Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/146413/Gau-2717403.inp" -scrdir="/scratch/webmo-1704971/146413/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2717404. 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 3-Aug-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ C6H5O2N nitrobenzene C2v ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 N 5 B7 6 A6 1 D5 0 O 8 B8 5 A7 6 D6 0 O 8 B9 5 A8 6 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 H 2 B12 1 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.52 B8 1.4 B9 1.4 B10 1.09 B11 1.09 B12 1.09 B13 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. D1 0. D2 0. D3 0. D4 180. D5 180. D6 0. D7 180. D8 180. D9 180. D10 180. D11 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 estimate D2E/DX2 ! ! R2 R(1,6) 1.4245 estimate D2E/DX2 ! ! R3 R(1,14) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,13) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,12) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,11) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,8) 1.52 estimate D2E/DX2 ! ! R12 R(6,7) 1.09 estimate D2E/DX2 ! ! R13 R(8,9) 1.4 estimate D2E/DX2 ! ! R14 R(8,10) 1.4 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,14) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,14) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,13) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,13) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,12) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,12) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,11) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.0 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A19 A(5,8,9) 120.0 estimate D2E/DX2 ! ! A20 A(5,8,10) 120.0 estimate D2E/DX2 ! ! A21 A(9,8,10) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 180.0 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(14,1,2,13) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(14,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(14,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,12) 180.0 estimate D2E/DX2 ! ! D11 D(13,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(13,2,3,12) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 180.0 estimate D2E/DX2 ! ! D15 D(12,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(12,3,4,11) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(11,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,8,9) 180.0 estimate D2E/DX2 ! ! D26 D(4,5,8,10) 0.0 estimate D2E/DX2 ! ! D27 D(6,5,8,9) 0.0 estimate D2E/DX2 ! ! D28 D(6,5,8,10) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 73 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 0.000000 6 6 0 1.233653 0.000000 -0.712250 7 1 0 1.233653 0.000000 -1.802250 8 7 0 3.783665 0.000000 -0.760000 9 8 0 3.783665 0.000000 -2.160000 10 8 0 4.996101 0.000000 -0.060000 11 1 0 3.411274 0.000000 1.969500 12 1 0 1.233653 0.000000 3.226750 13 1 0 -0.943968 0.000000 1.969500 14 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 H 2.184034 3.454536 3.939000 3.454536 2.184034 8 N 3.859238 4.369000 3.859238 2.550459 1.520000 9 O 4.356802 5.211982 4.996461 3.818565 2.529506 10 O 4.996461 5.211982 4.356802 2.932327 2.529506 11 H 3.939000 3.454536 2.184034 1.090000 2.184034 12 H 3.454536 2.184034 1.090000 2.184034 3.454536 13 H 2.184034 1.090000 2.184034 3.454536 3.939000 14 H 1.090000 2.184034 3.454536 3.939000 3.454536 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 N 2.550459 2.754786 0.000000 9 O 2.932327 2.574985 1.400000 0.000000 10 O 3.818565 4.146257 1.400000 2.424871 0.000000 11 H 3.454536 4.355242 2.754786 4.146257 2.574985 12 H 3.939000 5.029000 4.732519 5.959835 4.995872 13 H 3.454536 4.355242 5.459000 6.277203 6.277203 14 H 2.184034 2.514500 4.732519 4.995872 5.959835 11 12 13 14 11 H 0.000000 12 H 2.514500 0.000000 13 H 4.355242 2.514500 0.000000 14 H 5.029000 4.355242 2.514500 0.000000 Stoichiometry C6H5NO2 Framework group C2V[C2(HCCN),SGV(C4H4O2)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.233653 -1.906141 2 6 0 0.000000 0.000000 -2.618391 3 6 0 -0.000000 -1.233653 -1.906141 4 6 0 0.000000 -1.233653 -0.481641 5 6 0 -0.000000 0.000000 0.230609 6 6 0 0.000000 1.233653 -0.481641 7 1 0 0.000000 2.177621 0.063359 8 7 0 -0.000000 0.000000 1.750609 9 8 0 0.000000 1.212436 2.450609 10 8 0 -0.000000 -1.212436 2.450609 11 1 0 -0.000000 -2.177621 0.063359 12 1 0 0.000000 -2.177621 -2.451141 13 1 0 0.000000 0.000000 -3.708391 14 1 0 0.000000 2.177621 -2.451141 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6307837 1.1588290 0.8784546 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A1 symmetry. There are 32 symmetry adapted cartesian basis functions of A2 symmetry. There are 45 symmetry adapted cartesian basis functions of B1 symmetry. There are 92 symmetry adapted cartesian basis functions of B2 symmetry. There are 110 symmetry adapted basis functions of A1 symmetry. There are 32 symmetry adapted basis functions of A2 symmetry. There are 45 symmetry adapted basis functions of B1 symmetry. There are 86 symmetry adapted basis functions of B2 symmetry. 273 basis functions, 418 primitive gaussians, 291 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 392.4590791215 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 3.34D-06 NBF= 110 32 45 86 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 110 32 45 86 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (A2) (B2) Virtual (B1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (A2) (A2) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (A2) (B1) (B1) (A2) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (A2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (A1) (B2) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B1) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -436.822322125 A.U. after 14 cycles NFock= 14 Conv=0.19D-08 -V/T= 2.0069 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A2) Virtual (B1) (A2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (A2) (B2) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B1) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.18056 -19.18055 -14.55395 -10.27909 -10.23277 Alpha occ. eigenvalues -- -10.23276 -10.22958 -10.22590 -10.22587 -1.11375 Alpha occ. eigenvalues -- -0.97691 -0.89600 -0.81763 -0.78561 -0.72618 Alpha occ. eigenvalues -- -0.64859 -0.62138 -0.56043 -0.51954 -0.51110 Alpha occ. eigenvalues -- -0.48431 -0.47776 -0.47365 -0.46269 -0.40803 Alpha occ. eigenvalues -- -0.39902 -0.39172 -0.32091 -0.30982 -0.29999 Alpha occ. eigenvalues -- -0.29954 -0.29435 Alpha virt. eigenvalues -- -0.14855 -0.05983 -0.04447 -0.01430 0.00995 Alpha virt. eigenvalues -- 0.00999 0.02732 0.03378 0.03921 0.04542 Alpha virt. eigenvalues -- 0.06595 0.07487 0.07797 0.08323 0.08971 Alpha virt. eigenvalues -- 0.09270 0.11173 0.12145 0.12336 0.12724 Alpha virt. eigenvalues -- 0.12802 0.13393 0.13960 0.14831 0.16190 Alpha virt. eigenvalues -- 0.17331 0.17547 0.18217 0.18258 0.19079 Alpha virt. eigenvalues -- 0.19119 0.19352 0.19620 0.20926 0.21125 Alpha virt. eigenvalues -- 0.22099 0.24594 0.24645 0.25193 0.25203 Alpha virt. eigenvalues -- 0.26211 0.27339 0.27880 0.28562 0.29003 Alpha virt. eigenvalues -- 0.30764 0.32031 0.32132 0.35845 0.38430 Alpha virt. eigenvalues -- 0.40705 0.42845 0.44899 0.45869 0.46599 Alpha virt. eigenvalues -- 0.47531 0.49036 0.49912 0.50324 0.50854 Alpha virt. eigenvalues -- 0.52166 0.52512 0.54293 0.57487 0.58123 Alpha virt. eigenvalues -- 0.58937 0.59358 0.59481 0.61303 0.61508 Alpha virt. eigenvalues -- 0.64419 0.65395 0.65977 0.68865 0.71534 Alpha virt. eigenvalues -- 0.71562 0.73410 0.74168 0.76060 0.76392 Alpha virt. eigenvalues -- 0.77330 0.78270 0.79190 0.79646 0.80116 Alpha virt. eigenvalues -- 0.83265 0.84252 0.85997 0.87751 0.95044 Alpha virt. eigenvalues -- 0.95542 0.96054 1.04349 1.04473 1.05800 Alpha virt. eigenvalues -- 1.07627 1.10496 1.10735 1.12629 1.13251 Alpha virt. eigenvalues -- 1.15605 1.17290 1.17628 1.18102 1.20010 Alpha virt. eigenvalues -- 1.21550 1.21949 1.22469 1.24399 1.26780 Alpha virt. eigenvalues -- 1.27253 1.28972 1.29611 1.32026 1.32774 Alpha virt. eigenvalues -- 1.42250 1.42759 1.45110 1.48934 1.49402 Alpha virt. eigenvalues -- 1.49604 1.51065 1.54856 1.55853 1.57850 Alpha virt. eigenvalues -- 1.62508 1.64934 1.66460 1.67071 1.67121 Alpha virt. eigenvalues -- 1.68722 1.69336 1.73067 1.79039 1.82949 Alpha virt. eigenvalues -- 1.84989 1.93375 1.94398 1.95868 1.99428 Alpha virt. eigenvalues -- 2.08501 2.15011 2.18105 2.26343 2.26599 Alpha virt. eigenvalues -- 2.29103 2.39488 2.42063 2.45576 2.55378 Alpha virt. eigenvalues -- 2.56916 2.58872 2.60403 2.60625 2.67614 Alpha virt. eigenvalues -- 2.71447 2.72170 2.76621 2.77125 2.78390 Alpha virt. eigenvalues -- 2.78677 2.78748 2.81099 2.89005 2.96769 Alpha virt. eigenvalues -- 3.02650 3.05405 3.07085 3.10546 3.14064 Alpha virt. eigenvalues -- 3.17500 3.24063 3.27106 3.27277 3.27994 Alpha virt. eigenvalues -- 3.28846 3.30033 3.32484 3.35216 3.35912 Alpha virt. eigenvalues -- 3.43342 3.47235 3.49300 3.50484 3.51723 Alpha virt. eigenvalues -- 3.52195 3.52471 3.55573 3.56242 3.59969 Alpha virt. eigenvalues -- 3.65892 3.69366 3.69518 3.72113 3.74965 Alpha virt. eigenvalues -- 3.75467 3.78794 3.83511 3.85623 3.89835 Alpha virt. eigenvalues -- 3.90079 3.97168 4.01038 4.21578 4.24494 Alpha virt. eigenvalues -- 4.42541 4.49215 4.53558 4.67500 4.70114 Alpha virt. eigenvalues -- 4.83567 4.84704 4.95055 4.95992 4.97452 Alpha virt. eigenvalues -- 5.02565 5.05449 5.11628 5.35349 5.48211 Alpha virt. eigenvalues -- 5.63669 5.81873 6.69918 6.71775 6.77300 Alpha virt. eigenvalues -- 6.78008 6.86583 6.89421 6.92054 7.10521 Alpha virt. eigenvalues -- 7.29017 7.31308 23.58502 23.86111 23.87358 Alpha virt. eigenvalues -- 23.94929 23.99498 24.01993 35.35981 49.89098 Alpha virt. eigenvalues -- 49.93419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.486662 0.385525 0.229883 -0.982951 -0.688133 0.321561 2 C 0.385525 5.441751 0.385525 0.051929 -0.601881 0.051929 3 C 0.229883 0.385525 6.486662 0.321561 -0.688133 -0.982951 4 C -0.982951 0.051929 0.321561 7.556788 0.060882 -1.326776 5 C -0.688133 -0.601881 -0.688133 0.060882 7.830606 0.060882 6 C 0.321561 0.051929 -0.982951 -1.326776 0.060882 7.556788 7 H -0.066378 0.019106 -0.002567 0.009331 -0.052271 0.442858 8 N -0.047066 0.033829 -0.047066 0.010276 0.058049 0.010276 9 O 0.137331 -0.006421 0.018448 0.001402 -0.305535 0.122174 10 O 0.018448 -0.006421 0.137331 0.122174 -0.305535 0.001402 11 H -0.002567 0.019106 -0.066378 0.442858 -0.052271 0.009331 12 H 0.018900 -0.068716 0.426137 -0.059563 0.026574 -0.003084 13 H -0.056472 0.419601 -0.056472 0.017828 -0.004007 0.017828 14 H 0.426137 -0.068716 0.018900 -0.003084 0.026574 -0.059563 7 8 9 10 11 12 1 C -0.066378 -0.047066 0.137331 0.018448 -0.002567 0.018900 2 C 0.019106 0.033829 -0.006421 -0.006421 0.019106 -0.068716 3 C -0.002567 -0.047066 0.018448 0.137331 -0.066378 0.426137 4 C 0.009331 0.010276 0.001402 0.122174 0.442858 -0.059563 5 C -0.052271 0.058049 -0.305535 -0.305535 -0.052271 0.026574 6 C 0.442858 0.010276 0.122174 0.001402 0.009331 -0.003084 7 H 0.507989 -0.008369 0.005405 0.000114 -0.000203 0.000063 8 N -0.008369 6.355988 0.388312 0.388312 -0.008369 -0.000306 9 O 0.005405 0.388312 7.818086 -0.044941 0.000114 0.000006 10 O 0.000114 0.388312 -0.044941 7.818086 0.005405 0.000070 11 H -0.000203 -0.008369 0.000114 0.005405 0.507989 -0.004332 12 H 0.000063 -0.000306 0.000006 0.000070 -0.004332 0.557219 13 H -0.000268 0.000280 -0.000001 -0.000001 -0.000268 -0.004100 14 H -0.004332 -0.000306 0.000070 0.000006 0.000063 -0.000329 13 14 1 C -0.056472 0.426137 2 C 0.419601 -0.068716 3 C -0.056472 0.018900 4 C 0.017828 -0.003084 5 C -0.004007 0.026574 6 C 0.017828 -0.059563 7 H -0.000268 -0.004332 8 N 0.000280 -0.000306 9 O -0.000001 0.000070 10 O -0.000001 0.000006 11 H -0.000268 0.000063 12 H -0.004100 -0.000329 13 H 0.560360 -0.004100 14 H -0.004100 0.557219 Mulliken charges: 1 1 C -0.180880 2 C -0.056147 3 C -0.180880 4 C -0.222655 5 C 0.634202 6 C -0.222655 7 H 0.149522 8 N -0.133841 9 O -0.134452 10 O -0.134452 11 H 0.149522 12 H 0.111462 13 H 0.109793 14 H 0.111462 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.069418 2 C 0.053646 3 C -0.069418 4 C -0.073133 5 C 0.634202 6 C -0.073133 8 N -0.133841 9 O -0.134452 10 O -0.134452 Electronic spatial extent (au): = 1226.1840 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -6.1436 Tot= 6.1436 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.4215 YY= -47.8914 ZZ= -57.1394 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2708 YY= 5.2593 ZZ= -3.9886 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -44.9267 XYY= 0.0000 XXY= 0.0000 XXZ= 12.1257 XZZ= 0.0000 YZZ= -0.0000 YYZ= -10.3983 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -59.2206 YYYY= -377.0779 ZZZZ= -1128.9614 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -85.6310 XXZZ= -207.3702 YYZZ= -253.9413 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 3.924590791215D+02 E-N=-1.804285988172D+03 KE= 4.338113119980D+02 Symmetry A1 KE= 2.663261210856D+02 Symmetry A2 KE= 7.098768844307D+00 Symmetry B1 KE= 8.058037111323D+00 Symmetry B2 KE= 1.523283849568D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025124069 -0.000000000 0.012666586 2 6 0.020486502 0.000000000 -0.011827888 3 6 0.001592449 -0.000000000 -0.028091375 4 6 -0.011189670 0.000000000 -0.004299194 5 6 0.002564334 -0.000000000 -0.001480519 6 6 -0.001871624 0.000000000 0.011840136 7 1 0.002273261 -0.000000000 0.006114537 8 7 0.081045128 0.000000000 -0.046791426 9 8 -0.007745986 -0.000000000 0.133708130 10 8 -0.119667630 -0.000000000 -0.060145845 11 1 -0.004158714 -0.000000000 -0.005025970 12 1 0.001449016 0.000000000 -0.005794550 13 1 0.004356130 -0.000000000 -0.002515013 14 1 0.005742736 0.000000000 0.001642390 ------------------------------------------------------------------- Cartesian Forces: Max 0.133708130 RMS 0.033542551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.133708130 RMS 0.026787904 Search for a local minimum. