Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610478/Gau-32061.inp" -scrdir="/scratch/webmo-5066/610478/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 32062. Copyright (c) 1988-2017, 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. 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 B.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, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 9-Apr-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) 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=1,6=6,7=1,11=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=1,6=6,7=1,11=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; ------- C6H7O2N ------- 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 O 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 O 5 B8 4 A7 3 D6 0 H 4 B9 3 A8 2 D7 0 H 3 B10 2 A9 7 D8 0 N 1 B11 2 A10 3 D9 0 H 12 B12 1 A11 2 D10 0 H 12 B13 1 A12 2 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.54 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.09 B8 1.275 B9 1.09 B10 1.09 B11 1.52 B12 1.07 B13 1.07 B14 1.09 B15 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 109.47122 A11 109.47122 A12 109.47122 A13 109.47122 A14 109.47122 D1 180. D2 0. D3 0. D4 0. D5 180. D6 -180. D7 180. D8 -180. D9 180. D10 0. D11 120. D12 -60. D13 60. 5 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,12) 1.52 estimate D2E/DX2 ! ! R3 R(1,15) 1.09 estimate D2E/DX2 ! ! R4 R(1,16) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.4245 estimate D2E/DX2 ! ! R6 R(2,7) 1.4245 estimate D2E/DX2 ! ! R7 R(3,4) 1.4245 estimate D2E/DX2 ! ! R8 R(3,11) 1.09 estimate D2E/DX2 ! ! R9 R(4,5) 1.4245 estimate D2E/DX2 ! ! R10 R(4,10) 1.09 estimate D2E/DX2 ! ! R11 R(5,6) 1.4245 estimate D2E/DX2 ! ! R12 R(5,9) 1.275 estimate D2E/DX2 ! ! R13 R(6,7) 1.4245 estimate D2E/DX2 ! ! R14 R(7,8) 1.09 estimate D2E/DX2 ! ! R15 R(12,13) 1.07 estimate D2E/DX2 ! ! R16 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A4 A(12,1,15) 109.4712 estimate D2E/DX2 ! ! A5 A(12,1,16) 109.4712 estimate D2E/DX2 ! ! A6 A(15,1,16) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,7) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A11 A(2,3,11) 120.0 estimate D2E/DX2 ! ! A12 A(4,3,11) 120.0 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A14 A(3,4,10) 120.0 estimate D2E/DX2 ! ! A15 A(5,4,10) 120.0 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A17 A(4,5,9) 120.0 estimate D2E/DX2 ! ! A18 A(6,5,9) 120.0 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A20 A(2,7,6) 120.0 estimate D2E/DX2 ! ! A21 A(2,7,8) 120.0 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A23 A(1,12,13) 109.4712 estimate D2E/DX2 ! ! A24 A(1,12,14) 109.4712 estimate D2E/DX2 ! ! A25 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! D1 D(12,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(12,1,2,7) 0.0 estimate D2E/DX2 ! ! D3 D(15,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(15,1,2,7) 120.0 estimate D2E/DX2 ! ! D5 D(16,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(16,1,2,7) -120.0 estimate D2E/DX2 ! ! D7 D(2,1,12,13) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,12,14) 120.0 estimate D2E/DX2 ! ! D9 D(15,1,12,13) -120.0 estimate D2E/DX2 ! ! D10 D(15,1,12,14) 0.0 estimate D2E/DX2 ! ! D11 D(16,1,12,13) 120.0 estimate D2E/DX2 ! ! D12 D(16,1,12,14) -120.0 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D14 D(1,2,3,11) 0.0 estimate D2E/DX2 ! ! D15 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D16 D(7,2,3,11) 180.0 estimate D2E/DX2 ! ! D17 D(1,2,7,6) 180.0 estimate D2E/DX2 ! ! D18 D(1,2,7,8) 0.0 estimate D2E/DX2 ! ! D19 D(3,2,7,6) 0.0 estimate D2E/DX2 ! ! D20 D(3,2,7,8) 180.0 estimate D2E/DX2 ! ! D21 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D22 D(2,3,4,10) 180.0 estimate D2E/DX2 ! ! D23 D(11,3,4,5) 180.0 estimate D2E/DX2 ! ! D24 D(11,3,4,10) 0.0 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D26 D(3,4,5,9) 180.0 estimate D2E/DX2 ! ! D27 D(10,4,5,6) 180.0 estimate D2E/DX2 ! ! D28 D(10,4,5,9) 0.0 estimate D2E/DX2 ! ! D29 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D30 D(9,5,6,7) 180.0 estimate D2E/DX2 ! ! D31 D(5,6,7,2) 0.0 estimate D2E/DX2 ! ! D32 D(5,6,7,8) 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= 83 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 1.540000 3 6 0 1.233653 0.000000 2.252250 4 6 0 1.233653 0.000000 3.676750 5 6 0 0.000000 0.000000 4.389000 6 8 0 -1.233653 0.000000 3.676750 7 6 0 -1.233653 0.000000 2.252250 8 1 0 -2.177621 0.000000 1.707250 9 8 0 0.000000 0.000000 5.664000 10 1 0 2.177621 0.000000 4.221750 11 1 0 2.177621 0.000000 1.707250 12 7 0 -1.433070 0.000000 -0.506667 13 1 0 -2.105607 0.000000 0.325556 14 1 0 -1.601204 0.873651 -1.101111 15 1 0 0.513831 0.889981 -0.363333 16 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.567982 1.424500 0.000000 4 C 3.878194 2.467306 1.424500 0.000000 5 C 4.389000 2.849000 2.467306 1.424500 0.000000 6 O 3.878194 2.467306 2.849000 2.467306 1.424500 7 C 2.567982 1.424500 2.467306 2.849000 2.467306 8 H 2.767081 2.184034 3.454536 3.939000 3.454536 9 O 5.664000 4.124000 3.627939 2.339030 1.275000 10 H 4.750285 3.454536 2.184034 1.090000 2.184034 11 H 2.767081 2.184034 1.090000 2.184034 3.454536 12 N 1.520000 2.498506 3.837060 4.961087 5.101102 13 H 2.130626 2.430731 3.855231 4.730873 4.576588 14 H 2.130626 3.209765 4.477132 5.623846 5.785192 15 H 1.090000 2.163046 2.855081 4.199105 4.862177 16 H 1.090000 2.163046 2.855081 4.199105 4.862177 6 7 8 9 10 6 O 0.000000 7 C 1.424500 0.000000 8 H 2.184034 1.090000 0.000000 9 O 2.339030 3.627939 4.516404 0.000000 10 H 3.454536 3.939000 5.029000 2.611918 0.000000 11 H 3.939000 3.454536 4.355242 4.516404 2.514500 12 N 4.188167 2.766114 2.335762 6.334889 5.949371 13 H 3.462775 2.114818 1.383570 5.738691 5.790196 14 H 4.870967 3.484737 2.997068 7.006700 6.586018 15 H 4.490884 3.269104 3.510455 6.114314 4.958150 16 H 4.490884 3.269104 3.510455 6.114314 4.958150 11 12 13 14 15 11 H 0.000000 12 N 4.235388 0.000000 13 H 4.500569 1.070000 0.000000 14 H 4.788494 1.070000 1.747303 0.000000 15 H 2.801353 2.145468 2.850980 2.240079 0.000000 16 H 2.801353 2.145468 2.850980 2.850980 1.779963 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.374560 0.649691 -0.035572 2 6 0 -0.861459 0.363533 -0.020079 3 6 0 0.067433 1.443291 0.001822 4 6 0 1.467051 1.178595 0.016153 5 6 0 1.937777 -0.165861 0.008582 6 8 0 1.008884 -1.245620 -0.013319 7 6 0 -0.390734 -0.980923 -0.027650 8 1 0 -1.101505 -1.807134 -0.044408 9 8 0 3.190506 -0.402778 0.021409 10 1 0 2.177822 2.004805 0.032911 11 1 0 -0.292757 2.472043 0.007615 12 7 0 -3.138491 -0.664202 -0.057787 13 1 0 -2.445692 -1.479635 -0.057448 14 1 0 -3.764348 -0.727563 0.807770 15 1 0 -2.646903 1.213279 0.856783 16 1 0 -2.625358 1.230844 -0.922962 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3856976 0.9942572 0.8166219 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 417.9745711452 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 1.11D-03 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Keep R1 ints in memory in canonical form, NReq=64134385. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -437.972972079 A.U. after 16 cycles NFock= 16 Conv=0.60D-08 -V/T= 2.0111 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.23316 -19.12203 -14.34166 -10.32155 -10.29439 Alpha occ. eigenvalues -- -10.24421 -10.24188 -10.23749 -10.22532 -1.09363 Alpha occ. eigenvalues -- -0.98830 -0.89115 -0.83227 -0.76826 -0.70788 Alpha occ. eigenvalues -- -0.65677 -0.62924 -0.56035 -0.50925 -0.49494 Alpha occ. eigenvalues -- -0.48540 -0.45885 -0.45259 -0.43954 -0.42787 Alpha occ. eigenvalues -- -0.40461 -0.38954 -0.36124 -0.34567 -0.32536 Alpha occ. eigenvalues -- -0.26169 -0.25014 -0.23381 Alpha virt. eigenvalues -- -0.08312 -0.00649 0.03683 0.07577 0.08318 Alpha virt. eigenvalues -- 0.09498 0.11227 0.13615 0.14602 0.17386 Alpha virt. eigenvalues -- 0.18817 0.18990 0.24329 0.26336 0.28040 Alpha virt. eigenvalues -- 0.28618 0.37437 0.42305 0.42651 0.48100 Alpha virt. eigenvalues -- 0.49734 0.52521 0.53821 0.54741 0.55547 Alpha virt. eigenvalues -- 0.57267 0.58005 0.60670 0.61928 0.62699 Alpha virt. eigenvalues -- 0.64284 0.65004 0.68282 0.71928 0.73899 Alpha virt. eigenvalues -- 0.78311 0.81100 0.82793 0.82888 0.84933 Alpha virt. eigenvalues -- 0.87117 0.87298 0.88493 0.90520 0.92934 Alpha virt. eigenvalues -- 0.94633 0.97008 0.98455 1.01581 1.05316 Alpha virt. eigenvalues -- 1.05782 1.06268 1.10481 1.14794 1.17760 Alpha virt. eigenvalues -- 1.21104 1.21969 1.31242 1.34223 1.39587 Alpha virt. eigenvalues -- 1.40360 1.42649 1.43664 1.49868 1.51717 Alpha virt. eigenvalues -- 1.56227 1.62103 1.67580 1.68703 1.72981 Alpha virt. eigenvalues -- 1.76952 1.77787 1.80779 1.82624 1.85480 Alpha virt. eigenvalues -- 1.88772 1.90789 1.92099 1.96476 1.97892 Alpha virt. eigenvalues -- 2.01724 2.02212 2.04580 2.06710 2.10496 Alpha virt. eigenvalues -- 2.10745 2.19536 2.22732 2.25222 2.28161 Alpha virt. eigenvalues -- 2.28879 2.31134 2.35910 2.42638 2.55002 Alpha virt. eigenvalues -- 2.57147 2.57426 2.58551 2.59393 2.65769 Alpha virt. eigenvalues -- 2.72655 2.75766 2.78635 2.85015 2.94237 Alpha virt. eigenvalues -- 3.14897 3.26062 3.77520 3.91994 4.03421 Alpha virt. eigenvalues -- 4.11797 4.22460 4.26127 4.34205 4.47157 Alpha virt. eigenvalues -- 4.58513 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.957264 0.351785 -0.050098 0.004696 0.000427 0.002412 2 C 0.351785 4.864233 0.442574 -0.010431 -0.017665 -0.021463 3 C -0.050098 0.442574 5.041601 0.431437 -0.018636 -0.011200 4 C 0.004696 -0.010431 0.431437 5.194629 0.399631 -0.066467 5 C 0.000427 -0.017665 -0.018636 0.399631 4.359861 0.192722 6 O 0.002412 -0.021463 -0.011200 -0.066467 0.192722 8.224928 7 C -0.038497 0.542568 -0.039967 -0.027060 -0.012907 0.233599 8 H -0.003655 -0.062495 0.004440 -0.000361 0.000788 -0.023094 9 O 0.000001 0.000303 0.004946 -0.072925 0.513502 -0.057327 10 H -0.000098 0.003454 -0.039483 0.364242 -0.027471 0.002305 11 H -0.005606 -0.049418 0.360326 -0.032422 0.002405 -0.000161 12 N 0.301598 -0.035035 0.002748 -0.000131 0.000014 0.000280 13 H -0.052181 -0.010052 0.000582 -0.000063 0.000009 -0.000085 14 H -0.030980 0.001406 -0.000157 0.000004 -0.000001 -0.000005 15 H 0.365922 -0.028524 -0.002252 0.000059 -0.000005 -0.000026 16 H 0.370118 -0.042641 0.000170 -0.000203 0.000001 -0.000009 7 8 9 10 11 12 1 C -0.038497 -0.003655 0.000001 -0.000098 -0.005606 0.301598 2 C 0.542568 -0.062495 0.000303 0.003454 -0.049418 -0.035035 3 C -0.039967 0.004440 0.004946 -0.039483 0.360326 0.002748 4 C -0.027060 -0.000361 -0.072925 0.364242 -0.032422 -0.000131 5 C -0.012907 0.000788 0.513502 -0.027471 0.002405 0.000014 6 O 0.233599 -0.023094 -0.057327 0.002305 -0.000161 0.000280 7 C 4.923153 0.356266 0.001581 0.000472 0.004596 -0.014788 8 H 0.356266 0.546973 -0.000056 0.000014 -0.000146 -0.004402 9 O 0.001581 -0.000056 8.117674 -0.002397 -0.000066 0.000000 10 H 0.000472 0.000014 -0.002397 0.526198 -0.003881 0.000000 11 H 0.004596 -0.000146 -0.000066 -0.003881 0.561715 0.000097 12 N -0.014788 -0.004402 0.000000 0.000000 0.000097 6.953190 13 H -0.006667 0.019589 -0.000000 0.000000 0.000020 0.305139 14 H 0.000533 0.000370 -0.000000 -0.000000 -0.000006 0.304291 15 H -0.000416 -0.000242 -0.000000 -0.000001 0.001552 -0.034778 16 H -0.000430 0.000286 -0.000000 0.000001 0.002003 -0.045472 13 14 15 16 1 C -0.052181 -0.030980 0.365922 0.370118 2 C -0.010052 0.001406 -0.028524 -0.042641 3 C 0.000582 -0.000157 -0.002252 0.000170 4 C -0.000063 0.000004 0.000059 -0.000203 5 C 0.000009 -0.000001 -0.000005 0.000001 6 O -0.000085 -0.000005 -0.000026 -0.000009 7 C -0.006667 0.000533 -0.000416 -0.000430 8 H 0.019589 0.000370 -0.000242 0.000286 9 O -0.000000 -0.000000 -0.000000 -0.000000 10 H 0.000000 -0.000000 -0.000001 0.000001 11 H 0.000020 -0.000006 0.001552 0.002003 12 N 0.305139 0.304291 -0.034778 -0.045472 13 H 0.460559 -0.027563 0.004082 0.003227 14 H -0.027563 0.456296 -0.009119 0.003977 15 H 0.004082 -0.009119 0.590849 -0.046609 16 H 0.003227 0.003977 -0.046609 0.578311 Mulliken charges: 1 1 C -0.173109 2 C 0.071398 3 C -0.127031 4 C -0.184635 5 C 0.607323 6 O -0.476410 7 C 0.077965 8 H 0.165723 9 O -0.505236 10 H 0.176642 11 H 0.158991 12 N -0.732753 13 H 0.303401 14 H 0.300953 15 H 0.159507 16 H 0.177271 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.163670 2 C 0.071398 3 C 0.031960 4 C -0.007993 5 C 0.607323 6 O -0.476410 7 C 0.243688 9 O -0.505236 12 N -0.128400 Electronic spatial extent (au): = 1343.1611 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.4733 Y= 2.1302 Z= 1.2731 Tot= 5.1156 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.0648 YY= -46.2139 ZZ= -52.6496 XY= 4.3627 XZ= -5.4946 YZ= -0.9814 