318 0.000000 4 C 3.714733 2.429005 1.391132 0.000000 5 C 4.218263 2.814547 2.414017 1.392353 0.000000 6 C 3.715183 2.429700 2.775447 2.402620 1.391429 7 C 2.440889 1.400039 2.399504 2.773962 2.412065 8 H 2.672083 2.153059 3.386250 3.858259 3.389153 9 H 4.588407 3.409806 3.858690 3.383289 2.143277 10 O 5.595671 4.192167 3.693058 2.432753 1.378468 11 H 6.017254 4.631253 3.852757 2.471624 1.930754 12 H 4.583631 3.406644 2.146086 1.084665 2.151128 13 H 2.671981 2.153097 1.084266 2.141805 3.390939 14 H 1.011184 2.038936 3.279793 4.450423 4.733647 15 H 1.011189 2.039063 2.602837 3.977734 4.734491 6 7 8 9 10 6 C 0.000000 7 C 1.390156 0.000000 8 H 2.140948 1.084355 0.000000 9 H 1.083245 2.150128 2.466458 0.000000 10 O 2.372671 3.652504 4.512437 2.583911 0.000000 11 H 3.180531 4.339946 5.285168 3.527206 0.965192 12 H 3.388143 3.858602 4.942915 4.282050 2.691125 13 H 3.859646 3.386751 4.289494 4.942880 4.570090 14 H 3.976202 2.601577 2.432957 4.687275 6.083916 15 H 4.450262 3.279347 3.611397 5.392225 6.100933 11 12 13 14 15 11 H 0.000000 12 H 2.314472 0.000000 13 H 4.559359 2.458752 0.000000 14 H 6.611477 5.389621 3.613787 0.000000 15 H 6.399285 4.683360 2.436791 1.660407 0.000000 Stoichiometry C6H7NO Framework group C1[X(C6H7NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.802080 -0.020330 -0.079713 2 6 0 -1.399196 -0.007309 -0.007495 3 6 0 -0.667672 -1.200188 -0.006176 4 6 0 0.723399 -1.188247 -0.000912 5 6 0 1.415202 0.020078 0.001787 6 6 0 0.701076 1.214269 -0.000629 7 6 0 -0.688990 1.199220 -0.005608 8 1 0 -1.229809 2.139075 -0.009263 9 1 0 1.236558 2.155896 0.003479 10 8 0 2.791752 0.092419 0.008987 11 1 0 3.164006 -0.798096 0.011101 12 1 0 1.268409 -2.126036 0.002702 13 1 0 -1.190188 -2.150236 -0.010550 14 1 0 -3.243070 0.807870 0.297257 15 1 0 -3.228269 -0.852451 0.305566 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6089616 1.4739665 1.1686447 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 274 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 392 primitive gaussians, 274 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5085166348 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.8300 1.100 -2.802080 -0.020330 -0.079713 2 C 2 1.9255 1.100 -1.399196 -0.007309 -0.007495 3 C 3 1.9255 1.100 -0.667672 -1.200188 -0.006176 4 C 4 1.9255 1.100 0.723399 -1.188247 -0.000912 5 C 5 1.9255 1.100 1.415202 0.020078 0.001787 6 C 6 1.9255 1.100 0.701076 1.214269 -0.000629 7 C 7 1.9255 1.100 -0.688990 1.199220 -0.005608 8 H 8 1.4430 1.100 -1.229809 2.139075 -0.009263 9 H 9 1.4430 1.100 1.236558 2.155896 0.003479 10 O 10 1.7500 1.100 2.791752 0.092419 0.008987 11 H 11 1.4430 1.100 3.164006 -0.798096 0.011101 12 H 12 1.4430 1.100 1.268409 -2.126036 0.002702 13 H 13 1.4430 1.100 -1.190188 -2.150236 -0.010550 14 H 14 1.4430 1.100 -3.243070 0.807870 0.297257 15 H 15 1.4430 1.100 -3.228269 -0.852451 0.305566 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 2.38D-06 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33032/Gau-1407435.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000003 -0.000005 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 4992300. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 544. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1122 949. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 544. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 812 528. Error on total polarization charges = 0.01501 SCF Done: E(RB3LYP) = -362.951521869 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 7 -0.000082952 0.000860572 -0.000616235 2 6 0.000454644 -0.000073194 0.001326081 3 6 -0.000635657 -0.000002880 -0.000349500 4 6 -0.000618940 0.000001593 0.000326183 5 6 0.000483798 -0.000012945 -0.000438909 6 6 0.000132776 -0.000024926 -0.000528122 7 6 0.000240746 0.000068756 0.000348055 8 1 -0.000089653 -0.000063496 -0.000080486 9 1 -0.000087335 -0.000017412 0.000166016 10 8 -0.000089818 0.000038469 0.000208054 11 1 0.000026882 0.000002778 -0.000057758 12 1 0.000139524 -0.000017748 0.000037579 13 1 0.000116542 -0.000066917 -0.000084482 14 1 -0.000055467 -0.000377829 -0.000132135 15 1 0.000064910 -0.000314821 -0.000124341 ------------------------------------------------------------------- Cartesian Forces: Max 0.001326081 RMS 0.000348353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000880008 RMS 0.000177720 Search for a local minimum. Step number 4 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.35D-05 DEPred=-1.64D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-02 DXNew= 8.4853D-01 7.0274D-02 Trust test= 1.43D+00 RLast= 2.34D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01826 0.02218 0.02246 0.02615 0.02732 Eigenvalues --- 0.02837 0.02840 0.02846 0.02847 0.02850 Eigenvalues --- 0.02856 0.03519 0.15777 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16079 0.17253 0.22115 Eigenvalues --- 0.22957 0.23824 0.24878 0.25019 0.33253 Eigenvalues --- 0.33285 0.33289 0.33547 0.43135 0.44422 Eigenvalues --- 0.47545 0.50398 0.50971 0.53046 0.53308 Eigenvalues --- 0.55306 0.56244 0.56979 0.59322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.70179232D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.96970 -0.96970 Iteration 1 RMS(Cart)= 0.00216104 RMS(Int)= 0.00002399 Iteration 2 RMS(Cart)= 0.00001494 RMS(Int)= 0.00001951 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65469 0.00088 0.00277 0.00076 0.00353 2.65822 R2 1.91086 0.00024 0.00148 -0.00030 0.00117 1.91203 R3 1.91087 0.00023 0.00151 -0.00036 0.00115 1.91202 R4 2.64433 -0.00063 -0.00077 -0.00092 -0.00169 2.64264 R5 2.64569 -0.00017 0.00011 -0.00027 -0.00016 2.64553 R6 2.62886 0.00010 0.00176 -0.00075 0.00100 2.62986 R7 2.04896 0.00014 0.00038 0.00008 0.00046 2.04943 R8 2.63117 -0.00054 -0.00202 0.00016 -0.00186 2.62931 R9 2.04972 0.00014 -0.00018 0.00044 0.00026 2.04998 R10 2.62942 -0.00006 0.00050 -0.00022 0.00028 2.62970 R11 2.60493 0.00015 0.00141 -0.00063 0.00079 2.60571 R12 2.62701 -0.00038 0.00045 -0.00121 -0.00076 2.62626 R13 2.04704 0.00016 -0.00005 0.00043 0.00039 2.04742 R14 2.04913 0.00012 0.00029 0.00006 0.00035 2.04948 R15 1.82395 -0.00000 0.00024 -0.00025 -0.00001 1.82394 A1 1.99189 -0.00007 -0.00319 -0.00097 -0.00423 1.98767 A2 1.99209 -0.00008 -0.00297 -0.00132 -0.00436 1.98773 A3 1.92639 -0.00017 -0.00632 -0.00062 -0.00705 1.91934 A4 2.11088 0.00002 -0.00016 0.00015 -0.00000 2.11088 A5 2.11138 -0.00007 -0.00019 -0.00048 -0.00067 2.11071 A6 2.05947 0.00005 0.00024 0.00043 0.00066 2.06013 A7 2.11231 -0.00001 0.00064 -0.00068 -0.00004 2.11227 A8 2.08865 -0.00001 -0.00108 0.00087 -0.00020 2.08844 A9 2.08222 0.00002 0.00043 -0.00019 0.00024 2.08247 A10 2.09936 -0.00001 -0.00138 0.00065 -0.00073 2.09863 A11 2.08867 -0.00003 0.00078 -0.00082 -0.00004 2.08864 A12 2.09515 0.00004 0.00060 0.00016 0.00076 2.09591 A13 2.08266 -0.00001 0.00143 -0.00051 0.00092 2.08358 A14 2.14328 0.00004 0.00052 -0.00001 0.00051 2.14379 A15 2.05724 -0.00003 -0.00195 0.00052 -0.00143 2.05581 A16 2.09892 -0.00001 -0.00036 -0.00003 -0.00039 2.09853 A17 2.08556 -0.00009 -0.00155 0.00038 -0.00117 2.08440 A18 2.09870 0.00010 0.00191 -0.00035 0.00156 2.10026 A19 2.11364 -0.00001 -0.00056 0.00014 -0.00042 2.11322 A20 2.08741 -0.00003 -0.00096 0.00055 -0.00041 2.08700 A21 2.08213 0.00004 0.00152 -0.00070 0.00083 2.08296 A22 1.91424 -0.00011 0.00267 -0.00323 -0.00056 1.91369 D1 2.72456 -0.00024 -0.00830 -0.00363 -0.01189 2.71267 D2 -0.47613 -0.00020 -0.01058 -0.00155 -0.01209 -0.48822 D3 0.48664 0.00014 0.00659 -0.00062 0.00593 0.49257 D4 -2.71405 0.00018 0.00430 0.00146 0.00572 -2.70833 D5 3.08603 0.00000 -0.00445 0.00217 -0.00229 3.08375 D6 -0.05423 -0.00002 -0.00570 0.00188 -0.00382 -0.05805 D7 0.00182 -0.00003 -0.00222 0.00018 -0.00204 -0.00022 D8 -3.13844 -0.00005 -0.00347 -0.00011 -0.00358 3.14117 D9 -3.08578 -0.00001 0.00436 -0.00233 0.00202 -3.08376 D10 0.05454 0.00002 0.00565 -0.00196 0.00368 0.05822 D11 -0.00159 0.00002 0.00212 -0.00032 0.00180 0.00022 D12 3.13874 0.00005 0.00341 0.00005 0.00346 -3.14099 D13 -0.00114 0.00000 0.00018 0.00012 0.00030 -0.00084 D14 3.13874 -0.00000 -0.00018 -0.00003 -0.00021 3.13853 D15 3.13913 0.00003 0.00142 0.00040 0.00183 3.14095 D16 -0.00418 0.00002 0.00106 0.00026 0.00132 -0.00287 D17 0.00017 0.00002 0.00200 -0.00027 0.00173 0.00190 D18 3.13988 0.00002 0.00018 0.00086 0.00104 3.14092 D19 -3.13970 0.00003 0.00237 -0.00013 0.00224 -3.13746 D20 0.00000 0.00002 0.00055 0.00101 0.00156 0.00156 D21 0.00007 -0.00003 -0.00210 0.00014 -0.00197 -0.00190 D22 3.13945 -0.00003 -0.00228 0.00017 -0.00211 3.13734 D23 -3.13974 -0.00002 -0.00037 -0.00094 -0.00132 -3.14106 D24 -0.00035 -0.00002 -0.00055 -0.00091 -0.00146 -0.00181 D25 0.00060 0.00000 0.00076 -0.00041 0.00035 0.00095 D26 3.14034 -0.00000 -0.00103 0.00071 -0.00032 3.14002 D27 0.00067 0.00000 0.00002 0.00016 0.00018 0.00085 D28 -3.13966 -0.00002 -0.00126 -0.00020 -0.00147 -3.14113 D29 -3.13870 0.00000 0.00020 0.00013 0.00033 -3.13837 D30 0.00416 -0.00002 -0.00108 -0.00024 -0.00132 0.00284 Item Value Threshold Converged? Maximum Force 0.000880 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.010581 0.001800 NO RMS Displacement 0.002165 0.001200 NO Predicted change in Energy=-8.483451D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.009531 0.030282 -0.075024 2 6 0 0.001550 -0.028295 1.330379 3 6 0 1.205939 -0.019244 2.040983 4 6 0 1.217635 -0.008175 3.432552 5 6 0 0.021569 -0.004919 4.143412 6 6 0 -1.184833 -0.015129 3.449887 7 6 0 -1.193119 -0.026168 2.060201 8 1 0 -2.141642 -0.033602 1.534394 9 1 0 -2.116638 -0.016612 4.002699 10 8 0 -0.029095 0.005141 5.521328 11 1 0 0.867365 0.010123 5.878986 12 1 0 2.164686 -0.004185 3.961580 13 1 0 2.147055 -0.021039 1.502037 14 1 0 -0.841252 -0.364237 -0.494957 15 1 0 0.816029 -0.363023 -0.508028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.406667 0.000000 3 C 2.440760 1.398425 0.000000 4 C 3.716249 2.428661 1.391662 0.000000 5 C 4.218698 2.813201 2.413119 1.391369 0.000000 6 C 3.715965 2.428990 2.775035 2.402541 1.391577 7 C 2.441977 1.399957 2.399145 2.774060 2.411573 8 H 2.672116 2.152887 3.385726 3.858548 3.389289 9 H 4.590199 3.410008 3.858479 3.382679 2.142864 10 O 5.596443 4.191194 3.693062 2.432591 1.378884 11 H 6.018272 4.630436 3.853020 2.471450 1.930755 12 H 4.585039 3.406311 2.146651 1.084800 2.150817 13 H 2.672194 2.152372 1.084511 2.142632 3.390400 14 H 1.011805 2.038389 3.277348 4.448722 4.731600 15 H 1.011796 2.038421 2.601475 3.976855 4.732368 6 7 8 9 10 6 C 0.000000 7 C 1.389755 0.000000 8 H 2.141247 1.084539 0.000000 9 H 1.083450 2.150879 2.468491 0.000000 10 O 2.372132 3.651757 4.512205 2.581577 0.000000 11 H 3.180044 4.339359 5.285028 3.524974 0.965186 12 H 3.388396 3.858831 4.943334 4.281540 2.691761 13 H 3.859486 3.386492 4.288837 4.942915 4.570669 14 H 3.975138 2.601333 2.432817 4.687896 6.082083 15 H 4.448548 3.278101 3.609408 5.391401 6.099420 11 12 13 14 15 11 H 0.000000 12 H 2.315102 0.000000 13 H 4.560292 2.459663 0.000000 14 H 6.609590 5.387581 3.610506 0.000000 15 H 6.398112 4.682418 2.434942 1.657334 0.000000 Stoichiometry C6H7NO Framework group C1[X(C6H7NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.803039 -0.019811 -0.082987 2 6 0 -1.398429 -0.007379 -0.007949 3 6 0 -0.667890 -1.199812 -0.005228 4 6 0 0.723715 -1.188411 0.000010 5 6 0 1.414629 0.019290 0.001628 6 6 0 0.701119 1.214024 0.000262 7 6 0 -0.688548 1.199244 -0.004974 8 1 0 -1.230065 2.138914 -0.006415 9 1 0 1.238345 2.154887 0.005531 10 8 0 2.791538 0.092818 0.007536 11 1 0 3.164050 -0.797584 0.009313 12 1 0 1.268388 -2.126547 0.004927 13 1 0 -1.191137 -2.149746 -0.007031 14 1 0 -3.241311 0.805871 0.304203 15 1 0 -3.226878 -0.851396 0.307599 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6096564 1.4739123 1.1687040 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 274 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 392 primitive gaussians, 274 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5051298749 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.8300 1.100 -2.803039 -0.019811 -0.082987 2 C 2 1.9255 1.100 -1.398429 -0.007379 -0.007949 3 C 3 1.9255 1.100 -0.667890 -1.199812 -0.005228 4 C 4 1.9255 1.100 0.723715 -1.188411 0.000010 5 C 5 1.9255 1.100 1.414629 0.019290 0.001628 6 C 6 1.9255 1.100 0.701119 1.214024 0.000262 7 C 7 1.9255 1.100 -0.688548 1.199244 -0.004974 8 H 8 1.4430 1.100 -1.230065 2.138914 -0.006415 9 H 9 1.4430 1.100 1.238345 2.154887 0.005531 10 O 10 1.7500 1.100 2.791538 0.092818 0.007536 11 H 11 1.4430 1.100 3.164050 -0.797584 0.009313 12 H 12 1.4430 1.100 1.268388 -2.126547 0.004927 13 H 13 1.4430 1.100 -1.191137 -2.149746 -0.007031 14 H 14 1.4430 1.100 -3.241311 0.805871 0.304203 15 H 15 1.4430 1.100 -3.226878 -0.851396 0.307599 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 2.38D-06 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33032/Gau-1407435.