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.01292 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22000 0.23483 0.25000 Eigenvalues --- 0.25000 0.25000 0.30367 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.38396 0.38584 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.45621 Eigenvalues --- 0.45621 RFO step: Lambda=-8.70966278D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.727 Iteration 1 RMS(Cart)= 0.06212359 RMS(Int)= 0.00035530 Iteration 2 RMS(Cart)= 0.00051915 RMS(Int)= 0.00002152 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00002152 ClnCor: largest displacement from symmetrization is 3.32D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.02611 0.00000 -0.03755 -0.03759 2.65432 R2 2.69191 -0.03392 0.00000 -0.04883 -0.04883 2.64309 R3 2.05980 -0.00579 0.00000 -0.00968 -0.00968 2.05012 R4 2.69191 -0.02611 0.00000 -0.03755 -0.03759 2.65432 R5 2.05980 -0.00503 0.00000 -0.00840 -0.00840 2.05140 R6 2.69191 -0.03392 0.00000 -0.04883 -0.04883 2.64309 R7 2.05980 -0.00579 0.00000 -0.00968 -0.00968 2.05012 R8 2.69191 -0.03145 0.00000 -0.04529 -0.04526 2.64666 R9 2.05980 -0.00611 0.00000 -0.01021 -0.01021 2.04959 R10 2.69191 -0.03145 0.00000 -0.04529 -0.04526 2.64666 R11 2.87238 -0.05354 0.00000 -0.09960 -0.09960 2.77278 R12 2.05980 -0.00611 0.00000 -0.01021 -0.01021 2.04959 R13 2.64562 -0.13371 0.00000 -0.17890 -0.17890 2.46672 R14 2.64562 -0.13371 0.00000 -0.17890 -0.17890 2.46672 A1 2.09440 0.00023 0.00000 0.00106 0.00102 2.09542 A2 2.09440 0.00138 0.00000 0.00386 0.00388 2.09827 A3 2.09440 -0.00161 0.00000 -0.00492 -0.00490 2.08949 A4 2.09440 0.00190 0.00000 0.00507 0.00500 2.09939 A5 2.09440 -0.00095 0.00000 -0.00254 -0.00250 2.09190 A6 2.09440 -0.00095 0.00000 -0.00254 -0.00250 2.09190 A7 2.09440 0.00023 0.00000 0.00106 0.00102 2.09542 A8 2.09440 0.00138 0.00000 0.00386 0.00388 2.09827 A9 2.09440 -0.00161 0.00000 -0.00492 -0.00490 2.08949 A10 2.09440 -0.00791 0.00000 -0.01830 -0.01826 2.07613 A11 2.09440 0.00630 0.00000 0.01604 0.01602 2.11041 A12 2.09440 0.00162 0.00000 0.00226 0.00224 2.09664 A13 2.09440 0.01347 0.00000 0.02941 0.02948 2.12387 A14 2.09440 -0.00674 0.00000 -0.01470 -0.01474 2.07966 A15 2.09440 -0.00674 0.00000 -0.01470 -0.01474 2.07966 A16 2.09440 -0.00791 0.00000 -0.01830 -0.01826 2.07613 A17 2.09440 0.00630 0.00000 0.01604 0.01602 2.11041 A18 2.09440 0.00162 0.00000 0.00226 0.00224 2.09664 A19 2.09440 -0.00683 0.00000 -0.01473 -0.01473 2.07966 A20 2.09440 -0.00683 0.00000 -0.01473 -0.01473 2.07966 A21 2.09440 0.01366 0.00000 0.02946 0.02946 2.12386 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.133708 0.000450 NO RMS Force 0.026788 0.000300 NO Maximum Displacement 0.285801 0.001800 NO RMS Displacement 0.061910 0.001200 NO Predicted change in Energy=-4.422023D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042168 -0.000000 -0.006476 2 6 0 0.045679 -0.000000 1.398127 3 6 0 1.260346 -0.000000 2.103469 4 6 0 2.474078 -0.000000 1.408408 5 6 0 2.453435 0.000000 0.008009 6 6 0 1.250975 -0.000000 -0.710068 7 1 0 1.264528 0.000000 -1.794579 8 7 0 3.724148 0.000000 -0.725638 9 8 0 3.704920 0.000000 -2.030827 10 8 0 4.844861 0.000000 -0.056391 11 1 0 3.420069 0.000000 1.938926 12 1 0 1.261843 -0.000000 3.188347 13 1 0 -0.894439 -0.000000 1.940904 14 1 0 -0.896615 -0.000000 -0.550211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404608 0.000000 3 C 2.436355 1.404608 0.000000 4 C 2.813553 2.428421 1.398662 0.000000 5 C 2.411310 2.780237 2.411310 1.400552 0.000000 6 C 1.398662 2.428421 2.813553 2.446206 1.400552 7 H 2.165982 3.417451 3.898051 3.423761 2.159357 8 N 3.751555 4.247530 3.751555 2.473222 1.467293 9 O 4.184943 5.014756 4.802952 3.652850 2.392294 10 O 4.802952 5.014756 4.184943 2.786799 2.392294 11 H 3.898051 3.417451 2.165982 1.084596 2.159357 12 H 3.419722 2.164241 1.084878 2.153531 3.396239 13 H 2.160908 1.085554 2.160908 3.410345 3.865791 14 H 1.084878 2.164241 3.419722 3.898430 3.396239 6 7 8 9 10 6 C 0.000000 7 H 1.084596 0.000000 8 N 2.473222 2.681858 0.000000 9 O 2.786799 2.451800 1.305331 0.000000 10 O 3.652850 3.979960 1.305331 2.279882 0.000000 11 H 3.423761 4.311081 2.681858 3.979960 2.451800 12 H 3.898430 4.982927 4.624091 5.762673 4.833875 13 H 3.410345 4.314508 5.333084 6.076903 6.076903 14 H 2.153531 2.493791 4.624091 4.833875 5.762673 11 12 13 14 11 H 0.000000 12 H 2.493791 0.000000 13 H 4.314508 2.491117 0.000000 14 H 4.982927 4.316915 2.491117 0.000000 Stoichiometry C6H5NO2 Framework group C2V[C2(HCCN),SGV(C4H4O2)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.218178 -1.842150 2 6 0 0.000000 0.000000 -2.541411 3 6 0 -0.000000 -1.218178 -1.842150 4 6 0 0.000000 -1.223103 -0.443496 5 6 0 -0.000000 0.000000 0.238826 6 6 0 0.000000 1.223103 -0.443496 7 1 0 -0.000000 2.155540 0.110497 8 7 0 -0.000000 0.000000 1.706119 9 8 0 -0.000000 1.139941 2.342062 10 8 0 -0.000000 -1.139941 2.342062 11 1 0 -0.000000 -2.155540 0.110497 12 1 0 0.000000 -2.158457 -2.383292 13 1 0 0.000000 0.000000 -3.626965 14 1 0 0.000000 2.158457 -2.383292 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8331472 1.2485054 0.9417615 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A1 symmetry. There are 32 symmetry adapted cartesian basis functions of A2 symmetry. There are 45 symmetry adapted cartesian basis functions of B1 symmetry. There are 92 symmetry adapted cartesian basis functions of B2 symmetry. There are 110 symmetry adapted basis functions of A1 symmetry. There are 32 symmetry adapted basis functions of A2 symmetry. There are 45 symmetry adapted basis functions of B1 symmetry. There are 86 symmetry adapted basis functions of B2 symmetry. 273 basis functions, 418 primitive gaussians, 291 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.2543889590 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 2.79D-06 NBF= 110 32 45 86 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 110 32 45 86 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146413/Gau-2717404.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A2) Virtual (B1) (A2) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B2) (A2) (B1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (A2) (B2) (B2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B1) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -436.872607812 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008633377 -0.000000000 0.006062186 2 6 0.007410652 0.000000000 -0.004278542 3 6 -0.000933319 -0.000000000 -0.010507816 4 6 -0.004379225 0.000000000 0.000160332 5 6 0.001195470 -0.000000000 -0.000690205 6 6 -0.002328464 0.000000000 0.003712354 7 1 0.001694112 -0.000000000 0.002966443 8 7 0.064073021 0.000000000 -0.036992576 9 8 -0.004083181 -0.000000000 0.081867312 10 8 -0.072940762 -0.000000000 -0.037397517 11 1 -0.001721959 -0.000000000 -0.002950365 12 1 0.000215810 0.000000000 -0.001831526 13 1 0.001470415 -0.000000000 -0.000848945 14 1 0.001694053 0.000000000 0.000728866 ------------------------------------------------------------------- Cartesian Forces: Max 0.081867312 RMS 0.021425837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081798285 RMS 0.015130552 Search for a local minimum. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.03D-02 DEPred=-4.42D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.14D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.01308 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.15977 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.21998 0.22000 0.23712 0.24649 Eigenvalues --- 0.25000 0.25000 0.29340 0.32613 0.34813 Eigenvalues --- 0.34813 0.34813 0.34827 0.34903 0.38364 Eigenvalues --- 0.38535 0.41790 0.41790 0.41793 0.45621 Eigenvalues --- 0.46022 RFO step: Lambda=-6.54180467D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.73540. Iteration 1 RMS(Cart)= 0.03442331 RMS(Int)= 0.00037618 Iteration 2 RMS(Cart)= 0.00045994 RMS(Int)= 0.00001663 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00001663 ClnCor: largest displacement from symmetrization is 9.79D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65432 -0.01022 -0.02764 0.01129 -0.01638 2.63794 R2 2.64309 -0.01067 -0.03591 0.02552 -0.01039 2.63270 R3 2.05012 -0.00183 -0.00712 0.00576 -0.00136 2.04876 R4 2.65432 -0.01022 -0.02764 0.01129 -0.01638 2.63794 R5 2.05140 -0.00170 -0.00618 0.00447 -0.00171 2.04969 R6 2.64309 -0.01067 -0.03591 0.02552 -0.01039 2.63270 R7 2.05012 -0.00183 -0.00712 0.00576 -0.00136 2.04876 R8 2.64666 -0.01000 -0.03328 0.02333 -0.00992 2.63673 R9 2.04959 -0.00295 -0.00751 0.00112 -0.00639 2.04320 R10 2.64666 -0.01000 -0.03328 0.02333 -0.00992 2.63673 R11 2.77278 -0.01495 -0.07325 0.07686 0.00362 2.77640 R12 2.04959 -0.00295 -0.00751 0.00112 -0.00639 2.04320 R13 2.46672 -0.08180 -0.13156 -0.06120 -0.19276 2.27396 R14 2.46672 -0.08180 -0.13156 -0.06120 -0.19276 2.27396 A1 2.09542 0.00047 0.00075 0.00135 0.00208 2.09749 A2 2.09827 -0.00001 0.00285 -0.00817 -0.00531 2.09297 A3 2.08949 -0.00046 -0.00360 0.00682 0.00323 2.09272 A4 2.09939 0.00040 0.00368 -0.00691 -0.00329 2.09610 A5 2.09190 -0.00020 -0.00184 0.00345 0.00164 2.09354 A6 2.09190 -0.00020 -0.00184 0.00345 0.00164 2.09354 A7 2.09542 0.00047 0.00075 0.00135 0.00208 2.09749 A8 2.09827 -0.00001 0.00285 -0.00817 -0.00531 2.09297 A9 2.08949 -0.00046 -0.00360 0.00682 0.00323 2.09272 A10 2.07613 -0.00213 -0.01343 0.01809 0.00468 2.08082 A11 2.11041 0.00284 0.01178 -0.00599 0.00578 2.11619 A12 2.09664 -0.00071 0.00165 -0.01210 -0.01046 2.08618 A13 2.12387 0.00292 0.02168 -0.03197 -0.01023 2.11364 A14 2.07966 -0.00146 -0.01084 0.01598 0.00512 2.08477 A15 2.07966 -0.00146 -0.01084 0.01598 0.00512 2.08477 A16 2.07613 -0.00213 -0.01343 0.01809 0.00468 2.08082 A17 2.11041 0.00284 0.01178 -0.00599 0.00578 2.11619 A18 2.09664 -0.00071 0.00165 -0.01210 -0.01046 2.08618 A19 2.07966 -0.00435 -0.01083 -0.00342 -0.01425 2.06541 A20 2.07966 -0.00435 -0.01083 -0.00342 -0.01425 2.06541 A21 2.12386 0.00870 0.02167 0.00684 0.02851 2.15236 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.081798 0.000450 NO RMS Force 0.015131 0.000300 NO Maximum Displacement 0.183441 0.001800 NO RMS Displacement 0.034430 0.001200 NO Predicted change in Energy=-2.160279D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055605 -0.000000 -0.004231 2 6 0 0.056798 0.000000 1.391708 3 6 0 1.265120 0.000000 2.090710 4 6 0 2.474379 0.000000 1.398903 5 6 0 2.460952 -0.000000 0.003669 6 6 0 1.259357 -0.000000 -0.705577 7 1 0 1.278645 -0.000000 -1.786620 8 7 0 3.733322 -0.000000 -0.730935 9 8 0 3.698450 -0.000000 -1.933754 10 8 0 4.757559 0.000000 -0.099325 11 1 0 3.420235 0.000000 1.922721 12 1 0 1.262646 0.000000 3.174865 13 1 0 -0.882535 0.000000 1.934032 14 1 0 -0.884538 -0.000000 -0.544166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395939 0.000000 3 C 2.419030 1.395939 0.000000 4 C 2.796293 2.417592 1.393164 0.000000 5 C 2.405360 2.776078 2.405360 1.395300 0.000000 6 C 1.393164 2.417592 2.796293 2.430045 1.395300 7 H 2.161652 3.405096 3.877354 3.402549 2.145457 8 N 3.748827 4.245284 3.748827 2.474095 1.469206 9 O 4.122303 4.931564 4.702915 3.550346 2.298915 10 O 4.702915 4.931564 4.122303 2.730860 2.298915 11 H 3.877354 3.405096 2.161652 1.081215 2.145457 12 H 3.400529 2.152608 1.084158 2.149963 3.390048 13 H 2.153362 1.084649 2.153362 3.399300 3.860727 14 H 1.084158 2.152608 3.400529 3.880444 3.390048 6 7 8 9 10 6 C 0.000000 7 H 1.081215 0.000000 8 N 2.474095 2.672061 0.000000 9 O 2.730860 2.424274 1.203325 0.000000 10 O 3.550346 3.866498 1.203325 2.118217 0.000000 11 H 3.402549 4.283178 2.672061 3.866498 2.424274 12 H 3.880444 4.961512 4.621636 5.659606 4.789023 13 H 3.399300 4.302785 5.329933 5.995432 5.995432 14 H 2.149963 2.494605 4.621636 4.789023 5.659606 11 12 13 14 11 H 0.000000 12 H 2.494605 0.000000 13 H 4.302785 2.478199 0.000000 14 H 4.961512 4.294367 2.478199 0.000000 Stoichiometry C6H5NO2 Framework group C2V[C2(HCCN),SGV(C4H4O2)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.209515 -1.824893 2 6 0 0.000000 -0.000000 -2.521829 3 6 0 -0.000000 -1.209515 -1.824893 4 6 0 -0.000000 -1.215022 -0.431741 5 6 0 -0.000000 0.000000 0.254249 6 6 0 0.000000 1.215022 -0.431741 7 1 0 0.000000 2.141589 0.125485 8 7 0 -0.000000 0.000000 1.723455 9 8 0 0.000000 1.059108 2.294665 10 8 0 -0.000000 -1.059108 2.294665 11 1 0 -0.000000 -2.141589 0.125485 12 1 0 -0.000000 -2.147184 -2.369114 13 1 0 0.000000 -0.000000 -3.606478 14 1 0 0.000000 2.147184 -2.369114 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0442680 1.2779606 0.9710998 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A1 symmetry. There are 32 symmetry adapted cartesian basis functions of A2 symmetry. There are 45 symmetry adapted cartesian basis functions of B1 symmetry. There are 92 symmetry adapted cartesian basis functions of B2 symmetry. There are 110 symmetry adapted basis functions of A1 symmetry. There are 32 symmetry adapted basis functions of A2 symmetry. There are 45 symmetry adapted basis functions of B1 symmetry. There are 86 symmetry adapted basis functions of B2 symmetry. 