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.7554 YY= 9.0955 ZZ= 2.6598 XY= 4.3627 XZ= -5.4946 YZ= -0.9814 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33.5322 YYY= -0.6511 ZZZ= 1.5445 XYY= -4.1914 XXY= 15.3276 XXZ= 21.4652 XZZ= 1.8109 YZZ= -2.9969 YYZ= 0.8700 XYZ= 4.2920 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1508.6263 YYYY= -317.1394 ZZZZ= -58.5077 XXXY= 12.5454 XXXZ= -87.6260 YYYX= 15.8498 YYYZ= -0.6073 ZZZX= -6.0348 ZZZY= -1.4145 XXYY= -258.8744 XXZZ= -217.5852 YYZZ= -70.2918 XXYZ= -16.1858 YYXZ= -3.3049 ZZXY= -5.6980 N-N= 4.179745711452D+02 E-N=-1.856278223181D+03 KE= 4.331679980504D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.042204602 0.004543812 0.015698671 2 6 -0.046510840 0.000507206 0.008415690 3 6 -0.002210213 -0.000885087 0.057167770 4 6 0.007932167 0.000143457 -0.075032636 5 6 -0.003529998 -0.000082778 0.088559920 6 8 0.008997919 -0.000272351 -0.038804605 7 6 0.074953494 0.000022478 0.018560261 8 1 -0.002020568 0.000325077 0.031933977 9 8 -0.016975111 0.000056464 -0.079411080 10 1 -0.008296496 0.000168463 0.001979176 11 1 -0.002063443 -0.000176905 0.000655061 12 7 -0.002427153 0.022086830 -0.000056422 13 1 0.024098433 0.005033317 -0.051685656 14 1 0.002493130 -0.030219894 0.026002233 15 1 0.004996602 0.001337090 -0.001571686 16 1 0.002766679 -0.002587180 -0.002410675 ------------------------------------------------------------------- Cartesian Forces: Max 0.088559920 RMS 0.029497842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082156767 RMS 0.022943341 Search for a local minimum. Step number 1 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00237 0.01136 0.01453 0.01616 Eigenvalues --- 0.01647 0.01729 0.01765 0.01765 0.01765 Eigenvalues --- 0.03835 0.05085 0.06356 0.09243 0.12847 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22019 0.22318 0.23428 0.24559 0.25000 Eigenvalues --- 0.25000 0.28519 0.30367 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.37230 0.37230 Eigenvalues --- 0.38629 0.39067 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.74643 RFO step: Lambda=-9.55404662D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.601 Iteration 1 RMS(Cart)= 0.15160265 RMS(Int)= 0.00932140 Iteration 2 RMS(Cart)= 0.01287647 RMS(Int)= 0.00038949 Iteration 3 RMS(Cart)= 0.00004422 RMS(Int)= 0.00038880 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00038880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.01402 0.00000 0.02212 0.02212 2.93230 R2 2.87238 -0.01420 0.00000 -0.02137 -0.02137 2.85102 R3 2.05980 0.00397 0.00000 0.00538 0.00538 2.06518 R4 2.05980 0.00422 0.00000 0.00571 0.00571 2.06551 R5 2.69191 0.00434 0.00000 0.00498 0.00496 2.69687 R6 2.69191 -0.04612 0.00000 -0.05489 -0.05477 2.63714 R7 2.69191 -0.05374 0.00000 -0.06203 -0.06216 2.62976 R8 2.05980 -0.00211 0.00000 -0.00286 -0.00286 2.05694 R9 2.69191 0.00334 0.00000 0.00484 0.00473 2.69664 R10 2.05980 -0.00620 0.00000 -0.00839 -0.00839 2.05141 R11 2.69191 -0.02916 0.00000 -0.03400 -0.03398 2.65793 R12 2.40940 -0.07941 0.00000 -0.05665 -0.05665 2.35275 R13 2.69191 -0.04897 0.00000 -0.05812 -0.05799 2.63393 R14 2.05980 -0.01422 0.00000 -0.01925 -0.01925 2.04055 R15 2.02201 -0.05535 0.00000 -0.07105 -0.07105 1.95095 R16 2.02201 -0.03951 0.00000 -0.05072 -0.05072 1.97128 A1 1.91063 0.08216 0.00000 0.16290 0.16283 2.07346 A2 1.91063 -0.02318 0.00000 -0.03995 -0.04110 1.86954 A3 1.91063 -0.02227 0.00000 -0.03963 -0.03984 1.87079 A4 1.91063 -0.01994 0.00000 -0.03084 -0.03159 1.87904 A5 1.91063 -0.02383 0.00000 -0.04341 -0.04363 1.86700 A6 1.91063 0.00706 0.00000 -0.00908 -0.01153 1.89910 A7 2.09440 -0.03224 0.00000 -0.05489 -0.05493 2.03946 A8 2.09440 0.05447 0.00000 0.09582 0.09577 2.19017 A9 2.09440 -0.02223 0.00000 -0.04093 -0.04084 2.05355 A10 2.09440 0.01032 0.00000 0.02010 0.01994 2.11433 A11 2.09440 -0.00564 0.00000 -0.01118 -0.01109 2.08330 A12 2.09440 -0.00468 0.00000 -0.00892 -0.00884 2.08555 A13 2.09440 0.00158 0.00000 0.00523 0.00497 2.09936 A14 2.09440 0.00524 0.00000 0.01157 0.01170 2.10610 A15 2.09440 -0.00683 0.00000 -0.01680 -0.01667 2.07772 A16 2.09440 -0.01733 0.00000 -0.02922 -0.02933 2.06507 A17 2.09440 0.02911 0.00000 0.05015 0.05021 2.14460 A18 2.09440 -0.01178 0.00000 -0.02093 -0.02088 2.07352 A19 2.09440 0.00816 0.00000 0.01146 0.01167 2.10606 A20 2.09440 0.01949 0.00000 0.03336 0.03360 2.12799 A21 2.09440 0.01978 0.00000 0.05271 0.05259 2.14699 A22 2.09440 -0.03927 0.00000 -0.08607 -0.08619 2.00820 A23 1.91063 0.02223 0.00000 0.05191 0.05186 1.96250 A24 1.91063 -0.00094 0.00000 -0.00255 -0.00260 1.90804 A25 1.91063 -0.01112 0.00000 -0.02680 -0.02690 1.88373 D1 3.14159 -0.00191 0.00000 -0.00812 -0.00810 3.13349 D2 -0.00000 -0.00174 0.00000 -0.00715 -0.00711 -0.00711 D3 -1.04720 0.00979 0.00000 0.02939 0.02875 -1.01845 D4 2.09440 0.00996 0.00000 0.03036 0.02974 2.12413 D5 1.04720 -0.00939 0.00000 -0.03046 -0.02986 1.01734 D6 -2.09440 -0.00922 0.00000 -0.02948 -0.02887 -2.12327 D7 0.00000 0.00060 0.00000 0.00301 0.00336 0.00336 D8 2.09440 0.00002 0.00000 0.00041 0.00081 2.09520 D9 -2.09440 -0.00912 0.00000 -0.02893 -0.02872 -2.12312 D10 -0.00000 -0.00970 0.00000 -0.03153 -0.03127 -0.03127 D11 2.09440 0.00904 0.00000 0.02766 0.02703 2.12143 D12 -2.09440 0.00846 0.00000 0.02506 0.02449 -2.06991 D13 3.14159 -0.00002 0.00000 -0.00007 -0.00013 3.14146 D14 -0.00000 0.00005 0.00000 0.00029 0.00024 0.00024 D15 0.00000 -0.00019 0.00000 -0.00104 -0.00104 -0.00104 D16 3.14159 -0.00013 0.00000 -0.00069 -0.00066 3.14093 D17 3.14159 -0.00012 0.00000 -0.00069 -0.00072 3.14087 D18 0.00000 -0.00026 0.00000 -0.00144 -0.00148 -0.00148 D19 -0.00000 0.00005 0.00000 0.00028 0.00027 0.00027 D20 3.14159 -0.00009 0.00000 -0.00047 -0.00048 3.14111 D21 -0.00000 0.00020 0.00000 0.00107 0.00107 0.00107 D22 3.14159 0.00017 0.00000 0.00092 0.00092 -3.14067 D23 3.14159 0.00013 0.00000 0.00072 0.00070 -3.14089 D24 0.00000 0.00010 0.00000 0.00056 0.00055 0.00055 D25 0.00000 -0.00007 0.00000 -0.00034 -0.00033 -0.00033 D26 3.14159 -0.00002 0.00000 -0.00009 -0.00008 3.14151 D27 3.14159 -0.00004 0.00000 -0.00019 -0.00018 3.14141 D28 -0.00000 0.00001 0.00000 0.00007 0.00007 0.00007 D29 -0.00000 -0.00007 0.00000 -0.00042 -0.00042 -0.00042 D30 3.14159 -0.00012 0.00000 -0.00067 -0.00066 3.14093 D31 0.00000 0.00008 0.00000 0.00045 0.00045 0.00045 D32 3.14159 0.00022 0.00000 0.00120 0.00115 -3.14044 Item Value Threshold Converged? Maximum Force 0.082157 0.000450 NO RMS Force 0.022943 0.000300 NO Maximum Displacement 0.746625 0.001800 NO RMS Displacement 0.148944 0.001200 NO Predicted change in Energy=-4.475377D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062063 0.013551 0.047552 2 6 0 -0.088647 0.005118 1.599007 3 6 0 1.173351 0.006454 2.265371 4 6 0 1.253651 -0.000539 3.654641 5 6 0 0.064980 -0.010568 4.444134 6 8 0 -1.175873 -0.012725 3.781889 7 6 0 -1.238635 -0.004726 2.389511 8 1 0 -2.236385 -0.006047 1.976604 9 8 0 0.080535 -0.017195 5.689043 10 1 0 2.217744 0.001398 4.153605 11 1 0 2.088274 0.013413 1.675736 12 7 0 -1.371391 0.001768 -0.701900 13 1 0 -2.187403 -0.008122 -0.069541 14 1 0 -1.436358 0.856289 -1.296670 15 1 0 0.487905 0.906489 -0.259865 16 1 0 0.495715 -0.870906 -0.270754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551706 0.000000 3 C 2.538705 1.427124 0.000000 4 C 3.839583 2.455082 1.391606 0.000000 5 C 4.398484 2.849315 2.444542 1.427003 0.000000 6 O 3.896991 2.438720 2.796256 2.432884 1.406517 7 C 2.620960 1.395517 2.415204 2.795006 2.433294 8 H 2.906768 2.180707 3.421965 3.872491 3.374168 9 O 5.643377 4.093595 3.593931 2.348461 1.245024 10 H 4.696525 3.441718 2.157826 1.085562 2.172312 11 H 2.697209 2.178288 1.088485 2.147756 3.429041 12 N 1.508694 2.634316 3.909020 5.086286 5.342751 13 H 2.128673 2.681232 4.092273 5.070546 5.044453 14 H 2.099006 3.305414 4.496769 5.699630 5.996857 15 H 1.092844 2.144827 2.767076 4.090528 4.811181 16 H 1.093023 2.145904 2.767830 4.091544 4.812056 6 7 8 9 10 6 O 0.000000 7 C 1.393814 0.000000 8 H 2.093749 1.079815 0.000000 9 O 2.283817 3.553488 4.376123 0.000000 10 H 3.413943 3.880543 4.957687 2.631649 0.000000 11 H 3.884741 3.402665 4.335156 4.487604 2.481278 12 N 4.488074 3.094268 2.814722 6.553824 6.038032 13 H 3.982051 2.635738 2.046732 6.189097 6.102489 14 H 5.158954 3.790564 3.478217 7.201676 6.617311 15 H 4.466417 3.290964 3.640916 6.033958 4.825997 16 H 4.467057 3.291694 3.641837 6.034930 4.827137 11 12 13 14 15 11 H 0.000000 12 N 4.197925 0.000000 13 H 4.618211 1.032401 0.000000 14 H 4.687075 1.043157 1.678429 0.000000 15 H 2.665580 2.114450 2.833728 2.186384 0.000000 16 H 2.665912 2.105596 2.825599 2.787223 1.777446 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.356296 0.584093 -0.033181 2 6 0 -0.838352 0.262500 -0.018517 3 6 0 0.056047 1.374473 -0.002784 4 6 0 1.435126 1.188695 0.011271 5 6 0 1.983864 -0.128581 0.008865 6 8 0 1.097547 -1.220581 -0.007552 7 6 0 -0.281257 -1.016996 -0.020586 8 1 0 -0.876546 -1.917834 -0.031586 9 8 0 3.208905 -0.350422 0.020902 10 1 0 2.108468 2.040101 0.024055 11 1 0 -0.348598 2.384949 -0.001423 12 7 0 -3.341105 -0.558512 -0.060767 13 1 0 -2.875641 -1.480023 -0.064073 14 1 0 -3.950402 -0.509520 0.784534 15 1 0 -2.567015 1.182007 0.856990 16 1 0 -2.548947 1.192822 -0.920331 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6610819 0.9494148 0.7944229 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 418.1349461860 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 1.02D-03 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-5066/610478/Gau-32062.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999994 0.002762 0.000276 -0.002116 Ang= 0.40 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Keep R1 ints in memory in canonical form, NReq=64134385. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -438.003978238 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026242166 0.001579737 0.006079671 2 6 -0.034695391 0.000919969 0.000377941 3 6 0.005036493 -0.000690553 0.033928096 4 6 0.004826751 0.000334435 -0.049247047 5 6 -0.001353515 -0.000373324 0.062257813 6 8 0.002244929 0.000007398 -0.029658437 7 6 0.045300718 0.000385392 -0.000010004 8 1 -0.004672450 0.000092551 0.008024167 9 8 -0.010542581 0.000224747 -0.045908701 10 1 -0.004290681 0.000057256 0.002876368 11 1 -0.000654019 -0.000161040 -0.000283295 12 7 0.005137422 0.013083211 0.006682732 13 1 0.011058356 0.001862301 -0.009652981 14 1 -0.001464250 -0.016142095 0.015631118 15 1 0.005603742 -0.000608553 -0.000771204 16 1 0.004706644 -0.000571432 -0.000326239 ------------------------------------------------------------------- Cartesian Forces: Max 0.062257813 RMS 0.018102076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046037366 RMS 0.010569719 Search for a local minimum. Step number 2 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.10D-02 DEPred=-4.48D-02 R= 6.93D-01 TightC=F SS= 1.41D+00 RLast= 3.11D-01 DXNew= 5.0454D-01 9.3358D-01 Trust test= 6.93D-01 RLast= 3.11D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.576 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.91793. Iteration 1 RMS(Cart)= 0.23078737 RMS(Int)= 0.02550379 Iteration 2 RMS(Cart)= 0.05475015 RMS(Int)= 0.00244605 Iteration 3 RMS(Cart)= 0.00270331 RMS(Int)= 0.00216271 Iteration 4 RMS(Cart)= 0.00000640 RMS(Int)= 0.00216270 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93230 -0.01766 0.04243 0.00000 0.04243 2.97472 R2 2.85102 -0.01907 -0.04098 0.00000 -0.04098 2.81004 R3 2.06518 0.00254 0.01031 0.00000 0.01031 2.07549 R4 2.06551 0.00296 0.01096 0.00000 0.01096 2.07647 R5 2.69687 0.00474 0.00951 0.00000 0.00935 2.70623 R6 2.63714 -0.03945 -0.10505 0.00000 -0.10436 2.53279 R7 2.62976 -0.02960 -0.11922 0.00000 -0.11999 2.50977 R8 2.05694 -0.00040 -0.00549 0.00000 -0.00549 2.05145 R9 2.69664 0.01071 0.00907 0.00000 0.00840 2.70505 R10 2.05141 -0.00249 -0.01608 0.00000 -0.01608 2.03533 R11 2.65793 -0.00920 -0.06518 0.00000 -0.06501 2.59292 R12 2.35275 -0.04604 -0.10864 0.00000 -0.10864 2.24411 R13 2.63393 -0.03042 -0.11122 0.00000 -0.11043 2.52349 R14 2.04055 0.00125 -0.03691 0.00000 -0.03691 2.00364 R15 1.95095 -0.01467 -0.13627 0.00000 -0.13627 1.81468 R16 1.97128 -0.02204 -0.09729 0.00000 -0.09729 1.87400 A1 2.07346 -0.00763 0.31230 0.00000 0.31032 2.38378 A2 1.86954 0.00080 -0.07882 0.00000 -0.08531 1.78423 A3 1.87079 0.00154 -0.07642 0.00000 -0.07771 1.79308 A4 1.87904 0.00503 -0.06059 0.00000 -0.06557 1.81347 A5 1.86700 0.00357 -0.08369 0.00000 -0.08502 1.78198 A6 1.89910 -0.00340 -0.02212 0.00000 -0.03540 1.86369 A7 2.03946 0.00568 -0.10535 0.00000 -0.10561 1.93385 A8 2.19017 -0.00438 0.18369 0.00000 0.18343 2.37360 A9 2.05355 -0.00130 -0.07833 0.00000 -0.07782 1.97573 A10 2.11433 -0.00129 0.03824 0.00000 0.03728 2.15161 A11 2.08330 0.00004 -0.02128 0.00000 -0.02080 2.06250 A12 2.08555 0.00125 -0.01696 0.00000 -0.01648 2.06907 A13 2.09936 0.00046 0.00952 0.00000 0.00803 2.10739 A14 2.10610 0.00441 0.02245 0.00000 0.02320 2.12930 A15 2.07772 -0.00487 -0.03197 0.00000 -0.03123 2.04650 A16 2.06507 -0.01207 -0.05625 0.00000 -0.05684 2.00822 A17 2.14460 0.01776 0.09629 0.00000 0.09659 2.24119 A18 2.07352 -0.00569 -0.04004 0.00000 -0.03975 2.03377 A19 2.10606 0.00534 0.02238 0.00000 0.02361 2.12967 A20 2.12799 0.00886 0.06444 0.00000 0.06574 2.19374 A21 2.14699 0.00496 0.10087 0.00000 0.10021 2.24720 A22 2.00820 -0.01382 -0.16531 0.00000 -0.16596 1.84225 A23 1.96250 0.00038 0.09947 0.00000 0.09925 2.06174 A24 1.90804 0.00059 -0.00498 0.00000 -0.00524 1.90279 A25 1.88373 -0.00250 -0.05159 0.00000 -0.05201 1.83172 D1 3.13349 -0.00083 -0.01553 0.00000 -0.01520 3.11830 D2 -0.00711 -0.00071 -0.01364 0.00000 -0.01323 -0.02034 D3 -1.01845 0.00119 0.05514 0.00000 0.05142 -0.96703 D4 2.12413 0.00131 0.05703 0.00000 0.05339 2.17752 D5 1.01734 -0.00158 -0.05727 0.00000 -0.05400 0.96333 D6 -2.12327 -0.00145 -0.05538 0.00000 -0.05203 -2.17530 D7 0.00336 0.00042 0.00644 0.00000 0.00808 0.01143 D8 2.09520 -0.00208 0.00155 0.00000 0.00340 2.09860 D9 -2.12312 0.00055 -0.05509 0.00000 -0.05385 -2.17696 D10 -0.03127 -0.00194 -0.05998 0.00000 -0.05852 -0.08979 D11 2.12143 0.00015 0.05185 0.00000 0.04865 2.17008 D12 -2.06991 -0.00234 0.04696 0.00000 0.04397 -2.02594 D13 3.14146 0.00002 -0.00025 0.00000 -0.00059 3.14088 D14 0.00024 0.00001 0.00047 0.00000 0.00019 0.00044 D15 -0.00104 -0.00010 -0.00199 0.00000 -0.00192 -0.00295 D16 3.14093 -0.00011 -0.00127 0.00000 -0.00114 3.13979 D17 3.14087 -0.00010 -0.00138 0.00000 -0.00156 3.13931 D18 -0.00148 -0.00015 -0.00284 0.00000 -0.00300 -0.00447 D19 0.00027 0.00002 0.00052 0.00000 0.00045 0.00072 D20 3.14111 -0.00003 -0.00093 0.00000 -0.00098 3.14013 D21 0.00107 0.00010 0.00206 0.00000 0.00203 0.00311 D22 -3.14067 0.00008 0.00177 0.00000 0.00180 -3.13887 D23 -3.14089 0.00010 0.00135 0.00000 0.00125 -3.13964 D24 0.00055 0.00008 0.00106 0.00000 0.00102 0.00157 D25 -0.00033 -0.00002 -0.00063 0.00000 -0.00057 -0.00090 D26 3.14151 -0.00001 -0.00015 0.00000 -0.00010 3.14141 D27 3.14141 -0.00001 -0.00035 0.00000 -0.00036 3.14105 D28 0.00007 0.00001 0.00013 0.00000 0.00012 0.00018 D29 -0.00042 -0.00005 -0.00081 0.00000 -0.00083 -0.00125 D30 3.14093 -0.00006 -0.00127 0.00000 -0.00122 3.13971 D31 0.00045 0.00005 0.00086 0.00000 0.00088 0.00133 D32 -3.14044 0.00010 0.00221 0.00000 0.00195 -3.13849 Item Value Threshold Converged? Maximum Force 0.046037 0.000450 NO RMS Force 0.010570 0.000300 NO Maximum Displacement 1.331440 0.001800 NO RMS Displacement 0.269704 0.001200 NO Predicted change in Energy=-5.937251D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.223189 0.029478 0.132615 2 6 0 -0.287721 0.008774 1.705312 3 6 0 1.028932 0.017524 2.268500 4 6 0 1.262426 0.004571 3.575862 5 6 0 0.180111 -0.023254 4.512276 6 8 0 -1.072616 -0.033696 3.952573 7 6 0 -1.257450 -0.017399 2.630152 8 1 0 -2.308354 -0.027724 2.489834 9 8 0 0.231093 -0.037565 5.698627 10 1 0 2.261838 0.014015 3.977264 11 1 0 1.876369 0.036758 1.590292 12 7 0 -1.199484 0.008095 -0.988808 13 1 0 -2.135104 -0.017813 -0.774109 14 1 0 -1.084549 0.829036 -1.533112 15 1 0 0.384539 0.923040 -0.063537 16 1 0 0.408560 -0.840188 -0.095379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.574156 0.000000 3 C 2.475875 1.432073 0.000000 4 C 3.750149 2.429388 1.328112 0.000000 5 C 4.398507 2.845864 2.399310 1.431451 0.000000 6 O 3.913769 2.380765 2.693553 2.365543 1.372116 7 C 2.703624 1.340294 2.315071 2.691584 2.368335 8 H 3.147645 2.167895 3.344924 3.732421 3.206673 9 O 5.584922 4.027143 3.522123 2.360414 1.187532 10 H 4.577873 3.414973 2.107117 1.077050 2.149701 11 H 2.555977 2.167325 1.085581 2.078569 3.379184 12 N 1.487010 2.844221 3.946642 5.186253 5.671525 13 H 2.116555 3.092096 4.389743 5.519597 5.771146 14 H 2.038598 3.434407 4.424659 5.682398 6.234780 15 H 1.098300 2.101581 2.583332 3.854802 4.677108 16 H 1.098821 2.109036 2.590069 3.862734 4.685089 6 7 8 9 10 6 O 0.000000 7 C 1.335375 0.000000 8 H 1.914861 1.060281 0.000000 9 O 2.179077 3.410529 4.092095 0.000000 10 H 3.334886 3.768432 4.806334 2.662645 0.000000 11 H 3.779132 3.302281 4.280799 4.426158 2.418003 12 N 4.943186 3.619514 3.651277 6.838890 6.053318 13 H 4.844652 3.515575 3.268552 6.891704 6.473767 14 H 5.553124 4.251954 4.291367 7.401348 6.498216 15 H 4.378103 3.291886 3.830840 5.843701 4.547379 16 H 4.385228 3.298650 3.837323 5.852026 4.555296 11 12 13 14 15 11 H 0.000000 12 N 4.014156 0.000000 13 H 4.656746 0.960288 0.000000 14 H 4.376116 0.991675 1.548195 0.000000 15 H 2.397124 2.049970 2.781855 2.080073 0.000000 16 H 2.401038 2.025736 2.758116 2.661345 1.763680 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.331798 0.396086 -0.028786 2 6 0 -0.799141 0.037285 -0.014829 3 6 0 0.001172 1.224848 -0.009813 4 6 0 1.329127 1.208651 0.002586 5 6 0 2.045825 -0.030448 0.007980 6 8 0 1.260978 -1.155909 0.000577 7 6 0 -0.072684 -1.089044 -0.009389 8 1 0 -0.407768 -2.094984 -0.010073 9 8 0 3.220675 -0.203207 0.018615 10 1 0 1.910937 2.115017 0.008634 11 1 0 -0.505943 2.184686 -0.015404 12 7 0 -3.616100 -0.352663 -0.062557 13 1 0 -3.580598 -1.312243 -0.072560 14 1 0 -4.144521 -0.124618 0.745024 15 1 0 -2.427099 1.043936 0.852957 16 1 0 -2.420538 1.045504 -0.910709 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3061386 0.8925554 0.7691388 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 422.2942462376 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 8.43D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-5066/610478/Gau-32062.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.005215 0.000074 -0.009910 Ang= 1.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Keep R1 ints in memory in canonical form, NReq=64134385. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -437.983345946 A.U. after 15 cycles NFock= 15 Conv=0.37D-08 -V/T= 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012319582 -0.002720401 -0.004901264 2 6 -0.003206397 0.002261689 -0.024205020 3 6 0.009314784 0.000296157 -0.026321290 4 6 0.010912401 -0.000071659 0.016104651 5 6 0.000978267 0.000180155 -0.010872299 6 8 -0.004922700 -0.000502546 0.000570279 7 6 -0.018506820 0.000169223 -0.010924110 8 1 -0.018035033 0.000001647 -0.015534392 9 8 0.008847021 -0.000447660 0.044890862 10 1 0.004027980 0.000029721 0.003370966 11 1 0.001526925 -0.000160261 -0.002602822 12 7 0.036505732 -0.009551472 0.012783358 13 1 -0.054896071 -0.007344977 0.020817235 14 1 0.004256094 0.019236233 -0.010197461 15 1 0.005123813 -0.003549873 0.001362372 16 1 0.005754422 0.002174025 0.005658936 ------------------------------------------------------------------- Cartesian Forces: Max 0.054896071 RMS 0.015094373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058338474 RMS 0.015268656 Search for a local minimum. Step number 3 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.01057 0.01449 0.01648 Eigenvalues --- 0.01679 0.01725 0.01765 0.01765 0.01765 Eigenvalues --- 0.02242 0.03159 0.05668 0.13050 0.14905 Eigenvalues --- 0.15201 0.16000 0.16000 0.16000 0.16131 Eigenvalues --- 0.18006 0.22314 0.23349 0.24098 0.24698 Eigenvalues --- 0.25275 0.28478 0.30350 0.34803 0.34813 Eigenvalues --- 0.34813 0.34813 0.34886 0.37189 0.38140 Eigenvalues --- 0.38834 0.38998 0.41484 0.41790 0.41790 Eigenvalues --- 0.49365 0.78318 RFO step: Lambda=-1.22101131D-02 EMin= 2.29926813D-03 Quartic linear search produced a step of -0.73766. Iteration 1 RMS(Cart)= 0.21251400 RMS(Int)= 0.02438400 Iteration 2 RMS(Cart)= 0.10024141 RMS(Int)= 0.00425557 Iteration 3 RMS(Cart)= 0.00577784 RMS(Int)= 0.00109001 Iteration 4 RMS(Cart)= 0.00002055 RMS(Int)= 0.00108998 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00108998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97472 -0.02515 -0.03130 -0.06775 -0.09904 2.87568 R2 2.81004 -0.00840 0.03023 -0.04975 -0.01952 2.79052 R3 2.07549 -0.00030 -0.00760 0.00455 -0.00305 2.07243 R4 2.07647 0.00041 -0.00808 0.00590 -0.00218 2.07429 R5 2.70623 0.01357 -0.00690 0.01544 0.00873 2.71496 R6 2.53279 0.01006 0.07698 -0.05916 0.01766 2.55045 R7 2.50977 0.03276 0.08851 -0.02435 0.06451 2.57427 R8 2.05145 0.00282 0.00405 0.00148 0.00553 2.05698 R9 2.70505 0.01839 -0.00620 0.03139 0.02535 2.73040 R10 2.03533 0.00499 0.01187 -0.00076 0.01111 2.04644 R11 2.59292 0.02899 0.04795 0.00536 0.05311 2.64604 R12 2.24411 0.04523 0.08014 -0.02462 0.05552 2.29963 R13 2.52349 0.02343 0.08146 -0.03454 0.04658 2.57008 R14 2.00364 0.01993 0.02723 0.01869 0.04592 2.04956 R15 1.81468 0.05834 0.10052 0.01762 0.11814 1.93282 R16 1.87400 0.02201 0.07176 -0.02308 0.04869 1.92268 A1 2.38378 -0.05766 -0.22891 -0.10030 -0.32706 2.05672 A2 1.78423 0.01471 0.06293 0.01630 0.08206 1.86629 A3 1.79308 0.01119 0.05732 0.01397 0.07417 1.86725 A4 1.81347 0.02047 0.04837 0.04940 0.09645 1.90992 A5 1.78198 0.02342 0.06272 0.04859 0.10994 1.89192 A6 1.86369 -0.00710 0.02612 -0.02379 -0.00110 1.86260 A7 1.93385 0.01513 0.07791 0.03791 0.11578 2.04963 A8 2.37360 -0.02766 -0.13531 -0.04518 -0.18051 2.19308 A9 1.97573 0.01253 0.05740 0.00725 0.06471 2.04044 A10 2.15161 -0.00518 -0.02750 -0.01062 -0.03754 2.11407 A11 2.06250 0.00148 0.01534 0.00110 0.01616 2.07866 A12 2.06907 0.00370 0.01216 0.00952 0.02139 2.09046 A13 2.10739 0.00119 -0.00592 0.00840 0.00303 2.11042 A14 2.12930 0.00106 -0.01711 0.01699 -0.00039 2.12890 A15 2.04650 -0.00225 0.02303 -0.02540 -0.00263 2.04386 A16 2.00822 -0.00615 0.04193 -0.03318 0.00875 2.01697 A17 2.24119 -0.00468 -0.07125 0.03882 -0.03243 2.20876 A18 2.03377 0.01083 0.02932 -0.00563 0.02369 2.05746 A19 2.12967 0.00800 -0.01741 0.02067 0.00252 2.13220 A20 2.19374 -0.01039 -0.04850 0.00747 -0.04147 2.15227 A21 2.24720 -0.00784 -0.07392 0.01053 -0.06317 2.18403 A22 1.84225 0.01823 0.12242 -0.01800 0.10464 1.94689 A23 2.06174 -0.01118 -0.07321 -0.02758 -0.10161 1.96014 A24 1.90279 -0.00120 0.00387 -0.00812 -0.00513 1.89767 A25 1.83172 0.00635 0.03837 -0.01342 0.02325 1.85497 D1 3.11830 0.00048 0.01121 -0.02438 -0.01304 3.10525 D2 -0.02034 0.00072 0.00976 -0.01750 -0.00787 -0.02821 D3 -0.96703 -0.00107 -0.03793 -0.01604 -0.05291 -1.01994 D4 2.17752 -0.00083 -0.03938 -0.00917 -0.04774 2.12978 D5 0.96333 -0.00040 0.03984 -0.03188 0.00714 0.97047 D6 -2.17530 -0.00016 0.03838 -0.02501 0.01231 -2.16299 D7 0.01143 -0.00195 -0.00596 -0.05274 -0.05914 -0.04771 D8 2.09860 -0.00229 -0.00251 -0.09652 -0.09855 2.00006 D9 -2.17696 0.00228 0.03972 -0.04900 -0.00668 -2.18364 D10 -0.08979 0.00194 0.04317 -0.09278 -0.04609 -0.13588 D11 2.17008 -0.00482 -0.03589 -0.05619 -0.09562 2.07446 D12 -2.02594 -0.00516 -0.03244 -0.09997 -0.13503 -2.16097 D13 3.14088 0.00023 0.00043 0.00219 0.00330 -3.13901 D14 0.00044 0.00009 -0.00014 0.00107 0.00151 0.00195 D15 -0.00295 -0.00003 0.00141 -0.00312 -0.00187 -0.00482 D16 3.13979 -0.00017 0.00084 -0.00424 -0.00366 3.13613 D17 3.13931 -0.00028 0.00115 -0.00630 -0.00467 3.13464 D18 -0.00447 -0.00011 0.00221 -0.00584 -0.00334 -0.00781 D19 0.00072 -0.00004 -0.00033 0.00066 0.00042 0.00114 D20 3.14013 0.00013 0.00072 0.00112 0.00174 -3.14131 D21 0.00311 0.00004 -0.00150 0.00286 0.00147 0.00458 D22 -3.13887 -0.00002 -0.00133 0.00195 0.00061 -3.13826 D23 -3.13964 0.00018 -0.00092 0.00397 0.00327 -3.13637 D24 0.00157 0.00011 -0.00075 0.00306 0.00241 0.00398 D25 -0.00090 -0.00000 0.00042 -0.00010 0.00025 -0.00065 D26 3.14141 -0.00005 0.00007 -0.00060 -0.00061 3.14080 D27 3.14105 0.00006 0.00026 0.00076 0.00107 -3.14106 D28 0.00018 0.00001 -0.00009 0.00026 0.00021 0.00039 D29 -0.00125 -0.00008 0.00061 -0.00233 -0.00179 -0.00304 D30 3.13971 -0.00004 0.00090 -0.00187 -0.00102 3.13868 D31 0.00133 0.00011 -0.00065 0.00209 0.00150 0.00283 D32 -3.13849 -0.00000 -0.00144 0.00169 0.00048 -3.13801 Item Value Threshold Converged? Maximum Force 0.058338 0.000450 NO RMS Force 0.015269 0.000300 NO Maximum Displacement 1.448682 0.001800 NO RMS Displacement 0.299434 0.001200 NO Predicted change in Energy=-9.241131D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066771 0.022546 0.055461 2 6 0 -0.086722 0.016545 1.577064 3 6 0 1.179529 0.000314 2.255617 4 6 0 1.249376 -0.008999 3.616040 5 6 0 0.049530 -0.008508 4.421031 6 8 0 -1.155942 0.002843 3.708760 7 6 0 -1.193583 0.016244 2.349320 8 1 0 -2.212969 0.027195 1.979127 9 8 0 -0.007702 -0.017027 5.636569 10 1 0 2.196161 -0.018189 4.141634 11 1 0 2.095332 -0.005169 1.667294 12 7 0 -1.362930 -0.008233 -0.651366 13 1 0 -2.154741 -0.076055 -0.007499 14 1 0 -1.480330 0.867013 -1.156682 15 1 0 0.495988 0.911838 -0.253051 16 1 0 0.521176 -0.848704 -0.260956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521745 0.000000 3 C 2.528724 1.436694 0.000000 4 C 3.796177 2.437875 1.362247 