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000010 -0.000008 0.000034 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 4984563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1193 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 812 529. Error on total polarization charges = 0.01500 SCF Done: E(RB3LYP) = -362.951531265 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 7 -0.000084203 0.000027703 -0.000364665 2 6 0.000176768 -0.000001783 0.000481431 3 6 -0.000122665 -0.000026980 -0.000064224 4 6 -0.000042596 0.000002395 -0.000217812 5 6 -0.000131736 -0.000025380 0.000281786 6 6 0.000062639 -0.000010741 -0.000310123 7 6 0.000034114 0.000011029 0.000138519 8 1 -0.000008638 0.000027767 0.000030535 9 1 -0.000021359 -0.000002208 -0.000014595 10 8 0.000053781 0.000013094 -0.000082674 11 1 0.000033845 0.000001388 -0.000001160 12 1 0.000037556 -0.000002631 0.000001162 13 1 0.000000321 0.000023043 0.000046254 14 1 0.000011521 -0.000037606 0.000036464 15 1 0.000000651 0.000000910 0.000039101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000481431 RMS 0.000125885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000289931 RMS 0.000065552 Search for a local minimum. Step number 5 out of a maximum of 77 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= -9.40D-06 DEPred=-8.48D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 8.4853D-01 7.2222D-02 Trust test= 1.11D+00 RLast= 2.41D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01716 0.02218 0.02366 0.02600 0.02730 Eigenvalues --- 0.02838 0.02840 0.02846 0.02848 0.02848 Eigenvalues --- 0.02853 0.03345 0.15835 0.15998 0.16000 Eigenvalues --- 0.16000 0.16032 0.16113 0.17422 0.22137 Eigenvalues --- 0.23077 0.24077 0.24897 0.25115 0.33127 Eigenvalues --- 0.33257 0.33288 0.33375 0.41624 0.44422 Eigenvalues --- 0.46216 0.50391 0.50982 0.53172 0.53695 Eigenvalues --- 0.55323 0.56123 0.57931 0.59815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.07440235D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31887 -0.54281 0.22394 Iteration 1 RMS(Cart)= 0.00073752 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65822 0.00029 0.00049 0.00048 0.00096 2.65918 R2 1.91203 -0.00002 0.00003 0.00004 0.00007 1.91210 R3 1.91202 -0.00001 0.00002 0.00006 0.00008 1.91210 R4 2.64264 -0.00020 -0.00036 -0.00020 -0.00056 2.64208 R5 2.64553 -0.00006 -0.00008 -0.00008 -0.00016 2.64538 R6 2.62986 -0.00012 -0.00009 -0.00006 -0.00015 2.62971 R7 2.04943 -0.00002 0.00006 -0.00013 -0.00007 2.04936 R8 2.62931 0.00007 -0.00013 0.00013 0.00001 2.62931 R9 2.04998 0.00003 0.00012 -0.00002 0.00011 2.05008 R10 2.62970 0.00003 -0.00003 0.00013 0.00011 2.62981 R11 2.60571 -0.00008 -0.00008 -0.00004 -0.00011 2.60560 R12 2.62626 -0.00022 -0.00035 -0.00015 -0.00049 2.62576 R13 2.04742 0.00001 0.00013 -0.00010 0.00003 2.04746 R14 2.04948 -0.00001 0.00004 -0.00005 -0.00001 2.04947 R15 1.82394 0.00002 -0.00006 0.00014 0.00008 1.82401 A1 1.98767 -0.00004 -0.00061 -0.00025 -0.00086 1.98681 A2 1.98773 -0.00006 -0.00070 -0.00025 -0.00094 1.98679 A3 1.91934 0.00003 -0.00079 0.00015 -0.00062 1.91872 A4 2.11088 0.00004 0.00004 0.00020 0.00023 2.11111 A5 2.11071 -0.00007 -0.00017 -0.00017 -0.00034 2.11037 A6 2.06013 0.00004 0.00016 -0.00003 0.00013 2.06026 A7 2.11227 -0.00003 -0.00016 -0.00000 -0.00016 2.11211 A8 2.08844 0.00006 0.00018 0.00022 0.00041 2.08885 A9 2.08247 -0.00003 -0.00002 -0.00022 -0.00024 2.08222 A10 2.09863 0.00006 0.00009 0.00020 0.00029 2.09893 A11 2.08864 -0.00004 -0.00019 -0.00005 -0.00024 2.08839 A12 2.09591 -0.00002 0.00010 -0.00015 -0.00005 2.09586 A13 2.08358 -0.00012 -0.00004 -0.00039 -0.00043 2.08315 A14 2.14379 -0.00004 0.00004 -0.00024 -0.00020 2.14359 A15 2.05581 0.00016 -0.00001 0.00063 0.00062 2.05644 A16 2.09853 0.00003 -0.00004 0.00019 0.00015 2.09868 A17 2.08440 0.00002 -0.00001 0.00005 0.00004 2.08443 A18 2.10026 -0.00004 0.00006 -0.00024 -0.00019 2.10007 A19 2.11322 0.00003 -0.00000 0.00002 0.00002 2.11324 A20 2.08700 0.00001 0.00009 0.00002 0.00011 2.08711 A21 2.08296 -0.00004 -0.00009 -0.00004 -0.00013 2.08283 A22 1.91369 -0.00002 -0.00079 0.00082 0.00003 1.91371 D1 2.71267 -0.00005 -0.00187 -0.00099 -0.00287 2.70981 D2 -0.48822 -0.00004 -0.00141 -0.00112 -0.00254 -0.49076 D3 0.49257 -0.00000 0.00037 -0.00076 -0.00039 0.49218 D4 -2.70833 0.00001 0.00083 -0.00089 -0.00006 -2.70838 D5 3.08375 0.00002 0.00030 0.00032 0.00062 3.08437 D6 -0.05805 0.00002 0.00010 0.00047 0.00057 -0.05748 D7 -0.00022 0.00001 -0.00014 0.00046 0.00032 0.00010 D8 3.14117 0.00001 -0.00034 0.00061 0.00027 3.14144 D9 -3.08376 -0.00003 -0.00036 -0.00038 -0.00074 -3.08449 D10 0.05822 -0.00003 -0.00013 -0.00057 -0.00070 0.05752 D11 0.00022 -0.00001 0.00008 -0.00050 -0.00041 -0.00020 D12 -3.14099 -0.00001 0.00032 -0.00069 -0.00037 -3.14136 D13 -0.00084 -0.00000 0.00005 -0.00009 -0.00003 -0.00088 D14 3.13853 -0.00000 -0.00003 -0.00011 -0.00014 3.13839 D15 3.14095 -0.00000 0.00025 -0.00023 0.00002 3.14097 D16 -0.00287 -0.00000 0.00018 -0.00026 -0.00009 -0.00295 D17 0.00190 -0.00001 0.00009 -0.00025 -0.00016 0.00173 D18 3.14092 0.00000 0.00029 -0.00008 0.00021 3.14114 D19 -3.13746 -0.00001 0.00017 -0.00023 -0.00006 -3.13752 D20 0.00156 0.00001 0.00037 -0.00005 0.00032 0.00188 D21 -0.00190 0.00001 -0.00014 0.00021 0.00007 -0.00183 D22 3.13734 0.00001 -0.00015 0.00028 0.00014 3.13748 D23 -3.14106 -0.00000 -0.00033 0.00005 -0.00029 -3.14134 D24 -0.00181 -0.00000 -0.00034 0.00012 -0.00022 -0.00204 D25 0.00095 -0.00001 -0.00006 -0.00018 -0.00024 0.00071 D26 3.14002 0.00000 0.00014 -0.00001 0.00013 3.14015 D27 0.00085 0.00001 0.00005 0.00017 0.00022 0.00107 D28 -3.14113 0.00001 -0.00018 0.00036 0.00018 -3.14094 D29 -3.13837 0.00000 0.00006 0.00010 0.00016 -3.13821 D30 0.00284 0.00000 -0.00017 0.00029 0.00012 0.00295 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.004282 0.001800 NO RMS Displacement 0.000738 0.001200 YES Predicted change in Energy=-5.200228D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.009833 0.030510 -0.075381 2 6 0 0.001625 -0.027746 1.330542 3 6 0 1.205793 -0.018806 2.040942 4 6 0 1.217326 -0.008156 3.432437 5 6 0 0.021381 -0.005172 4.143509 6 6 0 -1.184896 -0.015040 3.449649 7 6 0 -1.193036 -0.025548 2.060219 8 1 0 -2.141570 -0.032545 1.534437 9 1 0 -2.116876 -0.016613 4.002200 10 8 0 -0.028769 0.004720 5.521386 11 1 0 0.867852 0.009583 5.878750 12 1 0 2.164493 -0.004374 3.961372 13 1 0 2.147072 -0.020406 1.502352 14 1 0 -0.840911 -0.366503 -0.494326 15 1 0 0.816068 -0.362986 -0.507660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.407176 0.000000 3 C 2.441106 1.398130 0.000000 4 C 3.716477 2.428225 1.391583 0.000000 5 C 4.219156 2.813127 2.413256 1.391373 0.000000 6 C 3.716003 2.428705 2.774862 2.402293 1.391633 7 C 2.442110 1.399874 2.398915 2.773649 2.411497 8 H 2.672039 2.152877 3.385494 3.858131 3.389153 9 H 4.590045 3.409681 3.858324 3.382544 2.142951 10 O 5.596858 4.191080 3.692991 2.432412 1.378824 11 H 6.018508 4.630112 3.852762 2.471213 1.930749 12 H 4.585225 3.405850 2.146478 1.084856 2.150838 13 H 2.672840 2.152328 1.084476 2.142383 3.390355 14 H 1.011842 2.038324 3.276808 4.447945 4.731133 15 H 1.011838 2.038306 2.601100 3.976340 4.732118 6 7 8 9 10 6 C 0.000000 7 C 1.389493 0.000000 8 H 2.140926 1.084533 0.000000 9 H 1.083468 2.150546 2.467937 0.000000 10 O 2.372575 3.651863 4.512324 2.582358 0.000000 11 H 3.180395 4.339317 5.285021 3.525724 0.965227 12 H 3.388271 3.858475 4.942973 4.281581 2.691491 13 H 3.859275 3.386379 4.288779 4.942722 4.570289 14 H 3.974517 2.601142 2.432924 4.687137 6.081625 15 H 4.448058 3.277860 3.609290 5.390823 6.099045 11 12 13 14 15 11 H 0.000000 12 H 2.314694 0.000000 13 H 4.559623 2.459134 0.000000 14 H 6.608888 5.386728 3.610338 0.000000 15 H 6.397478 4.681785 2.434971 1.657036 0.000000 Stoichiometry C6H7NO Framework group C1[X(C6H7NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.803366 -0.019767 -0.082798 2 6 0 -1.398220 -0.007598 -0.008235 3 6 0 -0.667797 -1.199757 -0.005526 4 6 0 0.723726 -1.188086 -0.000031 5 6 0 1.414758 0.019551 0.001819 6 6 0 0.700826 1.214098 0.000224 7 6 0 -0.688574 1.199068 -0.005380 8 1 0 -1.230134 2.138707 -0.007168 9 1 0 1.237716 2.155174 0.005545 10 8 0 2.791630 0.092671 0.007740 11 1 0 3.163917 -0.797869 0.009564 12 1 0 1.268379 -2.126298 0.005005 13 1 0 -1.190611 -2.149889 -0.007487 14 1 0 -3.240688 0.805249 0.306973 15 1 0 -3.226369 -0.851725 0.308011 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6104348 1.4738423 1.1687026 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 274 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 392 primitive gaussians, 274 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5095499545 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.8300 1.100 -2.803366 -0.019767 -0.082798 2 C 2 1.9255 1.100 -1.398220 -0.007598 -0.008235 3 C 3 1.9255 1.100 -0.667797 -1.199757 -0.005526 4 C 4 1.9255 1.100 0.723726 -1.188086 -0.000031 5 C 5 1.9255 1.100 1.414758 0.019551 0.001819 6 C 6 1.9255 1.100 0.700826 1.214098 0.000224 7 C 7 1.9255 1.100 -0.688574 1.199068 -0.005380 8 H 8 1.4430 1.100 -1.230134 2.138707 -0.007168 9 H 9 1.4430 1.100 1.237716 2.155174 0.005545 10 O 10 1.7500 1.100 2.791630 0.092671 0.007740 11 H 11 1.4430 1.100 3.163917 -0.797869 0.009564 12 H 12 1.4430 1.100 1.268379 -2.126298 0.005005 13 H 13 1.4430 1.100 -1.190611 -2.149889 -0.007487 14 H 14 1.4430 1.100 -3.240688 0.805249 0.306973 15 H 15 1.4430 1.100 -3.226369 -0.851725 0.308011 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 2.37D-06 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33032/Gau-1407435.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000006 -0.000003 -0.000022 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 4976832. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 956. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 906 5. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 956. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 739 251. Error on total polarization charges = 0.01500 SCF Done: E(RB3LYP) = -362.951532025 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 7 -0.000040622 -0.000015108 -0.000115536 2 6 0.000040332 -0.000007748 0.000101386 3 6 -0.000014946 -0.000023491 -0.000025112 4 6 0.000043573 0.000004366 -0.000078922 5 6 -0.000036105 0.000001328 0.000173599 6 6 0.000004032 -0.000004508 -0.000014861 7 6 -0.000001836 0.000003316 0.000005084 8 1 -0.000002448 0.000017095 0.000015141 9 1 -0.000011689 0.000002400 -0.000004047 10 8 0.000009082 -0.000001001 -0.000079797 11 1 -0.000001586 -0.000000039 -0.000026056 12 1 0.000004098 0.000003137 -0.000000898 13 1 0.000004455 0.000013273 0.000008555 14 1 0.000008651 -0.000011787 0.000021513 15 1 -0.000004990 0.000018767 0.000019952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173599 RMS 0.000041647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103898 RMS 0.000021720 Search for a local minimum. Step number 6 out of a maximum of 77 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= -7.60D-07 DEPred=-5.20D-07 R= 1.46D+00 Trust test= 1.46D+00 RLast= 4.74D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.01429 0.02218 0.02303 0.02646 0.02742 Eigenvalues --- 0.02830 0.02839 0.02843 0.02846 0.02848 Eigenvalues --- 0.02863 0.03274 0.15561 0.15856 0.16000 Eigenvalues --- 0.16000 0.16024 0.16065 0.16998 0.21666 Eigenvalues --- 0.22669 0.24138 0.24610 0.25020 0.33255 Eigenvalues --- 0.33268 0.33301 0.33622 0.40454 0.44420 Eigenvalues --- 0.44952 0.50317 0.50449 0.53045 0.54689 Eigenvalues --- 0.55266 0.56172 0.57547 0.60455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-2.36309569D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.74471 -0.81307 0.10322 -0.03486 Iteration 1 RMS(Cart)= 0.00051839 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65918 0.00007 0.00057 -0.00016 0.00041 2.65959 R2 1.91210 -0.00002 0.00002 -0.00003 -0.00000 1.91210 R3 1.91210 -0.00002 0.00003 -0.00003 0.00000 1.91210 R4 2.64208 -0.00003 -0.00033 0.00015 -0.00018 2.64191 R5 2.64538 0.00001 -0.00010 0.00008 -0.00002 2.64536 R6 2.62971 -0.00002 -0.00012 0.00009 -0.00002 2.62969 R7 2.04936 -0.00000 -0.00007 0.00007 0.00000 2.04937 R8 2.62931 0.00007 0.00006 0.00008 0.00014 2.62945 R9 2.05008 0.00000 0.00005 -0.00003 0.00003 2.05011 R10 2.62981 0.00001 0.00008 -0.00003 0.00005 2.62985 R11 2.60560 -0.00010 -0.00009 -0.00018 -0.00027 2.60533 R12 2.62576 -0.00001 -0.00030 0.00020 -0.00010 2.62566 R13 2.04746 0.00001 -0.00000 0.00005 0.00005 2.04750 R14 2.04947 -0.00000 -0.00002 0.00001 -0.00001 2.04946 R15 1.82401 -0.00002 0.00007 -0.00009 -0.00003 1.82399 A1 1.98681 -0.00002 -0.00046 0.00010 -0.00037 1.98644 A2 1.98679 -0.00002 -0.00051 0.00012 -0.00039 1.98639 A3 1.91872 0.00002 -0.00021 0.00008 -0.00013 1.91859 A4 2.11111 0.00001 0.00017 -0.00006 0.00011 2.11122 A5 2.11037 -0.00002 -0.00022 0.00006 -0.00016 2.11021 A6 2.06026 0.00001 0.00006 -0.00001 0.00005 2.06031 A7 2.11211 -0.00001 -0.00010 0.00001 -0.00009 2.11202 A8 2.08885 0.00002 0.00028 -0.00007 0.00021 2.08906 A9 2.08222 -0.00001 -0.00018 0.00006 -0.00012 2.08211 A10 2.09893 0.00002 0.00022 -0.00008 0.00013 2.09906 A11 2.08839 -0.00000 -0.00015 0.00011 -0.00005 2.08835 A12 2.09586 -0.00001 -0.00007 -0.00002 -0.00009 2.09577 A13 2.08315 -0.00003 -0.00033 0.00017 -0.00016 2.08299 A14 2.14359 0.00001 -0.00016 0.00018 0.00002 2.14361 A15 2.05644 0.00002 0.00049 -0.00035 0.00014 2.05658 A16 2.09868 -0.00000 0.00012 -0.00012 0.00000 2.09868 A17 2.08443 0.00002 0.00005 0.00006 0.00011 2.08455 A18 2.10007 -0.00001 -0.00018 0.00006 -0.00012 2.09996 A19 2.11324 0.00002 0.00002 0.00004 0.00006 2.11331 A20 2.08711 0.00000 0.00008 -0.00004 0.00004 2.08715 A21 2.08283 -0.00002 -0.00010 0.00000 -0.00010 2.08273 A22 1.91371 -0.00003 0.00015 -0.00038 -0.00023 1.91349 D1 2.70981 -0.00002 -0.00162 -0.00018 -0.00180 2.70801 D2 -0.49076 -0.00002 -0.00144 -0.00033 -0.00177 -0.49253 D3 0.49218 -0.00001 -0.00046 -0.00048 -0.00094 0.49124 D4 -2.70838 -0.00001 -0.00028 -0.00063 -0.00091 -2.70929 D5 3.08437 0.00000 0.00046 -0.00019 0.00027 3.08464 D6 -0.05748 0.00001 0.00048 -0.00006 0.00042 -0.05706 D7 0.00010 0.00001 0.00030 -0.00005 0.00025 0.00035 D8 3.14144 0.00001 0.00032 0.00008 0.00040 -3.14135 D9 -3.08449 -0.00001 -0.00053 0.00016 -0.00038 -3.08487 D10 0.05752 -0.00001 -0.00057 0.00003 -0.00054 0.05699 D11 -0.00020 -0.00001 -0.00036 0.00001 -0.00034 -0.00054 D12 -3.14136 -0.00001 -0.00039 -0.00011 -0.00050 3.14132 D13 -0.00088 0.00000 -0.00004 0.00008 0.00004 -0.00083 D14 3.13839 -0.00000 -0.00010 0.00007 -0.00002 3.13836 D15 3.14097 -0.00000 -0.00006 -0.00005 -0.00011 3.14086 D16 -0.00295 -0.00000 -0.00012 -0.00005 -0.00017 -0.00312 D17 0.00173 -0.00001 -0.00017 -0.00007 -0.00024 0.00149 D18 3.14114 -0.00000 0.00009 -0.00024 -0.00015 3.14099 D19 -3.13752 -0.00000 -0.00011 -0.00006 -0.00018 -3.13770 D20 0.00188 -0.00000 0.00015 -0.00023 -0.00008 0.00180 D21 -0.00183 0.00000 0.00011 0.00003 0.00014 -0.00169 D22 3.13748 0.00001 0.00016 0.00007 0.00023 3.13771 D23 -3.14134 0.00000 -0.00014 0.00019 0.00006 -3.14129 D24 -0.00204 0.00000 -0.00009 0.00023 0.00015 -0.00189 D25 0.00071 -0.00000 -0.00018 0.00001 -0.00017 0.00054 D26 3.14015 -0.00000 0.00008 -0.00016 -0.00008 3.14007 D27 0.00107 0.00000 0.00016 -0.00000 0.00015 0.00123 D28 -3.14094 0.00001 0.00019 0.00012 0.00031 -3.14063 D29 -3.13821 0.00000 0.00010 -0.00004 0.00006 -3.13815 D30 0.00295 0.00000 0.00014 0.00008 0.00022 0.00318 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.003152 0.001800 NO RMS Displacement 0.000518 0.001200 YES Predicted change in Energy=-1.176206D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.010073 0.030417 -0.075548 2 6 0 0.001620 -0.027607 1.330600 3 6 0 1.205750 -0.018647 2.040881 4 6 0 1.217243 -0.008085 3.432364 5 6 0 0.021311 -0.005262 4.143601 6 6 0 -1.184951 -0.014911 3.449664 7 6 0 -1.193021 -0.025215 2.060286 8 1 0 -2.141579 -0.031747 1.534550 9 1 0 -2.117045 -0.016390 4.002072 10 8 0 -0.028712 0.004365 5.521343 11 1 0 0.868009 0.009022 5.878422 12 1 0 2.164432 -0.004306 3.961290 13 1 0 2.147110 -0.020019 1.502426 14 1 0 -0.840636 -0.368171 -0.494011 15 1 0 0.816258 -0.362525 -0.507510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.407393 0.000000 3 C 2.441291 1.398037 0.000000 4 C 3.716616 2.428071 1.391571 0.000000 5 C 4.219416 2.813158 2.413401 1.391445 0.000000 6 C 3.716115 2.428692 2.774912 2.402266 1.391657 7 C 2.442182 1.399863 2.398859 2.773493 2.411473 8 H 2.672003 2.152885 3.385432 3.857971 3.389091 9 H 4.590044 3.409638 3.858399 3.382619 2.143063 10 O 5.596983 4.190974 3.692972 2.432364 1.378683 11 H 6.018408 4.629757 3.852474 2.470922 1.930467 12 H 4.585383 3.405705 2.146451 1.084871 2.150862 13 H 2.673197 2.152372 1.084478 2.142301 3.390434 14 H 1.011839 2.038280 3.276513 4.447578 4.730972 15 H 1.011838 2.038248 2.600818 3.976056 4.732062 6 7 8 9 10 6 C 0.000000 7 C 1.389439 0.000000 8 H 2.140813 1.084529 0.000000 9 H 1.083492 2.150448 2.467692 0.000000 10 O 2.372575 3.651767 4.512209 2.582586 0.000000 11 H 3.180264 4.339029 5.284742 3.525887 0.965212 12 H 3.388251 3.858335 4.942828 4.281688 2.691416 13 H 3.859325 3.386401 4.288825 4.942798 4.570174 14 H 3.974408 2.601198 2.433247 4.686975 6.081323 15 H 4.448022 3.277890 3.609463 5.390770 6.098824 11 12 13 14 15 11 H 0.000000 12 H 2.314365 0.000000 13 H 4.559197 2.458976 0.000000 14 H 6.608301 5.386329 3.610207 0.000000 15 H 6.396941 4.681461 2.434814 1.656958 0.000000 Stoichiometry C6H7NO Framework group C1[X(C6H7NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.803527 -0.019601 -0.082573 2 6 0 -1.398146 -0.007648 -0.008301 3 6 0 -0.667829 -1.199762 -0.005680 4 6 0 0.723682 -1.188035 -0.000157 5 6 0 1.414862 0.019602 0.001860 6 6 0 0.700842 1.214123 0.000111 7 6 0 -0.688503 1.199007 -0.005635 8 1 0 -1.230025 2.138663 -0.007835 9 1 0 1.237576 2.155316 0.005340 10 8 0 2.791598 0.092610 0.007986 11 1 0 3.163610 -0.798029 0.009970 12 1 0 1.268338 -2.126262 0.004829 13 1 0 -1.190491 -2.149980 -0.007871 14 1 0 -3.240370 0.804896 0.308824 15 1 0 -3.226172 -0.852001 0.307682 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6105087 1.4738258 1.1686983 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 274 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 392 primitive gaussians, 274 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5101961986 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.8300 1.100 -2.803527 -0.019601 -0.082573 2 C 2 1.9255 1.100 -1.398146 -0.007648 -0.008301 3 C 3 1.9255 1.100 -0.667829 -1.199762 -0.005680 4 C 4 1.9255 1.100 0.723682 -1.188035 -0.000157 5 C 5 1.9255 1.100 1.414862 0.019602 0.001860 6 C 6 1.9255 1.100 0.700842 1.214123 0.000111 7 C 7 1.9255 1.100 -0.688503 1.199007 -0.005635 8 H 8 1.4430 1.100 -1.230025 2.138663 -0.007835 9 H 9 1.4430 1.100 1.237576 2.155316 0.005340 10 O 10 1.7500 1.100 2.791598 0.092610 0.007986 11 H 11 1.4430 1.100 3.163610 -0.798029 0.009970 12 H 12 1.4430 1.100 1.268338 -2.126262 0.004829 13 H 13 1.4430 1.100 -1.190491 -2.149980 -0.007871 14 H 14 1.4430 1.100 -3.240370 0.804896 0.308824 15 H 15 1.4430 1.100 -3.226172 -0.852001 0.307682 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 2.37D-06 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33032/Gau-1407435.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000001 0.000005 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 4984563. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 826 488. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 958 650. Error on total polarization charges = 0.01500 SCF Done: E(RB3LYP) = -362.951532170 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 7 -0.000023024 -0.000014969 0.000015184 2 6 -0.000011377 -0.000001489 -0.000035015 3 6 0.000017089 -0.000012609 0.000004234 4 6 0.000027520 0.000003446 -0.000006304 5 6 -0.000009582 0.000001469 0.000030914 6 6 -0.000008145 -0.000001060 0.000032846 7 6 -0.000010578 0.000005181 -0.000024879 8 1 -0.000000028 0.000003776 0.000004884 9 1 0.000007973 0.000002186 -0.000000639 10 8 0.000014273 0.000000043 -0.000028502 11 1 0.000006036 0.000000916 0.000007372 12 1 -0.000001653 0.000004058 -0.000003458 13 1 -0.000005118 0.000001792 -0.000003362 14 1 0.000000965 -0.000006849 0.000003013 15 1 -0.000004352 0.000014107 0.000003711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035015 RMS 0.000013457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027321 RMS 0.000007422 Search for a local minimum. Step number 7 out of a maximum of 77 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 7 DE= -1.46D-07 DEPred=-1.18D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 3.27D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.01001 0.02145 0.02219 0.02585 0.02738 Eigenvalues --- 0.02834 0.02840 0.02843 0.02847 0.02848 Eigenvalues --- 0.02863 0.03474 0.15492 0.15865 0.16000 Eigenvalues --- 0.16012 0.16024 0.16090 0.17910 0.22164 Eigenvalues --- 0.22847 0.24212 0.24621 0.25074 0.33244 Eigenvalues --- 0.33279 0.33323 0.33430 0.43123 0.44426 Eigenvalues --- 0.45811 0.49794 0.50429 0.52355 0.53444 Eigenvalues --- 0.55236 0.56348 0.57189 0.59150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-4.43059097D-08. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.51017 -0.51017 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025769 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65959 -0.00002 0.00021 -0.00017 0.00004 2.65962 R2 1.91210 -0.00000 -0.00000 -0.00001 -0.00002 1.91208 R3 1.91210 -0.00001 0.00000 -0.00002 -0.00002 1.91208 R4 2.64191 0.00002 -0.00009 0.00010 0.00001 2.64192 R5 2.64536 0.00000 -0.00001 0.00001 0.00000 2.64536 R6 2.62969 0.00001 -0.00001 0.00001 -0.00000 2.62969 R7 2.04937 -0.00000 0.00000 -0.00002 -0.00002 2.04935 R8 2.62945 0.00002 0.00007 -0.00000 0.00007 2.62952 R9 2.05011 -0.00000 0.00001 -0.00002 -0.00001 2.05010 R10 2.62985 0.00001 0.00002 0.00001 0.00003 2.62988 R11 2.60533 -0.00002 -0.00014 0.00005 -0.00009 2.60524 R12 2.62566 0.00003 -0.00005 0.00008 0.00003 2.62568 R13 2.04750 -0.00001 0.00002 -0.00004 -0.00002 2.04749 R14 2.04946 -0.00000 -0.00000 -0.00001 -0.00001 2.04945 R15 1.82399 0.00000 -0.00001 0.00002 0.00000 1.82399 A1 1.98644 0.00000 -0.00019 0.00016 -0.00003 1.98641 A2 1.98639 -0.00000 -0.00020 0.00012 -0.00008 1.98631 A3 1.91859 0.00000 -0.00007 0.00010 0.00003 1.91862 A4 2.11122 0.00000 0.00006 -0.00002 0.00004 2.11126 A5 2.11021 -0.00000 -0.00008 0.00003 -0.00005 2.11016 A6 2.06031 0.00000 0.00002 -0.00001 0.00001 2.06032 A7 2.11202 0.00000 -0.00005 0.00004 -0.00001 2.11201 A8 2.08906 -0.00000 0.00011 -0.00007 0.00004 2.08910 A9 2.08211 -0.00000 -0.00006 0.00003 -0.00003 2.08207 A10 2.09906 -0.00000 0.00007 -0.00005 0.00002 2.09908 A11 2.08835 0.00000 -0.00002 0.00004 0.00002 2.08837 A12 2.09577 -0.00000 -0.00005 0.00001 -0.00004 2.09574 A13 2.08299 0.00000 -0.00008 0.00004 -0.00004 2.08296 A14 2.14361 0.00000 0.00001 -0.00001 -0.00001 2.14361 A15 2.05658 -0.00000 0.00007 -0.00003 0.00004 2.05662 A16 2.09868 0.00000 0.00000 0.00001 0.00001 2.09869 A17 2.08455 0.00000 0.00006 -0.00002 0.00004 2.08459 A18 2.09996 -0.00000 -0.00006 0.00001 -0.00005 2.09991 A19 2.11331 -0.00000 0.00003 -0.00003 -0.00000 2.11331 A20 2.08715 0.00000 0.00002 -0.00001 0.00001 2.08716 A21 2.08273 0.00000 -0.00005 0.00004 -0.00001 2.08272 A22 1.91349 0.00002 -0.00012 0.00020 0.00009 1.91357 D1 2.70801 -0.00001 -0.00092 0.00007 -0.00085 2.70716 D2 -0.49253 -0.00001 -0.00090 0.00002 -0.00089 -0.49341 D3 0.49124 -0.00001 -0.00048 -0.00032 -0.00080 0.49044 D4 -2.70929 -0.00001 -0.00046 -0.00038 -0.00084 -2.71013 D5 3.08464 -0.00000 0.00014 -0.00009 0.00004 3.08468 D6 -0.05706 0.00000 0.00021 -0.00008 0.00014 -0.05692 D7 0.00035 0.00000 0.00013 -0.00005 0.00008 0.00043 D8 -3.14135 0.00000 0.00020 -0.00003 0.00018 -3.14118 D9 -3.08487 -0.00000 -0.00019 0.00008 -0.00011 -3.08498 D10 0.05699 -0.00000 -0.00027 0.00007 -0.00020 0.05679 D11 -0.00054 -0.00000 -0.00018 0.00003 -0.00015 -0.00069 D12 3.14132 -0.00000 -0.00026 0.00002 -0.00023 3.14108 D13 -0.00083 0.00000 0.00002 0.00004 0.00006 -0.00077 D14 3.13836 0.00000 -0.00001 0.00006 0.00005 3.13841 D15 3.14086 -0.00000 -0.00005 0.00002 -0.00003 3.14083 D16 -0.00312 -0.00000 -0.00009 0.00004 -0.00005 -0.00317 D17 0.00149 -0.00000 -0.00012 -0.00002 -0.00015 0.00135 D18 3.14099 -0.00000 -0.00008 -0.00003 -0.00010 3.14089 D19 -3.13770 -0.00000 -0.00009 -0.00004 -0.00013 -3.13783 D20 0.00180 -0.00000 -0.00004 -0.00004 -0.00008 0.00171 D21 -0.00169 0.00000 0.00007 0.00001 0.00008 -0.00160 D22 3.13771 0.00000 0.00012 0.00002 0.00014 3.13785 D23 -3.14129 0.00000 0.00003 0.00001 0.00004 -3.14124 D24 -0.00189 0.00000 0.00007 0.00002 0.00010 -0.00179 D25 0.00054 -0.00000 -0.00009 -0.00001 -0.00010 0.00045 D26 3.14007 -0.00000 -0.00004 -0.00002 -0.00006 3.14001 D27 0.00123 0.00000 0.00008 -0.00001 0.00007 0.00129 D28 -3.14063 0.00000 0.00016 -0.00001 0.00015 -3.14048 D29 -3.13815 -0.00000 0.00003 -0.00002 0.00001 -3.13814 D30 0.00318 0.00000 0.00011 -0.00002 0.00009 0.00327 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001519 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-2.215299D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4074 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0118 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0118 -DE/DX = 0.0 ! ! R4 R(2,3) 1.398 -DE/DX = 0.0 ! ! R5 R(2,7) 1.3999 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3916 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0845 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3914 -DE/DX = 0.0 ! ! R9 R(4,12) 1.0849 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3917 -DE/DX = 0.0 ! ! R11 R(5,10) 1.3787 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3894 -DE/DX = 0.0 ! ! R13 R(6,9) 1.0835 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0845 -DE/DX = 0.0 ! ! R15 R(10,11) 0.9652 -DE/DX = 0.0 ! ! A1 A(2,1,14) 113.8147 -DE/DX = 0.0 ! ! A2 A(2,1,15) 113.8119 -DE/DX = 0.0 ! ! A3 A(14,1,15) 109.9268 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.9639 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.9062 -DE/DX = 0.0 ! ! A6 A(3,2,7) 118.047 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.0099 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6942 -DE/DX = 0.0 ! ! A9 A(4,3,13) 119.2959 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.2673 -DE/DX = 0.0 ! ! A11 A(3,4,12) 119.6536 -DE/DX = 0.0 ! ! A12 A(5,4,12) 120.079 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.3468 -DE/DX = 0.0 ! ! A14 A(4,5,10) 122.8199 -DE/DX = 0.0 ! ! A15 A(6,5,10) 117.8332 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.2454 -DE/DX = 0.0 ! ! A17 A(5,6,9) 119.4357 -DE/DX = 0.0 ! ! A18 A(7,6,9) 120.3188 -DE/DX = 0.0 ! ! A19 A(2,7,6) 121.0836 -DE/DX = 0.0 ! ! A20 A(2,7,8) 119.5848 -DE/DX = 0.0 ! ! A21 A(6,7,8) 119.3316 -DE/DX = 0.0 ! ! A22 A(5,10,11) 109.6346 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 155.1573 -DE/DX = 0.0 ! ! D2 D(14,1,2,7) -28.2197 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 28.1459 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) -155.2311 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 176.7369 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -3.2693 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) 0.0199 -DE/DX = 0.0 ! ! D8 D(7,2,3,13) -179.9863 -DE/DX = 0.0 ! ! D9 D(1,2,7,6) -176.7501 -DE/DX = 0.0 ! ! D10 D(1,2,7,8) 3.2653 -DE/DX = 0.0 ! ! D11 D(3,2,7,6) -0.0311 -DE/DX = 0.0 ! ! D12 D(3,2,7,8) 179.9842 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0478 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) 179.8151 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) 179.9583 -DE/DX = 0.0 ! ! D16 D(13,3,4,12) -0.1788 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0855 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) 179.9654 -DE/DX = 0.0 ! ! D19 D(12,4,5,6) -179.7768 -DE/DX = 0.0 ! ! D20 D(12,4,5,10) 0.1031 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) -0.0966 -DE/DX = 0.0 ! ! D22 D(4,5,6,9) 179.7777 -DE/DX = 0.0 ! ! D23 D(10,5,6,7) -179.9825 -DE/DX = 0.0 ! ! D24 D(10,5,6,9) -0.1082 -DE/DX = 0.0 ! ! D25 D(4,5,10,11) 0.0311 -DE/DX = 0.0 ! ! D26 D(6,5,10,11) 179.9128 -DE/DX = 0.0 ! ! D27 D(5,6,7,2) 0.0703 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) -179.945 -DE/DX = 0.0 ! ! D29 D(9,6,7,2) -179.8028 -DE/DX = 0.0 ! ! D30 D(9,6,7,8) 0.1819 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.010073 0.030417 -0.075548 2 6 0 0.001620 -0.027607 1.330600 3 6 0 1.205750 -0.018647 2.040881 4 6 0 1.217243 -0.008085 3.432364 5 6 0 0.021311 -0.005262 4.143601 6 6 0 -1.184951 -0.014911 3.449664 7 6 0 -1.193021 -0.025215 2.060286 8 1 0 -2.141579 -0.031747 1.534550 9 1 0 -2.117045 -0.016390 4.002072 10 8 0 -0.028712 0.004365 5.521343 11 1 0 0.868009 0.009022 5.878422 12 1 0 2.164432 -0.004306 3.961290 13 1 0 2.147110 -0.020019 1.502426 14 1 0 -0.840636 -0.368171 -0.494011 15 1 0 0.816258 -0.362525 -0.507510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.407393 0.000000 3 C 2.441291 1.398037 0.000000 4 C 3.716616 2.428071 1.391571 0.000000 5 C 4.219416 2.813158 2.413401 1.391445 0.000000 6 C 3.716115 2.428692 2.774912 2.402266 1.391657 7 C 2.442182 1.399863 2.398859 2.773493 2.411473 8 H 2.672003 2.152885 3.385432 3.857971 3.389091 9 H 4.590044 3.409638 3.858399 3.382619 2.143063 10 O 5.596983 4.190974 3.692972 2.432364 1.378683 11 H 6.018408 4.629757 3.852474 2.470922 1.930467 12 H 4.585383 3.405705 2.146451 1.084871 2.150862 13 H 2.673197 2.152372 1.084478 2.142301 3.390434 14 H 1.011839 2.038280 3.276513 4.447578 4.730972 15 H 1.011838 2.038248 2.600818 3.976056 4.732062 6 7 8 9 10 6 C 0.000000 7 C 1.389439 0.000000 8 H 2.140813 1.084529 0.000000 9 H 1.083492 2.150448 2.467692 0.000000 10 O 2.372575 3.651767 4.512209 2.582586 0.000000 11 H 3.180264 4.339029 5.284742 3.525887 0.965212 12 H 3.388251 3.858335 4.942828 4.281688 2.691416 13 H 3.859325 3.386401 4.288825 4.942798 4.570174 14 H 3.974408 2.601198 2.433247 4.686975 6.081323 15 H 4.448022 3.277890 3.609463 5.390770 6.098824 11 12 13 14 15 11 H 0.000000 12 H 2.314365 0.000000 13 H 4.559197 2.458976 0.000000 14 H 6.608301 5.386329 3.610207 0.000000 15 H 6.396941 4.681461 2.434814 1.656958 0.000000 Stoichiometry C6H7NO Framework group C1[X(C6H7NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.803527 -0.019601 -0.082573 2 6 0 -1.398146 -0.007648 -0.008301 3 6 0 -0.667829 -1.199762 -0.005680 4 6 0 0.723682 -1.188035 -0.000157 5 6 0 1.414862 0.019602 0.001860 6 6 0 0.700842 1.214123 0.000111 7 6 0 -0.688503 1.199007 -0.005635 8 1 0 -1.230025 2.138663 -0.007835 9 1 0 1.237576 2.155316 0.005340 10 8 0 2.791598 0.092610 0.007986 11 1 0 3.163610 -0.798029 0.009970 12 1 0 1.268338 -2.126262 0.004829 13 1 0 -1.190491 -2.149980 -0.007871 14 1 0 -3.240370 0.804896 0.308824 15 1 0 -3.226172 -0.852001 0.307682 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6105087 1.4738258 1.1686983 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15569 -14.31757 -10.23114 -10.21226 -10.17729 Alpha occ. eigenvalues -- -10.17491 -10.17463 -10.17426 -1.06177 -0.92020 Alpha occ. eigenvalues -- -0.84400 -0.75657 -0.72887 -0.63413 -0.60869 Alpha occ. eigenvalues -- -0.55270 -0.52216 -0.50762 -0.45820 -0.44428 Alpha occ. eigenvalues -- -0.42871 -0.41850 -0.40824 -0.38551 -0.37073 Alpha occ. eigenvalues -- -0.34784 -0.29871 -0.26397 -0.20399 Alpha virt. eigenvalues -- -0.02259 0.00280 0.00479 0.00949 0.02540 Alpha virt. eigenvalues -- 0.03261 0.04932 0.06097 0.06489 0.07578 Alpha virt. eigenvalues -- 0.08083 0.08354 0.09270 0.11531 0.12308 Alpha virt. eigenvalues -- 0.12715 0.12956 0.13544 0.13660 0.14732 Alpha virt. eigenvalues -- 0.15411 0.16108 0.17283 0.18273 0.18541 Alpha virt. eigenvalues -- 0.19114 0.19596 0.20182 0.20474 0.20774 Alpha virt. eigenvalues -- 0.21137 0.21259 0.22387 0.24245 0.24878 Alpha virt. eigenvalues -- 0.25672 0.26379 0.26524 0.26694 0.28267 Alpha virt. eigenvalues -- 0.28806 0.29914 0.32516 0.33683 0.35202 Alpha virt. eigenvalues -- 0.35446 0.36522 0.39826 0.47511 0.48014 Alpha virt. eigenvalues -- 0.49519 0.50130 0.51984 0.52037 0.52974 Alpha virt. eigenvalues -- 0.53420 0.54631 0.54919 0.55678 0.56620 Alpha virt. eigenvalues -- 0.58878 0.59760 0.62020 0.62738 0.62932 Alpha virt. eigenvalues -- 0.64074 0.66668 0.66863 0.68123 0.68645 Alpha virt. eigenvalues -- 0.69371 0.74067 0.74859 0.75162 0.76347 Alpha virt. eigenvalues -- 0.77027 0.79654 0.80226 0.80486 0.81544 Alpha virt. eigenvalues -- 0.82537 0.83594 0.84982 0.85248 0.86324 Alpha virt. eigenvalues -- 0.86484 0.87803 0.88026 0.97459 1.00061 Alpha virt. eigenvalues -- 1.02738 1.06745 1.09339 1.10016 1.13258 Alpha virt. eigenvalues -- 1.14264 1.14741 1.15395 1.17107 1.23230 Alpha virt. eigenvalues -- 1.25157 1.27963 1.29814 1.30575 1.31239 Alpha virt. eigenvalues -- 1.31992 1.33658 1.34072 1.35729 1.41408 Alpha virt. eigenvalues -- 1.43203 1.47798 1.48680 1.50203 1.51573 Alpha virt. eigenvalues -- 1.55291 1.59341 1.61271 1.63244 1.66848 Alpha virt. eigenvalues -- 1.68957 1.71301 1.72107 1.77482 1.77921 Alpha virt. eigenvalues -- 1.79038 1.82794 1.87456 1.93989 1.96465 Alpha virt. eigenvalues -- 1.97918 1.99420 2.04961 2.10336 2.13544 Alpha virt. eigenvalues -- 2.18913 2.22309 2.28108 2.32438 2.34599 Alpha virt. eigenvalues -- 2.37047 2.49095 2.54257 2.58556 2.59831 Alpha virt. eigenvalues -- 2.60520 2.62537 2.64161 2.68998 2.71961 Alpha virt. eigenvalues -- 2.74682 2.76231 2.77924 2.78310 2.82902 Alpha virt. eigenvalues -- 2.84658 2.86691 2.86940 2.92886 2.97451 Alpha virt. eigenvalues -- 3.02716 3.05561 3.08672 3.10623 3.10867 Alpha virt. eigenvalues -- 3.13863 3.14766 3.18803 3.29788 3.31481 Alpha virt. eigenvalues -- 3.31587 3.33914 3.35283 3.36655 3.39368 Alpha virt. eigenvalues -- 3.42234 3.42807 3.47455 3.47721 3.48715 Alpha virt. eigenvalues -- 3.57326 3.58646 3.58808 3.59967 3.61031 Alpha virt. eigenvalues -- 3.64631 3.66992 3.68989 3.76792 3.77230 Alpha virt. eigenvalues -- 3.80980 3.81556 3.82032 3.91612 3.94326 Alpha virt. eigenvalues -- 3.95042 3.98793 4.02668 4.05200 4.07109 Alpha virt. eigenvalues -- 4.31685 4.52630 4.53074 4.73157 4.80677 Alpha virt. eigenvalues -- 4.85632 5.00333 5.00594 5.02407 5.09343 Alpha virt. eigenvalues -- 5.11069 5.27112 5.35703 5.36282 5.55511 Alpha virt. eigenvalues -- 5.95302 6.83650 6.94508 7.02597 7.28516 Alpha virt. eigenvalues -- 7.34211 23.61870 24.00230 24.01837 24.07301 Alpha virt. eigenvalues -- 24.13391 24.14504 35.71249 49.98870 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.757140 0.244682 -0.143523 0.056134 -0.008078 0.061657 2 C 0.244682 5.395223 0.081536 0.217005 -0.416805 0.276684 3 C -0.143523 0.081536 5.937530 -0.121830 0.274056 -0.447610 4 C 0.056134 0.217005 -0.121830 5.873267 0.194649 -0.008867 5 C -0.008078 -0.416805 0.274056 0.194649 5.447880 -0.139551 6 C 0.061657 0.276684 -0.447610 -0.008867 -0.139551 6.080162 7 C -0.127407 0.066099 0.256162 -0.432176 0.268804 0.001475 8 H -0.003080 -0.126744 0.003357 -0.010427 0.029577 -0.046676 9 H -0.000811 0.037288 -0.014913 0.026060 -0.102606 0.485478 10 O 0.000303 -0.013113 0.045065 -0.088991 0.446690 -0.339870 11 H -0.000046 0.003872 -0.020870 -0.072361 -0.007608 0.091373 12 H -0.000844 0.039383 -0.060652 0.504447 -0.139129 0.010337 13 H -0.003274 -0.129770 0.490928 -0.040971 0.031336 -0.014712 14 H 0.365842 -0.024152 0.053035 -0.004312 0.001759 -0.006846 15 H 0.366971 -0.025564 -0.039881 -0.005819 0.001819 -0.003857 7 8 9 10 11 12 1 N -0.127407 -0.003080 -0.000811 0.000303 -0.000046 -0.000844 2 C 0.066099 -0.126744 0.037288 -0.013113 0.003872 0.039383 3 C 0.256162 0.003357 -0.014913 0.045065 -0.020870 -0.060652 4 C -0.432176 -0.010427 0.026060 -0.088991 -0.072361 0.504447 5 C 0.268804 0.029577 -0.102606 0.446690 -0.007608 -0.139129 6 C 0.001475 -0.046676 0.485478 -0.339870 0.091373 0.010337 7 C 5.815632 