273 basis functions, 418 primitive gaussians, 291 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 413.4459817217 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 2.63D-06 NBF= 110 32 45 86 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 110 32 45 86 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146413/Gau-2717404.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (A1) (A2) (B2) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A2) (B1) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -436.885378060 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003050239 -0.000000000 0.002058436 2 6 0.002948161 0.000000000 -0.001702122 3 6 -0.000257539 -0.000000000 -0.003670802 4 6 -0.000200252 0.000000000 -0.001615432 5 6 -0.013284611 -0.000000000 0.007669874 6 6 0.001298879 0.000000000 0.000981139 7 1 0.000399731 -0.000000000 0.000262180 8 7 -0.013464214 0.000000000 0.007773568 9 8 -0.009050801 -0.000000000 -0.034799495 10 8 0.025611846 -0.000000000 0.025237971 11 1 -0.000027189 -0.000000000 -0.000477267 12 1 0.000794222 0.000000000 -0.001059197 13 1 0.000867125 -0.000000000 -0.000500635 14 1 0.001314402 0.000000000 -0.000158218 ------------------------------------------------------------------- Cartesian Forces: Max 0.034799495 RMS 0.008607583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035047168 RMS 0.006759306 Search for a local minimum. Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.28D-02 DEPred=-2.16D-02 R= 5.91D-01 TightC=F SS= 1.41D+00 RLast= 2.78D-01 DXNew= 8.4853D-01 8.3341D-01 Trust test= 5.91D-01 RLast= 2.78D-01 DXMaxT set to 8.33D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.01302 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.22000 0.22000 0.23796 0.24171 Eigenvalues --- 0.25000 0.25000 0.31784 0.34812 0.34813 Eigenvalues --- 0.34813 0.34814 0.34892 0.38314 0.38496 Eigenvalues --- 0.41766 0.41790 0.41790 0.44855 0.45621 Eigenvalues --- 0.63709 RFO step: Lambda=-1.69879946D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.21544. Iteration 1 RMS(Cart)= 0.01596538 RMS(Int)= 0.00016436 Iteration 2 RMS(Cart)= 0.00018120 RMS(Int)= 0.00000570 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000570 ClnCor: largest displacement from symmetrization is 4.36D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63794 -0.00312 0.00353 -0.01243 -0.00891 2.62903 R2 2.63270 -0.00503 0.00224 -0.01515 -0.01291 2.61979 R3 2.04876 -0.00106 0.00029 -0.00349 -0.00319 2.04557 R4 2.63794 -0.00312 0.00353 -0.01243 -0.00891 2.62903 R5 2.04969 -0.00100 0.00037 -0.00336 -0.00300 2.04669 R6 2.63270 -0.00503 0.00224 -0.01515 -0.01291 2.61979 R7 2.04876 -0.00106 0.00029 -0.00349 -0.00319 2.04557 R8 2.63673 -0.00587 0.00214 -0.01651 -0.01436 2.62237 R9 2.04320 -0.00026 0.00138 -0.00315 -0.00177 2.04143 R10 2.63673 -0.00587 0.00214 -0.01651 -0.01436 2.62237 R11 2.77640 0.00358 -0.00078 0.00237 0.00159 2.77799 R12 2.04320 -0.00026 0.00138 -0.00315 -0.00177 2.04143 R13 2.27396 0.03505 0.04153 0.00089 0.04242 2.31637 R14 2.27396 0.03505 0.04153 0.00089 0.04242 2.31637 A1 2.09749 -0.00026 -0.00045 0.00042 -0.00004 2.09745 A2 2.09297 0.00094 0.00114 0.00270 0.00384 2.09681 A3 2.09272 -0.00068 -0.00070 -0.00311 -0.00380 2.08892 A4 2.09610 0.00051 0.00071 0.00188 0.00257 2.09868 A5 2.09354 -0.00026 -0.00035 -0.00094 -0.00129 2.09225 A6 2.09354 -0.00026 -0.00035 -0.00094 -0.00129 2.09225 A7 2.09749 -0.00026 -0.00045 0.00042 -0.00004 2.09745 A8 2.09297 0.00094 0.00114 0.00270 0.00384 2.09681 A9 2.09272 -0.00068 -0.00070 -0.00311 -0.00380 2.08892 A10 2.08082 -0.00211 -0.00101 -0.00781 -0.00881 2.07201 A11 2.11619 0.00147 -0.00124 0.01045 0.00920 2.12539 A12 2.08618 0.00064 0.00225 -0.00264 -0.00039 2.08578 A13 2.11364 0.00421 0.00220 0.01290 0.01512 2.12877 A14 2.08477 -0.00211 -0.00110 -0.00645 -0.00756 2.07721 A15 2.08477 -0.00211 -0.00110 -0.00645 -0.00756 2.07721 A16 2.08082 -0.00211 -0.00101 -0.00781 -0.00881 2.07201 A17 2.11619 0.00147 -0.00124 0.01045 0.00920 2.12539 A18 2.08618 0.00064 0.00225 -0.00264 -0.00039 2.08578 A19 2.06541 -0.00609 0.00307 -0.02552 -0.02245 2.04296 A20 2.06541 -0.00609 0.00307 -0.02552 -0.02245 2.04296 A21 2.15236 0.01219 -0.00614 0.05104 0.04490 2.19726 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.035047 0.000450 NO RMS Force 0.006759 0.000300 NO Maximum Displacement 0.077210 0.001800 NO RMS Displacement 0.016061 0.001200 NO Predicted change in Energy=-2.439357D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063485 -0.000000 -0.005093 2 6 0 0.066464 -0.000000 1.386127 3 6 0 1.269806 -0.000000 2.084317 4 6 0 2.473992 -0.000000 1.397402 5 6 0 2.450145 0.000000 0.009908 6 6 0 1.260463 -0.000000 -0.704491 7 1 0 1.288328 -0.000000 -1.784410 8 7 0 3.723245 0.000000 -0.725117 9 8 0 3.660228 0.000000 -1.949267 10 8 0 4.751882 0.000000 -0.058467 11 1 0 3.423161 0.000000 1.913230 12 1 0 1.270103 -0.000000 3.166785 13 1 0 -0.871496 -0.000000 1.927659 14 1 0 -0.873811 -0.000000 -0.546584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391223 0.000000 3 C 2.412643 1.391223 0.000000 4 C 2.788824 2.407554 1.386332 0.000000 5 C 2.386708 2.752438 2.386708 1.387699 0.000000 6 C 1.386332 2.407554 2.788824 2.427058 1.387699 7 H 2.160141 3.397830 3.868771 3.395545 2.137614 8 N 3.729918 4.222487 3.729918 2.462869 1.470049 9 O 4.088567 4.903059 4.688701 3.550683 2.302752 10 O 4.688701 4.903059 4.088567 2.703394 2.302752 11 H 3.868771 3.397830 2.160141 1.080278 2.137614 12 H 3.393632 2.149300 1.082468 2.140108 3.370218 13 H 2.147025 1.083064 2.147025 3.387250 3.835502 14 H 1.082468 2.149300 3.393632 3.871288 3.370218 6 7 8 9 10 6 C 0.000000 7 H 1.080278 0.000000 8 N 2.462869 2.655358 0.000000 9 O 2.703394 2.377623 1.225771 0.000000 10 O 3.550683 3.869765 1.225771 2.183307 0.000000 11 H 3.395545 4.269667 2.655358 3.869765 2.377623 12 H 3.871288 4.951228 4.600522 5.646829 4.746054 13 H 3.387250 4.294682 5.305551 5.963814 5.963814 14 H 2.140108 2.491397 4.600522 4.746054 5.646829 11 12 13 14 11 H 0.000000 12 H 2.491397 0.000000 13 H 4.294682 2.474244 0.000000 14 H 4.951228 4.287829 2.474244 0.000000 Stoichiometry C6H5NO2 Framework group C2V[C2(HCCN),SGV(C4H4O2)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.206321 -1.812099 2 6 0 0.000000 0.000000 -2.505128 3 6 0 -0.000000 -1.206321 -1.812099 4 6 0 -0.000000 -1.213529 -0.425786 5 6 0 -0.000000 0.000000 0.247310 6 6 0 0.000000 1.213529 -0.425786 7 1 0 0.000000 2.134833 0.138305 8 7 0 -0.000000 0.000000 1.717359 9 8 0 -0.000000 1.091654 2.274859 10 8 0 -0.000000 -1.091654 2.274859 11 1 0 -0.000000 -2.134833 0.138305 12 1 0 0.000000 -2.143915 -2.353075 13 1 0 0.000000 0.000000 -3.588192 14 1 0 0.000000 2.143915 -2.353075 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9843108 1.2968036 0.9783671 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A1 symmetry. There are 32 symmetry adapted cartesian basis functions of A2 symmetry. There are 45 symmetry adapted cartesian basis functions of B1 symmetry. There are 92 symmetry adapted cartesian basis functions of B2 symmetry. There are 110 symmetry adapted basis functions of A1 symmetry. There are 32 symmetry adapted basis functions of A2 symmetry. There are 45 symmetry adapted basis functions of B1 symmetry. There are 86 symmetry adapted basis functions of B2 symmetry. 273 basis functions, 418 primitive gaussians, 291 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 413.4912002928 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 2.44D-06 NBF= 110 32 45 86 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 110 32 45 86 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146413/Gau-2717404.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A2) (B1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (A2) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -436.887075582 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001511258 -0.000000000 0.000055450 2 6 -0.000820731 0.000000000 0.000473849 3 6 -0.000803650 -0.000000000 0.001281063 4 6 0.001866766 0.000000000 0.000617006 5 6 -0.002533240 -0.000000000 0.001462567 6 6 0.000399040 0.000000000 -0.001925170 7 1 -0.000133978 -0.000000000 -0.000031696 8 7 -0.003854329 0.000000000 0.002225298 9 8 0.005700030 -0.000000000 0.001023440 10 8 0.001963690 -0.000000000 -0.005448091 11 1 -0.000039540 -0.000000000 0.000131876 12 1 0.000091153 0.000000000 0.000241483 13 1 -0.000160398 -0.000000000 0.000092606 14 1 -0.000163554 0.000000000 -0.000199682 ------------------------------------------------------------------- Cartesian Forces: Max 0.005700030 RMS 0.001609853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008709366 RMS 0.001557061 Search for a local minimum. Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.70D-03 DEPred=-2.44D-03 R= 6.96D-01 TightC=F SS= 1.41D+00 RLast= 9.11D-02 DXNew= 1.4016D+00 2.7334D-01 Trust test= 6.96D-01 RLast= 9.11D-02 DXMaxT set to 8.33D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.01310 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.15907 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.21991 0.22000 0.23367 0.25000 Eigenvalues --- 0.25000 0.26356 0.32759 0.34810 0.34813 Eigenvalues --- 0.34813 0.34813 0.35012 0.38317 0.38470 Eigenvalues --- 0.41724 0.41790 0.41790 0.45621 0.48432 Eigenvalues --- 0.77547 RFO step: Lambda=-2.96211595D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.16825. Iteration 1 RMS(Cart)= 0.00720344 RMS(Int)= 0.00004129 Iteration 2 RMS(Cart)= 0.00004105 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 ClnCor: largest displacement from symmetrization is 7.07D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62903 0.00119 0.00150 0.00065 0.00215 2.63118 R2 2.61979 0.00195 0.00217 0.00093 0.00310 2.62289 R3 2.04557 0.00024 0.00054 -0.00012 0.00042 2.04599 R4 2.62903 0.00119 0.00150 0.00065 0.00215 2.63118 R5 2.04669 0.00019 0.00050 -0.00016 0.00034 2.04703 R6 2.61979 0.00195 0.00217 0.00093 0.00310 2.62289 R7 2.04557 0.00024 0.00054 -0.00012 0.00042 2.04599 R8 2.62237 0.00165 0.00242 0.00025 0.00267 2.62504 R9 2.04143 0.00003 0.00030 -0.00014 0.00016 2.04159 R10 2.62237 0.00165 0.00242 0.00025 0.00267 2.62504 R11 2.77799 0.00440 -0.00027 0.00874 0.00847 2.78646 R12 2.04143 0.00003 0.00030 -0.00014 0.00016 2.04159 R13 2.31637 -0.00132 -0.00714 0.00877 0.00164 2.31801 R14 2.31637 -0.00132 -0.00714 0.00877 0.00164 2.31801 A1 2.09745 0.00008 0.00001 0.00010 0.00011 2.09756 A2 2.09681 0.00005 -0.00065 0.00135 0.00071 2.09752 A3 2.08892 -0.00013 0.00064 -0.00146 -0.00082 2.08810 A4 2.09868 0.00008 -0.00043 0.00082 0.00039 2.09907 A5 2.09225 -0.00004 0.00022 -0.00041 -0.00019 2.09206 A6 2.09225 -0.00004 0.00022 -0.00041 -0.00019 2.09206 A7 2.09745 0.00008 0.00001 0.00010 0.00011 2.09756 A8 2.09681 0.00005 -0.00065 0.00135 0.00071 2.09752 A9 2.08892 -0.00013 0.00064 -0.00146 -0.00082 2.08810 A10 2.07201 -0.00009 0.00148 -0.00226 -0.00078 2.07123 A11 2.12539 -0.00009 -0.00155 0.00074 -0.00081 2.12458 A12 2.08578 0.00018 0.00007 0.00153 0.00160 2.08738 A13 2.12877 -0.00006 -0.00254 0.00350 0.00095 2.12972 A14 2.07721 0.00003 0.00127 -0.00175 -0.00048 2.07673 A15 2.07721 0.00003 0.00127 -0.00175 -0.00048 2.07673 A16 2.07201 -0.00009 0.00148 -0.00226 -0.00078 2.07123 A17 2.12539 -0.00009 -0.00155 0.00074 -0.00081 2.12458 A18 2.08578 0.00018 0.00007 0.00153 0.00160 2.08738 A19 2.04296 0.00435 0.00378 0.01035 0.01412 2.05709 A20 2.04296 0.00435 0.00378 0.01035 0.01412 2.05709 A21 2.19726 -0.00871 -0.00755 -0.02069 -0.02825 2.16901 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.008709 0.000450 NO RMS Force 0.001557 0.000300 NO Maximum Displacement 0.036216 0.001800 NO RMS Displacement 0.007203 0.001200 NO Predicted change in Energy=-2.085546D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059433 -0.000000 -0.004047 2 6 0 0.062686 -0.000000 1.388308 3 6 0 1.266874 -0.000000 2.087303 4 6 0 2.472698 0.000000 1.399945 5 6 0 2.448165 0.000000 0.011052 6 6 0 1.257615 -0.000000 -0.704642 7 1 0 1.284274 -0.000000 -1.784674 8 7 0 3.725146 0.000000 -0.726214 9 8 0 3.679393 0.000000 -1.951997 10 8 0 4.763829 0.000000 -0.073699 11 1 0 3.421363 0.000000 1.916873 12 1 0 1.267727 -0.000000 