0.000000 5 C 4.367229 2.847340 2.442538 1.444867 0.000000 6 O 3.812253 2.384858 2.750647 2.407134 1.400222 7 C 2.555687 1.349638 2.375015 2.751957 2.416180 8 H 2.882130 2.163953 3.403853 3.829964 3.329125 9 O 5.581561 4.060413 3.583386 2.379674 1.216914 10 H 4.671116 3.433625 2.142648 1.082929 2.164759 11 H 2.696936 2.184027 1.088507 2.124445 3.430508 12 N 1.476679 2.568116 3.861959 5.003489 5.265383 13 H 2.091245 2.606936 4.030494 4.972177 4.947247 14 H 2.044643 3.184149 4.412460 5.567546 5.849606 15 H 1.096685 2.119061 2.755272 4.047889 4.784705 16 H 1.097669 2.120498 2.736312 4.033172 4.780103 6 7 8 9 10 6 O 0.000000 7 C 1.360026 0.000000 8 H 2.027197 1.084578 0.000000 9 O 2.243947 3.494771 4.271070 0.000000 10 H 3.380003 3.834571 4.911102 2.663052 0.000000 11 H 3.839066 3.358955 4.319692 4.491996 2.476427 12 N 4.365050 3.005561 2.764654 6.432328 5.969931 13 H 3.848948 2.546947 1.990159 6.038937 6.012403 14 H 4.952225 3.619127 3.327964 7.007026 6.509402 15 H 4.387606 3.229408 3.619897 5.983654 4.802998 16 H 4.392778 3.240690 3.641526 5.979314 4.783108 11 12 13 14 15 11 H 0.000000 12 N 4.163625 0.000000 13 H 4.568706 1.022805 0.000000 14 H 4.639063 1.017439 1.632430 0.000000 15 H 2.662054 2.112051 2.839470 2.173566 0.000000 16 H 2.628245 2.099682 2.796740 2.784248 1.760740 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.334453 0.563948 -0.022086 2 6 0 -0.842632 0.263984 -0.007979 3 6 0 0.057668 1.383591 -0.002366 4 6 0 1.407671 1.201611 0.007183 5 6 0 1.977838 -0.126000 0.006303 6 8 0 1.055667 -1.179621 -0.004027 7 6 0 -0.287499 -0.966198 -0.009151 8 1 0 -0.839208 -1.899960 -0.013436 9 8 0 3.162037 -0.406185 0.013428 10 1 0 2.098707 2.035366 0.014570 11 1 0 -0.351795 2.392140 -0.006453 12 7 0 -3.267343 -0.579492 -0.075382 13 1 0 -2.779361 -1.475865 -0.142597 14 1 0 -3.798688 -0.608294 0.791812 15 1 0 -2.547339 1.167266 0.868647 16 1 0 -2.524100 1.206623 -0.891499 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7189927 0.9814432 0.8184920 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.7203534479 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 9.16D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/610478/Gau-32062.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001620 -0.000208 -0.000280 Ang= -0.19 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.006225 -0.000061 0.009654 Ang= -1.32 deg. Keep R1 ints in memory in canonical form, NReq=64134385. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -438.014972435 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008523999 -0.001503903 0.002677150 2 6 0.001202492 0.000343055 -0.007374194 3 6 0.001574423 -0.000508150 0.009797076 4 6 0.002173457 0.000129729 -0.011921096 5 6 -0.000227666 -0.000068592 0.019411593 6 8 -0.002434005 -0.000034881 -0.007387776 7 6 0.001073675 0.000292376 0.004905908 8 1 -0.000164718 0.000310081 0.002497691 9 8 -0.000794388 0.000085863 -0.011741959 10 1 -0.000508826 -0.000004765 0.001717288 11 1 -0.000445878 -0.000038750 -0.000427238 12 7 0.000407464 0.004687392 0.004743376 13 1 0.005150833 -0.001550415 -0.004798353 14 1 -0.002537719 -0.001275816 0.000898507 15 1 0.001778913 -0.000422310 -0.002345063 16 1 0.002275941 -0.000440913 -0.000652911 ------------------------------------------------------------------- Cartesian Forces: Max 0.019411593 RMS 0.004819360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011691896 RMS 0.002333462 Search for a local minimum. Step number 4 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 DE= -1.10D-02 DEPred=-9.24D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 8.4853D-01 9.0136D-01 Trust test= 1.19D+00 RLast= 3.00D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00236 0.01103 0.01447 0.01638 Eigenvalues --- 0.01668 0.01728 0.01765 0.01765 0.01765 Eigenvalues --- 0.03877 0.04038 0.05772 0.10619 0.13672 Eigenvalues --- 0.14144 0.15418 0.16000 0.16061 0.16105 Eigenvalues --- 0.17369 0.22159 0.22638 0.23873 0.24443 Eigenvalues --- 0.25255 0.28814 0.30024 0.34639 0.34812 Eigenvalues --- 0.34813 0.34825 0.34928 0.37456 0.37732 Eigenvalues --- 0.38929 0.39982 0.40688 0.41786 0.44726 Eigenvalues --- 0.50109 0.75060 RFO step: Lambda=-2.06368640D-03 EMin= 2.27135486D-03 Quartic linear search produced a step of 0.18331. Iteration 1 RMS(Cart)= 0.08951097 RMS(Int)= 0.00831804 Iteration 2 RMS(Cart)= 0.00851346 RMS(Int)= 0.00014079 Iteration 3 RMS(Cart)= 0.00009391 RMS(Int)= 0.00010881 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87568 -0.00054 -0.01038 0.00421 -0.00617 2.86951 R2 2.79052 -0.00309 -0.01109 -0.00541 -0.01650 2.77402 R3 2.07243 0.00123 0.00133 0.00333 0.00466 2.07709 R4 2.07429 0.00176 0.00161 0.00499 0.00660 2.08089 R5 2.71496 0.00324 0.00332 0.00894 0.01222 2.72718 R6 2.55045 0.00209 -0.01589 0.01613 0.00025 2.55069 R7 2.57427 -0.00478 -0.01017 -0.00447 -0.01468 2.55960 R8 2.05698 -0.00014 0.00001 -0.00018 -0.00017 2.05681 R9 2.73040 0.00433 0.00619 0.01016 0.01634 2.74674 R10 2.04644 0.00039 -0.00091 0.00228 0.00137 2.04781 R11 2.64604 0.00163 -0.00218 0.00798 0.00584 2.65188 R12 2.29963 -0.01169 -0.00974 -0.01089 -0.02062 2.27901 R13 2.57008 -0.00518 -0.01170 -0.00556 -0.01722 2.55286 R14 2.04956 -0.00069 0.00165 -0.00169 -0.00004 2.04952 R15 1.93282 -0.00691 -0.00332 -0.01401 -0.01733 1.91549 R16 1.92268 -0.00125 -0.00891 0.00335 -0.00556 1.91712 A1 2.05672 -0.00034 -0.00307 0.00621 0.00311 2.05983 A2 1.86629 0.00081 -0.00059 0.00741 0.00682 1.87311 A3 1.86725 0.00047 -0.00065 0.00558 0.00490 1.87215 A4 1.90992 -0.00006 0.00566 -0.00470 0.00093 1.91085 A5 1.89192 0.00038 0.00457 0.00276 0.00728 1.89919 A6 1.86260 -0.00141 -0.00669 -0.02010 -0.02682 1.83577 A7 2.04963 0.00393 0.00186 0.01370 0.01557 2.06520 A8 2.19308 -0.00078 0.00053 0.00023 0.00077 2.19385 A9 2.04044 -0.00316 -0.00240 -0.01387 -0.01631 2.02413 A10 2.11407 0.00113 -0.00005 0.00631 0.00618 2.12025 A11 2.07866 -0.00118 -0.00085 -0.00727 -0.00809 2.07057 A12 2.09046 0.00005 0.00090 0.00096 0.00190 2.09236 A13 2.11042 0.00134 0.00203 0.00593 0.00790 2.11832 A14 2.12890 0.00112 0.00418 0.00668 0.01089 2.13979 A15 2.04386 -0.00246 -0.00621 -0.01261 -0.01879 2.02507 A16 2.01697 -0.00301 -0.00882 -0.01051 -0.01930 1.99767 A17 2.20876 0.00305 0.01176 0.00677 0.01852 2.22728 A18 2.05746 -0.00004 -0.00294 0.00374 0.00079 2.05824 A19 2.13220 0.00142 0.00479 0.00528 0.01018 2.14238 A20 2.15227 0.00228 0.00445 0.00687 0.01134 2.16361 A21 2.18403 0.00132 0.00679 0.00661 0.01336 2.19739 A22 1.94689 -0.00360 -0.01124 -0.01349 -0.02476 1.92213 A23 1.96014 0.00029 -0.00043 0.01067 0.00991 1.97004 A24 1.89767 0.00386 -0.00190 0.03546 0.03321 1.93088 A25 1.85497 -0.00126 -0.00527 0.01091 0.00501 1.85998 D1 3.10525 -0.00035 -0.00518 -0.08761 -0.09276 3.01249 D2 -0.02821 -0.00040 -0.00387 -0.09595 -0.09984 -0.12805 D3 -1.01994 0.00001 -0.00027 -0.08324 -0.08348 -1.10342 D4 2.12978 -0.00005 0.00104 -0.09158 -0.09056 2.03923 D5 0.97047 -0.00101 -0.00859 -0.10017 -0.10874 0.86173 D6 -2.16299 -0.00106 -0.00728 -0.10851 -0.11582 -2.27881 D7 -0.04771 -0.00151 -0.00936 -0.20277 -0.21231 -0.26001 D8 2.00006 -0.00044 -0.01744 -0.16039 -0.17768 1.82238 D9 -2.18364 -0.00231 -0.01109 -0.21353 -0.22477 -2.40841 D10 -0.13588 -0.00123 -0.01918 -0.17115 -0.19014 -0.32602 D11 2.07446 -0.00081 -0.00861 -0.18858 -0.19736 1.87710 D12 -2.16097 0.00026 -0.01669 -0.14620 -0.16273 -2.32370 D13 -3.13901 -0.00005 0.00050 -0.00494 -0.00447 3.13971 D14 0.00195 -0.00005 0.00031 -0.00519 -0.00489 -0.00294 D15 -0.00482 0.00001 -0.00069 0.00271 0.00199 -0.00283 D16 3.13613 0.00000 -0.00088 0.00247 0.00157 3.13770 D17 3.13464 0.00005 -0.00114 0.00508 0.00390 3.13854 D18 -0.00781 -0.00015 -0.00116 -0.00632 -0.00756 -0.01537 D19 0.00114 -0.00003 0.00016 -0.00334 -0.00316 -0.00202 D20 -3.14131 -0.00023 0.00014 -0.01474 -0.01462 3.12725 D21 0.00458 0.00002 0.00064 -0.00052 0.00012 0.00469 D22 -3.13826 -0.00000 0.00044 -0.00116 -0.00072 -3.13898 D23 -3.13637 0.00002 0.00083 -0.00028 0.00054 -3.13583 D24 0.00398 0.00001 0.00063 -0.00091 -0.00030 0.00368 D25 -0.00065 -0.00002 -0.00006 -0.00107 -0.00112 -0.00177 D26 3.14080 -0.00001 -0.00013 -0.00073 -0.00086 3.13994 D27 -3.14106 -0.00000 0.00013 -0.00047 -0.00035 -3.14141 D28 0.00039 0.00000 0.00006 -0.00014 -0.00009 0.00030 D29 -0.00304 -0.00000 -0.00048 0.00054 0.00004 -0.00301 D30 3.13868 -0.00001 -0.00041 0.00023 -0.00019 3.13849 D31 0.00283 0.00003 0.00044 0.00177 0.00224 0.00507 D32 -3.13801 0.00020 0.00045 0.01179 0.01211 -3.12589 Item Value Threshold Converged? Maximum Force 0.011692 0.000450 NO RMS Force 0.002333 0.000300 NO Maximum Displacement 0.494606 0.001800 NO RMS Displacement 0.091806 0.001200 NO Predicted change in Energy=-1.953974D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057495 0.060282 0.044343 2 6 0 -0.074177 0.043113 1.562635 3 6 0 1.186871 -0.030452 2.260534 4 6 0 1.246549 -0.047430 3.613592 5 6 0 0.041488 0.001922 4.424818 6 8 0 -1.151716 0.069101 3.689265 7 6 0 -1.177501 0.089855 2.338757 8 1 0 -2.200726 0.159450 1.986002 9 8 0 -0.036631 -0.008469 5.628241 10 1 0 2.183161 -0.099929 4.156094 11 1 0 2.104402 -0.073827 1.676659 12 7 0 -1.341847 -0.031934 -0.660500 13 1 0 -2.099469 -0.337789 -0.060573 14 1 0 -1.612700 0.873283 -1.029856 15 1 0 0.466625 0.974936 -0.266842 16 1 0 0.588567 -0.768463 -0.284808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518480 0.000000 3 C 2.543262 1.443162 0.000000 4 C 3.801535 2.441094 1.354480 0.000000 5 C 4.381982 2.864816 2.448893 1.453512 0.000000 6 O 3.805634 2.384182 2.742293 2.402287 1.403313 7 C 2.553355 1.349769 2.368723 2.742275 2.417709 8 H 2.893668 2.171402 3.404004 3.817794 3.316649 9 O 5.584360 4.066107 3.583141 2.388908 1.206001 10 H 4.685371 3.441230 2.142561 1.083654 2.160868 11 H 2.712239 2.184693 1.088418 2.118565 3.437111 12 N 1.467947 2.560263 3.863529 4.996789 5.270220 13 H 2.083057 2.623299 4.035099 4.977915 4.981750 14 H 2.057557 3.126858 4.413729 5.530337 5.766201 15 H 1.099150 2.123145 2.813750 4.087944 4.810320 16 H 1.101160 2.123895 2.716872 4.018750 4.803474 6 7 8 9 10 6 O 0.000000 7 C 1.350913 0.000000 8 H 2.002420 1.084559 0.000000 9 O 2.238093 3.483097 4.239977 0.000000 10 H 3.371632 3.825282 4.898473 2.665156 0.000000 11 H 3.830576 3.352023 4.322527 4.494808 2.480823 12 N 4.355090 3.006224 2.788956 6.422804 5.969077 13 H 3.889098 2.605703 2.108547 6.060228 6.014796 14 H 4.809294 3.485787 3.154478 6.898677 6.499983 15 H 4.369250 3.205568 3.585399 5.997696 4.864586 16 H 4.418524 3.277011 3.714533 5.994382 4.765635 11 12 13 14 15 11 H 0.000000 12 N 4.164217 0.000000 13 H 4.556335 1.013632 0.000000 14 H 4.694581 1.014497 1.625777 0.000000 15 H 2.749439 2.106971 2.889747 2.217232 0.000000 16 H 2.574418 2.100028 2.731538 2.845348 1.747751 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.341120 0.560533 0.023168 2 6 0 -0.850408 0.271566 0.015669 3 6 0 0.063490 1.388256 -0.006957 4 6 0 1.405377 1.204077 -0.012588 5 6 0 1.986318 -0.128248 -0.001903 6 8 0 1.047648 -1.171246 0.016570 7 6 0 -0.285695 -0.954339 0.027232 8 1 0 -0.817333 -1.899192 0.056931 9 8 0 3.156186 -0.421198 -0.007008 10 1 0 2.107884 2.029050 -0.027091 11 1 0 -0.345521 2.396808 -0.020657 12 7 0 -3.263838 -0.572049 -0.120773 13 1 0 -2.805702 -1.414134 -0.450097 14 1 0 -3.687772 -0.803363 0.771402 15 1 0 -2.565217 1.099936 0.954273 16 1 0 -2.537919 1.283714 -0.783574 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7134846 0.9825072 0.8197958 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.1186099623 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 9.06D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-5066/610478/Gau-32062.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999989 -0.004703 -0.000313 -0.000074 Ang= -0.54 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Keep R1 ints in memory in canonical form, NReq=64134385. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -438.017677804 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002613482 -0.001999189 0.000656046 2 6 0.004297609 -0.000032174 -0.000749694 3 6 -0.001364370 -0.000327714 -0.000807742 4 6 0.000179221 0.000056687 0.001624951 5 6 0.002353391 0.000020558 -0.001802880 6 8 -0.001644492 -0.000184708 0.000292848 7 6 -0.003440927 0.001287039 0.000277678 8 1 0.000545002 0.000197566 -0.001756447 9 8 -0.000037667 -0.000086303 0.003127900 10 1 0.000176037 -0.000028441 0.000223369 11 1 0.000076838 -0.000080887 -0.000174781 12 7 0.003076964 0.005167501 -0.000788595 13 1 0.000610055 -0.004242864 0.000736615 14 1 -0.000879198 0.001169664 0.000978429 15 1 -0.001264413 -0.000537938 -0.002545626 16 1 -0.000070566 -0.000378797 0.000707928 ------------------------------------------------------------------- Cartesian Forces: Max 0.005167501 RMS 0.001719607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003801534 RMS 0.001215081 Search for a local minimum. Step number 5 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.71D-03 DEPred=-1.95D-03 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 5.43D-01 DXNew= 1.4270D+00 1.6302D+00 Trust test= 1.38D+00 RLast= 5.43D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00033 0.00238 0.01091 0.01446 0.01640 Eigenvalues --- 0.01672 0.01727 0.01764 0.01765 0.01765 Eigenvalues --- 0.03478 0.03950 0.06216 0.10632 0.13453 Eigenvalues --- 0.13865 0.15968 0.16000 0.16059 0.17327 Eigenvalues --- 0.18353 0.22362 0.23411 0.24010 0.25249 Eigenvalues --- 0.26500 0.29100 0.29649 0.34807 0.34812 Eigenvalues --- 0.34823 0.34922 0.35033 0.37474 0.38779 Eigenvalues --- 0.39063 0.40211 0.41694 0.42821 0.47212 Eigenvalues --- 0.54373 1.15497 RFO step: Lambda=-1.54203663D-03 EMin= 3.30436628D-04 Quartic linear search produced a step of 0.72750. Iteration 1 RMS(Cart)= 0.11810979 RMS(Int)= 0.05115692 Iteration 2 RMS(Cart)= 0.04987150 RMS(Int)= 0.00450013 Iteration 3 RMS(Cart)= 0.00465151 RMS(Int)= 0.00028013 Iteration 4 RMS(Cart)= 0.00003503 RMS(Int)= 0.00027906 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00027906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86951 0.00023 -0.00449 -0.00520 -0.00968 2.85983 R2 2.77402 -0.00303 -0.01200 -0.02094 -0.03294 2.74108 R3 2.07709 -0.00033 0.00339 0.00173 0.00512 2.08222 R4 2.08089 0.00003 0.00480 0.00400 0.00880 2.08969 R5 2.72718 -0.00049 0.00889 0.00459 0.01346 2.74064 R6 2.55069 0.00183 0.00018 0.00435 0.00454 2.55523 R7 2.55960 0.00186 -0.01068 -0.00537 -0.01607 2.54353 R8 2.05681 0.00016 -0.00012 0.00024 0.00012 2.05693 R9 2.74674 0.00011 0.01188 0.00942 0.02130 2.76804 R10 2.04781 0.00027 0.00100 0.00153 0.00252 2.05033 R11 2.65188 0.00278 0.00425 0.01018 0.01445 2.66632 R12 2.27901 0.00312 -0.01500 -0.00880 -0.02380 2.25521 R13 2.55286 0.00163 -0.01253 -0.00705 -0.01956 2.53330 R14 2.04952 0.00007 -0.00003 -0.00022 -0.00024 2.04927 R15 1.91549 0.00126 -0.01261 -0.00931 -0.02192 1.89356 R16 1.91712 0.00092 -0.00404 -0.00136 -0.00540 1.91172 A1 2.05983 -0.00150 0.00226 -0.01624 -0.01400 2.04583 A2 1.87311 0.00179 0.00496 0.01726 0.02212 1.89522 A3 1.87215 0.00084 0.00357 0.01737 0.02086 1.89301 A4 1.91085 -0.00141 0.00068 -0.01695 -0.01622 1.89463 A5 1.89919 0.00050 0.00530 0.00889 0.01417 1.91336 A6 1.83577 -0.00005 -0.01951 -0.00946 -0.02906 1.80672 A7 2.06520 0.00338 0.01132 0.03031 0.04157 2.10677 A8 2.19385 -0.00380 0.00056 -0.02374 -0.02323 2.17062 A9 2.02413 0.00042 -0.01187 -0.00655 -0.01849 2.00564 A10 2.12025 0.00027 0.00450 0.00292 0.00738 2.12763 A11 2.07057 -0.00024 -0.00588 -0.00492 -0.01079 2.05979 A12 2.09236 -0.00003 0.00138 0.00200 0.00340 2.09576 A13 2.11832 0.00003 0.00575 0.00434 0.01006 2.12838 A14 2.13979 0.00009 0.00792 0.00695 0.01489 2.15468 A15 2.02507 -0.00012 -0.01367 -0.01129 -0.02496 2.00011 A16 1.99767 0.00010 -0.01404 -0.00898 -0.02301 1.97466 A17 2.22728 -0.00024 0.01347 0.00925 0.02272 2.24999 A18 2.05824 0.00014 0.00057 -0.00027 0.00029 2.05853 A19 2.14238 -0.00045 0.00741 0.00264 0.01010 2.15248 A20 2.16361 -0.00038 0.00825 0.00562 0.01386 2.17747 A21 2.19739 -0.00170 0.00972 -0.00506 0.00462 2.20201 A22 1.92213 0.00207 -0.01801 -0.00060 -0.01866 1.90347 A23 1.97004 -0.00166 0.00721 -0.00559 0.00072 1.97076 A24 1.93088 0.00047 0.02416 0.02732 0.05058 1.98146 A25 1.85998 0.00124 0.00365 0.01712 0.01923 1.87921 D1 3.01249 0.00004 -0.06748 -0.04831 -0.11565 2.89684 D2 -0.12805 -0.00011 -0.07263 -0.06349 -0.13616 -0.26421 D3 -1.10342 -0.00143 -0.06073 -0.06846 -0.12919 -1.23261 D4 2.03923 -0.00158 -0.06588 -0.08364 -0.14970 1.88952 D5 0.86173 -0.00026 -0.07911 -0.06313 -0.14210 0.71963 D6 -2.27881 -0.00041 -0.08426 -0.07831 -0.16261 -2.44143 D7 -0.26001 -0.00214 -0.15445 -0.25317 -0.40796 -0.66798 D8 1.82238 -0.00134 -0.12926 -0.21609 -0.34493 1.47744 D9 -2.40841 -0.00223 -0.16352 -0.24965 -0.41361 -2.82202 D10 -0.32602 -0.00143 -0.13833 -0.21257 -0.35057 -0.67660 D11 1.87710 -0.00169 -0.14358 -0.23417 -0.37811 1.49899 D12 -2.32370 -0.00089 -0.11839 -0.19709 -0.31507 -2.63877 D13 3.13971 -0.00004 -0.00325 -0.00630 -0.00990 3.12981 D14 -0.00294 -0.00010 -0.00356 -0.00948 -0.01328 -0.01622 D15 -0.00283 0.00009 0.00145 0.00740 0.00876 0.00593 D16 3.13770 0.00004 0.00114 0.00422 0.00538 -3.14011 D17 3.13854 -0.00000 0.00284 0.00338 0.00576 -3.13889 D18 -0.01537 -0.00002 -0.00550 -0.00182 -0.00771 -0.02308 D19 -0.00202 -0.00016 -0.00230 -0.01151 -0.01372 -0.01574 D20 3.12725 -0.00017 -0.01064 -0.01670 -0.02719 3.10007 D21 0.00469 0.00001 0.00008 -0.00011 -0.00011 0.00458 D22 -3.13898 -0.00005 -0.00053 -0.00326 -0.00381 3.14039 D23 -3.13583 0.00007 0.00039 0.00310 0.00335 -3.13248 D24 0.00368 0.00001 -0.00022 -0.00004 -0.00035 0.00333 D25 -0.00177 -0.00005 -0.00081 -0.00349 -0.00424 -0.00601 D26 3.13994 -0.00007 -0.00063 -0.00409 -0.00464 3.13529 D27 -3.14141 0.00000 -0.00025 -0.00056 -0.00088 3.14089 D28 0.00030 -0.00002 -0.00007 -0.00116 -0.00129 -0.00099 D29 -0.00301 -0.00000 0.00003 -0.00025 -0.00020 -0.00321 D30 3.13849 0.00001 -0.00014 0.00029 0.00016 3.13865 D31 0.00507 0.00011 0.00163 0.00827 0.00992 0.01499 D32 -3.12589 0.00015 0.00881 0.01279 0.02132 -3.10458 Item Value Threshold Converged? Maximum Force 0.003802 0.000450 NO RMS Force 0.001215 0.000300 NO Maximum Displacement 0.698600 0.001800 NO RMS Displacement 0.155207 0.001200 NO Predicted change in Energy=-4.169962D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047278 0.114846 0.024368 2 6 0 -0.041121 0.077133 1.537241 3 6 0 1.200995 -0.080431 2.269123 4 6 0 1.235918 -0.103728 3.614446 5 6 0 0.021500 0.022873 4.423613 6 8 0 -1.147760 0.174930 3.648685 7 6 0 -1.144510 0.204180 2.308443 8 1 0 -2.156823 0.366996 1.955312 9 8 0 -0.092236 0.012868 5.611543 10 1 0 2.149955 -0.221257 4.187092 11 1 0 2.121382 -0.185619 1.697619 12 7 0 -1.328516 -0.039528 -0.637898 13 1 0 -1.923306 -0.707472 -0.186078 14 1 0 -1.846436 0.825392 -0.722093 15 1 0 0.405670 1.063709 -0.305169 16 1 0 0.657968 -0.651240 -0.347885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513355 0.000000 3 C 2.575897 1.450286 0.000000 4 C 3.818773 2.445060 1.345978 0.000000 5 C 4.400744 2.887561 2.458395 1.464783 0.000000 6 O 3.788185 2.385878 2.735883 2.400155 1.410958 7 C 2.535528 1.352170 2.363037 2.732561 2.422064 8 H 2.870941 2.176006 3.402001 3.805916 3.309987 9 O 5.588286 4.075129 3.585097 2.401246 1.193404 10 H 4.719012 3.451313 2.144519 1.084989 2.155427 11 H 2.755565 2.184303 1.088483 2.113050 3.447321 12 N 1.450516 2.530262 3.853683 4.966173 5.238828 13 H 2.059119 2.669842 4.022741 4.978874 5.056176 14 H 2.073414 2.987246 4.365171 5.400901 5.532766 15 H 1.101861 2.137154 2.927213 4.173200 4.857191 16 H 1.105818 2.138446 2.733026 4.041517 4.860732 6 7 8 9 10 6 O 0.000000 7 C 1.340565 0.000000 8 H 1.980558 1.084430 0.000000 9 O 2.234548 3.471937 4.213780 0.000000 10 H 3.364784 3.816258 4.886228 2.666702 0.000000 11 H 3.824127 3.345311 4.321438 4.500923 2.489892 12 N 4.295749 2.962124 2.752470 6.370764 5.950909 13 H 4.010675 2.767719 2.407190 6.122427 5.996038 14 H 4.473807 3.172184 2.734038 6.622110 6.416129 15 H 4.340050 3.157977 3.487342 6.029897 4.987392 16 H 4.462711 3.322161 3.776847 6.043064 4.793426 11 12 13 14 15 11 H 0.000000 12 N 4.168667 0.000000 13 H 4.492232 1.002031 0.000000 14 H 4.756125 1.011640 1.625698 0.000000 15 H 2.918159 2.082124 2.928377 2.302737 0.000000 16 H 2.557825 2.098671 2.586952 2.931299 1.733935 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.354332 0.550721 0.087924 2 6 0 -0.862784 0.298311 0.045295 3 6 0 0.074162 1.403891 -0.010873 4 6 0 1.405494 1.207489 -0.036123 5 6 0 1.991493 -0.134790 -0.014167 6 8 0 1.024785 -1.160967 0.042744 7 6 0 -0.295018 -0.928471 0.077090 8 1 0 -0.819313 -1.874429 0.156255 9 8 0 3.142001 -0.450981 -0.037985 10 1 0 2.128545 2.015293 -0.079158 11 1 0 -0.328736 2.414728 -0.036874 12 7 0 -3.226093 -0.579484 -0.170275 13 1 0 -2.876525 -1.186103 -0.887130 14 1 0 -3.407756 -1.144802 0.648767 15 1 0 -2.610977 0.973744 1.072446 16 1 0 -2.590974 1.370635 -0.615336 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6646250 0.9909219 0.8265329 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.9003146908 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 8.94D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-5066/610478/Gau-32062.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999962 -0.008649 -0.000664 -0.000085 Ang= -0.99 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Keep R1 ints in memory in canonical form, NReq=64134385. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -438.020366702 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005222599 0.001685170 -0.001538216 2 6 0.006980328 -0.000432766 0.009892069 3 6 -0.004329565 -0.000040329 -0.014635017 4 6 -0.002971860 -0.000059221 0.018504141 5 6 0.005968788 0.000008916 -0.028696596 6 8 -0.000073286 -0.000019625 0.009367846 7 6 -0.006305726 0.002340982 -0.005372682 8 1 0.000824848 -0.001314563 -0.005437889 9 8 -0.000275725 -0.000498776 0.021249085 10 1 0.000936738 -0.000047260 -0.001880486 11 1 0.000784767 -0.000058596 0.000388658 12 7 0.004977214 0.006218561 -0.011295729 13 1 -0.005067798 -0.010223310 0.005653415 14 1 0.000319127 0.003724270 0.002443419 15 1 -0.002952946 -0.000821944 -0.000864446 16 1 -0.004037504 -0.000461509 0.002222429 ------------------------------------------------------------------- Cartesian Forces: Max 0.028696596 RMS 0.007469600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021182128 RMS 0.003884158 Search for a local minimum. Step number 6 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.69D-03 DEPred=-4.17D-03 R= 6.45D-01 TightC=F SS= 1.41D+00 RLast= 9.78D-01 DXNew= 2.4000D+00 2.9332D+00 Trust test= 6.45D-01 RLast= 9.78D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00328 0.01089 0.01446 0.01649 Eigenvalues --- 0.01686 0.01740 0.01764 0.01765 0.01778 Eigenvalues --- 0.03074 0.03891 0.06186 0.08088 0.12496 Eigenvalues --- 0.13764 0.15957 0.16001 0.16057 0.17351 Eigenvalues --- 0.17898 0.22317 0.22603 0.23973 0.25247 Eigenvalues --- 0.26634 0.28739 0.29887 0.34810 0.34820 Eigenvalues --- 0.34823 0.34922 0.35056 0.37480 0.38702 Eigenvalues --- 0.39050 0.40213 0.41657 0.42871 0.47353 Eigenvalues --- 0.54495 1.25827 RFO step: Lambda=-1.56799349D-03 EMin= 2.11233129D-03 Quartic linear search produced a step of -0.00271. Iteration 1 RMS(Cart)= 0.03356519 RMS(Int)= 0.00156715 Iteration 2 RMS(Cart)= 0.00169328 RMS(Int)= 0.00003511 Iteration 3 RMS(Cart)= 0.00000472 RMS(Int)= 0.00003488 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85983 0.00339 0.00003 0.00870 0.00873 2.86856 R2 2.74108 0.00129 0.00009 -0.00036 -0.00027 2.74081 R3 2.08222 -0.00166 -0.00001 -0.00022 -0.00023 2.08198 R4 2.08969 -0.00300 -0.00002 -0.00287 -0.00289 2.08680 R5 2.74064 -0.00503 -0.00004 -0.00335 -0.00339 2.73725 R6 2.55523 0.00075 -0.00001 0.00289 0.00289 2.55812 R7 2.54353 0.00969 0.00004 0.00504 0.00508 2.54861 R8 2.05693 0.00047 -0.00000 0.00037 0.00037 2.05730 R9 2.76804 -0.00580 -0.00006 -0.00315 -0.00322 2.76482 R10 2.05033 -0.00020 -0.00001 -0.00016 -0.00016 2.05017 R11 2.66632 0.00253 -0.00004 0.00421 0.00417 2.67050 R12 2.25521 0.02118 0.00006 0.00632 0.00639 2.26160 R13 2.53330 0.00886 0.00005 0.00329 0.00335 2.53665 R14 2.04927 0.00080 0.00000 -0.00087 -0.00087 2.04841 R15 1.89356 0.01237 0.00006 0.00679 0.00685 1.90041 R16 1.91172 0.00282 0.00001 0.00064 0.00066 1.91238 A1 2.04583 0.00238 0.00004 0.01429 0.01432 2.06015 A2 1.89522 0.00049 -0.00006 0.00739 0.00732 1.90254 A3 1.89301 -0.00077 -0.00006 -0.00451 -0.00452 1.88849 A4 1.89463 -0.00258 0.00004 -0.00748 -0.00754 1.88709 A5 1.91336 -0.00148 -0.00004 -0.01190 -0.01194 1.90143 A6 1.80672 0.00197 0.00008 0.00087 0.00091 1.80762 A7 2.10677 -0.00046 -0.00011 0.00640 0.00626 2.11303 A8 2.17062 -0.00374 0.00006 -0.00749 -0.00746 2.16317 A9 2.00564 0.00420 0.00005 0.00130 0.00133 2.00697 A10 2.12763 -0.00065 -0.00002 0.00113 0.00109 2.12873 A11 2.05979 0.00109 0.00003 0.00050 0.00052 2.06031 A12 2.09576 -0.00044 -0.00001 -0.00160 -0.00161 2.09415 A13 2.12838 -0.00169 -0.00003 -0.00150 -0.00154 2.12684 A14 2.15468 -0.00130 -0.00004 -0.00076 -0.00079 2.15389 A15 2.00011 0.00299 0.00007 0.00227 0.00234 2.00246 A16 1.97466 0.00383 0.00006 0.00222 0.00226 1.97692 A17 2.24999 -0.00392 -0.00006 -0.00093 -0.00100 2.24900 A18 2.05853 0.00009 -0.00000 -0.00129 -0.00130 2.05723 A19 2.15248 -0.00230 -0.00003 -0.00175 -0.00176 2.15072 A20 2.17747 -0.00338 -0.00004 -0.00123 -0.00134 2.17613 A21 2.20201 -0.00386 -0.00001 -0.00688 -0.00698 2.19503 A22 1.90347 0.00725 0.00005 0.00859 0.00855 1.91202 A23 1.97076 -0.00201 -0.00000 -0.00664 -0.00668 1.96408 A24 1.98146 -0.00433 -0.00014 -0.00577 -0.00594 1.97552 A25 1.87921 0.00300 -0.00005 -0.00214 -0.00225 1.87696 D1 2.89684 0.00009 0.00031 0.02653 0.02681 2.92365 D2 -0.26421 0.00025 0.00037 0.04031 0.04063 -0.22358 D3 -1.23261 -0.00120 0.00035 0.03324 0.03364 -1.19897 D4 1.88952 -0.00105 0.00041 0.04702 0.04746 1.93699 D5 0.71963 0.00095 0.00038 0.03567 0.03605 0.75568 D6 -2.44143 0.00111 0.00044 0.04945 0.04987 -2.39155 D7 -0.66798 -0.00033 0.00110 -0.11335 -0.11226 -0.78023 D8 1.47744 -0.00129 0.00093 -0.12601 -0.12506 1.35238 D9 -2.82202 -0.00059 0.00112 -0.12762 -0.12648 -2.94850 D10 -0.67660 -0.00156 0.00095 -0.14029 -0.13928 -0.81588 D11 1.49899 -0.00080 0.00102 -0.11866 -0.11769 1.38130 D12 -2.63877 -0.00177 0.00085 -0.13133 -0.13050 -2.76927 D13 3.12981 -0.00008 0.00003 -0.00101 -0.00095 3.12886 D14 -0.01622 0.00002 0.00004 0.00549 0.00556 -0.01066 D15 0.00593 -0.00014 -0.00002 -0.01345 -0.01350 -0.00757 D16 -3.14011 -0.00005 -0.00001 -0.00696 -0.00699 3.13609 D17 -3.13889 0.00006 -0.00002 0.00214 0.00217 -3.13671 D18 -0.02308 0.00081 0.00002 0.02896 0.02897 0.00589 D19 -0.01574 0.00017 0.00004 0.01526 0.01529 -0.00045 D20 3.10007 0.00092 0.00007 0.04208 0.04209 -3.14103 D21 0.00458 0.00002 0.00000 0.00228 0.00230 0.00688 D22 3.14039 0.00008 0.00001 0.00558 0.00560 -3.13720 D23 -3.13248 -0.00008 -0.00001 -0.00435 -0.00434 -3.13682 D24 0.00333 -0.00003 0.00000 -0.00105 -0.00104 0.00228 D25 -0.00601 0.00013 0.00001 0.00755 0.00758 0.00157 D26 3.13529 -0.00006 0.00001 -0.00122 -0.00121 3.13408 D27 3.14089 0.00009 0.00000 0.00453 0.00455 -3.13774 D28 -0.00099 -0.00010 0.00000 -0.00424 -0.00424 -0.00523 D29 -0.00321 -0.00013 0.00000 -0.00635 -0.00638 -0.00959 D30 3.13865 0.00004 -0.00000 0.00137 0.00136 3.14001 D31 0.01499 -0.00005 -0.00003 -0.00557 -0.00556 0.00943 D32 -3.10458 -0.00057 -0.00006 -0.02830 -0.02846 -3.13303 Item Value Threshold Converged? Maximum Force 0.021182 0.000450 NO RMS Force 0.003884 0.000300 NO Maximum Displacement 0.161323 0.001800 NO RMS Displacement 0.033416 0.001200 NO Predicted change in Energy=-8.687063D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050113 0.113898 0.021763 2 6 0 -0.036447 0.080140 1.539301 3 6 0 1.202637 -0.079593 2.272299 4 6 0 1.237532 -0.097558 3.620392 5 6 0 0.023533 0.034866 4.426165 6 8 0 -1.148912 0.176756 3.650099 7 6 0 -1.144374 0.199157 2.307955 8 1 0 -2.157533 0.325337 1.943839 9 8 0 -0.091370 0.028837 5.617406 10 1 0 2.152034 -0.211759 4.192807 11 1 0 2.124396 -0.185103 1.702695 12 7 0 -1.329685 -0.001660 -0.651235 13 1 0 -1.906537 -0.726852 -0.260491 14 1 0 -1.866461 0.856115 -0.636724 15 1 0 0.434720 1.041990 -0.320886 16 1 0 0.621982 -0.680919 -0.347025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517975 0.000000 3 C 2.582969 1.448492 0.000000 4 C 3.827908 2.446537 1.348665 0.000000 5 C 4.405727 2.887842 2.458156 1.463079 0.000000 6 O 3.791587 2.387966 2.737486 2.402343 1.413166 7 C 2.536011 1.353697 2.363775 2.735692 2.424420 8 H 2.860123 2.173196 3.400382 3.810006 3.317132 9 O 5.596442 4.078798 3.588308 2.402087 1.196785 10 H 4.727908 3.451920 2.146434 1.084903 2.155411 11 H 2.764675 2.183185 1.088679 2.114652 3.446637 12 N 1.450374 2.545113 3.868562 4.984636 5.254762 13 H 2.057386 2.718037 4.062133 5.034127 5.125439 14 H 2.069689 2.947231 4.330972 5.354186 5.466203 15 H 1.101737 2.146496 2.927840 4.180520 4.870099 16 H 1.104287 2.137982 2.749475 4.057045 4.863521 6 7 8 9 10 6 O 0.000000 7 C 1.342339 0.000000 8 H 1.987641 1.083971 0.000000 9 O 2.238431 3.477110 4.225168 0.000000 10 H 3.367748 3.819402 4.890675 2.668376 0.000000 11 H 3.825947 3.346469 4.318984 4.503371 2.490408 12 N 4.308826 2.971779 2.743477 6.389852 5.969192 13 H 4.084509 2.834660 2.455437 6.198029 6.047246 14 H 4.399234 3.102280 2.650614 6.553586 6.372835 15 H 4.361793 3.180363 3.516012 6.047029 4.989437 16 H 4.455185 3.308091 3.739828 6.048725 4.813653 11 12 13 14 15 11 H 0.000000 12 N 4.183935 0.000000 13 H 4.516195 1.005656 0.000000 14 H 4.741725 1.011986 1.627558 0.000000 15 H 2.907859 2.076405 2.934950 2.330179 0.000000 16 H 2.589293 2.088765 2.530416 2.939174 1.733252 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357336 0.550181 0.081614 2 6 0 -0.860120 0.303017 0.042850 3 6 0 0.078205 1.405058 -0.013530 4 6 0 1.412061 1.206799 -0.034045 5 6 0 1.993771 -0.135435 -0.009116 6 8 0 1.024771 -1.163104 0.035355 7 6 0 -0.296438 -0.927563 0.063631 8 1 0 -0.831970 -1.869126 0.104343 9 8 0 3.147066 -0.454453 -0.029879 10 1 0 2.135500 2.014389 -0.072110 11 1 0 -0.321860 2.417279 -0.037578 12 7 0 -3.240630 -0.578653 -0.139995 13 1 0 -2.947999 -1.150959 -0.913414 14 1 0 -3.328592 -1.180586 0.668741 15 1 0 -2.620732 1.006643 1.049131 16 1 0 -2.595495 1.341044 -0.651369 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6652559 0.9867472 0.8232899 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.3637398840 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 8.99D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-5066/610478/Gau-32062.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000001 -0.000426 0.000457 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Keep R1 ints in memory in canonical form, NReq=64134385. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -438.021689416 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006384473 0.000309083 -0.001243613 2 6 0.003400522 -0.000270656 0.008553681 3 6 -0.003031393 0.001168279 -0.012626465 4 6 -0.003230940 0.000455632 0.015352306 5 6 0.004160940 -0.000822954 -0.022913391 6 8 0.000429182 -0.000076734 0.007823174 7 6 -0.004026194 0.000704959 -0.004700175 8 1 0.000490051 -0.000037631 -0.004408713 9 8 0.000132211 0.000052400 0.015269198 10 1 0.000827418 -0.000273392 -0.001823582 11 1 0.000702831 -0.000199046 0.000470813 12 7 0.003591558 0.004464381 -0.008004340 13 1 -0.003706549 -0.008380657 0.003808533 14 1 -0.000096573 0.003733993 0.002475864 15 1 -0.002665723 -0.000485621 0.000287576 16 1 -0.003361815 -0.000342037 0.001679134 ------------------------------------------------------------------- Cartesian Forces: Max 0.022913391 RMS 0.005918796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015185558 RMS 0.003005628 Search for a local minimum. Step number 7 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.32D-03 DEPred=-8.69D-04 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 3.31D-01 DXNew= 4.0363D+00 9.9171D-01 Trust test= 1.52D+00 RLast= 3.31D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00163 0.00344 0.01101 0.01444 0.01633 Eigenvalues --- 0.01704 0.01745 0.01763 0.01765 0.02020 Eigenvalues --- 0.02973 0.03890 0.06129 0.08143 0.12439 Eigenvalues --- 0.13976 0.15738 0.15997 0.16064 0.16207 Eigenvalues --- 0.17598 0.22219 0.22369 0.23781 0.24271 Eigenvalues --- 0.25272 0.28859 0.29827 0.34549 0.34811 Eigenvalues --- 0.34821 0.34856 0.34995 0.37809 0.37875 Eigenvalues --- 0.38745 0.40282 0.40543 0.41680 0.45494 Eigenvalues --- 0.49644 0.78736 RFO step: Lambda=-1.55646838D-03 EMin= 1.63328397D-03 Quartic linear search produced a step of 1.63122. Iteration 1 RMS(Cart)= 0.06667662 RMS(Int)= 0.01023933 Iteration 2 RMS(Cart)= 0.00958934 RMS(Int)= 0.00037450 Iteration 3 RMS(Cart)= 0.00019933 RMS(Int)= 0.00031139 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00031139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86856 0.00098 0.01424 -0.00157 0.01267 2.88123 R2 2.74081 0.00100 -0.00044 0.00802 0.00758 2.74838 R3 2.08198 -0.00167 -0.00038 -0.00433 -0.00471 2.07727 R4 2.08680 -0.00236 -0.00472 -0.00584 -0.01056 2.07624 R5 2.73725 -0.00479 -0.00553 -0.01334 -0.01891 2.71834 R6 2.55812 -0.00059 0.00471 -0.00028 0.00442 2.56254 R7 2.54861 0.00713 0.00828 0.00952 0.01777 2.56638 R8 2.05730 0.00037 0.00060 0.00046 0.00107 2.05837 R9 2.76482 -0.00538 -0.00525 -0.01483 -0.02008 2.74474 R10 2.05017 -0.00024 -0.00026 -0.00096 -0.00122 2.04895 R11 2.67050 0.00108 0.00681 -0.00203 0.00481 2.67531 R12 2.26160 0.01519 0.01042 0.01043 0.02086 2.28245 R13 2.53665 0.00657 0.00547 0.00838 0.01388 2.55053 R14 2.04841 0.00102 -0.00141 0.00163 0.00022 2.04863 R15 1.90041 0.00965 0.01117 0.01329 0.02446 1.92488 R16 1.91238 0.00325 0.00107 0.01156 0.01263 1.92501 A1 2.06015 0.00000 0.02336 -0.01192 0.01147 2.07161 A2 1.90254 0.00019 0.01193 -0.00950 0.00243 1.90497 A3 1.88849 0.00025 -0.00737 0.01005 0.00279 1.89128 A4 1.88709 -0.00116 -0.01230 -0.00272 -0.01521 1.87188 A5 1.90143 -0.00068 -0.01947 -0.00605 -0.02553 1.87590 A6 1.80762 0.00164 0.00148 0.02519 0.02644 1.83406 A7 2.11303 -0.00145 0.01021 -0.00699 0.00319 2.11622 A8 2.16317 -0.00273 -0.01216 -0.00961 -0.02180 2.14137 A9 2.00697 0.00419 0.00217 0.01650 0.01861 2.02558 A10 2.12873 -0.00121 0.00178 -0.00841 -0.00671 2.12202 A11 2.06031 0.00141 0.00086 0.01037 0.01122 2.07153 A12 2.09415 -0.00020 -0.00263 -0.00192 -0.00455 2.08960 A13 2.12684 -0.00141 -0.00251 -0.00471 -0.00725 2.11959 A14 2.15389 -0.00134 -0.00129 -0.01045 -0.01173 2.14215 A15 2.00246 0.00275 0.00382 0.01514 0.01896 2.02142 A16 1.97692 0.00360 0.00369 0.01670 0.02024 1.99716 A17 2.24900 -0.00358 -0.00162 -0.01411 -0.01597 2.23303 A18 2.05723 -0.00003 -0.00212 -0.00221 -0.00457 2.05266 A19 2.15072 -0.00227 -0.00287 -0.01135 -0.01410 2.13662 A20 2.17613 -0.00290 -0.00218 -0.00847 -0.01075 2.16538 A21 2.19503 -0.00297 -0.01139 -0.01226 -0.02380 2.17123 A22 1.91202 0.00587 0.01395 0.02076 0.03455 1.94657 A23 1.96408 -0.00167 -0.01090 -0.01541 -0.02725 1.93683 A24 1.97552 -0.00404 -0.00969 -0.02834 -0.03897 1.93655 A25 1.87696 0.00254 -0.00367 -0.00707 -0.01257 1.86439 D1 2.92365 0.00035 0.04373 0.06357 0.10723 3.03088 D2 -0.22358 0.00027 0.06628 0.04141 0.10761 -0.11597 D3 -1.19897 -0.00107 0.05488 0.04238 0.09732 -1.10165 D4 1.93699 -0.00115 0.07742 0.02022 0.09770 2.03468 D5 0.75568 0.00106 0.05881 0.07216 0.13099 0.88667 D6 -2.39155 0.00099 0.08135 0.05001 0.13137 -2.26018 D7 -0.78023 -0.00048 -0.18311 0.00664 -0.17696 -0.95720 D8 1.35238 -0.00146 -0.20401 -0.03611 -0.23963 1.11275 D9 -2.94850 0.00027 -0.20631 0.03098 -0.17568 -3.12417 D10 -0.81588 -0.00071 -0.22720 -0.01176 -0.23834 -1.05422 D11 1.38130 -0.00073 -0.19198 0.00595 -0.18665 1.19465 D12 -2.76927 -0.00171 -0.21288 -0.03679 -0.24931 -3.01859 D13 3.12886 0.00005 -0.00155 0.00628 0.00482 3.13368 D14 -0.01066 -0.00008 0.00907 -0.01496 -0.00587 -0.01654 D15 -0.00757 0.00014 -0.02202 0.02663 0.00458 -0.00299 D16 3.13609 0.00001 -0.01140 0.00539 -0.00611 3.12998 D17 -3.13671 -0.00002 0.00354 0.00172 0.00539 -3.13132 D18 0.00589 0.00005 0.04725 -0.03835 0.00887 0.01476 D19 -0.00045 -0.00010 0.02494 -0.01928 0.00571 0.00526 D20 -3.14103 -0.00004 0.06865 -0.05936 0.00919 -3.13184 D21 0.00688 -0.00005 0.00375 -0.00798 -0.00427 0.00261 D22 -3.13720 -0.00011 0.00913 -0.01782 -0.00872 3.13727 D23 -3.13682 0.00009 -0.00709 0.01367 0.00654 -3.13028 D24 0.00228 0.00002 -0.00170 0.00384 0.00210 0.00438 D25 0.00157 -0.00007 0.01236 -0.01778 -0.00547 -0.00390 D26 3.13408 0.00021 -0.00198 0.03416 0.03206 -3.11705 D27 -3.13774 -0.00001 0.00743 -0.00871 -0.00128 -3.13902 D28 -0.00523 0.00027 -0.00691 0.04323 0.03625 0.03102 D29 -0.00959 0.00012 -0.01041 0.02600 0.01564 0.00605 D30 3.14001 -0.00010 0.00222 -0.01968 -0.01767 3.12233 D31 0.00943 -0.00004 -0.00907 -0.00768 -0.01664 -0.00721 D32 -3.13303 -0.00010 -0.04642 0.02681 -0.01975 3.13040 Item Value Threshold Converged? Maximum Force 0.015186 0.000450 NO RMS Force 0.003006 0.000300 NO Maximum Displacement 0.362239 0.001800 NO RMS Displacement 0.069433 0.001200 NO Predicted change in Energy=-1.889094D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047257 0.091859 0.020010 2 6 0 -0.025715 0.066784 1.544333 3 6 0 1.209347 -0.057407 2.271271 4 6 0 1.237228 -0.071340 3.628983 5 6 0 0.019211 0.035441 4.412978 6 8 0 -1.163257 0.156931 3.644047 7 6 0 -1.151156 0.164575 2.294439 8 1 0 -2.152181 0.254479 1.888098 9 8 0 -0.090245 0.059058 5.615598 10 1 0 2.156583 -0.167960 4.195604 11 1 0 2.138852 -0.149958 1.710999 12 7 0 -1.332528 0.078387 -0.660523 13 1 0 -1.895771 -0.715403 -0.360184 14 1 0 -1.867692 0.917944 -0.445036 15 1 0 0.499661 0.977328 -0.333773 16 1 0 0.530322 -0.767066 -0.348481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524682 0.000000 3 C 2.582539 1.438485 0.000000 4 C 3.834217 2.441284 1.358070 0.000000 5 C 4.393834 2.869168 2.451929 1.452452 0.000000 6 O 3.792537 2.389754 2.749491 2.411361 1.415714 7 C 2.529211 1.356038 2.371030 2.746096 2.423767 8 H 2.819026 2.162236 3.397641 3.824256 3.337356 9 O 5.595849 4.071783 3.589850 2.392870 1.207821 10 H 4.728637 3.441913 2.147682 1.084255 2.158004 11 H 2.774345 2.181766 1.089243 2.120794 3.439178 12 N 1.454382 2.563062 3.882651 5.002591 5.250662 13 H 2.052614 2.781387 4.123017 5.113116 5.197499 14 H 2.052479 2.841644 4.218744 5.216976 5.285784 15 H 1.099243 2.152299 2.891467 4.164990 4.863088 16 H 1.098697 2.141782 2.797819 4.099264 4.855589 6 7 8 9 10 6 O 0.000000 7 C 1.349684 0.000000 8 H 2.017633 1.084088 0.000000 9 O 2.246763 3.488089 4.264273 0.000000 10 H 3.380992 3.829641 4.905964 2.667612 0.000000 11 H 3.838590 3.356111 4.313687 4.500939 2.484734 12 N 4.308613 2.961777 2.682966 6.397916 5.984693 13 H 4.163101 2.894103 2.461948 6.290444 6.121803 14 H 4.218527 2.930138 2.442260 6.374032 6.237750 15 H 4.388780 3.208311 3.534329 6.048654 4.957049 16 H 4.434214 3.268080 3.638910 6.052918 4.863370 11 12 13 14 15 11 H 0.000000 12 N 4.210312 0.000000 13 H 4.570307 1.018601 0.000000 14 H 4.673467 1.018671 1.635790 0.000000 15 H 2.852860 2.066827 2.933279 2.370710 0.000000 16 H 2.685079 2.069389 2.426671 2.932414 1.744726 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.354696 0.558871 0.049675 2 6 0 -0.849767 0.315840 0.021767 3 6 0 0.082608 1.410889 -0.006211 4 6 0 1.424469 1.202294 -0.022004 5 6 0 1.982972 -0.138465 -0.014610 6 8 0 1.018445 -1.174350 0.014977 7 6 0 -0.308400 -0.927433 0.027649 8 1 0 -0.883942 -1.846057 0.039052 9 8 0 3.147779 -0.457731 -0.003401 10 1 0 2.143668 2.013303 -0.047068 11 1 0 -0.306048 2.428295 -0.022997 12 7 0 -3.248631 -0.582731 -0.063702 13 1 0 -3.042435 -1.125534 -0.900598 14 1 0 -3.138863 -1.211668 0.730074 15 1 0 -2.617357 1.087769 0.976827 16 1 0 -2.607514 1.257675 -0.759578 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6461766 0.9878452 0.8226388 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.9424521671 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 9.11D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-5066/610478/Gau-32062.