0.492993 -0.087073 0.000592 -0.000229 -0.011721 8 H 0.492993 0.560859 -0.005806 -0.000558 0.000039 0.000083 9 H -0.087073 -0.005806 0.553287 0.002672 -0.000208 -0.000326 10 O 0.000592 -0.000558 0.002672 8.185925 0.275468 -0.006684 11 H -0.000229 0.000039 -0.000208 0.275468 0.417856 0.008315 12 H -0.011721 0.000083 -0.000326 -0.006684 0.008315 0.559151 13 H 0.005185 -0.000349 0.000088 -0.000511 -0.000071 -0.005789 14 H -0.042118 0.004993 -0.000031 -0.000015 0.000000 0.000027 15 H 0.050459 -0.000143 0.000025 -0.000014 0.000000 -0.000026 13 14 15 1 N -0.003274 0.365842 0.366971 2 C -0.129770 -0.024152 -0.025564 3 C 0.490928 0.053035 -0.039881 4 C -0.040971 -0.004312 -0.005819 5 C 0.031336 0.001759 0.001819 6 C -0.014712 -0.006846 -0.003857 7 C 0.005185 -0.042118 0.050459 8 H -0.000349 0.004993 -0.000143 9 H 0.000088 -0.000031 0.000025 10 O -0.000511 -0.000015 -0.000014 11 H -0.000071 0.000000 0.000000 12 H -0.005789 0.000027 -0.000026 13 H 0.561130 -0.000154 0.004968 14 H -0.000154 0.435880 -0.032057 15 H 0.004968 -0.032057 0.434803 Mulliken charges: 1 1 N -0.565666 2 C 0.374377 3 C -0.292390 4 C -0.085807 5 C 0.117206 6 C 0.000822 7 C -0.256677 8 H 0.101883 9 H 0.106876 10 O -0.506957 11 H 0.304471 12 H 0.103428 13 H 0.101967 14 H 0.248150 15 H 0.248316 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.069200 2 C 0.374377 3 C -0.190423 4 C 0.017622 5 C 0.117206 6 C 0.107698 7 C -0.154794 10 O -0.202486 Electronic spatial extent (au): = 973.6224 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4960 Y= -1.7732 Z= 1.3907 Tot= 2.7049 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7362 YY= -39.6703 ZZ= -52.5508 XY= -5.9131 XZ= -4.7383 YZ= -0.0510 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5829 YY= 4.6488 ZZ= -8.2317 XY= -5.9131 XZ= -4.7383 YZ= -0.0510 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.0154 YYY= -2.0793 ZZZ= 1.4631 XYY= 0.0448 XXY= -19.8778 XXZ= 16.3754 XZZ= 3.7572 YZZ= -0.3267 YYZ= 1.0868 XYZ= 0.0415 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -792.6480 YYYY= -281.0519 ZZZZ= -62.8113 XXXY= -66.7417 XXXZ= -56.2250 YYYX= -5.8065 YYYZ= -0.0929 ZZZX= -4.9471 ZZZY= -0.0462 XXYY= -157.3486 XXZZ= -175.4309 YYZZ= -69.8446 XXYZ= -0.5350 YYXZ= -3.4983 ZZXY= -1.1590 N-N= 3.445101961986D+02 E-N=-1.535668327774D+03 KE= 3.614625957263D+02 B after Tr= -0.002906 0.005893 -0.000380 Rot= 1.000000 -0.000582 -0.000081 -0.000279 Ang= -0.07 deg. Final structure in terms of initial Z-matrix: N C,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 H,7,B7,6,A6,5,D5,0 H,6,B8,5,A7,4,D6,0 O,5,B9,4,A8,3,D7,0 H,10,B10,5,A9,4,D8,0 H,4,B11,3,A10,2,D9,0 H,3,B12,2,A11,7,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.40739331 B2=1.39803683 B3=1.3915707 B4=1.39144512 B5=1.39165739 B6=1.3894393 B7=1.08452875 B8=1.08349211 B9=1.37868348 B10=0.9652125 B11=1.08487089 B12=1.08447825 B13=1.01183916 B14=1.01183842 A1=120.96389575 A2=121.00988598 A3=120.26727903 A4=119.34681731 A5=120.24537545 A6=119.33160241 A7=119.43570215 A8=122.81989827 A9=109.63463418 A10=119.65357491 A11=119.69424858 A12=113.8147067 A13=113.81188997 D1=176.73686275 D2=-0.04784051 D3=0.08547754 D4=-0.09655604 D5=-179.94498344 D6=179.77765881 D7=179.96541311 D8=0.03113365 D9=179.81506426 D10=-179.98630791 D11=155.15734839 D12=28.14593694 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C6H7N1O1\BESSELMAN\10-M ar-2023\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Ge om=Connectivity\\C6H7ON 4-aminophenol\\0,1\N,-0.0100726378,0.030417016 6,-0.0755480693\C,0.0016203631,-0.0276065515,1.3306000309\C,1.20575005 75,-0.0186471568,2.0408805353\C,1.2172433041,-0.00808529,3.4323636836\ C,0.0213112754,-0.0052619189,4.1436007279\C,-1.1849510929,-0.014911381 5,3.4496639313\C,-1.1930211932,-0.0252149097,2.0602862752\H,-2.1415785 969,-0.0317474568,1.5345498585\H,-2.1170446999,-0.0163898474,4.0020718 161\O,-0.028711841,0.0043646507,5.5213427761\H,0.8680089316,0.00902216 09,5.8784216632\H,2.1644324549,-0.0043062463,3.961290209\H,2.147109570 7,-0.0200193364,1.5024258335\H,-0.8406356109,-0.3681708218,-0.49401117 92\H,0.8162579446,-0.3625247804,-0.5075104581\\Version=ES64L-G16RevC.0 1\State=1-A\HF=-362.9515322\RMSD=6.185e-09\RMSF=1.346e-05\Dipole=0.689 2736,-0.5521088,-0.5937956\Quadrupole=3.6024716,-6.0371852,2.4347136,0 .0985887,4.369821,3.6339346\PG=C01 [X(C6H7N1O1)]\\@ The archive entry for this job was punched. If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France Job cpu time: 0 days 0 hours 23 minutes 57.5 seconds. Elapsed time: 0 days 0 hours 24 minutes 1.5 seconds. File lengths (MBytes): RWF= 96 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 10 11:04:03 2023. 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-1704971/33032/Gau-1407435.chk" -------------------- C6H7ON 4-aminophenol -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,-0.0100726378,0.0304170166,-0.0755480693 C,0,0.0016203631,-0.0276065515,1.3306000309 C,0,1.2057500575,-0.0186471568,2.0408805353 C,0,1.2172433041,-0.00808529,3.4323636836 C,0,0.0213112754,-0.0052619189,4.1436007279 C,0,-1.1849510929,-0.0149113815,3.4496639313 C,0,-1.1930211932,-0.0252149097,2.0602862752 H,0,-2.1415785969,-0.0317474568,1.5345498585 H,0,-2.1170446999,-0.0163898474,4.0020718161 O,0,-0.028711841,0.0043646507,5.5213427761 H,0,0.8680089316,0.0090221609,5.8784216632 H,0,2.1644324549,-0.0043062463,3.961290209 H,0,2.1471095707,-0.0200193364,1.5024258335 H,0,-0.8406356109,-0.3681708218,-0.4940111792 H,0,0.8162579446,-0.3625247804,-0.5075104581 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4074 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.0118 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0118 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.398 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.3999 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3916 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0845 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3914 calculate D2E/DX2 analytically ! ! R9 R(4,12) 1.0849 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3917 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.3787 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3894 calculate D2E/DX2 analytically ! ! R13 R(6,9) 1.0835 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0845 calculate D2E/DX2 analytically ! ! R15 R(10,11) 0.9652 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 113.8147 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 113.8119 calculate D2E/DX2 analytically ! ! A3 A(14,1,15) 109.9268 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.9639 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 120.9062 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 118.047 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.0099 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 119.6942 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 119.2959 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.2673 calculate D2E/DX2 analytically ! ! A11 A(3,4,12) 119.6536 calculate D2E/DX2 analytically ! ! A12 A(5,4,12) 120.079 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.3468 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 122.8199 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 117.8332 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 120.2454 calculate D2E/DX2 analytically ! ! A17 A(5,6,9) 119.4357 calculate D2E/DX2 analytically ! ! A18 A(7,6,9) 120.3188 calculate D2E/DX2 analytically ! ! A19 A(2,7,6) 121.0836 calculate D2E/DX2 analytically ! ! A20 A(2,7,8) 119.5848 calculate D2E/DX2 analytically ! ! A21 A(6,7,8) 119.3316 calculate D2E/DX2 analytically ! ! A22 A(5,10,11) 109.6346 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) 155.1573 calculate D2E/DX2 analytically ! ! D2 D(14,1,2,7) -28.2197 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 28.1459 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) -155.2311 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 176.7369 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,13) -3.2693 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) 0.0199 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,13) -179.9863 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,6) -176.7501 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,8) 3.2653 calculate D2E/DX2 analytically ! ! D11 D(3,2,7,6) -0.0311 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,8) 179.9842 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0478 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,12) 179.8151 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,5) 179.9583 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,12) -0.1788 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0855 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,10) 179.9654 calculate D2E/DX2 analytically ! ! D19 D(12,4,5,6) -179.7768 calculate D2E/DX2 analytically ! ! D20 D(12,4,5,10) 0.1031 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,7) -0.0966 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,9) 179.7777 calculate D2E/DX2 analytically ! ! D23 D(10,5,6,7) -179.9825 calculate D2E/DX2 analytically ! ! D24 D(10,5,6,9) -0.1082 calculate D2E/DX2 analytically ! ! D25 D(4,5,10,11) 0.0311 calculate D2E/DX2 analytically ! ! D26 D(6,5,10,11) 179.9128 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,2) 0.0703 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,8) -179.945 calculate D2E/DX2 analytically ! ! D29 D(9,6,7,2) -179.8028 calculate D2E/DX2 analytically ! ! D30 D(9,6,7,8) 0.1819 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 7 0 -0.010073 0.030417 -0.075548 2 6 0 0.001620 -0.027607 1.330600 3 6 0 1.205750 -0.018647 2.040881 4 6 0 1.217243 -0.008085 3.432364 5 6 0 0.021311 -0.005262 4.143601 6 6 0 -1.184951 -0.014911 3.449664 7 6 0 -1.193021 -0.025215 2.060286 8 1 0 -2.141579 -0.031747 1.534550 9 1 0 -2.117045 -0.016390 4.002072 10 8 0 -0.028712 0.004365 5.521343 11 1 0 0.868009 0.009022 5.878422 12 1 0 2.164432 -0.004306 3.961290 13 1 0 2.147110 -0.020019 1.502426 14 1 0 -0.840636 -0.368171 -0.494011 15 1 0 0.816258 -0.362525 -0.507510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.407393 0.000000 3 C 2.441291 1.398037 0.000000 4 C 3.716616 2.428071 1.391571 0.000000 5 C 4.219416 2.813158 2.413401 1.391445 0.000000 6 C 3.716115 2.428692 2.774912 2.402266 1.391657 7 C 2.442182 1.399863 2.398859 2.773493 2.411473 8 H 2.672003 2.152885 3.385432 3.857971 3.389091 9 H 4.590044 3.409638 3.858399 3.382619 2.143063 10 O 5.596983 4.190974 3.692972 2.432364 1.378683 11 H 6.018408 4.629757 3.852474 2.470922 1.930467 12 H 4.585383 3.405705 2.146451 1.084871 2.150862 13 H 2.673197 2.152372 1.084478 2.142301 3.390434 14 H 1.011839 2.038280 3.276513 4.447578 4.730972 15 H 1.011838 2.038248 2.600818 3.976056 4.732062 6 7 8 9 10 6 C 0.000000 7 C 1.389439 0.000000 8 H 2.140813 1.084529 0.000000 9 H 1.083492 2.150448 2.467692 0.000000 10 O 2.372575 3.651767 4.512209 2.582586 0.000000 11 H 3.180264 4.339029 5.284742 3.525887 0.965212 12 H 3.388251 3.858335 4.942828 4.281688 2.691416 13 H 3.859325 3.386401 4.288825 4.942798 4.570174 14 H 3.974408 2.601198 2.433247 4.686975 6.081323 15 H 4.448022 3.277890 3.609463 5.390770 6.098824 11 12 13 14 15 11 H 0.000000 12 H 2.314365 0.000000 13 H 4.559197 2.458976 0.000000 14 H 6.608301 5.386329 3.610207 0.000000 15 H 6.396941 4.681461 2.434814 1.656958 0.000000 Stoichiometry C6H7NO Framework group C1[X(C6H7NO)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.803527 -0.019601 -0.082573 2 6 0 -1.398146 -0.007648 -0.008301 3 6 0 -0.667829 -1.199762 -0.005680 4 6 0 0.723682 -1.188035 -0.000157 5 6 0 1.414862 0.019602 0.001860 6 6 0 0.700842 1.214123 0.000111 7 6 0 -0.688503 1.199007 -0.005635 8 1 0 -1.230025 2.138663 -0.007835 9 1 0 1.237576 2.155316 0.005340 10 8 0 2.791598 0.092610 0.007986 11 1 0 3.163610 -0.798029 0.009970 12 1 0 1.268338 -2.126262 0.004829 13 1 0 -1.190491 -2.149980 -0.007871 14 1 0 -3.240370 0.804896 0.308824 15 1 0 -3.226172 -0.852001 0.307682 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6105087 1.4738258 1.1686983 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 274 symmetry adapted cartesian basis functions of A symmetry. There are 258 symmetry adapted basis functions of A symmetry. 