3.169993 13 1 0 -0.875430 -0.000000 1.929930 14 1 0 -0.877778 -0.000000 -0.546130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392359 0.000000 3 C 2.414883 1.392359 0.000000 4 C 2.791960 2.410040 1.387974 0.000000 5 C 2.388779 2.754513 2.388779 1.389110 0.000000 6 C 1.387974 2.410040 2.791960 2.430167 1.389110 7 H 2.161219 3.400013 3.872016 3.399139 2.139923 8 N 3.736172 4.229045 3.736172 2.467626 1.474532 9 O 4.110793 4.923231 4.704911 3.562531 2.317215 10 O 4.704911 4.923231 4.110793 2.724134 2.317215 11 H 3.872016 3.400013 2.161219 1.080361 2.139923 12 H 3.396248 2.150936 1.082690 2.141268 3.372291 13 H 2.148077 1.083243 2.148077 3.389815 3.837756 14 H 1.082690 2.150936 3.396248 3.874648 3.372291 6 7 8 9 10 6 C 0.000000 7 H 1.080361 0.000000 8 N 2.467626 2.660488 0.000000 9 O 2.724134 2.400957 1.226637 0.000000 10 O 3.562531 3.877466 1.226637 2.168872 0.000000 11 H 3.399139 4.274178 2.660488 3.877466 2.400957 12 H 3.874648 4.954694 4.606445 5.661353 4.769095 13 H 3.389815 4.296812 5.312288 5.984628 5.984628 14 H 2.141268 2.491677 4.606445 4.769095 5.661353 11 12 13 14 11 H 0.000000 12 H 2.491677 0.000000 13 H 4.296812 2.476061 0.000000 14 H 4.954694 4.291009 2.476061 0.000000 Stoichiometry C6H5NO2 Framework group C2V[C2(HCCN),SGV(C4H4O2)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.207441 -1.818743 2 6 0 -0.000000 -0.000000 -2.512103 3 6 0 -0.000000 -1.207441 -1.818743 4 6 0 -0.000000 -1.215084 -0.430789 5 6 0 0.000000 0.000000 0.242410 6 6 0 0.000000 1.215084 -0.430789 7 1 0 -0.000000 2.137089 0.132314 8 7 0 0.000000 0.000000 1.716942 9 8 0 0.000000 1.084436 2.290210 10 8 0 -0.000000 -1.084436 2.290210 11 1 0 -0.000000 -2.137089 0.132314 12 1 0 -0.000000 -2.145505 -2.359349 13 1 0 -0.000000 -0.000000 -3.595346 14 1 0 0.000000 2.145505 -2.359349 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9941910 1.2855921 0.9725589 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A1 symmetry. There are 32 symmetry adapted cartesian basis functions of A2 symmetry. There are 45 symmetry adapted cartesian basis functions of B1 symmetry. There are 92 symmetry adapted cartesian basis functions of B2 symmetry. There are 110 symmetry adapted basis functions of A1 symmetry. There are 32 symmetry adapted basis functions of A2 symmetry. There are 45 symmetry adapted basis functions of B1 symmetry. There are 86 symmetry adapted basis functions of B2 symmetry. 273 basis functions, 418 primitive gaussians, 291 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 412.7371613114 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 2.47D-06 NBF= 110 32 45 86 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 110 32 45 86 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146413/Gau-2717404.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A2) (B1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -436.887244017 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000278651 -0.000000000 0.000288249 2 6 -0.000009919 0.000000000 0.000005727 3 6 -0.000388956 -0.000000000 0.000097194 4 6 0.000937364 0.000000000 -0.000227559 5 6 -0.000800221 -0.000000000 0.000462008 6 6 0.000665754 0.000000000 -0.000698001 7 1 0.000111893 -0.000000000 -0.000070963 8 7 0.003045829 0.000000000 -0.001758510 9 8 -0.001275609 -0.000000000 0.001685029 10 8 -0.002097082 -0.000000000 0.000262195 11 1 0.000117403 -0.000000000 -0.000061420 12 1 0.000030283 0.000000000 0.000047745 13 1 -0.000031879 -0.000000000 0.000018405 14 1 -0.000026207 0.000000000 -0.000050098 ------------------------------------------------------------------- Cartesian Forces: Max 0.003045829 RMS 0.000761914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002067002 RMS 0.000467304 Search for a local minimum. Step number 5 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.68D-04 DEPred=-2.09D-04 R= 8.08D-01 TightC=F SS= 1.41D+00 RLast= 3.65D-02 DXNew= 1.4016D+00 1.0936D-01 Trust test= 8.08D-01 RLast= 3.65D-02 DXMaxT set to 8.33D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.01311 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.15824 0.16000 0.16000 0.16000 Eigenvalues --- 0.16018 0.21891 0.22000 0.22170 0.25000 Eigenvalues --- 0.25000 0.28241 0.34795 0.34812 0.34813 Eigenvalues --- 0.34813 0.34892 0.36572 0.38325 0.39669 Eigenvalues --- 0.41790 0.41790 0.42065 0.45621 0.48099 Eigenvalues --- 0.81242 RFO step: Lambda=-1.45058270D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.17748. Iteration 1 RMS(Cart)= 0.00156696 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 8.35D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63118 0.00018 -0.00038 0.00077 0.00039 2.63157 R2 2.62289 0.00041 -0.00055 0.00149 0.00094 2.62383 R3 2.04599 0.00005 -0.00007 0.00020 0.00012 2.04611 R4 2.63118 0.00018 -0.00038 0.00077 0.00039 2.63157 R5 2.04703 0.00004 -0.00006 0.00014 0.00008 2.04712 R6 2.62289 0.00041 -0.00055 0.00149 0.00094 2.62383 R7 2.04599 0.00005 -0.00007 0.00020 0.00012 2.04611 R8 2.62504 -0.00029 -0.00047 -0.00003 -0.00051 2.62453 R9 2.04159 0.00007 -0.00003 0.00018 0.00015 2.04173 R10 2.62504 -0.00029 -0.00047 -0.00003 -0.00051 2.62453 R11 2.78646 -0.00038 -0.00150 0.00233 0.00083 2.78729 R12 2.04159 0.00007 -0.00003 0.00018 0.00015 2.04173 R13 2.31801 -0.00164 -0.00029 -0.00213 -0.00242 2.31558 R14 2.31801 -0.00164 -0.00029 -0.00213 -0.00242 2.31558 A1 2.09756 -0.00004 -0.00002 -0.00000 -0.00002 2.09754 A2 2.09752 0.00005 -0.00013 0.00034 0.00022 2.09773 A3 2.08810 -0.00001 0.00015 -0.00034 -0.00019 2.08791 A4 2.09907 0.00008 -0.00007 0.00046 0.00039 2.09946 A5 2.09206 -0.00004 0.00003 -0.00023 -0.00019 2.09186 A6 2.09206 -0.00004 0.00003 -0.00023 -0.00019 2.09186 A7 2.09756 -0.00004 -0.00002 -0.00000 -0.00002 2.09754 A8 2.09752 0.00005 -0.00013 0.00034 0.00022 2.09773 A9 2.08810 -0.00001 0.00015 -0.00034 -0.00019 2.08791 A10 2.07123 -0.00037 0.00014 -0.00148 -0.00134 2.06988 A11 2.12458 0.00030 0.00014 0.00115 0.00129 2.12587 A12 2.08738 0.00007 -0.00028 0.00033 0.00005 2.08743 A13 2.12972 0.00073 -0.00017 0.00251 0.00235 2.13207 A14 2.07673 -0.00037 0.00008 -0.00126 -0.00117 2.07556 A15 2.07673 -0.00037 0.00008 -0.00126 -0.00117 2.07556 A16 2.07123 -0.00037 0.00014 -0.00148 -0.00134 2.06988 A17 2.12458 0.00030 0.00014 0.00115 0.00129 2.12587 A18 2.08738 0.00007 -0.00028 0.00033 0.00005 2.08743 A19 2.05709 -0.00103 -0.00251 -0.00035 -0.00286 2.05423 A20 2.05709 -0.00103 -0.00251 -0.00035 -0.00286 2.05423 A21 2.16901 0.00207 0.00501 0.00070 0.00571 2.17473 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002067 0.000450 NO RMS Force 0.000467 0.000300 NO Maximum Displacement 0.006837 0.001800 NO RMS Displacement 0.001567 0.001200 NO Predicted change in Energy=-1.549863D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059646 -0.000000 -0.004534 2 6 0 0.063171 -0.000000 1.388028 3 6 0 1.267403 -0.000000 2.087362 4 6 0 2.473775 -0.000000 1.399963 5 6 0 2.447617 0.000000 0.011368 6 6 0 1.258137 0.000000 -0.705583 7 1 0 1.286012 0.000000 -1.785662 8 7 0 3.724979 0.000000 -0.726118 9 8 0 3.675775 0.000000 -1.950483 10 8 0 4.760708 0.000000 -0.071323 11 1 0 3.423088 -0.000000 1.915862 12 1 0 1.268277 -0.000000 3.170118 13 1 0 -0.874983 -0.000000 1.929672 14 1 0 -0.877611 -0.000000 -0.546669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392566 0.000000 3 C 2.415513 1.392566 0.000000 4 C 2.792960 2.410633 1.388471 0.000000 5 C 2.388024 2.753321 2.388024 1.388841 0.000000 6 C 1.388471 2.410633 2.792960 2.431275 1.388841 7 H 2.162497 3.401125 3.873069 3.399851 2.139777 8 N 3.735686 4.228292 3.735686 2.466927 1.474971 9 O 4.106471 4.919000 4.701537 3.559535 2.314569 10 O 4.701537 4.919000 4.106471 2.719328 2.314569 11 H 3.873069 3.401125 2.162497 1.080439 2.139777 12 H 3.396940 2.151308 1.082756 2.141652 3.371727 13 H 2.148181 1.083287 2.148181 3.390394 3.836608 14 H 1.082756 2.151308 3.396940 3.875714 3.371727 6 7 8 9 10 6 C 0.000000 7 H 1.080439 0.000000 8 N 2.466927 2.659172 0.000000 9 O 2.719328 2.395440 1.225354 0.000000 10 O 3.559535 3.874594 1.225354 2.169867 0.000000 11 H 3.399851 4.274153 2.659172 3.874594 2.395440 12 H 3.875714 4.955812 4.606087 5.658321 4.764873 13 H 3.390394 4.298094 5.311579 5.980385 5.980385 14 H 2.141652 2.493264 4.606087 4.764873 5.658321 11 12 13 14 11 H 0.000000 12 H 2.493264 0.000000 13 H 4.298094 2.476343 0.000000 14 H 4.955812 4.291776 2.476343 0.000000 Stoichiometry C6H5NO2 Framework group C2V[C2(HCCN),SGV(C4H4O2)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.207756 -1.817651 2 6 0 -0.000000 -0.000000 -2.510879 3 6 0 -0.000000 -1.207756 -1.817651 4 6 0 -0.000000 -1.215637 -0.429202 5 6 0 0.000000 0.000000 0.242442 6 6 0 0.000000 1.215637 -0.429202 7 1 0 0.000000 2.137076 0.134977 8 7 0 0.000000 0.000000 1.717412 9 8 0 0.000000 1.084934 2.286983 10 8 0 -0.000000 -1.084934 2.286983 11 1 0 -0.000000 -2.137076 0.134977 12 1 0 -0.000000 -2.145888 -2.358271 13 1 0 -0.000000 -0.000000 -3.594167 14 1 0 0.000000 2.145888 -2.358271 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9914049 1.2877793 0.9736445 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A1 symmetry. There are 32 symmetry adapted cartesian basis functions of A2 symmetry. There are 45 symmetry adapted cartesian basis functions of B1 symmetry. There are 92 symmetry adapted cartesian basis functions of B2 symmetry. There are 110 symmetry adapted basis functions of A1 symmetry. There are 32 symmetry adapted basis functions of A2 symmetry. There are 45 symmetry adapted basis functions of B1 symmetry. There are 86 symmetry adapted basis functions of B2 symmetry. 273 basis functions, 418 primitive gaussians, 291 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 412.8769573108 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 2.46D-06 NBF= 110 32 45 86 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 110 32 45 86 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146413/Gau-2717404.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A2) (B1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -436.887260670 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040032 -0.000000000 0.000133144 2 6 0.000097571 0.000000000 -0.000056332 3 6 -0.000135322 -0.000000000 -0.000031903 4 6 0.000180045 0.000000000 -0.000047704 5 6 -0.000475082 -0.000000000 0.000274289 6 6 0.000131335 0.000000000 -0.000132072 7 1 0.000021160 -0.000000000 0.000037895 8 7 0.000461912 0.000000000 -0.000266685 9 8 -0.000027067 -0.000000000 0.000164309 10 8 -0.000155829 -0.000000000 -0.000058714 11 1 -0.000022238 -0.000000000 -0.000037273 12 1 -0.000016418 0.000000000 0.000007220 13 1 -0.000005573 -0.000000000 0.000003218 14 1 -0.000014462 0.000000000 0.000010608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475082 RMS 0.000135055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322180 RMS 0.000060476 Search for a local minimum. Step number 6 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.67D-05 DEPred=-1.55D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 8.93D-03 DXNew= 1.4016D+00 2.6783D-02 Trust test= 1.07D+00 RLast= 8.93D-03 DXMaxT set to 8.33D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00230 0.01312 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.15555 0.16000 0.16000 0.16000 Eigenvalues --- 0.16021 0.19475 0.22000 0.22003 0.25000 Eigenvalues --- 0.25000 0.26379 0.34762 0.34812 0.34813 Eigenvalues --- 0.34813 0.34915 0.36858 0.38329 0.41302 Eigenvalues --- 0.41702 0.41790 0.41790 0.45621 0.50074 Eigenvalues --- 0.79344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-9.61317854D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13777 -0.13777 Iteration 1 RMS(Cart)= 0.00020472 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 4.24D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63157 -0.00008 0.00005 -0.00032 -0.00026 2.63131 R2 2.62383 0.00007 0.00013 0.00001 0.00014 2.62397 R3 2.04611 0.00001 0.00002 -0.00001 0.00001 2.04612 R4 2.63157 -0.00008 0.00005 -0.00032 -0.00026 2.63131 R5 2.04712 0.00001 0.00001 -0.00001 0.00000 2.04712 R6 2.62383 0.00007 0.00013 0.00001 0.00014 2.62397 R7 2.04611 0.00001 0.00002 -0.00001 0.00001 2.04612 R8 2.62453 -0.00008 -0.00007 -0.00025 -0.00032 2.62421 R9 2.04173 -0.00004 0.00002 -0.00016 -0.00014 2.04160 R10 2.62453 -0.00008 -0.00007 -0.00025 -0.00032 2.62421 R11 2.78729 0.00032 0.00011 0.00135 0.00147 2.78876 R12 2.04173 -0.00004 0.00002 -0.00016 -0.00014 2.04160 R13 2.31558 -0.00016 -0.00033 -0.00006 -0.00039 2.31519 R14 2.31558 -0.00016 -0.00033 -0.00006 -0.00039 2.31519 A1 2.09754 -0.00000 -0.00000 -0.00001 -0.00001 2.09753 A2 2.09773 -0.00001 0.00003 -0.00010 -0.00007 2.09766 A3 2.08791 0.00002 -0.00003 0.00011 0.00008 2.08799 A4 2.09946 0.00004 0.00005 0.00015 0.00020 2.09966 A5 2.09186 -0.00002 -0.00003 -0.00007 -0.00010 2.09176 A6 2.09186 -0.00002 -0.00003 -0.00007 -0.00010 2.09176 A7 2.09754 -0.00000 -0.00000 -0.00001 -0.00001 2.09753 A8 2.09773 -0.00001 0.00003 -0.00010 -0.00007 2.09766 A9 2.08791 0.00002 -0.00003 0.00011 0.00008 2.08799 A10 2.06988 -0.00006 -0.00019 -0.00023 -0.00042 2.06947 A11 2.12587 0.00005 0.00018 0.00024 0.00042 2.12629 A12 2.08743 0.00001 0.00001 -0.00001 -0.00000 2.08743 A13 2.13207 0.00010 0.00032 0.00033 0.00066 2.13272 A14 2.07556 -0.00005 -0.00016 -0.00017 -0.00033 2.07523 A15 2.07556 -0.00005 -0.00016 -0.00017 -0.00033 2.07523 A16 2.06988 -0.00006 -0.00019 -0.00023 -0.00042 2.06947 A17 2.12587 0.00005 0.00018 0.00024 0.00042 2.12629 A18 2.08743 0.00001 0.00001 -0.00001 -0.00000 2.08743 A19 2.05423 -0.00003 -0.00039 0.00022 -0.00017 2.05406 A20 2.05423 -0.00003 -0.00039 0.00022 -0.00017 2.05406 A21 2.17473 0.00005 0.00079 -0.00044 0.00035 2.17507 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000786 0.001800 YES RMS Displacement 0.000205 0.001200 YES Predicted change in Energy=-4.806599D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3926 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3885 -DE/DX = 0.0001 ! ! R3 R(1,14) 1.0828 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3926 -DE/DX = -0.0001 ! ! R5 R(2,13) 1.0833 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3885 -DE/DX = 0.0001 ! ! R7 R(3,12) 1.0828 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3888 -DE/DX = -0.0001 ! ! R9 R(4,11) 1.0804 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3888 -DE/DX = -0.0001 ! ! R11 R(5,8) 1.475 -DE/DX = 0.0003 ! ! R12 R(6,7) 1.0804 -DE/DX = 0.0 ! ! R13 R(8,9) 1.2254 -DE/DX = -0.0002 ! ! R14 R(8,10) 1.2254 -DE/DX = -0.0002 ! ! A1 A(2,1,6) 120.1802 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.1913 -DE/DX = 0.0 ! ! A3 A(6,1,14) 119.6285 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2901 -DE/DX = 0.0 ! ! A5 A(1,2,13) 119.855 -DE/DX = 0.0 ! ! A6 A(3,2,13) 119.855 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1802 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.1913 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.6285 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.5956 -DE/DX = -0.0001 ! ! A11 A(3,4,11) 121.8036 -DE/DX = 0.0001 ! ! A12 A(5,4,11) 119.6008 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1584 -DE/DX = 0.0001 ! ! A14 A(4,5,8) 118.9208 -DE/DX = 0.0 ! ! A15 A(6,5,8) 118.9208 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.5956 -DE/DX = -0.0001 ! ! A17 A(1,6,7) 121.8036 -DE/DX = 0.0001 ! ! A18 A(5,6,7) 119.6008 -DE/DX = 0.0 ! ! A19 A(5,8,9) 117.6987 -DE/DX = 0.0 ! ! A20 A(5,8,10) 117.6987 -DE/DX = 0.0 ! ! A21 A(9,8,10) 124.6027 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 180.0 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 180.0 -DE/DX = 0.0 ! ! D26 D(4,5,8,10) 0.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 0.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059646 -0.000000 -0.004534 2 6 0 0.063171 -0.000000 1.388028 3 6 0 1.267403 -0.000000 2.087362 4 6 0 2.473775 -0.000000 1.399963 5 6 0 2.447617 0.000000 0.011368 6 6 0 1.258137 0.000000 -0.705583 7 1 0 1.286012 0.000000 -1.785662 8 7 0 3.724979 0.000000 -0.726118 9 8 0 3.675775 0.000000 -1.950483 10 8 0 4.760708 0.000000 -0.071323 11 1 0 3.423088 -0.000000 1.915862 12 1 0 1.268277 -0.000000 3.170118 13 1 0 -0.874983 -0.000000 1.929672 14 1 0 -0.877611 -0.000000 -0.546669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392566 0.000000 3 C 2.415513 1.392566 0.000000 4 C 2.792960 2.410633 1.388471 0.000000 5 C 2.388024 2.753321 2.388024 1.388841 0.000000 6 C 1.388471 2.410633 2.792960 2.431275 1.388841 7 H 2.162497 3.401125 3.873069 3.399851 2.139777 8 N 3.735686 4.228292 3.735686 2.466927 1.474971 9 O 4.106471 4.919000 4.701537 3.559535 2.314569 10 O 4.701537 4.919000 4.106471 2.719328 2.314569 11 H 3.873069 3.401125 2.162497 1.080439 2.139777 12 H 3.396940 2.151308 1.082756 2.141652 3.371727 13 H 2.148181 1.083287 2.148181 3.390394 3.836608 14 H 1.082756 2.151308 3.396940 3.875714 3.371727 6 7 8 9 10 6 C 0.000000 7 H 1.080439 0.000000 8 N 2.466927 2.659172 0.000000 9 O 2.719328 2.395440 1.225354 0.000000 10 O 3.559535 3.874594 1.225354 2.169867 0.000000 11 H 3.399851 4.274153 2.659172 3.874594 2.395440 12 H 3.875714 4.955812 4.606087 5.658321 4.764873 13 H 3.390394 4.298094 5.311579 5.980385 5.980385 14 H 2.141652 2.493264 4.606087 4.764873 5.658321 11 12 13 14 11 H 0.000000 12 H 2.493264 0.000000 13 H 4.298094 2.476343 0.000000 14 H 4.955812 4.291776 2.476343 0.000000 Stoichiometry C6H5NO2 Framework group C2V[C2(HCCN),SGV(C4H4O2)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.207756 -1.817651 2 6 0 -0.000000 0.000000 -2.510879 3 6 0 -0.000000 -1.207756 -1.817651 4 6 0 -0.000000 -1.215637 -0.429202 5 6 0 0.000000 0.000000 0.242442 6 6 0 0.000000 1.215637 -0.429202 7 1 0 -0.000000 2.137076 0.134977 8 7 0 0.000000 0.000000 1.717412 9 8 0 0.000000 1.084934 2.286983 10 8 0 -0.000000 -1.084934 2.286983 11 1 0 -0.000000 -2.137076 0.134977 12 1 0 -0.000000 -2.145888 -2.358271 13 1 0 -0.000000 0.000000 -3.594167 14 1 0 0.000000 2.145888 -2.358271 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9914049 1.2877793 0.9736445 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A2) (B1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.16631 -19.16628 -14.56092 -10.24795 -10.21141 Alpha occ. eigenvalues -- -10.21139 -10.21011 -10.20725 -10.20719 -1.24186 Alpha occ. eigenvalues -- -1.06863 -0.90505 -0.82029 -0.78662 -0.71511 Alpha occ. eigenvalues -- -0.64548 -0.61095 -0.57738 -0.54715 -0.52866 Alpha occ. eigenvalues -- -0.52362 -0.48687 -0.47788 -0.46066 -0.40551 Alpha occ. eigenvalues -- -0.40203 -0.38379 -0.32759 -0.32454 -0.30767 Alpha occ. eigenvalues -- -0.29593 -0.29125 Alpha virt. eigenvalues -- -0.10589 -0.04528 -0.01881 -0.00805 0.01382 Alpha virt. eigenvalues -- 0.01946 0.03519 0.04461 0.04718 0.05643 Alpha virt. eigenvalues -- 0.07754 0.08087 0.08190 0.09788 0.11220 Alpha virt. eigenvalues -- 0.11500 0.12511 0.12995 0.13108 0.13573 Alpha virt. eigenvalues -- 0.13932 0.14016 0.17117 0.17243 0.17900 Alpha virt. eigenvalues -- 0.18368 0.18655 0.18849 0.19325 0.19334 Alpha virt. eigenvalues -- 0.19511 0.20503 0.21142 0.21423 0.24504 Alpha virt. eigenvalues -- 0.24894 0.25320 0.25529 0.26159 0.26635 Alpha virt. eigenvalues -- 0.28677 0.29640 0.30076 0.30219 0.30926 Alpha virt. eigenvalues -- 0.32170 0.34884 0.38051 0.39250 0.40377 Alpha virt. eigenvalues -- 0.42726 0.43160 0.46304 0.47466 0.47652 Alpha virt. eigenvalues -- 0.48585 0.50196 0.50381 0.50963 0.52455 Alpha virt. eigenvalues -- 0.53174 0.55795 0.56718 0.58037 0.59871 Alpha virt. eigenvalues -- 0.60307 0.60338 0.61122 0.62859 0.63081 Alpha virt. eigenvalues -- 0.65281 0.68006 0.68019 0.69641 0.73335 Alpha virt. eigenvalues -- 0.73379 0.75305 0.76486 0.77994 0.78564 Alpha virt. eigenvalues -- 0.78945 0.80448 0.80635 0.80911 0.81908 Alpha virt. eigenvalues -- 0.82149 0.84072 0.86595 0.90460 0.96476 Alpha virt. eigenvalues -- 0.98361 1.01355 1.02644 1.04217 1.06354 Alpha virt. eigenvalues -- 1.06611 1.11807 1.11989 1.12147 1.14309 Alpha virt. eigenvalues -- 1.14792 1.16439 1.20066 1.20230 1.21184 Alpha virt. eigenvalues -- 1.22596 1.23297 1.27136 1.27480 1.29109 Alpha virt. eigenvalues -- 1.29608 1.32432 1.32677 1.33115 1.33570 Alpha virt. eigenvalues -- 1.45896 1.47104 1.49580 1.50514 1.51187 Alpha virt. eigenvalues -- 1.53482 1.53516 1.59188 1.60073 1.63951 Alpha virt. eigenvalues -- 1.64114 1.68015 1.69686 1.70506 1.72193 Alpha virt. eigenvalues -- 1.75560 1.76669 1.83377 1.86128 1.88375 Alpha virt. eigenvalues -- 1.89692 1.97074 2.02625 2.06833 2.08479 Alpha virt. eigenvalues -- 2.19681 2.22130 2.26276 2.31982 2.32305 Alpha virt. eigenvalues -- 2.38704 2.52501 2.57314 2.58354 2.59654 Alpha virt. eigenvalues -- 2.62056 2.64673 2.67837 2.70007 2.73839 Alpha virt. eigenvalues -- 2.74167 2.75832 2.80667 2.81008 2.81050 Alpha virt. eigenvalues -- 2.81769 2.83051 2.85359 2.96443 3.03411 Alpha virt. eigenvalues -- 3.06696 3.07826 3.09798 3.10194 3.15322 Alpha virt. eigenvalues -- 3.19359 3.25413 3.25950 3.26220 3.26523 Alpha virt. eigenvalues -- 3.28460 3.32281 3.36710 3.39859 3.41465 Alpha virt. eigenvalues -- 3.43040 3.47586 3.50224 3.54187 3.55515 Alpha virt. eigenvalues -- 3.55688 3.56504 3.57481 3.61366 3.61978 Alpha virt. eigenvalues -- 3.71500 3.72836 3.73327 3.78473 3.79439 Alpha virt. eigenvalues -- 3.80245 3.86716 3.87418 3.89746 3.91982 Alpha virt. eigenvalues -- 3.93329 4.01742 4.04675 4.28120 4.41402 Alpha virt. eigenvalues -- 4.51663 4.57348 4.63282 4.77782 4.80068 Alpha virt. eigenvalues -- 4.80983 4.82521 5.00419 5.01837 5.03524 Alpha virt. eigenvalues -- 5.05010 5.09876 5.27293 5.47728 5.50922 Alpha virt. eigenvalues -- 5.98850 6.33071 6.71779 6.73609 6.80738 Alpha virt. eigenvalues -- 6.83228 6.91759 6.95425 7.04099 7.16584 Alpha virt. eigenvalues -- 7.25491 7.28554 23.60568 23.97580 23.97690 Alpha virt. eigenvalues -- 24.04717 24.11121 24.11505 35.55164 49.94002 Alpha virt. eigenvalues -- 50.05226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.152957 0.461219 0.185935 -0.911712 -0.694428 0.522471 2 C 0.461219 5.390670 0.461219 0.025361 -0.637302 0.025361 3 C 0.185935 0.461219 6.152957 0.522471 -0.694428 -0.911712 4 C -0.911712 0.025361 0.522471 7.990510 -0.044638 -1.877673 5 C -0.694428 -0.637302 -0.694428 -0.044638 8.133707 -0.044638 6 C 0.522471 0.025361 -0.911712 -1.877673 -0.044638 7.990510 7 H -0.070019 0.023800 -0.004920 0.006592 -0.075950 0.474934 8 N -0.040457 0.037425 -0.040457 0.034761 -0.017795 0.034761 9 O 0.141698 -0.001850 0.011181 0.004487 -0.381665 0.178558 10 O 0.011181 -0.001850 0.141698 0.178558 -0.381665 0.004487 11 H -0.004920 0.023800 -0.070019 0.474934 -0.075950 0.006592 12 H 0.024511 -0.080239 0.438642 -0.069647 0.031264 -0.004552 13 H -0.064501 0.431119 -0.064501 0.021598 -0.005988 0.021598 14 H 0.438642 -0.080239 0.024511 -0.004552 0.031264 -0.069647 7 8 9 10 11 12 1 C -0.070019 -0.040457 0.141698 0.011181 -0.004920 0.024511 2 C 0.023800 0.037425 -0.001850 -0.001850 0.023800 -0.080239 3 C -0.004920 -0.040457 0.011181 0.141698 -0.070019 0.438642 4 C 0.006592 0.034761 0.004487 0.178558 0.474934 -0.069647 5 C -0.075950 -0.017795 -0.381665 -0.381665 -0.075950 0.031264 6 C 0.474934 0.034761 0.178558 0.004487 0.006592 -0.004552 7 H 0.516970 -0.009610 0.003430 0.000235 -0.000278 0.000083 8 N -0.009610 6.168806 0.433506 0.433506 -0.009610 -0.000443 9 O 0.003430 0.433506 7.827176 -0.055714 0.000235 0.000041 10 O 0.000235 0.433506 -0.055714 7.827176 0.003430 0.000139 11 H -0.000278 -0.009610 0.000235 0.003430 0.516970 -0.004998 12 H 0.000083 -0.000443 0.000041 0.000139 -0.004998 0.572823 13 H -0.000313 0.000417 -0.000007 -0.000007 -0.000313 -0.005354 14 H -0.004998 -0.000443 0.000139 0.000041 0.000083 -0.000370 13 14 1 C -0.064501 0.438642 2 C 0.431119 -0.080239 3 C -0.064501 0.024511 4 C 0.021598 -0.004552 5 C -0.005988 0.031264 6 C 0.021598 -0.069647 7 H -0.000313 -0.004998 8 N 0.000417 -0.000443 9 O -0.000007 0.000139 10 O -0.000007 0.000041 11 H -0.000313 0.000083 12 H -0.005354 -0.000370 13 H 0.573550 -0.005354 14 H -0.005354 0.572823 Mulliken charges: 1 1 C -0.152578 2 C -0.078496 3 C -0.152578 4 C -0.351051 5 C 0.858212 6 C -0.351051 7 H 0.140043 8 N -0.024366 9 O -0.161215 10 O -0.161215 11 H 0.140043 12 H 0.098098 13 H 0.098056 14 H 0.098098 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.054480 2 C 0.019560 3 C -0.054480 4 C -0.211008 5 C 0.858212 6 C -0.211008 8 N -0.024366 9 O -0.161215 10 O -0.161215 Electronic spatial extent (au): = 1119.7056 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -4.8075 Tot= 4.8075 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.2638 YY= -47.9990 ZZ= -55.7529 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9252 YY= 4.3396 ZZ= -3.4144 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -30.9010 XYY= 0.0000 XXY= 0.0000 XXZ= 12.8885 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.4776 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -57.0357 YYYY= -351.9403 ZZZZ= -1015.8222 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -79.5091 XXZZ= -184.9135 YYZZ= -233.2898 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 4.128769573108D+02 E-N=-1.846118155621D+03 KE= 4.352558251008D+02 Symmetry A1 KE= 2.669079579091D+02 Symmetry A2 KE= 7.160526639033D+00 Symmetry B1 KE= 8.108426347787D+00 Symmetry B2 KE= 1.530789142049D+02 B after Tr= 0.056572 0.000000 -0.032662 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C 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,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 N,5,B7,6,A6,1,D5,0 O,8,B8,5,A7,6,D6,0 O,8,B9,5,A8,6,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,4,A10,5,D9,0 H,2,B12,1,A11,6,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.39256644 B2=1.39256644 B3=1.38847105 B4=1.38884135 B5=1.38847105 B6=1.08043891 B7=1.47497052 B8=1.22535367 B9=1.22535367 B10=1.08043891 B11=1.08275646 B12=1.08328721 B13=1.08275646 A1=120.29005457 A2=120.18018391 A3=118.59560423 A4=120.18018391 A5=121.80355339 A6=118.92081542 A7=117.69866518 A8=117.69866518 A9=119.60084238 A10=119.62849037 A11=119.85497272 A12=120.19132572 D1=0. D2=0. D3=0. D4=180. D5=180. D6=0. D7=180. D8=180. D9=180. D10=180. D11=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C6H5N1O2\BESSELMAN\03-A ug-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C6H5O2N nitrobenzene C2v\\0,1\C,0.0596460742,0.,-0.0045337342\C,0.0631709396,0 .,1.388028241\C,1.2674025538,0.,2.0873618516\C,2.4737748479,0.,1.39996 25944\C,2.4476171177,0.,0.0113675982\C,1.2581374406,0.,-0.7055831588\H ,1.286011766,0.,-1.7856624395\N,3.7249790575,0.,-0.7261176616\O,3.6757 748943,0.,-1.950483032\O,4.7607084902,0.,-0.071322921\H,3.4230881059,0 .,1.9158623608\H,1.268277486,0.,3.1701179557\H,-0.8749833021,0.,1.9296 71845\H,-0.877610752,0.,-0.5466694998\\Version=ES64L-G16RevC.01\State= 1-A1\HF=-436.8872607\RMSD=5.059e-09\RMSF=1.351e-04\Dipole=-1.6380047,0 .,0.9457024\Quadrupole=-1.0972857,-0.6878567,1.7851424,0.,2.496256,0.