258 basis functions, 392 primitive gaussians, 274 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.5101961986 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 N 1 1.8300 1.100 -2.803527 -0.019601 -0.082573 2 C 2 1.9255 1.100 -1.398146 -0.007648 -0.008301 3 C 3 1.9255 1.100 -0.667829 -1.199762 -0.005680 4 C 4 1.9255 1.100 0.723682 -1.188035 -0.000157 5 C 5 1.9255 1.100 1.414862 0.019602 0.001860 6 C 6 1.9255 1.100 0.700842 1.214123 0.000111 7 C 7 1.9255 1.100 -0.688503 1.199007 -0.005635 8 H 8 1.4430 1.100 -1.230025 2.138663 -0.007835 9 H 9 1.4430 1.100 1.237576 2.155316 0.005340 10 O 10 1.7500 1.100 2.791598 0.092610 0.007986 11 H 11 1.4430 1.100 3.163610 -0.798029 0.009970 12 H 12 1.4430 1.100 1.268338 -2.126262 0.004829 13 H 13 1.4430 1.100 -1.190491 -2.149980 -0.007871 14 H 14 1.4430 1.100 -3.240370 0.804896 0.308824 15 H 15 1.4430 1.100 -3.226172 -0.852001 0.307682 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 258 RedAO= T EigKep= 2.37D-06 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Initial guess from the checkpoint file: "/scratch/webmo-1704971/33032/Gau-1407435.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 4984563. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 826 488. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 959 30. Error on total polarization charges = 0.01500 SCF Done: E(RB3LYP) = -362.951532170 A.U. after 1 cycles NFock= 1 Conv=0.46D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 258 NBasis= 258 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 258 NOA= 29 NOB= 29 NVA= 229 NVB= 229 **** Warning!!: The largest alpha MO coefficient is 0.16670994D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.38D-14 2.08D-09 XBig12= 1.41D+02 6.88D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.38D-14 2.08D-09 XBig12= 2.89D+01 1.09D+00. 45 vectors produced by pass 2 Test12= 1.38D-14 2.08D-09 XBig12= 3.32D-01 9.09D-02. 45 vectors produced by pass 3 Test12= 1.38D-14 2.08D-09 XBig12= 1.18D-03 5.38D-03. 45 vectors produced by pass 4 Test12= 1.38D-14 2.08D-09 XBig12= 2.59D-06 2.72D-04. 38 vectors produced by pass 5 Test12= 1.38D-14 2.08D-09 XBig12= 5.33D-09 9.32D-06. 15 vectors produced by pass 6 Test12= 1.38D-14 2.08D-09 XBig12= 1.32D-11 5.34D-07. 3 vectors produced by pass 7 Test12= 1.38D-14 2.08D-09 XBig12= 1.75D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 281 with 48 vectors. Isotropic polarizability for W= 0.000000 114.61 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15569 -14.31757 -10.23114 -10.21226 -10.17729 Alpha occ. eigenvalues -- -10.17491 -10.17463 -10.17426 -1.06177 -0.92020 Alpha occ. eigenvalues -- -0.84400 -0.75657 -0.72887 -0.63413 -0.60869 Alpha occ. eigenvalues -- -0.55270 -0.52216 -0.50762 -0.45820 -0.44428 Alpha occ. eigenvalues -- -0.42871 -0.41850 -0.40824 -0.38551 -0.37073 Alpha occ. eigenvalues -- -0.34784 -0.29871 -0.26397 -0.20399 Alpha virt. eigenvalues -- -0.02259 0.00280 0.00479 0.00949 0.02540 Alpha virt. eigenvalues -- 0.03261 0.04932 0.06097 0.06489 0.07578 Alpha virt. eigenvalues -- 0.08083 0.08354 0.09270 0.11531 0.12308 Alpha virt. eigenvalues -- 0.12715 0.12956 0.13544 0.13660 0.14732 Alpha virt. eigenvalues -- 0.15411 0.16108 0.17283 0.18273 0.18541 Alpha virt. eigenvalues -- 0.19114 0.19596 0.20182 0.20474 0.20774 Alpha virt. eigenvalues -- 0.21137 0.21259 0.22387 0.24245 0.24878 Alpha virt. eigenvalues -- 0.25672 0.26379 0.26524 0.26694 0.28267 Alpha virt. eigenvalues -- 0.28806 0.29914 0.32516 0.33683 0.35202 Alpha virt. eigenvalues -- 0.35446 0.36522 0.39826 0.47511 0.48014 Alpha virt. eigenvalues -- 0.49519 0.50130 0.51984 0.52037 0.52974 Alpha virt. eigenvalues -- 0.53420 0.54631 0.54919 0.55678 0.56620 Alpha virt. eigenvalues -- 0.58878 0.59760 0.62020 0.62738 0.62932 Alpha virt. eigenvalues -- 0.64074 0.66668 0.66863 0.68123 0.68645 Alpha virt. eigenvalues -- 0.69371 0.74067 0.74859 0.75162 0.76347 Alpha virt. eigenvalues -- 0.77027 0.79654 0.80226 0.80486 0.81544 Alpha virt. eigenvalues -- 0.82537 0.83594 0.84982 0.85248 0.86324 Alpha virt. eigenvalues -- 0.86484 0.87803 0.88026 0.97459 1.00061 Alpha virt. eigenvalues -- 1.02738 1.06745 1.09339 1.10016 1.13258 Alpha virt. eigenvalues -- 1.14264 1.14741 1.15395 1.17107 1.23230 Alpha virt. eigenvalues -- 1.25157 1.27963 1.29814 1.30575 1.31239 Alpha virt. eigenvalues -- 1.31992 1.33658 1.34072 1.35729 1.41408 Alpha virt. eigenvalues -- 1.43203 1.47798 1.48680 1.50203 1.51573 Alpha virt. eigenvalues -- 1.55291 1.59341 1.61271 1.63244 1.66848 Alpha virt. eigenvalues -- 1.68957 1.71301 1.72107 1.77482 1.77921 Alpha virt. eigenvalues -- 1.79038 1.82794 1.87456 1.93989 1.96465 Alpha virt. eigenvalues -- 1.97918 1.99420 2.04961 2.10336 2.13544 Alpha virt. eigenvalues -- 2.18913 2.22309 2.28108 2.32438 2.34599 Alpha virt. eigenvalues -- 2.37047 2.49095 2.54257 2.58556 2.59831 Alpha virt. eigenvalues -- 2.60520 2.62537 2.64161 2.68998 2.71961 Alpha virt. eigenvalues -- 2.74682 2.76231 2.77924 2.78310 2.82902 Alpha virt. eigenvalues -- 2.84658 2.86691 2.86940 2.92886 2.97451 Alpha virt. eigenvalues -- 3.02716 3.05561 3.08672 3.10623 3.10867 Alpha virt. eigenvalues -- 3.13863 3.14766 3.18803 3.29788 3.31481 Alpha virt. eigenvalues -- 3.31587 3.33914 3.35283 3.36655 3.39368 Alpha virt. eigenvalues -- 3.42234 3.42807 3.47455 3.47721 3.48715 Alpha virt. eigenvalues -- 3.57326 3.58646 3.58808 3.59967 3.61031 Alpha virt. eigenvalues -- 3.64631 3.66992 3.68989 3.76792 3.77230 Alpha virt. eigenvalues -- 3.80980 3.81556 3.82032 3.91612 3.94326 Alpha virt. eigenvalues -- 3.95042 3.98793 4.02668 4.05200 4.07109 Alpha virt. eigenvalues -- 4.31685 4.52630 4.53074 4.73157 4.80677 Alpha virt. eigenvalues -- 4.85632 5.00333 5.00594 5.02407 5.09343 Alpha virt. eigenvalues -- 5.11069 5.27112 5.35703 5.36282 5.55511 Alpha virt. eigenvalues -- 5.95302 6.83650 6.94508 7.02597 7.28516 Alpha virt. eigenvalues -- 7.34211 23.61870 24.00230 24.01837 24.07301 Alpha virt. eigenvalues -- 24.13391 24.14504 35.71249 49.98870 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.757140 0.244682 -0.143523 0.056134 -0.008078 0.061657 2 C 0.244682 5.395222 0.081536 0.217005 -0.416805 0.276684 3 C -0.143523 0.081536 5.937531 -0.121830 0.274056 -0.447610 4 C 0.056134 0.217005 -0.121830 5.873267 0.194648 -0.008867 5 C -0.008078 -0.416805 0.274056 0.194648 5.447881 -0.139551 6 C 0.061657 0.276684 -0.447610 -0.008867 -0.139551 6.080162 7 C -0.127407 0.066099 0.256162 -0.432176 0.268804 0.001475 8 H -0.003080 -0.126744 0.003357 -0.010427 0.029577 -0.046676 9 H -0.000811 0.037288 -0.014913 0.026060 -0.102606 0.485478 10 O 0.000303 -0.013113 0.045065 -0.088991 0.446690 -0.339870 11 H -0.000046 0.003872 -0.020870 -0.072361 -0.007608 0.091373 12 H -0.000844 0.039383 -0.060652 0.504447 -0.139129 0.010337 13 H -0.003274 -0.129770 0.490928 -0.040971 0.031336 -0.014712 14 H 0.365842 -0.024152 0.053035 -0.004312 0.001759 -0.006846 15 H 0.366971 -0.025564 -0.039881 -0.005819 0.001819 -0.003857 7 8 9 10 11 12 1 N -0.127407 -0.003080 -0.000811 0.000303 -0.000046 -0.000844 2 C 0.066099 -0.126744 0.037288 -0.013113 0.003872 0.039383 3 C 0.256162 0.003357 -0.014913 0.045065 -0.020870 -0.060652 4 C -0.432176 -0.010427 0.026060 -0.088991 -0.072361 0.504447 5 C 0.268804 0.029577 -0.102606 0.446690 -0.007608 -0.139129 6 C 0.001475 -0.046676 0.485478 -0.339870 0.091373 0.010337 7 C 5.815632 0.492993 -0.087073 0.000592 -0.000229 -0.011721 8 H 0.492993 0.560859 -0.005806 -0.000558 0.000039 0.000083 9 H -0.087073 -0.005806 0.553287 0.002672 -0.000208 -0.000326 10 O 0.000592 -0.000558 0.002672 8.185925 0.275468 -0.006684 11 H -0.000229 0.000039 -0.000208 0.275468 0.417856 0.008315 12 H -0.011721 0.000083 -0.000326 -0.006684 0.008315 0.559150 13 H 0.005185 -0.000349 0.000088 -0.000511 -0.000071 -0.005789 14 H -0.042118 0.004993 -0.000031 -0.000015 0.000000 0.000027 15 H 0.050459 -0.000143 0.000025 -0.000014 0.000000 -0.000026 13 14 15 1 N -0.003274 0.365842 0.366971 2 C -0.129770 -0.024152 -0.025564 3 C 0.490928 0.053035 -0.039881 4 C -0.040971 -0.004312 -0.005819 5 C 0.031336 0.001759 0.001819 6 C -0.014712 -0.006846 -0.003857 7 C 0.005185 -0.042118 0.050459 8 H -0.000349 0.004993 -0.000143 9 H 0.000088 -0.000031 0.000025 10 O -0.000511 -0.000015 -0.000014 11 H -0.000071 0.000000 0.000000 12 H -0.005789 0.000027 -0.000026 13 H 0.561130 -0.000154 0.004968 14 H -0.000154 0.435880 -0.032057 15 H 0.004968 -0.032057 0.434803 Mulliken charges: 1 1 N -0.565666 2 C 0.374377 3 C -0.292390 4 C -0.085807 5 C 0.117205 6 C 0.000823 7 C -0.256677 8 H 0.101883 9 H 0.106876 10 O -0.506957 11 H 0.304471 12 H 0.103428 13 H 0.101967 14 H 0.248150 15 H 0.248316 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.069201 2 C 0.374377 3 C -0.190422 4 C 0.017621 5 C 0.117205 6 C 0.107698 7 C -0.154794 10 O -0.202486 APT charges: 1 1 N -0.869741 2 C 0.567741 3 C -0.107725 4 C -0.075547 5 C 0.611013 6 C -0.055465 7 C -0.097783 8 H 0.042324 9 H 0.061379 10 O -0.958903 11 H 0.348881 12 H 0.046189 13 H 0.042647 14 H 0.222809 15 H 0.222180 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.424753 2 C 0.567741 3 C -0.065078 4 C -0.029358 5 C 0.611013 6 C 0.005915 7 C -0.055458 10 O -0.610021 Electronic spatial extent (au): = 973.6224 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4960 Y= -1.7732 Z= 1.3907 Tot= 2.7049 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7362 YY= -39.6703 ZZ= -52.5508 XY= -5.9131 XZ= -4.7383 YZ= -0.0510 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5829 YY= 4.6488 ZZ= -8.2317 XY= -5.9131 XZ= -4.7383 YZ= -0.0510 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.0154 YYY= -2.0793 ZZZ= 1.4631 XYY= 0.0448 XXY= -19.8779 XXZ= 16.3754 XZZ= 3.7572 YZZ= -0.3267 YYZ= 1.0868 XYZ= 0.0415 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -792.6481 YYYY= -281.0519 ZZZZ= -62.8113 XXXY= -66.7417 XXXZ= -56.2250 YYYX= -5.8065 YYYZ= -0.0929 ZZZX= -4.9471 ZZZY= -0.0462 XXYY= -157.3486 XXZZ= -175.4309 YYZZ= -69.8446 XXYZ= -0.5350 YYXZ= -3.4983 ZZXY= -1.1590 N-N= 3.445101961986D+02 E-N=-1.535668327297D+03 KE= 3.614625956726D+02 Exact polarizability: 151.620 -0.687 123.014 1.402 0.002 69.187 Approx polarizability: 173.348 -0.378 148.181 1.433 0.004 77.852 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -16.7241 -0.8253 -0.0010 -0.0006 -0.0006 7.3801 Low frequencies --- 149.4824 267.7823 280.5874 Diagonal vibrational polarizability: 49.3620359 17.4187862 77.4649746 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 -- 149.4629 267.7820 280.5177 Red. masses -- 5.0517 1.0413 1.1089 Frc consts -- 0.0665 0.0440 0.0514 IR Inten -- 4.1232 42.6549 159.0938 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.00 0.31 -0.00 0.04 0.00 0.00 0.00 -0.00 2 6 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.00 3 6 0.00 0.00 -0.18 -0.00 0.00 0.03 -0.00 0.00 0.01 4 6 0.00 -0.00 -0.18 -0.00 0.00 0.01 0.00 -0.00 -0.02 5 6 0.00 -0.00 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 6 6 0.00 -0.00 -0.17 0.00 0.00 -0.01 -0.00 -0.00 0.03 7 6 0.00 -0.00 -0.18 0.00 0.00 -0.03 0.00 0.00 -0.00 8 1 0.00 -0.00 -0.20 0.00 0.00 -0.07 0.00 0.00 -0.00 9 1 0.00 0.00 -0.18 0.00 -0.00 -0.03 0.00 -0.00 0.06 10 8 -0.00 0.00 0.30 -0.00 -0.00 0.01 0.00 0.00 -0.08 11 1 -0.00 0.00 0.40 -0.00 -0.00 -0.07 -0.00 0.00 0.99 12 1 0.00 -0.00 -0.20 -0.00 -0.00 0.03 -0.00 -0.00 -0.07 13 1 -0.00 0.00 -0.19 -0.00 0.00 0.07 -0.00 0.00 0.01 14 1 0.09 0.00 0.42 -0.03 -0.28 0.64 -0.00 -0.02 0.05 15 1 0.09 0.00 0.43 0.03 -0.28 -0.64 0.00 -0.02 -0.06 4 5 6 A A A Frequencies -- 328.2953 355.9505 424.1263 Red. masses -- 3.9751 5.1995 2.9766 Frc consts -- 0.2524 0.3881 0.3155 IR Inten -- 6.1743 8.8141 2.8187 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.27 -0.00 -0.02 0.00 0.15 -0.00 0.00 0.00 2 6 -0.00 -0.11 0.00 0.00 -0.00 -0.26 -0.00 0.01 -0.00 3 6 -0.02 -0.13 0.00 0.00 0.00 -0.20 -0.00 0.00 -0.21 4 6 0.03 -0.13 -0.00 -0.00 -0.00 0.21 -0.00 -0.01 0.21 5 6 0.00 -0.09 -0.00 -0.00 -0.00 0.27 0.00 -0.01 -0.01 6 6 -0.03 -0.12 0.00 -0.00 -0.00 0.21 0.00 -0.01 -0.21 7 6 0.02 -0.13 -0.00 0.00 -0.00 -0.20 0.00 0.00 0.21 8 1 0.00 -0.14 -0.02 0.00 -0.00 -0.27 0.01 0.01 0.44 9 1 -0.02 -0.13 -0.00 -0.00 0.00 0.26 0.01 -0.01 -0.43 10 8 -0.02 0.26 0.00 0.00 0.00 -0.18 -0.00 0.01 -0.01 11 1 0.27 0.38 -0.01 0.00 0.00 -0.26 0.01 0.02 0.18 12 1 0.02 -0.13 -0.00 -0.00 -0.00 0.29 -0.01 -0.01 0.45 13 1 -0.00 -0.14 0.02 0.00 0.00 -0.26 -0.01 0.01 -0.43 14 1 0.28 0.38 0.10 0.14 -0.01 0.35 -0.01 -0.04 0.09 15 1 -0.29 0.38 -0.10 0.14 0.01 0.34 0.01 -0.04 -0.09 7 8 9 A A A Frequencies -- 436.9153 473.6648 512.9052 Red. masses -- 3.2141 7.6114 2.0817 Frc consts -- 0.3615 1.0061 0.3227 IR Inten -- 9.0860 0.9688 83.2806 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.14 -0.00 -0.38 0.00 -0.01 0.02 0.00 -0.02 2 6 -0.01 0.16 -0.00 -0.29 -0.01 -0.00 -0.01 0.00 0.20 3 6 -0.07 0.13 0.01 -0.04 0.12 0.00 -0.00 -0.00 -0.04 4 6 -0.06 -0.14 -0.01 0.03 0.13 0.00 -0.00 0.00 -0.03 5 6 0.01 -0.16 0.00 0.29 0.01 -0.00 0.00 -0.00 0.22 6 6 0.06 -0.14 0.01 0.03 -0.11 0.00 -0.00 -0.00 -0.04 7 6 0.06 0.12 -0.01 -0.04 -0.14 0.00 -0.00 0.00 -0.04 8 1 0.21 0.21 -0.00 0.12 -0.04 0.01 -0.00 -0.00 -0.44 9 1 0.23 -0.24 0.02 -0.18 0.01 0.00 -0.00 0.00 -0.46 10 8 -0.01 0.17 0.00 0.38 -0.01 0.00 0.00 0.00 -0.04 11 1 0.30 0.30 -0.01 0.34 -0.03 0.00 0.00 -0.00 -0.08 12 1 -0.23 -0.24 -0.02 -0.15 0.03 0.00 -0.00 -0.00 -0.45 13 1 -0.21 0.20 0.00 0.15 0.01 0.02 -0.00 0.00 -0.45 14 1 -0.25 -0.24 -0.08 -0.35 0.01 0.02 -0.10 0.01 -0.18 15 1 0.24 -0.23 0.08 -0.38 0.01 0.01 -0.10 -0.01 -0.18 10 11 12 A A A Frequencies -- 659.4591 666.0196 721.5179 Red. masses -- 6.8156 1.6268 3.4122 Frc consts -- 1.7464 0.4252 1.0466 IR Inten -- 0.4128 467.9197 65.4992 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.08 -0.00 -0.11 -0.00 -0.12 -0.09 -0.00 -0.08 2 6 -0.00 0.09 0.00 0.02 -0.00 -0.03 0.01 -0.00 0.26 3 6 0.30 0.19 -0.00 0.03 0.01 0.06 0.04 0.01 -0.11 4 6 0.30 -0.17 0.00 0.03 -0.01 -0.04 0.04 -0.01 0.13 5 6 0.00 -0.09 0.00 -0.01 0.00 0.07 -0.01 -0.00 -0.25 6 6 -0.29 -0.18 -0.00 0.03 0.02 -0.04 0.04 0.01 0.13 7 6 -0.30 0.18 0.00 0.03 -0.01 0.06 0.04 -0.01 -0.12 8 1 -0.22 0.22 -0.01 0.03 -0.01 0.01 0.05 -0.00 -0.47 9 1 -0.23 -0.22 -0.00 0.06 0.00 -0.19 0.07 -0.00 0.33 10 8 0.00 -0.10 0.00 -0.05 -0.00 -0.00 -0.06 -0.00 0.02 11 1 -0.08 -0.13 -0.00 -0.03 0.01 -0.01 -0.04 0.01 0.06 12 1 0.23 -0.21 0.00 0.06 0.00 -0.20 0.07 0.01 0.31 13 1 0.24 0.23 0.01 0.03 0.00 0.01 0.05 0.00 -0.47 14 1 0.08 0.12 0.02 0.26 -0.11 0.59 0.02 -0.07 0.23 15 1 -0.09 0.12 -0.01 0.25 0.12 0.59 0.02 0.07 0.23 13 14 15 A A A Frequencies -- 773.5207 806.9934 838.8816 Red. masses -- 2.9948 1.2712 1.8634 Frc consts -- 1.0558 0.4878 0.7726 IR Inten -- 9.5026 6.1015 127.1691 Atom AN X Y Z X Y Z X Y Z 1 7 0.16 0.00 -0.07 0.00 -0.00 -0.01 -0.01 0.00 -0.05 2 6 0.06 0.00 0.03 0.00 0.00 0.02 0.02 -0.00 0.15 3 6 -0.13 -0.04 0.01 -0.00 -0.00 -0.08 -0.02 -0.03 -0.07 4 6 -0.13 0.00 0.03 -0.00 -0.00 -0.09 -0.01 -0.03 -0.07 5 6 0.03 0.00 -0.06 0.00 -0.00 0.02 -0.00 0.00 0.12 6 6 -0.14 -0.01 0.03 -0.00 0.00 0.06 -0.01 0.03 -0.10 7 6 -0.14 0.03 0.01 -0.00 0.00 0.06 -0.02 0.03 -0.11 8 1 -0.25 -0.03 -0.19 -0.01 -0.00 -0.43 -0.05 0.02 0.56 9 1 -0.24 0.05 -0.04 0.00 0.00 -0.42 -0.00 0.02 0.57 10 8 0.20 0.00 0.01 0.01 0.00 -0.00 0.03 0.00 -0.02 11 1 0.16 -0.02 0.01 0.01 0.00 0.03 0.03 -0.00 -0.04 12 1 -0.23 -0.05 -0.08 -0.01 -0.00 0.58 0.00 -0.02 0.40 13 1 -0.24 0.03 -0.22 -0.01 0.00 0.52 -0.05 -0.02 0.33 14 1 0.36 -0.06 0.33 0.02 0.00 -0.00 0.02 -0.03 0.08 15 1 0.36 0.07 0.33 0.01 0.01 0.04 0.02 0.03 0.07 16 17 18 A A A Frequencies -- 856.5598 929.6910 948.9515 Red. masses -- 5.4861 1.3783 1.3345 Frc consts -- 2.3715 0.7019 0.7081 IR Inten -- 17.1505 0.5865 0.0192 Atom AN X Y Z X Y Z X Y Z 1 7 -0.17 -0.00 0.03 0.00 -0.00 -0.02 -0.00 -0.00 0.00 2 6 0.02 -0.00 -0.05 0.00 0.00 0.04 -0.00 0.00 -0.01 3 6 -0.04 -0.29 0.02 -0.00 0.00 -0.12 0.00 0.00 -0.06 4 6 0.08 -0.28 0.03 -0.01 0.00 0.11 -0.00 -0.00 0.05 5 6 -0.05 -0.00 -0.03 0.00 -0.00 -0.04 -0.00 -0.00 0.02 6 6 0.07 0.28 0.03 -0.00 -0.00 0.05 0.00 0.00 -0.11 7 6 -0.05 0.29 0.03 -0.00 -0.00 -0.05 -0.00 0.00 0.11 8 1 -0.21 0.21 -0.12 -0.00 -0.00 0.28 -0.00 -0.00 -0.63 9 1 0.28 0.17 -0.17 -0.00 -0.00 -0.30 0.01 -0.00 0.63 10 8 0.15 0.00 0.01 0.00 0.00 0.01 -0.00 0.00 -0.00 11 1 0.11 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 12 1 0.28 -0.17 -0.14 -0.01 -0.00 -0.60 -0.00 -0.00 -0.28 13 1 -0.19 -0.21 -0.07 0.00 -0.00 0.66 0.00 -0.00 0.32 14 1 -0.24 0.02 -0.10 0.01 -0.01 0.01 0.01 0.01 -0.01 15 1 -0.25 -0.02 -0.10 0.00 0.01 0.02 -0.01 -0.00 0.00 19 20 21 A A A Frequencies -- 1024.3120 1089.4670 1145.2898 Red. masses -- 2.6322 1.5034 1.2295 Frc consts -- 1.6271 1.0514 0.9502 IR Inten -- 0.3819 17.3407 29.0068 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 0.01 0.00 -0.07 0.00 0.00 -0.06 -0.00 2 6 -0.01 0.00 -0.00 -0.00 -0.11 0.00 -0.00 -0.03 0.00 3 6 0.02 0.18 -0.00 0.04 0.08 0.00 -0.06 0.02 -0.00 4 6 0.02 -0.20 0.00 -0.05 0.05 -0.00 0.05 -0.01 0.00 5 6 -0.02 -0.00 -0.00 0.00 -0.06 0.00 0.01 0.00 0.00 6 6 0.02 0.20 0.00 0.05 0.05 0.00 -0.05 -0.01 -0.00 7 6 0.02 -0.18 -0.00 -0.04 0.07 -0.00 0.07 0.03 0.00 8 1 -0.26 -0.35 0.01 -0.19 -0.00 0.01 0.44 0.24 -0.00 9 1 -0.31 0.39 -0.01 0.35 -0.11 -0.00 -0.33 0.15 0.00 10 8 0.01 -0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 11 1 0.04 0.01 -0.00 0.20 0.08 0.00 -0.06 -0.03 -0.00 12 1 -0.29 -0.38 -0.00 -0.34 -0.11 0.00 0.28 0.12 -0.00 13 1 -0.26 0.34 0.01 0.18 0.01 -0.01 -0.42 0.21 0.00 14 1 -0.01 0.01 -0.04 0.51 0.15 0.11 0.36 0.09 0.08 15 1 -0.01 -0.01 -0.04 -0.51 0.14 -0.11 -0.36 0.08 -0.07 22 23 24 A A A Frequencies -- 1182.5315 1191.8829 1256.7546 Red. masses -- 1.4431 1.1562 2.7883 Frc consts -- 1.1890 0.9677 2.5947 IR Inten -- 243.9854 38.7262 181.5732 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.02 -0.00 0.00 0.01 0.00 -0.02 -0.01 0.00 2 6 -0.00 -0.01 0.00 0.01 -0.01 -0.00 0.07 0.02 -0.00 3 6 -0.01 -0.03 -0.00 -0.06 0.03 -0.00 -0.04 -0.08 0.00 4 6 0.01 0.04 -0.00 0.05 0.04 0.00 0.03 -0.00 0.00 5 6 0.10 -0.09 0.00 0.01 -0.04 0.00 0.31 0.09 0.00 6 6 -0.02 0.05 -0.00 0.02 0.00 0.00 0.06 -0.07 0.00 7 6 0.01 0.05 0.00 -0.04 -0.02 -0.00 -0.08 0.05 -0.00 8 1 0.05 0.08 -0.00 -0.41 -0.24 0.00 -0.34 -0.09 0.00 9 1 -0.46 0.31 -0.00 0.30 -0.15 -0.00 -0.10 0.04 -0.00 10 8 -0.09 -0.05 -0.00 -0.02 -0.02 -0.00 -0.13 0.02 -0.00 11 1 0.69 0.28 0.00 0.30 0.11 0.00 -0.44 -0.11 -0.00 12 1 -0.04 0.01 0.00 0.49 0.30 0.00 -0.42 -0.28 -0.00 13 1 0.20 -0.15 -0.00 -0.41 0.22 0.00 -0.47 0.14 0.00 14 1 -0.10 -0.03 -0.03 -0.05 -0.02 -0.02 -0.01 0.00 -0.00 15 1 0.12 -0.03 0.03 0.03 -0.01 0.01 -0.12 0.02 -0.03 25 26 27 A A A Frequencies -- 1277.7297 1346.7797 1367.5792 Red. masses -- 4.3101 3.5071 1.3099 Frc consts -- 4.1459 3.7479 1.4434 IR Inten -- 66.7810 27.4112 26.6500 Atom AN X Y Z X Y Z X Y Z 1 7 -0.20 -0.00 0.02 0.00 -0.05 0.00 -0.00 0.03 0.00 2 6 0.41 0.00 -0.01 -0.01 0.23 0.00 0.01 -0.05 -0.00 3 6 0.11 -0.00 0.00 0.16 -0.07 0.00 0.06 -0.04 0.00 4 6 -0.12 0.09 -0.00 -0.19 -0.10 -0.00 0.02 0.02 0.00 5 6 -0.10 -0.03 -0.00 -0.02 0.15 -0.00 -0.02 0.09 -0.00 6 6 -0.11 -0.08 -0.00 0.18 -0.09 0.00 -0.04 0.03 -0.00 7 6 0.11 0.02 0.00 -0.15 -0.09 -0.00 -0.05 -0.05 0.00 8 1 -0.30 -0.24 -0.01 0.06 0.03 0.00 0.46 0.24 -0.00 9 1 -0.35 0.04 -0.00 -0.26 0.16 0.00 0.36 -0.20 0.00 10 8 0.06 -0.00 0.00 -0.01 -0.03 -0.00 -0.01 -0.04 -0.00 11 1 0.15 0.03 0.00 0.42 0.17 0.00 0.38 0.13 0.00 12 1 -0.22 0.06 -0.00 0.37 0.22 0.00 -0.32 -0.17 -0.00 13 1 -0.24 0.21 -0.01 0.00 0.01 -0.00 -0.40 0.21 0.00 14 1 -0.35 -0.02 -0.09 0.36 0.10 0.09 -0.14 -0.03 -0.03 15 1 -0.34 0.01 -0.09 -0.35 0.09 -0.09 0.13 -0.03 0.02 28 29 30 A A A Frequencies -- 1484.8188 1539.5911 1633.1606 Red. masses -- 2.7515 2.4923 5.7626 Frc consts -- 3.5740 3.4807 9.0557 IR Inten -- 28.4491 356.6106 1.7358 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.06 0.00 -0.04 0.01 0.01 0.00 0.05 -0.00 2 6 0.02 0.19 -0.00 0.17 -0.03 -0.00 -0.05 -0.32 0.00 3 6 -0.15 -0.03 -0.00 -0.08 0.11 -0.00 -0.02 0.16 -0.00 4 6 0.12 -0.04 0.00 -0.12 -0.11 -0.00 -0.13 -0.21 -0.00 5 6 0.00 0.16 -0.00 0.17 -0.01 0.00 0.02 0.36 0.00 6 6 -0.16 -0.02 -0.00 -0.09 0.10 -0.00 0.02 -0.19 -0.00 7 6 0.14 -0.05 0.00 -0.09 -0.08 -0.00 0.16 0.21 0.00 8 1 -0.18 -0.26 0.00 0.43 0.21 -0.00 -0.35 -0.07 -0.00 9 1 0.28 -0.29 0.00 0.37 -0.14 0.00 -0.21 -0.08 -0.00 10 8 -0.02 -0.05 -0.00 -0.03 0.01 -0.00 -0.02 -0.05 -0.00 11 1 0.37 0.12 0.00 -0.13 -0.04 -0.00 0.37 0.13 0.00 12 1 -0.17 -0.23 -0.00 0.45 0.20 0.00 0.29 0.02 0.00 13 1 0.32 -0.30 -0.00 0.43 -0.16 -0.00 0.18 0.06 0.00 14 1 0.26 0.06 0.05 -0.09 -0.00 -0.05 -0.17 -0.03 -0.05 15 1 -0.28 0.05 -0.06 -0.03 -0.01 -0.03 0.27 -0.07 0.04 31 32 33 A A A Frequencies -- 1650.2854 1656.0319 3154.1853 Red. masses -- 1.4315 2.6983 1.0876 Frc consts -- 2.2970 4.3599 6.3752 IR Inten -- 42.5432 34.0118 27.6553 Atom AN X Y Z X Y Z X Y Z 1 7 -0.07 -0.00 0.02 0.09 -0.00 -0.02 0.00 0.00 0.00 2 6 -0.04 0.02 0.02 -0.14 0.03 -0.01 0.00 -0.00 -0.00 3 6 0.08 -0.03 -0.00 0.17 -0.06 0.00 0.02 0.04 0.00 4 6 -0.07 -0.01 -0.00 -0.15 -0.03 -0.00 0.03 -0.06 0.00 5 6 0.06 -0.03 0.00 0.11 -0.04 0.00 0.00 0.00 0.00 6 6 -0.08 0.03 -0.00 -0.17 0.07 -0.00 0.00 0.00 0.00 7 6 0.07 0.01 -0.00 0.15 0.02 0.00 0.00 -0.01 0.00 8 1 -0.08 -0.07 0.00 -0.11 -0.13 -0.00 -0.03 0.06 -0.00 9 1 0.08 -0.06 0.00 0.18 -0.12 -0.00 -0.01 -0.03 -0.00 10 8 -0.01 0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 11 1 -0.05 -0.01 -0.00 -0.08 -0.03 -0.00 -0.01 -0.00 0.00 12 1 0.05 0.06 0.00 0.13 0.13 -0.00 -0.40 0.70 -0.00 13 1 -0.11 0.07 0.00 -0.17 0.13 -0.00 -0.27 -0.51 -0.00 14 1 0.53 0.40 -0.20 -0.39 -0.35 0.22 -0.00 -0.00 -0.00 15 1 0.50 -0.38 -0.21 -0.44 0.35 0.21 -0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3161.1885 3169.8086 3182.0164 Red. masses -- 1.0882 1.0938 1.0934 Frc consts -- 6.4071 6.4754 6.5226 IR Inten -- 18.0883 17.5188 10.5335 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 3 6 -0.00 -0.01 -0.00 -0.04 -0.06 -0.00 0.00 0.01 0.00 4 6 -0.00 0.00 -0.00 0.03 -0.04 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 0.01 0.03 0.00 -0.01 -0.01 -0.00 -0.04 -0.07 -0.00 7 6 0.04 -0.07 0.00 -0.00 0.00 0.00 0.02 -0.03 0.00 8 1 -0.46 0.80 -0.00 0.01 -0.02 0.00 -0.19 0.33 -0.00 9 1 -0.18 -0.33 -0.00 0.06 0.10 0.00 0.45 0.80 0.00 10 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 11 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.02 0.00 -0.29 0.50 -0.00 0.03 -0.05 0.00 13 1 0.05 0.08 0.00 0.39 0.71 0.00 -0.04 -0.07 -0.00 14 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 15 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 37 38 39 A A A Frequencies -- 3535.1452 3620.8902 3811.4680 Red. masses -- 1.0488 1.0970 1.0663 Frc consts -- 7.7222 8.4736 9.1263 IR Inten -- 24.4572 28.2668 125.3585 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 -0.00 0.03 0.00 -0.08 -0.00 -0.00 -0.00 -0.00 2 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 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 1 -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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.06 0.00 11 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.40 0.92 -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 0.30 -0.59 -0.25 -0.31 0.57 0.27 0.00 -0.00 0.00 15 1 0.29 0.59 -0.25 0.30 0.58 -0.27 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 109.05276 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 321.671582 1224.528173 1544.231863 X 0.999937 -0.009653 -0.005647 Y 0.009653 0.999953 -0.000121 Z 0.005648 0.000066 0.999984 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26926 0.07073 0.05609 Rotational constants (GHZ): 5.61051 1.47383 1.16870 Zero-point vibrational energy 316484.8 (Joules/Mol) 75.64169 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 215.04 385.28 403.60 472.34 512.13 (Kelvin) 610.22 628.62 681.50 737.96 948.81 958.25 1038.10 1112.92 1161.08 1206.96 1232.40 1337.62 1365.33 1473.76 1567.50 1647.82 1701.40 1714.85 1808.19 1838.37 1937.72 1967.64 2136.32 2215.13 2349.75 2374.39 2382.66 4538.17 4548.25 4560.65 4578.21 5086.29 5209.65 5483.85 Zero-point correction= 0.120543 (Hartree/Particle) Thermal correction to Energy= 0.127613 Thermal correction to Enthalpy= 0.128557 Thermal correction to