\ PG=C02V [C2(H1C1C1N1),SGV(C4H4O2)]\\@ The archive entry for this job was punched. You never know when you're making a memory. -- Rickie Lee Jones Job cpu time: 0 days 0 hours 9 minutes 29.6 seconds. Elapsed time: 0 days 0 hours 9 minutes 31.6 seconds. File lengths (MBytes): RWF= 51 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 3 21:46:42 2024. 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-1704971/146413/Gau-2717404.chk" ------------------------ C6H5O2N nitrobenzene C2v ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0596460742,0.,-0.0045337342 C,0,0.0631709396,0.,1.388028241 C,0,1.2674025538,0.,2.0873618516 C,0,2.4737748479,0.,1.3999625944 C,0,2.4476171177,0.,0.0113675982 C,0,1.2581374406,0.,-0.7055831588 H,0,1.286011766,0.,-1.7856624395 N,0,3.7249790575,0.,-0.7261176616 O,0,3.6757748943,0.,-1.950483032 O,0,4.7607084902,0.,-0.071322921 H,0,3.4230881059,0.,1.9158623608 H,0,1.268277486,0.,3.1701179557 H,0,-0.8749833021,0.,1.929671845 H,0,-0.877610752,0.,-0.5466694998 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3926 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0828 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3926 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.0833 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3885 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.0828 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3888 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0804 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3888 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.475 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0804 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.2254 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.2254 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1802 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 120.1913 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 119.6285 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2901 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 119.855 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 119.855 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1802 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.1913 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 119.6285 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.5956 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.8036 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 119.6008 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.1584 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 118.9208 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 118.9208 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 118.5956 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 121.8036 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.6008 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 117.6987 calculate D2E/DX2 analytically ! ! A20 A(5,8,10) 117.6987 calculate D2E/DX2 analytically ! ! A21 A(9,8,10) 124.6027 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) 180.0 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,13) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 180.0 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,12) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 180.0 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(11,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(11,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) 180.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,10) 0.0 calculate D2E/DX2 analytically ! ! D27 D(6,5,8,9) 0.0 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,10) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059646 -0.000000 -0.004534 2 6 0 0.063171 -0.000000 1.388028 3 6 0 1.267403 -0.000000 2.087362 4 6 0 2.473775 -0.000000 1.399963 5 6 0 2.447617 0.000000 0.011368 6 6 0 1.258137 0.000000 -0.705583 7 1 0 1.286012 0.000000 -1.785662 8 7 0 3.724979 0.000000 -0.726118 9 8 0 3.675775 0.000000 -1.950483 10 8 0 4.760708 0.000000 -0.071323 11 1 0 3.423088 -0.000000 1.915862 12 1 0 1.268277 -0.000000 3.170118 13 1 0 -0.874983 -0.000000 1.929672 14 1 0 -0.877611 -0.000000 -0.546669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392566 0.000000 3 C 2.415513 1.392566 0.000000 4 C 2.792960 2.410633 1.388471 0.000000 5 C 2.388024 2.753321 2.388024 1.388841 0.000000 6 C 1.388471 2.410633 2.792960 2.431275 1.388841 7 H 2.162497 3.401125 3.873069 3.399851 2.139777 8 N 3.735686 4.228292 3.735686 2.466927 1.474971 9 O 4.106471 4.919000 4.701537 3.559535 2.314569 10 O 4.701537 4.919000 4.106471 2.719328 2.314569 11 H 3.873069 3.401125 2.162497 1.080439 2.139777 12 H 3.396940 2.151308 1.082756 2.141652 3.371727 13 H 2.148181 1.083287 2.148181 3.390394 3.836608 14 H 1.082756 2.151308 3.396940 3.875714 3.371727 6 7 8 9 10 6 C 0.000000 7 H 1.080439 0.000000 8 N 2.466927 2.659172 0.000000 9 O 2.719328 2.395440 1.225354 0.000000 10 O 3.559535 3.874594 1.225354 2.169867 0.000000 11 H 3.399851 4.274153 2.659172 3.874594 2.395440 12 H 3.875714 4.955812 4.606087 5.658321 4.764873 13 H 3.390394 4.298094 5.311579 5.980385 5.980385 14 H 2.141652 2.493264 4.606087 4.764873 5.658321 11 12 13 14 11 H 0.000000 12 H 2.493264 0.000000 13 H 4.298094 2.476343 0.000000 14 H 4.955812 4.291776 2.476343 0.000000 Stoichiometry C6H5NO2 Framework group C2V[C2(HCCN),SGV(C4H4O2)] Deg. of freedom 13 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.207756 -1.817651 2 6 0 -0.000000 0.000000 -2.510879 3 6 0 -0.000000 -1.207756 -1.817651 4 6 0 -0.000000 -1.215637 -0.429202 5 6 0 0.000000 0.000000 0.242442 6 6 0 0.000000 1.215637 -0.429202 7 1 0 -0.000000 2.137076 0.134977 8 7 0 0.000000 0.000000 1.717412 9 8 0 0.000000 1.084934 2.286983 10 8 0 -0.000000 -1.084934 2.286983 11 1 0 -0.000000 -2.137076 0.134977 12 1 0 -0.000000 -2.145888 -2.358271 13 1 0 -0.000000 0.000000 -3.594167 14 1 0 0.000000 2.145888 -2.358271 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9914049 1.2877793 0.9736445 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 122 symmetry adapted cartesian basis functions of A1 symmetry. There are 32 symmetry adapted cartesian basis functions of A2 symmetry. There are 45 symmetry adapted cartesian basis functions of B1 symmetry. There are 92 symmetry adapted cartesian basis functions of B2 symmetry. There are 110 symmetry adapted basis functions of A1 symmetry. There are 32 symmetry adapted basis functions of A2 symmetry. There are 45 symmetry adapted basis functions of B1 symmetry. There are 86 symmetry adapted basis functions of B2 symmetry. 273 basis functions, 418 primitive gaussians, 291 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 412.8769573108 Hartrees. NAtoms= 14 NActive= 14 NUniq= 9 SFac= 2.42D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 273 RedAO= T EigKep= 2.46D-06 NBF= 110 32 45 86 NBsUse= 273 1.00D-06 EigRej= -1.00D+00 NBFU= 110 32 45 86 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146413/Gau-2717404.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A2) (B1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -436.887260670 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 273 NBasis= 273 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 273 NOA= 32 NOB= 32 NVA= 241 NVB= 241 **** Warning!!: The largest alpha MO coefficient is 0.15814862D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 30. 30 vectors produced by pass 0 Test12= 2.57D-14 3.33D-09 XBig12= 1.51D+02 8.86D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 2.57D-14 3.33D-09 XBig12= 1.12D+02 4.80D+00. 30 vectors produced by pass 2 Test12= 2.57D-14 3.33D-09 XBig12= 2.61D+00 2.40D-01. 30 vectors produced by pass 3 Test12= 2.57D-14 3.33D-09 XBig12= 3.24D-02 2.54D-02. 30 vectors produced by pass 4 Test12= 2.57D-14 3.33D-09 XBig12= 1.95D-04 2.68D-03. 30 vectors produced by pass 5 Test12= 2.57D-14 3.33D-09 XBig12= 5.99D-07 1.26D-04. 22 vectors produced by pass 6 Test12= 2.57D-14 3.33D-09 XBig12= 1.22D-09 4.81D-06. 3 vectors produced by pass 7 Test12= 2.57D-14 3.33D-09 XBig12= 2.13D-12 2.12D-07. 2 vectors produced by pass 8 Test12= 2.57D-14 3.33D-09 XBig12= 4.42D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 207 with 30 vectors. Isotropic polarizability for W= 0.000000 85.74 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 (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A2) (B1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.16631 -19.16628 -14.56092 -10.24795 -10.21141 Alpha occ. eigenvalues -- -10.21139 -10.21011 -10.20725 -10.20719 -1.24186 Alpha occ. eigenvalues -- -1.06863 -0.90505 -0.82029 -0.78662 -0.71511 Alpha occ. eigenvalues -- -0.64548 -0.61095 -0.57738 -0.54715 -0.52866 Alpha occ. eigenvalues -- -0.52362 -0.48687 -0.47788 -0.46066 -0.40551 Alpha occ. eigenvalues -- -0.40203 -0.38379 -0.32759 -0.32454 -0.30767 Alpha occ. eigenvalues -- -0.29593 -0.29125 Alpha virt. eigenvalues -- -0.10589 -0.04528 -0.01881 -0.00805 0.01382 Alpha virt. eigenvalues -- 0.01946 0.03519 0.04461 0.04718 0.05643 Alpha virt. eigenvalues -- 0.07754 0.08087 0.08190 0.09788 0.11220 Alpha virt. eigenvalues -- 0.11500 0.12511 0.12995 0.13108 0.13573 Alpha virt. eigenvalues -- 0.13932 0.14016 0.17117 0.17243 0.17900 Alpha virt. eigenvalues -- 0.18368 0.18655 0.18849 0.19325 0.19334 Alpha virt. eigenvalues -- 0.19511 0.20503 0.21142 0.21423 0.24504 Alpha virt. eigenvalues -- 0.24894 0.25320 0.25529 0.26159 0.26635 Alpha virt. eigenvalues -- 0.28677 0.29640 0.30076 0.30219 0.30926 Alpha virt. eigenvalues -- 0.32170 0.34884 0.38051 0.39250 0.40377 Alpha virt. eigenvalues -- 0.42726 0.43160 0.46304 0.47466 0.47652 Alpha virt. eigenvalues -- 0.48585 0.50196 0.50381 0.50963 0.52455 Alpha virt. eigenvalues -- 0.53174 0.55795 0.56718 0.58037 0.59871 Alpha virt. eigenvalues -- 0.60307 0.60338 0.61122 0.62859 0.63081 Alpha virt. eigenvalues -- 0.65281 0.68006 0.68019 0.69641 0.73335 Alpha virt. eigenvalues -- 0.73379 0.75305 0.76486 0.77994 0.78564 Alpha virt. eigenvalues -- 0.78945 0.80448 0.80635 0.80911 0.81908 Alpha virt. eigenvalues -- 0.82149 0.84072 0.86595 0.90460 0.96476 Alpha virt. eigenvalues -- 0.98361 1.01355 1.02644 1.04217 1.06354 Alpha virt. eigenvalues -- 1.06611 1.11807 1.11989 1.12147 1.14309 Alpha virt. eigenvalues -- 1.14792 1.16439 1.20066 1.20230 1.21184 Alpha virt. eigenvalues -- 1.22596 1.23297 1.27136 1.27480 1.29109 Alpha virt. eigenvalues -- 1.29608 1.32432 1.32677 1.33115 1.33570 Alpha virt. eigenvalues -- 1.45896 1.47104 1.49580 1.50514 1.51187 Alpha virt. eigenvalues -- 1.53482 1.53516 1.59188 1.60073 1.63951 Alpha virt. eigenvalues -- 1.64114 1.68015 1.69686 1.70506 1.72193 Alpha virt. eigenvalues -- 1.75560 1.76669 1.83377 1.86128 1.88375 Alpha virt. eigenvalues -- 1.89692 1.97074 2.02625 2.06833 2.08479 Alpha virt. eigenvalues -- 2.19681 2.22130 2.26276 2.31982 2.32305 Alpha virt. eigenvalues -- 2.38704 2.52501 2.57314 2.58354 2.59654 Alpha virt. eigenvalues -- 2.62056 2.64673 2.67837 2.70007 2.73839 Alpha virt. eigenvalues -- 2.74167 2.75832 2.80667 2.81008 2.81050 Alpha virt. eigenvalues -- 2.81769 2.83051 2.85359 2.96443 3.03411 Alpha virt. eigenvalues -- 3.06696 3.07826 3.09798 3.10194 3.15322 Alpha virt. eigenvalues -- 3.19359 3.25413 3.25950 3.26220 3.26523 Alpha virt. eigenvalues -- 3.28460 3.32281 3.36710 3.39859 3.41465 Alpha virt. eigenvalues -- 3.43040 3.47586 3.50224 3.54187 3.55515 Alpha virt. eigenvalues -- 3.55688 3.56504 3.57481 3.61366 3.61978 Alpha virt. eigenvalues -- 3.71500 3.72836 3.73327 3.78473 3.79439 Alpha virt. eigenvalues -- 3.80245 3.86716 3.87418 3.89746 3.91982 Alpha virt. eigenvalues -- 3.93329 4.01742 4.04675 4.28120 4.41402 Alpha virt. eigenvalues -- 4.51663 4.57348 4.63282 4.77782 4.80068 Alpha virt. eigenvalues -- 4.80983 4.82521 5.00419 5.01837 5.03524 Alpha virt. eigenvalues -- 5.05010 5.09876 5.27293 5.47728 5.50922 Alpha virt. eigenvalues -- 5.98850 6.33071 6.71779 6.73609 6.80738 Alpha virt. eigenvalues -- 6.83228 6.91759 6.95425 7.04099 7.16584 Alpha virt. eigenvalues -- 7.25491 7.28554 23.60568 23.97580 23.97690 Alpha virt. eigenvalues -- 24.04717 24.11121 24.11505 35.55164 49.94002 Alpha virt. eigenvalues -- 50.05226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.152957 0.461219 0.185934 -0.911712 -0.694429 0.522472 2 C 0.461219 5.390670 0.461219 0.025361 -0.637302 0.025361 3 C 0.185934 0.461219 6.152957 0.522472 -0.694429 -0.911712 4 C -0.911712 0.025361 0.522472 7.990511 -0.044638 -1.877674 5 C -0.694429 -0.637302 -0.694429 -0.044638 8.133707 -0.044638 6 C 0.522472 0.025361 -0.911712 -1.877674 -0.044638 7.990511 7 H -0.070019 0.023800 -0.004920 0.006592 -0.075950 0.474934 8 N -0.040457 0.037425 -0.040457 0.034761 -0.017795 0.034761 9 O 0.141698 -0.001850 0.011181 0.004487 -0.381665 0.178558 10 O 0.011181 -0.001850 0.141698 0.178558 -0.381665 0.004487 11 H -0.004920 0.023800 -0.070019 0.474934 -0.075950 0.006592 12 H 0.024511 -0.080239 0.438642 -0.069647 0.031264 -0.004552 13 H -0.064501 0.431119 -0.064501 0.021598 -0.005988 0.021598 14 H 0.438642 -0.080239 0.024511 -0.004552 0.031264 -0.069647 7 8 9 10 11 12 1 C -0.070019 -0.040457 0.141698 0.011181 -0.004920 0.024511 2 C 0.023800 0.037425 -0.001850 -0.001850 0.023800 -0.080239 3 C -0.004920 -0.040457 0.011181 0.141698 -0.070019 0.438642 4 C 0.006592 0.034761 0.004487 0.178558 0.474934 -0.069647 5 C -0.075950 -0.017795 -0.381665 -0.381665 -0.075950 0.031264 6 C 0.474934 0.034761 0.178558 0.004487 0.006592 -0.004552 7 H 0.516970 -0.009610 0.003430 0.000235 -0.000278 0.000083 8 N -0.009610 6.168806 0.433506 0.433506 -0.009610 -0.000443 9 O 0.003430 0.433506 7.827176 -0.055714 0.000235 0.000041 10 O 0.000235 0.433506 -0.055714 7.827176 0.003430 0.000139 11 H -0.000278 -0.009610 0.000235 0.003430 0.516970 -0.004998 12 H 0.000083 -0.000443 0.000041 0.000139 -0.004998 0.572823 13 H -0.000313 0.000417 -0.000007 -0.000007 -0.000313 -0.005354 14 H -0.004998 -0.000443 0.000139 0.000041 0.000083 -0.000370 13 14 1 C -0.064501 0.438642 2 C 0.431119 -0.080239 3 C -0.064501 0.024511 4 C 0.021598 -0.004552 5 C -0.005988 0.031264 6 C 0.021598 -0.069647 7 H -0.000313 -0.004998 8 N 0.000417 -0.000443 9 O -0.000007 0.000139 10 O -0.000007 0.000041 11 H -0.000313 0.000083 12 H -0.005354 -0.000370 13 H 0.573550 -0.005354 14 H -0.005354 0.572823 Mulliken charges: 1 1 C -0.152577 2 C -0.078496 3 C -0.152577 4 C -0.351051 5 C 0.858213 6 C -0.351051 7 H 0.140043 8 N -0.024366 9 O -0.161215 10 O -0.161215 11 H 0.140043 12 H 0.098098 13 H 0.098056 14 H 0.098098 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.054480 2 C 0.019560 3 C -0.054480 4 C -0.211008 5 C 0.858213 6 C -0.211008 8 N -0.024366 9 O -0.161215 10 O -0.161215 APT charges: 1 1 C -0.073092 2 C 0.036217 3 C -0.073092 4 C -0.007485 5 C -0.111641 6 C -0.007485 7 H 0.102519 8 N 1.221551 9 O -0.662156 10 O -0.662156 11 H 0.102519 12 H 0.043845 13 H 0.046609 14 H 0.043845 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.029247 2 C 0.082826 3 C -0.029247 4 C 0.095034 5 C -0.111641 6 C 0.095034 8 N 1.221551 9 O -0.662156 10 O -0.662156 Electronic spatial extent (au): = 1119.7056 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -4.8075 Tot= 4.8075 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.2638 YY= -47.9990 ZZ= -55.7529 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9252 YY= 4.3396 ZZ= -3.4144 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -30.9010 XYY= 0.0000 XXY= -0.0000 XXZ= 12.8885 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.4776 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -57.0357 YYYY= -351.9403 ZZZZ= -1015.8223 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -79.5091 XXZZ= -184.9135 YYZZ= -233.2898 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 4.128769573108D+02 E-N=-1.846118152598D+03 KE= 4.352558242731D+02 Symmetry A1 KE= 2.669079575991D+02 Symmetry A2 KE= 7.160526563131D+00 Symmetry B1 KE= 8.108426147226D+00 Symmetry B2 KE= 1.530789139636D+02 Exact polarizability: 47.060 0.000 95.538 -0.000 0.000 114.630 Approx polarizability: 73.069 0.000 182.377 -0.000 -0.000 177.226 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.4695 -0.6402 -0.0003 0.0004 0.0017 4.0823 Low frequencies --- 53.7734 168.6392 257.0396 Diagonal vibrational polarizability: 6.1493662 3.9697520 7.0838949 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 A2 B1 B2 Frequencies -- 53.7634 168.6392 257.0396 Red. masses -- 7.9776 5.1052 6.3800 Frc consts -- 0.0136 0.0855 0.2484 IR Inten -- 0.0000 0.8903 0.8535 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 -0.00 -0.00 -0.05 -0.00 -0.00 0.00 -0.06 -0.15 2 6 -0.00 -0.00 0.00 -0.28 -0.00 0.00 0.00 -0.15 0.00 3 6 0.21 -0.00 0.00 -0.05 -0.00 0.00 0.00 -0.06 0.15 4 6 0.19 0.00 0.00 0.26 0.00 0.00 -0.00 0.17 0.13 5 6 0.00 0.00 0.00 0.30 0.00 0.00 -0.00 0.24 -0.00 6 6 -0.19 0.00 -0.00 0.26 0.00 -0.00 -0.00 0.17 -0.13 7 1 -0.32 0.00 -0.00 0.33 0.00 -0.00 -0.00 0.26 -0.27 8 7 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.03 -0.00 9 8 0.42 -0.00 0.00 -0.16 -0.00 0.00 0.00 -0.13 0.28 10 8 -0.42 -0.00 -0.00 -0.16 -0.00 -0.00 0.00 -0.13 -0.28 11 1 0.32 0.00 0.00 0.33 0.00 0.00 -0.00 0.26 0.27 12 1 0.38 -0.00 0.00 -0.16 -0.00 0.00 0.00 -0.14 0.30 13 1 -0.00 -0.00 0.00 -0.61 -0.00 -0.00 0.00 -0.28 0.00 14 1 -0.38 -0.00 -0.00 -0.16 -0.00 -0.00 0.00 -0.14 -0.30 4 5 6 A1 A2 B1 Frequencies -- 396.4987 417.8932 445.1194 Red. masses -- 9.3221 2.8975 3.5780 Frc consts -- 0.8635 0.2981 0.4177 IR Inten -- 1.0093 0.0000 0.8908 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.24 0.21 0.00 0.00 -0.14 -0.00 0.00 2 6 0.00 -0.00 -0.34 -0.00 0.00 0.00 0.22 -0.00 0.00 3 6 -0.00 0.07 -0.24 -0.21 -0.00 0.00 -0.14 -0.00 0.00 4 6 0.00 0.07 -0.18 0.21 -0.00 0.00 -0.08 0.00 0.00 5 6 0.00 0.00 0.02 -0.00 -0.00 0.00 0.32 0.00 -0.00 6 6 -0.00 -0.07 -0.18 -0.21 0.00 0.00 -0.08 0.00 0.00 7 1 -0.00 0.01 -0.30 -0.47 0.00 0.00 -0.36 0.00 0.00 8 7 0.00 0.00 0.28 -0.00 0.00 -0.00 0.13 -0.00 -0.00 9 8 -0.00 -0.04 0.36 0.01 0.00 -0.00 -0.06 -0.00 -0.00 10 8 -0.00 0.04 0.36 -0.01 -0.00 -0.00 -0.06 -0.00 -0.00 11 1 0.00 -0.01 -0.30 0.47 -0.00 0.00 -0.36 0.00 0.00 12 1 -0.00 0.01 -0.15 -0.44 0.00 0.00 -0.40 -0.00 0.00 13 1 -0.00 -0.00 -0.34 -0.00 -0.00 0.00 0.44 -0.00 0.00 14 1 0.00 -0.01 -0.15 0.44 0.00 0.00 -0.40 -0.00 -0.00 7 8 9 B2 B2 B1 Frequencies -- 525.5499 628.7967 686.0549 Red. masses -- 8.2261 6.4193 2.7969 Frc consts -- 1.3387 1.4954 0.7756 IR Inten -- 1.4049 0.0532 11.2681 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.06 0.12 0.00 -0.24 0.26 0.19 -0.00 0.00 2 6 0.00 0.04 0.00 -0.00 -0.15 -0.00 -0.15 -0.00 -0.00 3 6 -0.00 -0.06 -0.12 -0.00 -0.24 -0.26 0.19 0.00 0.00 4 6 -0.00 -0.22 -0.10 0.00 0.21 -0.24 -0.14 0.00 0.00 5 6 -0.00 -0.16 -0.00 -0.00 0.14 0.00 0.14 -0.00 0.00 6 6 -0.00 -0.22 0.10 0.00 0.21 0.24 -0.14 -0.00 0.00 7 1 0.00 -0.31 0.24 -0.00 0.31 0.08 -0.49 0.00 -0.00 8 7 0.00 0.28 0.00 -0.00 -0.00 -0.00 0.07 0.00 0.00 9 8 0.00 0.15 0.34 0.00 0.01 -0.02 -0.02 0.00 -0.00 10 8 -0.00 0.15 -0.34 0.00 0.01 0.02 -0.02 -0.00 -0.00 11 1 0.00 -0.31 -0.24 0.00 0.31 -0.08 -0.49 -0.00 0.00 12 1 0.00 0.01 -0.25 0.00 -0.32 -0.11 0.09 -0.00 0.00 13 1 0.00 0.17 0.00 -0.00 0.27 -0.00 -0.58 0.00 -0.00 14 1 -0.00 0.01 0.25 -0.00 -0.32 0.11 0.09 -0.00 0.00 10 11 12 A1 B1 B1 Frequencies -- 697.4684 721.6583 812.3153 Red. masses -- 7.2556 1.8791 2.7629 Frc consts -- 2.0796 0.5766 1.0741 IR Inten -- 9.3555 79.8472 7.8464 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.25 0.06 -0.02 -0.00 0.00 0.03 -0.00 0.00 2 6 0.00 0.00 -0.30 -0.07 -0.00 -0.00 0.10 0.00 -0.00 3 6 -0.00 0.25 0.06 -0.02 0.00 -0.00 0.03 0.00 -0.00 4 6 0.00 0.24 0.08 -0.06 0.00 -0.00 0.04 -0.00 -0.00 5 6 -0.00 0.00 0.32 -0.01 0.00 0.00 -0.23 0.00 -0.00 6 6 0.00 -0.24 0.08 -0.06 -0.00 0.00 0.04 0.00 0.00 7 1 -0.00 -0.08 -0.19 0.33 -0.00 -0.00 -0.01 0.00 -0.00 8 7 -0.00 0.00 0.08 0.21 -0.00 0.00 0.26 0.00 -0.00 9 8 0.00 0.14 -0.15 -0.07 0.00 -0.00 -0.07 0.00 -0.00 10 8 0.00 -0.14 -0.15 -0.07 -0.00 -0.00 -0.07 -0.00 0.00 11 1 0.00 0.08 -0.19 0.33 0.00 -0.00 -0.01 0.00 0.00 12 1 -0.00 0.08 0.37 0.52 -0.00 0.00 -0.51 0.00 0.00 13 1 -0.00 -0.00 -0.30 0.43 0.00 -0.00 -0.58 0.00 -0.00 14 1 -0.00 -0.08 0.37 0.52 0.00 0.00 -0.51 -0.00 0.00 13 14 15 A2 A1 B1 Frequencies -- 853.2240 865.3345 959.0254 Red. masses -- 1.2454 10.5173 1.4151 Frc consts -- 0.5342 4.6400 0.7669 IR Inten -- 0.0000 30.3147 3.1877 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.00 0.19 -0.12 0.00 0.00 -0.00 2 6 -0.00 0.00 0.00 -0.00 -0.00 0.13 0.10 -0.00 0.00 3 6 -0.07 0.00 0.00 -0.00 -0.19 -0.12 0.00 -0.00 0.00 4 6 -0.08 0.00 0.00 -0.00 -0.13 -0.06 -0.10 0.00 0.00 5 6 0.00 -0.00 0.00 -0.00 -0.00 0.05 0.07 0.00 -0.00 6 6 0.08 -0.00 -0.00 0.00 0.13 -0.06 -0.10 -0.00 -0.00 7 1 -0.49 0.00 -0.00 -0.00 0.15 -0.08 0.57 -0.00 0.00 8 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.41 -0.04 -0.00 0.00 9 8 -0.00 -0.00 0.00 0.00 0.42 -0.09 0.01 0.00 0.00 10 8 0.00 0.00 0.00 0.00 -0.42 -0.09 0.01 -0.00 0.00 11 1 0.49 0.00 -0.00 0.00 -0.15 -0.08 0.57 0.00 -0.00 12 1 0.49 -0.00 0.00 0.00 -0.07 -0.33 -0.03 -0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.13 -0.56 0.00 -0.00 14 1 -0.49 -0.00 0.00 -0.00 0.07 -0.33 -0.03 -0.00 -0.00 16 17 18 A2 B1 A1 Frequencies -- 991.9173 1008.5885 1022.4509 Red. masses -- 1.3691 1.3088 6.1713 Frc consts -- 0.7937 0.7844 3.8011 IR Inten -- 0.0000 0.0883 0.2934 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.00 0.08 -0.00 0.00 -0.00 0.00 -0.02 2 6 -0.00 0.00 0.00 -0.10 -0.00 0.00 0.00 0.00 0.41 3 6 -0.09 -0.00 0.00 0.08 0.00 -0.00 -0.00 -0.00 -0.02 4 6 0.09 0.00 -0.00 -0.04 0.00 -0.00 0.00 0.33 -0.20 5 6 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.02 6 6 -0.09 -0.00 -0.00 -0.04 -0.00 -0.00 0.00 -0.33 -0.20 7 1 0.49 -0.00 0.00 0.28 -0.00 -0.00 -0.00 -0.33 -0.23 8 7 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 9 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 10 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 11 1 -0.49 0.00 0.00 0.28 0.00 -0.00 -0.00 0.33 -0.23 12 1 0.49 -0.00 0.00 -0.49 0.00 -0.00 0.00 0.05 -0.07 13 1 0.00 0.00 0.00 0.58 -0.00 0.00 -0.00 0.00 0.43 14 1 -0.49 0.00 0.00 -0.49 -0.00 -0.00 0.00 -0.05 -0.07 19 20 21 A1 B2 A1 Frequencies -- 1042.2513 1099.4252 1119.0591 Red. masses -- 2.1820 1.4795 3.4277 Frc consts -- 1.3965 1.0537 2.5290 IR Inten -- 7.3696 8.4347 31.7105 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.19 -0.03 0.00 0.05 -0.06 -0.00 0.12 -0.08 2 6 -0.00 -0.00 -0.11 -0.00 -0.08 0.00 0.00 -0.00 0.04 3 6 0.00 -0.19 -0.03 -0.00 0.05 0.06 0.00 -0.12 -0.08 4 6 -0.00 0.10 0.03 0.00 0.04 -0.10 -0.00 -0.04 -0.00 5 6 -0.00 0.00 0.03 -0.00 -0.03 -0.00 0.00 -0.00 0.39 6 6 0.00 -0.10 0.03 -0.00 0.04 0.10 -0.00 0.04 -0.00 7 1 -0.00 -0.30 0.37 -0.00 -0.19 0.50 0.00 0.35 -0.49 8 7 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.06 9 8 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.08 -0.03 10 8 -0.00 0.01 -0.01 0.00 0.01 -0.00 0.00 0.08 -0.03 11 1 0.00 0.30 0.37 -0.00 -0.19 -0.50 -0.00 -0.35 -0.49 12 1 -0.00 -0.37 0.27 0.00 -0.06 0.26 -0.00 -0.09 -0.14 13 1 0.00 -0.00 -0.12 -0.00 -0.49 0.00 -0.00 -0.00 0.03 14 1 -0.00 0.37 0.27 -0.00 -0.06 -0.26 -0.00 0.09 -0.14 22 23 24 B2 A1 B2 Frequencies -- 1185.8961 1197.0068 1342.4895 Red. masses -- 1.1387 1.2345 1.4099 Frc consts -- 0.9435 1.0421 1.4972 IR Inten -- 0.7908 3.7456 0.4802 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.04 -0.00 0.02 0.06 -0.00 -0.02 0.01 2 6 -0.00 0.08 -0.00 -0.00 -0.00 -0.00 -0.00 -0.07 -0.00 3 6 0.00 -0.03 0.04 0.00 -0.02 0.06 0.00 -0.02 -0.01 4 6 0.00 -0.01 -0.00 0.00 -0.02 -0.05 0.00 0.02 0.10 5 6 -0.00 0.01 0.00 0.00 -0.00 -0.07 -0.00 0.10 0.00 6 6 0.00 -0.01 0.00 -0.00 0.02 -0.05 0.00 0.02 -0.10 7 1 -0.00 -0.10 0.14 0.00 0.21 -0.38 -0.00 -0.31 0.45 8 7 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 9 8 0.00 -0.00 -0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 10 8 0.00 -0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 11 1 0.00 -0.10 -0.14 -0.00 -0.21 -0.38 -0.00 -0.31 -0.45 12 1 -0.00 -0.24 0.40 -0.00 -0.26 0.49 -0.00 0.16 -0.34 13 1 0.00 0.71 -0.00 0.00 -0.00 -0.00 0.00 0.28 0.00 14 1 -0.00 -0.24 -0.40 0.00 0.26 0.49 0.00 0.16 0.34 25 26 27 B2 A1 B2 Frequencies -- 1347.0036 1369.1157 1490.5947 Red. masses -- 5.6619 14.0542 2.2842 Frc consts -- 6.0527 15.5217 2.9902 IR Inten -- 13.7605 291.3866 1.4273 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.15 -0.23 0.00 -0.00 -0.00 0.00 0.02 -0.13 2 6 -0.00 0.24 0.00 0.00 -0.00 0.01 0.00 -0.15 0.00 3 6 0.00 -0.15 0.23 -0.00 0.00 -0.00 -0.00 0.02 0.13 4 6 -0.00 -0.12 -0.20 0.00 0.00 0.02 0.00 0.06 -0.08 5 6 0.00 0.32 0.00 -0.00 0.00 -0.16 -0.00 -0.16 0.00 6 6 -0.00 -0.12 0.20 -0.00 -0.00 0.02 -0.00 0.06 0.08 7 1 0.00 0.00 0.01 0.00 0.08 -0.11 0.00 0.18 -0.09 8 7 0.00 0.02 -0.00 0.00 -0.00 0.72 0.00 -0.07 -0.00 9 8 -0.00 -0.02 -0.03 0.00 -0.35 -0.27 0.00 0.04 0.02 10 8 -0.00 -0.02 0.03 -0.00 0.35 -0.27 -0.00 0.04 -0.02 11 1 0.00 0.00 -0.01 0.00 -0.08 -0.11 0.00 0.18 0.09 12 1 0.00 0.24 -0.45 0.00 -0.05 0.07 -0.00 0.28 -0.30 13 1 -0.00 -0.25 -0.00 -0.00 0.00 0.01 0.00 0.69 0.00 14 1 0.00 0.24 0.45 -0.00 0.05 0.07 -0.00 0.28 0.30 28 29 30 A1 B2 A1 Frequencies -- 1515.2056 1569.2585 1627.7394 Red. masses -- 2.0931 9.9038 5.4067 Frc consts -- 2.8313 14.3695 8.4402 IR Inten -- 9.0770 257.3488 3.7269 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 -0.09 -0.00 0.11 -0.01 -0.00 0.08 0.29 2 6 0.00 0.00 0.09 0.00 -0.25 0.00 0.00 -0.00 -0.15 3 6 -0.00 0.10 -0.09 -0.00 0.11 0.01 0.00 -0.08 0.29 4 6 -0.00 -0.11 -0.09 -0.00 -0.06 -0.09 -0.00 -0.07 -0.28 5 6 -0.00 0.00 0.12 0.00 0.02 -0.00 0.00 0.00 0.15 6 6 0.00 0.11 -0.09 -0.00 -0.06 0.09 0.00 0.07 -0.28 7 1 -0.00 -0.18 0.42 0.00 0.09 -0.14 -0.00 -0.26 0.25 8 7 0.00 -0.00 0.01 -0.00 0.63 0.00 0.00 -0.00 0.03 9 8 -0.00 -0.01 -0.01 0.00 -0.26 -0.12 -0.00 -0.02 -0.01 10 8 0.00 0.01 -0.01 0.00 -0.26 0.12 0.00 0.02 -0.01 11 1 0.00 0.18 0.42 0.00 0.09 0.14 0.00 0.26 0.25 12 1 0.00 -0.19 0.45 0.00 0.12 0.04 0.00 0.27 -0.29 13 1 -0.00 -0.00 0.11 0.00 0.49 -0.00 0.00 0.00 -0.17 14 1 0.00 0.19 0.45 0.00 0.12 -0.04 -0.00 -0.27 -0.29 31 32 33 B2 A1 B2 Frequencies -- 1647.1397 3172.4912 3185.0922 Red. masses -- 6.7959 1.0869 1.0906 Frc consts -- 10.8633 6.4455 6.5187 IR Inten -- 21.4713 0.6900 8.6920 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.20 0.08 0.00 -0.03 0.02 0.00 -0.05 0.03 2 6 0.00 -0.32 0.00 0.00 -0.00 -0.07 0.00 0.00 -0.00 3 6 -0.00 0.20 -0.08 0.00 0.03 0.02 -0.00 -0.05 -0.03 4 6 -0.00 -0.22 -0.09 0.00 -0.00 0.00 -0.00 0.01 -0.00 5 6 0.00 0.40 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 6 6 -0.00 -0.22 0.09 0.00 0.00 0.00 0.00 0.01 0.00 7 1 -0.00 -0.03 -0.28 -0.00 -0.06 -0.03 -0.00 -0.10 -0.06 8 7 0.00 -0.20 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 8 -0.00 0.07 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 8 -0.00 0.07 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 11 1 0.00 -0.03 0.28 -0.00 0.06 -0.03 0.00 -0.10 0.06 12 1 -0.00 0.01 0.28 -0.00 -0.39 -0.23 0.00 0.60 0.35 13 1 0.00 0.42 0.00 -0.00 -0.00 0.76 0.00 -0.01 0.00 14 1 -0.00 0.01 -0.28 -0.00 0.39 -0.23 -0.00 0.60 -0.35 34 35 36 A1 B2 A1 Frequencies -- 3193.3101 3221.0825 3221.2952 Red. masses -- 1.0953 1.0922 1.0933 Frc consts -- 6.5805 6.6764 6.6845 IR Inten -- 7.6553 0.6757 4.8370 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.04 -0.02 -0.00 -0.01 0.01 -0.00 -0.01 0.01 2 6 -0.00 -0.00 -0.06 -0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.04 -0.02 0.00 -0.01 -0.01 -0.00 0.01 0.01 4 6 -0.00 0.01 -0.00 0.00 -0.05 0.03 -0.00 0.05 -0.03 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.00 -0.01 -0.00 -0.00 -0.05 -0.03 -0.00 -0.05 -0.03 7 1 0.00 0.11 0.06 0.00 0.60 0.36 0.00 0.59 0.35 8 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 8 -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 -0.00 -0.00 -0.00 11 1 0.00 -0.11 0.06 -0.00 0.60 -0.36 0.00 -0.59 0.35 12 1 0.00 0.45 0.26 0.00 0.09 0.06 -0.00 -0.12 -0.07 13 1 -0.00 0.00 0.64 0.00 -0.00 -0.00 0.00 0.00 -0.05 14 1 0.00 -0.45 0.26 -0.00 0.09 -0.06 -0.00 0.12 -0.07 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 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 1 and mass 1.00783 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 8 and mass 15.99491 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 Molecular mass: 123.03203 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 452.156881 1401.436735 1853.593615 X 0.000000 -0.000000 1.000000 Y 0.000000 1.000000 0.000000 Z 1.000000 -0.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.19156 0.06180 0.04673 Rotational constants (GHZ): 3.99140 1.28778 0.97364 Zero-point vibrational energy 269499.5 (Joules/Mol) 64.41192 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 77.35 242.63 369.82 570.47 601.26 (Kelvin) 640.43 756.15 904.70 987.08 1003.50 1038.31 1168.74 1227.60 1245.02 1379.82 1427.15 1451.13 1471.08 1499.57 1581.83 1610.08 1706.24 1722.23 1931.54 1938.04 1969.85 2144.63 2180.04 2257.81 2341.95 2369.87 4564.51 4582.64 4594.46 4634.42 4634.73 Zero-point correction= 0.102647 (Hartree/Particle) Thermal correction to Energy= 0.109466 Thermal correction to Enthalpy= 0.110410 Thermal correction to Gibbs Free Energy= 0.071344 Sum of electronic and zero-point Energies= -436.784614 Sum of electronic and thermal Energies= -436.777794 Sum of electronic and thermal Enthalpies= -436.776850 Sum of electronic and thermal Free Energies= -436.815916 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 68.691 25.743 82.221 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.336 Rotational 0.889 2.981 27.176 Vibrational 66.914 19.781 14.709 Vibration 1 0.596 1.976 4.674 Vibration 2 0.625 1.881 2.451 Vibration 3 0.667 1.751 1.682 Vibration 4 0.763 1.478 0.976 Vibration 5 0.781 1.431 0.899 Vibration 6 0.804 1.372 0.811 Vibration 7 0.881 1.193 0.597 Q Log10(Q) Ln(Q) Total Bot 0.152709D-32 -32.816135 -75.561943 Total V=0 0.250112D+15 14.398134 33.152928 Vib (Bot) 0.146767D-45 -45.833370 -105.535235 Vib (Bot) 1 0.384359D+01 0.584737 1.346406 Vib (Bot) 2 0.119554D+01 0.077564 0.178598 Vib (Bot) 3 0.756743D+00 -0.121052 -0.278732 Vib (Bot) 4 0.450674D+00 -0.346137 -0.797011 Vib (Bot) 5 0.420853D+00 -0.375870 -0.865473 Vib (Bot) 6 0.386783D+00 -0.412533 -0.949893 Vib (Bot) 7 0.305567D+00 -0.514894 -1.185587 Vib (V=0) 0.240380D+02 1.380898 3.179636 Vib (V=0) 1 0.437597D+01 0.641075 1.476129 Vib (V=0) 2 0.179588D+01 0.254278 0.585497 Vib (V=0) 3 0.140701D+01 0.148296 0.341464 Vib (V=0) 4 0.117313D+01 0.069347 0.159677 Vib (V=0) 5 0.115354D+01 0.062033 0.142837 Vib (V=0) 6 0.113214D+01 0.053900 0.124109 Vib (V=0) 7 0.108598D+01 0.035821 0.082482 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.536391D+08 7.729481 17.797788 Rotational 0.193979D+06 5.287754 12.175504 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040027 -0.000000000 0.000133147 2 6 0.000097587 0.000000000 -0.000056342 3 6 -0.000135322 -0.000000000 -0.000031909 4 6 0.000180037 0.000000000 -0.000047730 5 6 -0.000475074 -0.000000000 0.000274284 6 6 0.000131354 0.000000000 -0.000132052 7 1 0.000021160 -0.000000000 0.000037896 8 7 0.000461879 0.000000000 -0.000266666 9 8 -0.000027061 0.000000000 0.000164324 10 8 -0.000155840 -0.000000000 -0.000058727 11 1 -0.000022239 -0.000000000 -0.000037273 12 1 -0.000016418 0.000000000 0.000007213 13 1 -0.000005580 -0.000000000 0.000003222 14 1 -0.000014456 0.000000000 0.000010612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475074 RMS 0.000135051 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000322136 RMS 0.000060475 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 --- 0.00258 0.01681 0.01721 0.01803 0.01992 Eigenvalues --- 0.02288 0.02494 0.02708 0.02840 0.02902 Eigenvalues --- 0.10723 0.11077 0.11345 0.11670 0.12428 Eigenvalues --- 0.12488 0.17212 0.18580 0.19727 0.22598 Eigenvalues --- 0.23999 0.27396 0.33995 0.35496 0.35725 Eigenvalues --- 0.35922 0.36270 0.37560 0.38501 0.41630 Eigenvalues --- 0.44184 0.46316 0.46350 0.51121 0.56468 Eigenvalues --- 0.75585 Angle between quadratic step and forces= 21.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024239 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.69D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63157 -0.00008 0.00000 -0.00019 -0.00019 2.63138 R2 2.62383 0.00007 0.00000 0.00022 0.00022 2.62405 R3 2.04611 0.00001 0.00000 0.00002 0.00002 2.04614 R4 2.63157 -0.00008 0.00000 -0.00019 -0.00019 2.63138 R5 2.04712 0.00001 0.00000 0.00003 0.00003 2.04715 R6 2.62383 0.00007 0.00000 0.00022 0.00022 2.62405 R7 2.04611 0.00001 0.00000 0.00002 0.00002 2.04614 R8 2.62453 -0.00008 0.00000 -0.00031 -0.00031 2.62422 R9 2.04173 -0.00004 0.00000 -0.00012 -0.00012 2.04162 R10 2.62453 -0.00008 0.00000 -0.00031 -0.00031 2.62422 R11 2.78729 0.00032 0.00000 0.00176 0.00176 2.78905 R12 2.04173 -0.00004 0.00000 -0.00012 -0.00012 2.04162 R13 2.31558 -0.00016 0.00000 -0.00036 -0.00036 2.31522 R14 2.31558 -0.00016 0.00000 -0.00036 -0.00036 2.31522 A1 2.09754 -0.00000 0.00000 -0.00005 -0.00005 2.09749 A2 2.09773 -0.00001 0.00000 -0.00012 -0.00012 2.09761 A3 2.08791 0.00002 0.00000 0.00017 0.00017 2.08808 A4 2.09946 0.00004 0.00000 0.00026 0.00026 2.09972 A5 2.09186 -0.00002 0.00000 -0.00013 -0.00013 2.09173 A6 2.09186 -0.00002 0.00000 -0.00013 -0.00013 2.09173 A7 2.09754 -0.00000 0.00000 -0.00005 -0.00005 2.09749 A8 2.09773 -0.00001 0.00000 -0.00012 -0.00012 2.09761 A9 2.08791 0.00002 0.00000 0.00017 0.00017 2.08808 A10 2.06988 -0.00006 0.00000 -0.00047 -0.00047 2.06942 A11 2.12587 0.00005 0.00000 0.00043 0.00043 2.12630 A12 2.08743 0.00001 0.00000 0.00004 0.00004 2.08746 A13 2.13207 0.00010 0.00000 0.00077 0.00077 2.13284 A14 2.07556 -0.00005 0.00000 -0.00038 -0.00038 2.07517 A15 2.07556 -0.00005 0.00000 -0.00038 -0.00038 2.07517 A16 2.06988 -0.00006 0.00000 -0.00047 -0.00047 2.06942 A17 2.12587 0.00005 0.00000 0.00043 0.00043 2.12630 A18 2.08743 0.00001 0.00000 0.00004 0.00004 2.08746 A19 2.05423 -0.00003 0.00000 -0.00018 -0.00018 2.05405 A20 2.05423 -0.00003 0.00000 -0.00018 -0.00018 2.05405 A21 2.17473 0.00005 0.00000 0.00037 0.00037 2.17509 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000873 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-5.380678D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3926 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3885 -DE/DX = 0.0001 ! ! R3 R(1,14) 1.0828 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3926 -DE/DX = -0.0001 ! ! R5 R(2,13) 1.0833 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3885 -DE/DX = 0.0001 ! ! R7 R(3,12) 1.0828 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3888 -DE/DX = -0.0001 ! ! R9 R(4,11) 1.0804 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3888 -DE/DX = -0.0001 ! ! R11 R(5,8) 1.475 -DE/DX = 0.0003 ! ! R12 R(6,7) 1.0804 -DE/DX = 0.0 ! ! R13 R(8,9) 1.2254 -DE/DX = -0.0002 ! ! R14 R(8,10) 1.2254 -DE/DX = -0.0002 ! ! A1 A(2,1,6) 120.1802 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.1913 -DE/DX = 0.0 ! ! A3 A(6,1,14) 119.6285 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2901 -DE/DX = 0.0 ! ! A5 A(1,2,13) 119.855 -DE/DX = 0.0 ! ! A6 A(3,2,13) 119.855 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1802 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.1913 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.6285 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.5956 -DE/DX = -0.0001 ! ! A11 A(3,4,11) 121.8036 -DE/DX = 0.0001 ! ! A12 A(5,4,11) 119.6008 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1584 -DE/DX = 0.0001 ! ! A14 A(4,5,8) 118.9208 -DE/DX = 0.0 ! ! A15 A(6,5,8) 118.9208 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.5956 -DE/DX = -0.0001 ! ! A17 A(1,6,7) 121.8036 -DE/DX = 0.0001 ! ! A18 A(5,6,7) 119.6008 -DE/DX = 0.0 ! ! A19 A(5,8,9) 117.6987 -DE/DX = 0.0 ! ! A20 A(5,8,10) 117.6987 -DE/DX = 0.0 ! ! A21 A(9,8,10) 124.6027 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 180.0 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 180.0 -DE/DX = 0.0 ! ! D26 D(4,5,8,10) 0.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 0.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.189140D+01 0.480747D+01 0.160360D+02 x -0.163800D+01 -0.416339D+01 -0.138876D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.945702D+00 0.240374D+01 0.801800D+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 0.857426D+02 0.127057D+02 0.141370D+02 aniso 0.603340D+02 0.894058D+01 0.994773D+01 xx 0.109857D+03 0.162791D+02 0.181130D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.470598D+02 0.697354D+01 0.775911D+01 zx -0.826719D+01 -0.122507D+01 -0.136308D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.100311D+03 0.148645D+02 0.165390D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.04893769 -0.00000000 -0.10189759 6 2.33126666 -0.00000000 1.20811416 6 4.61359563 -0.00000000 -0.10189759 6 4.62848842 -0.00000000 -2.72568534 6 2.33126666 -0.00000000 -3.99490900 6 0.03404489 -0.00000000 -2.72568534 1 -1.70722233 -0.00000000 -3.79183010 7 2.33126666 -0.00000000 -6.78219933 8 0.28103930 -0.00000000 -7.85853182 8 4.38149402 -0.00000000 -7.85853182 1 6.36975565 -0.00000000 -3.79183010 1 6.38640772 -0.00000000 0.91972679 1 2.33126666 -0.00000000 3.25523030 1 -1.72387441 -0.00000000 0.91972679 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.189140D+01 0.480747D+01 0.160360D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.189140D+01 0.480747D+01 0.160360D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.857426D+02 0.127057D+02 0.141370D+02 aniso 0.603340D+02 0.894058D+01 0.994773D+01 xx 0.955378D+02 0.141572D+02 0.157521D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.470598D+02 0.697354D+01 0.775911D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.114630D+03 0.169864D+02 0.189000D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C6H5N1O2\BESSELMAN\03-A ug-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C6H5O2N nitrobenzene C2v\\0,1\C,0.0596460742,0.,-0.004 5337342\C,0.0631709396,0.,1.388028241\C,1.2674025538,0.,2.0873618516\C ,2.4737748479,0.,1.3999625944\C,2.4476171177,0.,0.0113675982\C,1.25813 74406,0.,-0.7055831588\H,1.286011766,0.,-1.7856624395\N,3.7249790575,0 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00000721,0.00000558,0.,-0.00000322,0.00001446,0.,-0.00001061\\\@ The archive entry for this job was punched. WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. Job cpu time: 0 days 0 hours 15 minutes 57.9 seconds. Elapsed time: 0 days 0 hours 16 minutes 1.5 seconds. File lengths (MBytes): RWF= 76 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 3 22:02:43 2024.