Gibbs Free Energy= 0.089781 Sum of electronic and zero-point Energies= -362.830989 Sum of electronic and thermal Energies= -362.823919 Sum of electronic and thermal Enthalpies= -362.822975 Sum of electronic and thermal Free Energies= -362.861751 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.079 27.966 81.611 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.976 Rotational 0.889 2.981 27.900 Vibrational 78.301 22.004 13.736 Vibration 1 0.618 1.903 2.679 Vibration 2 0.673 1.732 1.610 Vibration 3 0.680 1.710 1.531 Vibration 4 0.712 1.619 1.268 Vibration 5 0.731 1.563 1.140 Vibration 6 0.786 1.418 0.878 Vibration 7 0.797 1.390 0.836 Vibration 8 0.830 1.308 0.727 Vibration 9 0.868 1.221 0.627 Q Log10(Q) Ln(Q) Total Bot 0.505274D-41 -41.296473 -95.088644 Total V=0 0.141017D+15 14.149273 32.579905 Vib (Bot) 0.404320D-54 -54.393275 -125.245143 Vib (Bot) 1 0.135686D+01 0.132535 0.305173 Vib (Bot) 2 0.722524D+00 -0.141147 -0.325004 Vib (Bot) 3 0.685194D+00 -0.164187 -0.378053 Vib (Bot) 4 0.569735D+00 -0.244327 -0.562583 Vib (Bot) 5 0.516315D+00 -0.287085 -0.661038 Vib (Bot) 6 0.412693D+00 -0.384373 -0.885052 Vib (Bot) 7 0.396632D+00 -0.401612 -0.924747 Vib (Bot) 8 0.355003D+00 -0.449768 -1.035630 Vib (Bot) 9 0.316747D+00 -0.499288 -1.149653 Vib (V=0) 0.112842D+02 1.052471 2.423405 Vib (V=0) 1 0.194605D+01 0.289155 0.665803 Vib (V=0) 2 0.137866D+01 0.139457 0.321111 Vib (V=0) 3 0.134823D+01 0.129763 0.298791 Vib (V=0) 4 0.125802D+01 0.099688 0.229541 Vib (V=0) 5 0.121874D+01 0.085910 0.197814 Vib (V=0) 6 0.114832D+01 0.060062 0.138298 Vib (V=0) 7 0.113821D+01 0.056224 0.129460 Vib (V=0) 8 0.111321D+01 0.046577 0.107248 Vib (V=0) 9 0.109189D+01 0.038177 0.087906 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.447619D+08 7.650909 17.616869 Rotational 0.279185D+06 5.445893 12.539631 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000023020 -0.000015000 0.000015240 2 6 -0.000011360 -0.000001481 -0.000035042 3 6 0.000017037 -0.000012614 0.000004153 4 6 0.000027572 0.000003448 -0.000006324 5 6 -0.000009618 0.000001464 0.000030852 6 6 -0.000008216 -0.000001061 0.000032814 7 6 -0.000010525 0.000005179 -0.000024872 8 1 -0.000000020 0.000003778 0.000004893 9 1 0.000007984 0.000002187 -0.000000639 10 8 0.000014251 0.000000043 -0.000028437 11 1 0.000006067 0.000000916 0.000007392 12 1 -0.000001632 0.000004059 -0.000003439 13 1 -0.000005132 0.000001793 -0.000003346 14 1 0.000000994 -0.000006835 0.000003027 15 1 -0.000004384 0.000014123 0.000003728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035042 RMS 0.000013454 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027292 RMS 0.000007421 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 --- 0.00385 0.00391 0.01525 0.01693 0.01766 Eigenvalues --- 0.02061 0.02172 0.02330 0.02546 0.02572 Eigenvalues --- 0.02747 0.02838 0.10792 0.11270 0.11755 Eigenvalues --- 0.12540 0.13682 0.15514 0.16058 0.17604 Eigenvalues --- 0.19064 0.19577 0.19879 0.22775 0.30965 Eigenvalues --- 0.33290 0.35043 0.35393 0.35561 0.35897 Eigenvalues --- 0.39961 0.40199 0.44381 0.45480 0.45817 Eigenvalues --- 0.45842 0.45987 0.50731 0.52351 Angle between quadratic step and forces= 67.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00072403 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65959 -0.00002 0.00000 -0.00009 -0.00009 2.65950 R2 1.91210 -0.00000 0.00000 -0.00002 -0.00002 1.91208 R3 1.91210 -0.00001 0.00000 -0.00002 -0.00002 1.91207 R4 2.64191 0.00002 0.00000 0.00006 0.00006 2.64196 R5 2.64536 0.00000 0.00000 0.00002 0.00002 2.64537 R6 2.62969 0.00001 0.00000 0.00001 0.00001 2.62970 R7 2.04937 -0.00000 0.00000 -0.00001 -0.00001 2.04936 R8 2.62945 0.00002 0.00000 0.00004 0.00004 2.62949 R9 2.05011 -0.00000 0.00000 -0.00001 -0.00001 2.05010 R10 2.62985 0.00001 0.00000 0.00002 0.00002 2.62988 R11 2.60533 -0.00002 0.00000 -0.00007 -0.00007 2.60527 R12 2.62566 0.00003 0.00000 0.00005 0.00005 2.62571 R13 2.04750 -0.00001 0.00000 -0.00002 -0.00002 2.04748 R14 2.04946 -0.00000 0.00000 -0.00001 -0.00001 2.04945 R15 1.82399 0.00000 0.00000 0.00000 0.00000 1.82399 A1 1.98644 0.00000 0.00000 0.00014 0.00014 1.98659 A2 1.98639 -0.00000 0.00000 0.00001 0.00001 1.98640 A3 1.91859 0.00000 0.00000 0.00010 0.00010 1.91869 A4 2.11122 0.00000 0.00000 0.00010 0.00010 2.11132 A5 2.11021 -0.00000 0.00000 -0.00010 -0.00010 2.11011 A6 2.06031 0.00000 0.00000 -0.00001 -0.00001 2.06030 A7 2.11202 0.00000 0.00000 0.00002 0.00002 2.11204 A8 2.08906 -0.00000 0.00000 -0.00000 -0.00000 2.08906 A9 2.08211 -0.00000 0.00000 -0.00001 -0.00001 2.08209 A10 2.09906 -0.00000 0.00000 -0.00001 -0.00001 2.09905 A11 2.08835 0.00001 0.00000 0.00004 0.00004 2.08839 A12 2.09577 -0.00000 0.00000 -0.00003 -0.00003 2.09575 A13 2.08299 0.00000 0.00000 -0.00000 -0.00000 2.08299 A14 2.14361 0.00000 0.00000 0.00001 0.00001 2.14363 A15 2.05658 -0.00000 0.00000 -0.00001 -0.00001 2.05657 A16 2.09868 0.00000 0.00000 0.00001 0.00001 2.09869 A17 2.08455 0.00000 0.00000 0.00002 0.00002 2.08456 A18 2.09996 -0.00000 0.00000 -0.00003 -0.00003 2.09993 A19 2.11331 -0.00000 0.00000 -0.00001 -0.00001 2.11330 A20 2.08715 0.00000 0.00000 -0.00002 -0.00002 2.08713 A21 2.08273 0.00000 0.00000 0.00002 0.00002 2.08275 A22 1.91349 0.00002 0.00000 0.00011 0.00011 1.91360 D1 2.70801 -0.00001 0.00000 -0.00245 -0.00245 2.70556 D2 -0.49253 -0.00001 0.00000 -0.00249 -0.00249 -0.49502 D3 0.49124 -0.00001 0.00000 -0.00273 -0.00273 0.48851 D4 -2.70929 -0.00001 0.00000 -0.00277 -0.00277 -2.71207 D5 3.08464 -0.00000 0.00000 -0.00007 -0.00007 3.08457 D6 -0.05706 0.00000 0.00000 0.00002 0.00002 -0.05704 D7 0.00035 0.00000 0.00000 -0.00003 -0.00003 0.00032 D8 -3.14135 0.00000 0.00000 0.00007 0.00007 -3.14128 D9 -3.08487 -0.00000 0.00000 -0.00012 -0.00012 -3.08499 D10 0.05699 -0.00000 0.00000 -0.00019 -0.00019 0.05680 D11 -0.00054 -0.00000 0.00000 -0.00016 -0.00016 -0.00070 D12 3.14132 -0.00000 0.00000 -0.00023 -0.00023 3.14108 D13 -0.00083 0.00000 0.00000 0.00021 0.00021 -0.00063 D14 3.13836 0.00000 0.00000 0.00013 0.00013 3.13850 D15 3.14086 -0.00000 0.00000 0.00011 0.00011 3.14098 D16 -0.00312 -0.00000 0.00000 0.00003 0.00003 -0.00309 D17 0.00149 -0.00000 0.00000 -0.00020 -0.00020 0.00129 D18 3.14099 -0.00000 0.00000 -0.00017 -0.00017 3.14082 D19 -3.13770 -0.00000 0.00000 -0.00012 -0.00012 -3.13782 D20 0.00180 -0.00000 0.00000 -0.00009 -0.00009 0.00171 D21 -0.00169 0.00000 0.00000 0.00001 0.00001 -0.00167 D22 3.13771 0.00000 0.00000 0.00015 0.00015 3.13786 D23 -3.14129 0.00000 0.00000 -0.00002 -0.00002 -3.14130 D24 -0.00189 0.00000 0.00000 0.00012 0.00012 -0.00177 D25 0.00054 -0.00000 0.00000 -0.00023 -0.00023 0.00031 D26 3.14007 -0.00000 0.00000 -0.00020 -0.00020 3.13987 D27 0.00123 0.00000 0.00000 0.00017 0.00017 0.00140 D28 -3.14063 0.00000 0.00000 0.00024 0.00024 -3.14039 D29 -3.13815 -0.00000 0.00000 0.00003 0.00003 -3.13812 D30 0.00318 0.00000 0.00000 0.00010 0.00010 0.00328 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003857 0.001800 NO RMS Displacement 0.000724 0.001200 YES Predicted change in Energy=-6.179032D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4073 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0118 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0118 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3981 -DE/DX = 0.0 ! ! R5 R(2,7) 1.3999 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3916 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0845 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3915 -DE/DX = 0.0 ! ! R9 R(4,12) 1.0849 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3917 -DE/DX = 0.0 ! ! R11 R(5,10) 1.3786 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3895 -DE/DX = 0.0 ! ! R13 R(6,9) 1.0835 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0845 -DE/DX = 0.0 ! ! R15 R(10,11) 0.9652 -DE/DX = 0.0 ! ! A1 A(2,1,14) 113.823 -DE/DX = 0.0 ! ! A2 A(2,1,15) 113.8122 -DE/DX = 0.0 ! ! A3 A(14,1,15) 109.9328 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.9698 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.9006 -DE/DX = 0.0 ! ! A6 A(3,2,7) 118.0465 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.0108 -DE/DX = 0.0 ! ! A8 A(2,3,13) 119.6941 -DE/DX = 0.0 ! ! A9 A(4,3,13) 119.2951 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.2667 -DE/DX = 0.0 ! ! A11 A(3,4,12) 119.6557 -DE/DX = 0.0 ! ! A12 A(5,4,12) 120.0774 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.3467 -DE/DX = 0.0 ! ! A14 A(4,5,10) 122.8207 -DE/DX = 0.0 ! ! A15 A(6,5,10) 117.8325 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.2459 -DE/DX = 0.0 ! ! A17 A(5,6,9) 119.4367 -DE/DX = 0.0 ! ! A18 A(7,6,9) 120.3173 -DE/DX = 0.0 ! ! A19 A(2,7,6) 121.0832 -DE/DX = 0.0 ! ! A20 A(2,7,8) 119.5838 -DE/DX = 0.0 ! ! A21 A(6,7,8) 119.3329 -DE/DX = 0.0 ! ! A22 A(5,10,11) 109.6411 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 155.0171 -DE/DX = 0.0 ! ! D2 D(14,1,2,7) -28.3625 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 27.9896 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) -155.39 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 176.7326 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) -3.268 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) 0.0182 -DE/DX = 0.0 ! ! D8 D(7,2,3,13) -179.9823 -DE/DX = 0.0 ! ! D9 D(1,2,7,6) -176.7571 -DE/DX = 0.0 ! ! D10 D(1,2,7,8) 3.2542 -DE/DX = 0.0 ! ! D11 D(3,2,7,6) -0.0404 -DE/DX = 0.0 ! ! D12 D(3,2,7,8) 179.9709 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0358 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) 179.8226 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) 179.9647 -DE/DX = 0.0 ! ! D16 D(13,3,4,12) -0.1768 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.074 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) 179.9557 -DE/DX = 0.0 ! ! D19 D(12,4,5,6) -179.7838 -DE/DX = 0.0 ! ! D20 D(12,4,5,10) 0.0979 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) -0.0959 -DE/DX = 0.0 ! ! D22 D(4,5,6,9) 179.7864 -DE/DX = 0.0 ! ! D23 D(10,5,6,7) -179.9835 -DE/DX = 0.0 ! ! D24 D(10,5,6,9) -0.1012 -DE/DX = 0.0 ! ! D25 D(4,5,10,11) 0.0179 -DE/DX = 0.0 ! ! D26 D(6,5,10,11) 179.9013 -DE/DX = 0.0 ! ! D27 D(5,6,7,2) 0.0802 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) -179.9311 -DE/DX = 0.0 ! ! D29 D(9,6,7,2) -179.8011 -DE/DX = 0.0 ! ! D30 D(9,6,7,8) 0.1877 -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 0.106420D+01 0.270492D+01 0.902265D+01 x 0.689273D+00 0.175196D+01 0.584390D+01 y -0.552109D+00 -0.140332D+01 -0.468097D+01 z -0.593798D+00 -0.150928D+01 -0.503443D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.114607D+03 0.169830D+02 0.188962D+02 aniso 0.725452D+02 0.107501D+02 0.119611D+02 xx 0.123045D+03 0.182334D+02 0.202874D+02 yx 0.143459D+00 0.212585D-01 0.236532D-01 yy 0.691659D+02 0.102493D+02 0.114039D+02 zx 0.116573D+01 0.172743D+00 0.192203D+00 zy -0.447490D+00 -0.663111D-01 -0.737811D-01 zz 0.151611D+03 0.224664D+02 0.249973D+02 ---------------------------------------------------------------------- Dipole orientation: 7 -0.09397990 -0.11751118 0.03751047 6 1.61958888 1.34700910 -1.37396757 6 4.15537046 1.53858396 -0.65787959 6 5.87866786 2.88159156 -2.12137985 6 5.09889139 4.06190448 -4.33786770 6 2.57988762 3.88830088 -5.07312264 6 0.86399956 2.54555846 -3.60790594 1 -1.09200012 2.42695069 -4.20815021 1 1.96828964 4.81208913 -6.79499172 8 6.72004150 5.41797509 -5.86125571 1 8.39726582 5.39529043 -5.14478270 1 7.83556043 3.00818900 -1.52347447 1 4.79567997 0.62915508 1.06341279 1 -1.91553595 0.43384269 -0.14705571 1 0.35823501 -0.26352856 1.88961669 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.106420D+01 0.270492D+01 0.902265D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.106420D+01 0.270492D+01 0.902265D+01 Dipole polarizability, Alpha (dipole orientation). 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THE THINKER DIES, BUT HIS THOUGHTS ARE BEYOND THE REACH OF DESTRUCTION. MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Job cpu time: 0 days 0 hours 28 minutes 7.7 seconds. Elapsed time: 0 days 0 hours 28 minutes 13.0 seconds. File lengths (MBytes): RWF= 126 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 10 11:32:16 2023.