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 0.001617 -0.000824 0.001010 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Keep R1 ints in memory in canonical form, NReq=64134385. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -438.023382401 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003912843 -0.001089898 -0.000455212 2 6 -0.004479078 0.001008539 0.001220277 3 6 0.001175838 -0.000459310 -0.000984084 4 6 -0.001109609 -0.001232657 0.000268198 5 6 -0.001209075 0.004222852 -0.000145962 6 8 0.001444470 -0.001302220 0.000458964 7 6 0.002382443 -0.000447481 -0.000488969 8 1 -0.000299998 0.000262138 0.000017356 9 8 0.000227410 -0.001649661 -0.001410899 10 1 -0.000022264 0.000042287 -0.000367397 11 1 -0.000044035 0.000506777 0.000213255 12 7 -0.002897788 0.001132891 0.000952483 13 1 0.000408851 -0.000355389 -0.000394647 14 1 0.000219691 -0.000214328 -0.000144028 15 1 0.000063644 -0.000086871 0.000870403 16 1 0.000226656 -0.000337667 0.000390260 ------------------------------------------------------------------- Cartesian Forces: Max 0.004479078 RMS 0.001382069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002264224 RMS 0.000725527 Search for a local minimum. Step number 8 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -1.69D-03 DEPred=-1.89D-03 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 6.04D-01 DXNew= 4.0363D+00 1.8133D+00 Trust test= 8.96D-01 RLast= 6.04D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00182 0.00347 0.01111 0.01452 0.01695 Eigenvalues --- 0.01727 0.01737 0.01764 0.01785 0.02027 Eigenvalues --- 0.03392 0.03932 0.06062 0.08328 0.12481 Eigenvalues --- 0.13945 0.15420 0.15999 0.16054 0.16241 Eigenvalues --- 0.17620 0.21872 0.22404 0.23534 0.24462 Eigenvalues --- 0.25265 0.28945 0.29911 0.34583 0.34814 Eigenvalues --- 0.34821 0.34845 0.35002 0.37564 0.37863 Eigenvalues --- 0.38769 0.40155 0.40477 0.41670 0.44603 Eigenvalues --- 0.50176 0.79415 RFO step: Lambda=-4.97648180D-04 EMin= 1.81517006D-03 Quartic linear search produced a step of 0.00501. Iteration 1 RMS(Cart)= 0.03037317 RMS(Int)= 0.00069291 Iteration 2 RMS(Cart)= 0.00080920 RMS(Int)= 0.00025011 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00025010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88123 -0.00126 0.00006 -0.00185 -0.00178 2.87945 R2 2.74838 0.00181 0.00004 0.00819 0.00822 2.75661 R3 2.07727 -0.00032 -0.00002 -0.00117 -0.00120 2.07607 R4 2.07624 0.00025 -0.00005 -0.00036 -0.00042 2.07582 R5 2.71834 -0.00028 -0.00009 -0.00214 -0.00234 2.71600 R6 2.56254 -0.00226 0.00002 -0.00458 -0.00467 2.55787 R7 2.56638 -0.00065 0.00009 -0.00009 0.00001 2.56639 R8 2.05837 -0.00019 0.00001 -0.00049 -0.00049 2.05788 R9 2.74474 -0.00063 -0.00010 -0.00358 -0.00356 2.74117 R10 2.04895 -0.00021 -0.00001 -0.00079 -0.00080 2.04815 R11 2.67531 -0.00192 0.00002 -0.00479 -0.00466 2.67065 R12 2.28245 -0.00146 0.00010 -0.00044 -0.00033 2.28212 R13 2.55053 -0.00056 0.00007 -0.00049 -0.00043 2.55011 R14 2.04863 0.00029 0.00000 0.00056 0.00056 2.04919 R15 1.92488 -0.00007 0.00012 0.00153 0.00165 1.92652 R16 1.92501 -0.00032 0.00006 0.00031 0.00037 1.92538 A1 2.07161 -0.00199 0.00006 -0.00463 -0.00459 2.06702 A2 1.90497 -0.00027 0.00001 -0.00881 -0.00881 1.89615 A3 1.89128 0.00040 0.00001 0.00136 0.00139 1.89267 A4 1.87188 0.00105 -0.00008 0.00275 0.00263 1.87451 A5 1.87590 0.00102 -0.00013 0.00471 0.00458 1.88048 A6 1.83406 -0.00000 0.00013 0.00617 0.00629 1.84036 A7 2.11622 -0.00202 0.00002 -0.01006 -0.00997 2.10625 A8 2.14137 0.00142 -0.00011 0.00655 0.00652 2.14789 A9 2.02558 0.00060 0.00009 0.00353 0.00346 2.02904 A10 2.12202 -0.00083 -0.00003 -0.00354 -0.00361 2.11841 A11 2.07153 0.00055 0.00006 0.00345 0.00351 2.07505 A12 2.08960 0.00028 -0.00002 0.00013 0.00012 2.08972 A13 2.11959 0.00009 -0.00004 -0.00002 0.00014 2.11973 A14 2.14215 -0.00035 -0.00006 -0.00338 -0.00355 2.13861 A15 2.02142 0.00026 0.00009 0.00344 0.00343 2.02485 A16 1.99716 0.00015 0.00010 0.00277 0.00200 1.99917 A17 2.23303 -0.00033 -0.00008 -0.00186 -0.00326 2.22977 A18 2.05266 0.00021 -0.00002 0.00124 -0.00012 2.05254 A19 2.13662 -0.00001 -0.00007 -0.00171 -0.00153 2.13509 A20 2.16538 0.00000 -0.00005 -0.00087 -0.00098 2.16440 A21 2.17123 0.00014 -0.00012 0.00014 0.00005 2.17128 A22 1.94657 -0.00014 0.00017 0.00073 0.00093 1.94750 A23 1.93683 -0.00017 -0.00014 -0.00016 -0.00030 1.93653 A24 1.93655 0.00012 -0.00020 -0.00141 -0.00161 1.93494 A25 1.86439 0.00027 -0.00006 0.00234 0.00227 1.86666 D1 3.03088 0.00028 0.00054 0.05563 0.05616 3.08704 D2 -0.11597 0.00036 0.00054 0.06307 0.06358 -0.05239 D3 -1.10165 -0.00004 0.00049 0.04806 0.04858 -1.05307 D4 2.03468 0.00003 0.00049 0.05550 0.05600 2.09068 D5 0.88667 0.00003 0.00066 0.05149 0.05216 0.93883 D6 -2.26018 0.00010 0.00066 0.05893 0.05958 -2.20061 D7 -0.95720 -0.00062 -0.00089 -0.07364 -0.07452 -1.03172 D8 1.11275 -0.00031 -0.00120 -0.07171 -0.07291 1.03984 D9 -3.12417 0.00032 -0.00088 -0.06056 -0.06143 3.09758 D10 -1.05422 0.00062 -0.00119 -0.05864 -0.05982 -1.11405 D11 1.19465 -0.00065 -0.00093 -0.07114 -0.07209 1.12256 D12 -3.01859 -0.00034 -0.00125 -0.06922 -0.07048 -3.08907 D13 3.13368 0.00005 0.00002 0.00340 0.00339 3.13706 D14 -0.01654 0.00013 -0.00003 0.00755 0.00752 -0.00902 D15 -0.00299 -0.00003 0.00002 -0.00358 -0.00356 -0.00655 D16 3.12998 0.00005 -0.00003 0.00057 0.00057 3.13056 D17 -3.13132 -0.00003 0.00003 -0.00247 -0.00250 -3.13382 D18 0.01476 -0.00007 0.00004 -0.00424 -0.00422 0.01054 D19 0.00526 0.00004 0.00003 0.00457 0.00458 0.00984 D20 -3.13184 -0.00000 0.00005 0.00280 0.00286 -3.12898 D21 0.00261 -0.00034 -0.00002 -0.01906 -0.01905 -0.01644 D22 3.13727 -0.00021 -0.00004 -0.01210 -0.01209 3.12517 D23 -3.13028 -0.00042 0.00003 -0.02327 -0.02323 3.12968 D24 0.00438 -0.00029 0.00001 -0.01630 -0.01628 -0.01189 D25 -0.00390 0.00065 -0.00003 0.03831 0.03830 0.03440 D26 -3.11705 -0.00102 0.00016 -0.05519 -0.05493 3.11121 D27 -3.13902 0.00053 -0.00001 0.03182 0.03181 -3.10721 D28 0.03102 -0.00114 0.00018 -0.06168 -0.06143 -0.03041 D29 0.00605 -0.00065 0.00008 -0.03787 -0.03779 -0.03174 D30 3.12233 0.00083 -0.00009 0.04528 0.04531 -3.11554 D31 -0.00721 0.00033 -0.00008 0.01788 0.01779 0.01058 D32 3.13040 0.00037 -0.00010 0.01944 0.01932 -3.13347 Item Value Threshold Converged? Maximum Force 0.002264 0.000450 NO RMS Force 0.000726 0.000300 NO Maximum Displacement 0.089265 0.001800 NO RMS Displacement 0.030435 0.001200 NO Predicted change in Energy=-2.647816D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043777 0.074088 0.022450 2 6 0 -0.030629 0.061012 1.546076 3 6 0 1.207711 -0.044816 2.267868 4 6 0 1.236313 -0.052564 3.625619 5 6 0 0.021185 0.065795 4.408945 6 8 0 -1.164971 0.142409 3.644459 7 6 0 -1.155075 0.143576 2.295038 8 1 0 -2.157874 0.216238 1.888837 9 8 0 -0.088589 0.043254 5.611379 10 1 0 2.157636 -0.146457 4.188685 11 1 0 2.138134 -0.124263 1.707611 12 7 0 -1.332073 0.113474 -0.660666 13 1 0 -1.904313 -0.691031 -0.406427 14 1 0 -1.856877 0.946285 -0.397799 15 1 0 0.539589 0.937196 -0.326369 16 1 0 0.499015 -0.810545 -0.337345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523739 0.000000 3 C 2.573376 1.437244 0.000000 4 C 3.825899 2.437733 1.358074 0.000000 5 C 4.386984 2.863342 2.450365 1.450567 0.000000 6 O 3.792189 2.386749 2.749486 2.409260 1.413250 7 C 2.530706 1.353566 2.370440 2.743657 2.420380 8 H 2.823653 2.160267 3.396907 3.822194 3.334947 9 O 5.589194 4.065755 3.587090 2.389098 1.207645 10 H 4.717243 3.437286 2.145280 1.083834 2.158237 11 H 2.764028 2.182649 1.088985 2.120655 3.437267 12 N 1.458734 2.562463 3.879674 4.999641 5.247336 13 H 2.056924 2.808652 4.153811 5.150589 5.241005 14 H 2.055399 2.810256 4.180880 5.172370 5.235185 15 H 1.098611 2.144504 2.853209 4.133190 4.842652 16 H 1.098476 2.141823 2.806373 4.101613 4.850110 6 7 8 9 10 6 O 0.000000 7 C 1.349457 0.000000 8 H 2.018295 1.084382 0.000000 9 O 2.244372 3.485050 4.262532 0.000000 10 H 3.379252 3.826757 4.903517 2.665628 0.000000 11 H 3.838359 3.355896 4.313291 4.497306 2.481250 12 N 4.308464 2.961152 2.681879 6.394508 5.980120 13 H 4.201301 2.925037 2.481062 6.328508 6.157195 14 H 4.179091 2.896246 2.419147 6.328706 6.192433 15 H 4.393710 3.220791 3.564158 6.037432 4.917122 16 H 4.419472 3.252046 3.615140 6.038342 4.865900 11 12 13 14 15 11 H 0.000000 12 N 4.208039 0.000000 13 H 4.596930 1.019473 0.000000 14 H 4.641006 1.018868 1.638027 0.000000 15 H 2.796268 2.072050 2.937719 2.397547 0.000000 16 H 2.709159 2.076350 2.407290 2.939444 1.748245 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.350483 0.564182 0.025055 2 6 0 -0.847861 0.311745 0.011516 3 6 0 0.080010 1.409231 -0.004331 4 6 0 1.421942 1.200576 -0.011269 5 6 0 1.979923 -0.138074 0.017329 6 8 0 1.019461 -1.174750 0.007890 7 6 0 -0.307478 -0.929274 0.011068 8 1 0 -0.883150 -1.848233 0.010729 9 8 0 3.144973 -0.454398 -0.014314 10 1 0 2.138107 2.013643 -0.038202 11 1 0 -0.308441 2.426520 -0.015116 12 7 0 -3.248197 -0.584333 -0.029046 13 1 0 -3.088149 -1.132737 -0.873417 14 1 0 -3.090731 -1.205608 0.762986 15 1 0 -2.602407 1.135820 0.928775 16 1 0 -2.599635 1.223795 -0.817253 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6500619 0.9898849 0.8239494 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.2192043463 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 9.10D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-5066/610478/Gau-32062.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.001295 -0.000313 -0.000074 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Keep R1 ints in memory in canonical form, NReq=64134385. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -438.023354853 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012976 -0.000018767 -0.000198545 2 6 -0.002100920 0.000326300 -0.000931983 3 6 0.001248044 0.000192608 0.000817356 4 6 0.000707338 0.002354089 -0.001125367 5 6 -0.002298487 -0.008110805 0.000794397 6 8 0.000982136 0.001689118 0.000242900 7 6 0.000426013 0.000475530 -0.000212444 8 1 -0.000127436 -0.000008157 0.000167632 9 8 0.000454487 0.003171784 -0.000241465 10 1 0.000049531 0.000509249 0.000170471 11 1 -0.000161474 -0.000490641 -0.000040730 12 7 -0.000389776 -0.000371756 0.001300947 13 1 0.000753977 0.000617723 -0.000107498 14 1 0.000405472 -0.000266520 -0.000373345 15 1 0.000223045 -0.000034498 0.000041850 16 1 -0.000184926 -0.000035257 -0.000304175 ------------------------------------------------------------------- Cartesian Forces: Max 0.008110805 RMS 0.001482238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002098701 RMS 0.000638493 Search for a local minimum. Step number 9 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= 2.75D-05 DEPred=-2.65D-04 R=-1.04D-01 Trust test=-1.04D-01 RLast= 2.51D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00171 0.00349 0.01113 0.01448 0.01697 Eigenvalues --- 0.01719 0.01749 0.01764 0.01959 0.03356 Eigenvalues --- 0.03960 0.05136 0.06060 0.08187 0.12455 Eigenvalues --- 0.13895 0.15461 0.15985 0.16072 0.16181 Eigenvalues --- 0.17600 0.21569 0.22298 0.22405 0.24024 Eigenvalues --- 0.25187 0.28809 0.29966 0.34550 0.34806 Eigenvalues --- 0.34822 0.34840 0.34974 0.37638 0.37851 Eigenvalues --- 0.38622 0.40262 0.40459 0.41637 0.44144 Eigenvalues --- 0.49673 0.78909 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-4.41924264D-04. DidBck=T Rises=T En-DIIS coefs: 0.48690 0.51310 Iteration 1 RMS(Cart)= 0.01496399 RMS(Int)= 0.00017325 Iteration 2 RMS(Cart)= 0.00018858 RMS(Int)= 0.00001541 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87945 -0.00037 0.00091 -0.00233 -0.00141 2.87804 R2 2.75661 -0.00106 -0.00422 0.00401 -0.00021 2.75640 R3 2.07607 0.00008 0.00061 -0.00044 0.00018 2.07625 R4 2.07582 0.00004 0.00021 0.00053 0.00074 2.07656 R5 2.71600 0.00108 0.00120 0.00101 0.00221 2.71820 R6 2.55787 -0.00019 0.00240 -0.00375 -0.00134 2.55653 R7 2.56639 -0.00033 -0.00000 -0.00131 -0.00132 2.56507 R8 2.05788 -0.00008 0.00025 -0.00056 -0.00031 2.05757 R9 2.74117 0.00084 0.00183 -0.00023 0.00159 2.74277 R10 2.04815 0.00009 0.00041 -0.00037 0.00004 2.04819 R11 2.67065 -0.00074 0.00239 -0.00452 -0.00213 2.66853 R12 2.28212 -0.00034 0.00017 -0.00153 -0.00136 2.28076 R13 2.55011 0.00017 0.00022 -0.00080 -0.00057 2.54953 R14 2.04919 0.00005 -0.00029 0.00038 0.00009 2.04928 R15 1.92652 -0.00094 -0.00085 -0.00151 -0.00236 1.92417 R16 1.92538 -0.00052 -0.00019 -0.00159 -0.00178 1.92361 A1 2.06702 -0.00085 0.00236 -0.00590 -0.00354 2.06348 A2 1.89615 0.00020 0.00452 -0.00533 -0.00080 1.89535 A3 1.89267 0.00047 -0.00071 0.00152 0.00081 1.89347 A4 1.87451 0.00039 -0.00135 0.00351 0.00218 1.87669 A5 1.88048 -0.00002 -0.00235 0.00456 0.00221 1.88269 A6 1.84036 -0.00013 -0.00323 0.00265 -0.00057 1.83979 A7 2.10625 -0.00043 0.00511 -0.00804 -0.00292 2.10333 A8 2.14789 0.00063 -0.00335 0.00718 0.00384 2.15174 A9 2.02904 -0.00020 -0.00177 0.00086 -0.00092 2.02812 A10 2.11841 -0.00011 0.00185 -0.00207 -0.00026 2.11816 A11 2.07505 -0.00004 -0.00180 0.00135 -0.00045 2.07460 A12 2.08972 0.00015 -0.00006 0.00076 0.00070 2.09042 A13 2.11973 0.00012 -0.00007 0.00089 0.00079 2.12052 A14 2.13861 0.00009 0.00182 -0.00142 0.00042 2.13903 A15 2.02485 -0.00021 -0.00176 0.00053 -0.00121 2.02364 A16 1.99917 -0.00020 -0.00103 -0.00004 -0.00106 1.99810 A17 2.22977 0.00006 0.00167 -0.00059 0.00111 2.23088 A18 2.05254 0.00033 0.00006 0.00158 0.00166 2.05420 A19 2.13509 0.00040 0.00078 0.00053 0.00132 2.13641 A20 2.16440 0.00005 0.00050 0.00012 0.00063 2.16502 A21 2.17128 0.00018 -0.00003 0.00181 0.00178 2.17306 A22 1.94750 -0.00023 -0.00048 -0.00195 -0.00244 1.94506 A23 1.93653 -0.00042 0.00015 0.00082 0.00096 1.93749 A24 1.93494 0.00011 0.00082 0.00303 0.00385 1.93879 A25 1.86666 0.00024 -0.00117 0.00482 0.00364 1.87031 D1 3.08704 0.00009 -0.02881 0.05107 0.02225 3.10929 D2 -0.05239 -0.00009 -0.03262 0.05092 0.01831 -0.03409 D3 -1.05307 0.00016 -0.02493 0.04682 0.02188 -1.03118 D4 2.09068 -0.00003 -0.02873 0.04667 0.01793 2.10862 D5 0.93883 0.00035 -0.02676 0.04798 0.02121 0.96004 D6 -2.20061 0.00017 -0.03057 0.04783 0.01726 -2.18334 D7 -1.03172 0.00002 0.03824 -0.04197 -0.00373 -1.03546 D8 1.03984 0.00012 0.03741 -0.03346 0.00396 1.04379 D9 3.09758 0.00005 0.03152 -0.03343 -0.00192 3.09566 D10 -1.11405 0.00015 0.03069 -0.02492 0.00577 -1.10827 D11 1.12256 0.00002 0.03699 -0.04036 -0.00337 1.11919 D12 -3.08907 0.00011 0.03616 -0.03185 0.00432 -3.08474 D13 3.13706 -0.00005 -0.00174 -0.00063 -0.00234 3.13472 D14 -0.00902 0.00015 -0.00386 0.01010 0.00625 -0.00277 D15 -0.00655 0.00012 0.00183 -0.00049 0.00134 -0.00520 D16 3.13056 0.00032 -0.00029 0.01025 0.00994 3.14049 D17 -3.13382 -0.00026 0.00128 -0.00762 -0.00631 -3.14013 D18 0.01054 -0.00011 0.00216 -0.00115 0.00104 0.01158 D19 0.00984 -0.00044 -0.00235 -0.00775 -0.01010 -0.00026 D20 -3.12898 -0.00028 -0.00147 -0.00128 -0.00275 -3.13174 D21 -0.01644 0.00095 0.00977 0.01037 0.02013 0.00369 D22 3.12517 0.00082 0.00621 0.01381 0.02000 -3.13802 D23 3.12968 0.00075 0.01192 -0.00045 0.01146 3.14114 D24 -0.01189 0.00062 0.00835 0.00298 0.01133 -0.00057 D25 0.03440 -0.00162 -0.01965 -0.01177 -0.03144 0.00297 D26 3.11121 0.00198 0.02818 0.00638 0.03452 -3.13746 D27 -3.10721 -0.00150 -0.01632 -0.01499 -0.03131 -3.13852 D28 -0.03041 0.00210 0.03152 0.00316 0.03465 0.00425 D29 -0.03174 0.00133 0.01939 0.00391 0.02332 -0.00842 D30 -3.11554 -0.00187 -0.02325 -0.01220 -0.03552 3.13212 D31 0.01058 -0.00034 -0.00913 0.00595 -0.00320 0.00739 D32 -3.13347 -0.00047 -0.00991 0.00021 -0.00970 3.14002 Item Value Threshold Converged? Maximum Force 0.002099 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.056125 0.001800 NO RMS Displacement 0.014973 0.001200 NO Predicted change in Energy=-2.229907D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043134 0.065493 0.022502 2 6 0 -0.033403 0.054088 1.545419 3 6 0 1.207024 -0.043582 2.267104 4 6 0 1.236370 -0.047299 3.624156 5 6 0 0.018893 0.042412 4.409201 6 8 0 -1.165392 0.127584 3.644798 7 6 0 -1.156260 0.134690 2.295694 8 1 0 -2.160683 0.203934 1.892789 9 8 0 -0.087412 0.052919 5.611390 10 1 0 2.159770 -0.116757 4.187402 11 1 0 2.137641 -0.111772 1.706005 12 7 0 -1.331513 0.124841 -0.658777 13 1 0 -1.914897 -0.670631 -0.406443 14 1 0 -1.843364 0.966274 -0.401528 15 1 0 0.554691 0.919184 -0.325302 16 1 0 0.487071 -0.827726 -0.336049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522991 0.000000 3 C 2.571582 1.438412 0.000000 4 C 3.823842 2.437981 1.357374 0.000000 5 C 4.387198 2.864283 2.451046 1.451410 0.000000 6 O 3.792670 2.386251 2.748762 2.408208 1.412125 7 C 2.532042 1.352855 2.370171 2.742738 2.420002 8 H 2.828631 2.160658 3.397474 3.821089 3.333012 9 O 5.589078 4.066330 3.587356 2.389883 1.206926 10 H 4.715124 3.437917 2.144906 1.083854 2.158213 11 H 2.760685 2.183284 1.088820 2.120318 3.438042 12 N 1.458624 2.559018 3.877282 4.996716 5.245454 13 H 2.056543 2.806243 4.157816 5.154101 5.238167 14 H 2.057192 2.810453 4.176874 5.168967 5.240671 15 H 1.098704 2.143325 2.841307 4.122741 4.844721 16 H 1.098870 2.142057 2.812405 4.105330 4.847032 6 7 8 9 10 6 O 0.000000 7 C 1.349154 0.000000 8 H 2.016425 1.084432 0.000000 9 O 2.243903 3.484676 4.260194 0.000000 10 H 3.377991 3.825943 4.902490 2.665775 0.000000 11 H 3.837477 3.355333 4.313948 4.497779 2.481501 12 N 4.306780 2.959680 2.684076 6.392805 5.977698 13 H 4.196601 2.919866 2.472194 6.330683 6.165476 14 H 4.187577 2.904935 2.438390 6.330306 6.185169 15 H 4.398523 3.226825 3.578375 6.033823 4.900403 16 H 4.414792 3.248515 3.611459 6.039668 4.874937 11 12 13 14 15 11 H 0.000000 12 N 4.205141 0.000000 13 H 4.604109 1.018226 0.000000 14 H 4.631660 1.017928 1.638475 0.000000 15 H 2.773952 2.073632 2.938190 2.399728 0.000000 16 H 2.721572 2.078168 2.408128 2.941709 1.748251 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.350359 0.565232 0.015937 2 6 0 -0.849000 0.309665 0.005538 3 6 0 0.078847 1.408761 -0.005196 4 6 0 1.420210 1.200893 -0.006590 5 6 0 1.980042 -0.138195 -0.001898 6 8 0 1.020066 -1.173829 0.000277 7 6 0 -0.306811 -0.929788 0.007739 8 1 0 -0.879320 -1.850779 0.006646 9 8 0 3.145120 -0.453241 0.001400 10 1 0 2.136488 2.014320 -0.011335 11 1 0 -0.310707 2.425504 -0.008392 12 7 0 -3.246298 -0.585388 -0.014894 13 1 0 -3.089601 -1.147842 -0.849087 14 1 0 -3.092562 -1.190850 0.788821 15 1 0 -2.599265 1.154542 0.909195 16 1 0 -2.600004 1.209965 -0.838177 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6518967 0.9903080 0.8242232 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.2974646359 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 9.09D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-5066/610478/Gau-32062.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000816 -0.000011 -0.000151 Ang= 0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Keep R1 ints in memory in canonical form, NReq=64134385. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -438.023566986 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000681832 0.000321415 -0.000040024 2 6 -0.000377298 -0.000065561 -0.000468236 3 6 0.000527678 0.000507083 0.000287520 4 6 0.000443782 -0.000222720 -0.000115362 5 6 -0.000875809 0.000401754 -0.000639516 6 8 0.000513326 0.000121979 0.000741465 7 6 -0.000491854 -0.000683849 -0.000441344 8 1 0.000012013 0.000262936 -0.000098232 9 8 0.000104451 -0.000182497 0.000704457 10 1 0.000057495 -0.000082288 0.000117265 11 1 -0.000017129 -0.000063034 -0.000060912 12 7 0.000834097 -0.000545142 0.000114824 13 1 0.000170319 0.000051025 0.000130802 14 1 0.000214978 0.000140207 0.000112803 15 1 0.000052278 -0.000050551 -0.000067037 16 1 -0.000486494 0.000089243 -0.000278473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875809 RMS 0.000381890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001259004 RMS 0.000251176 Search for a local minimum. Step number 10 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -2.12D-04 DEPred=-2.23D-04 R= 9.51D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 2.0182D+00 3.0346D-01 Trust test= 9.51D-01 RLast= 1.01D-01 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00164 0.00336 0.01113 0.01467 0.01700 Eigenvalues --- 0.01723 0.01749 0.01766 0.02026 0.03383 Eigenvalues --- 0.03979 0.05623 0.06043 0.08467 0.12487 Eigenvalues --- 0.13770 0.15448 0.15900 0.16014 0.16340 Eigenvalues --- 0.17629 0.21795 0.22028 0.22416 0.23937 Eigenvalues --- 0.25202 0.29101 0.30138 0.34658 0.34797 Eigenvalues --- 0.34823 0.34878 0.34933 0.37559 0.37849 Eigenvalues --- 0.38366 0.40232 0.40485 0.41436 0.44072 Eigenvalues --- 0.50267 0.80225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-3.89647097D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42650 -0.24816 -0.17834 Iteration 1 RMS(Cart)= 0.01856488 RMS(Int)= 0.00014603 Iteration 2 RMS(Cart)= 0.00019341 RMS(Int)= 0.00003488 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87804 0.00003 -0.00092 0.00067 -0.00025 2.87779 R2 2.75640 -0.00126 0.00138 -0.00524 -0.00387 2.75253 R3 2.07625 0.00001 -0.00014 0.00001 -0.00013 2.07612 R4 2.07656 -0.00022 0.00024 -0.00077 -0.00052 2.07604 R5 2.71820 0.00065 0.00052 0.00107 0.00158 2.71978 R6 2.55653 0.00028 -0.00141 0.00195 0.00053 2.55705 R7 2.56507 0.00016 -0.00056 0.00103 0.00047 2.56553 R8 2.05757 0.00002 -0.00022 0.00017 -0.00005 2.05752 R9 2.74277 0.00048 0.00004 0.00092 0.00098 2.74375 R10 2.04819 0.00012 -0.00013 0.00044 0.00032 2.04850 R11 2.66853 -0.00031 -0.00174 0.00044 -0.00128 2.66725 R12 2.28076 0.00069 -0.00064 0.00167 0.00103 2.28180 R13 2.54953 0.00065 -0.00032 0.00213 0.00181 2.55135 R14 2.04928 0.00004 0.00014 -0.00005 0.00009 2.04937 R15 1.92417 -0.00010 -0.00071 0.00002 -0.00069 1.92347 R16 1.92361 0.00004 -0.00069 0.00059 -0.00010 1.92351 A1 2.06348 -0.00003 -0.00233 -0.00044 -0.00277 2.06071 A2 1.89535 0.00008 -0.00191 0.00401 0.00210 1.89744 A3 1.89347 0.00032 0.00059 0.00225 0.00284 1.89631 A4 1.87669 0.00004 0.00140 -0.00089 0.00049 1.87718 A5 1.88269 -0.00044 0.00176 -0.00542 -0.00366 1.87902 A6 1.83979 0.00002 0.00088 0.00054 0.00141 1.84120 A7 2.10333 0.00006 -0.00302 0.00314 0.00013 2.10346 A8 2.15174 -0.00002 0.00280 -0.00326 -0.00045 2.15129 A9 2.02812 -0.00004 0.00022 0.00012 0.00032 2.02844 A10 2.11816 0.00002 -0.00075 0.00047 -0.00030 2.11785 A11 2.07460 -0.00007 0.00044 -0.00065 -0.00022 2.07438 A12 2.09042 0.00005 0.00032 0.00021 0.00053 2.09095 A13 2.12052 -0.00006 0.00036 -0.00054 -0.00016 2.12036 A14 2.13903 0.00010 -0.00045 0.00077 0.00031 2.13933 A15 2.02364 -0.00004 0.00010 -0.00023 -0.00015 2.02349 A16 1.99810 0.00008 -0.00010 0.00071 0.00049 1.99860 A17 2.23088 -0.00024 -0.00011 -0.00114 -0.00143 2.22945 A18 2.05420 0.00016 0.00069 0.00044 0.00094 2.05514 A19 2.13641 0.00017 0.00029 0.00007 0.00039 2.13681 A20 2.16502 -0.00016 0.00009 -0.00078 -0.00071 2.16432 A21 2.17306 -0.00001 0.00077 -0.00154 -0.00079 2.17228 A22 1.94506 0.00017 -0.00087 0.00242 0.00153 1.94659 A23 1.93749 -0.00023 0.00036 -0.00319 -0.00283 1.93466 A24 1.93879 -0.00039 0.00135 -0.00316 -0.00181 1.93698 A25 1.87031 0.00023 0.00196 0.00016 0.00211 1.87242 D1 3.10929 -0.00007 0.01951 0.01481 0.03432 -3.13958 D2 -0.03409 -0.00009 0.01915 0.01332 0.03246 -0.00163 D3 -1.03118 0.00004 0.01800 0.01671 0.03471 -0.99648 D4 2.10862 0.00002 0.01764 0.01521 0.03285 2.14147 D5 0.96004 0.00027 0.01835 0.02059 0.03894 0.99898 D6 -2.18334 0.00026 0.01799 0.01909 0.03708 -2.14626 D7 -1.03546 0.00013 -0.01488 0.01878 0.00389 -1.03156 D8 1.04379 0.00001 -0.01131 0.01483 0.00352 1.04731 D9 3.09566 0.00000 -0.01177 0.01444 0.00267 3.09834 D10 -1.10827 -0.00012 -0.00821 0.01049 0.00229 -1.10598 D11 1.11919 0.00017 -0.01429 0.01686 0.00257 1.12176 D12 -3.08474 0.00005 -0.01073 0.01291 0.00219 -3.08256 D13 3.13472 0.00007 -0.00040 0.00348 0.00308 3.13780 D14 -0.00277 -0.00007 0.00401 -0.00615 -0.00214 -0.00491 D15 -0.00520 0.00008 -0.00006 0.00487 0.00481 -0.00039 D16 3.14049 -0.00006 0.00434 -0.00475 -0.00041 3.14008 D17 -3.14013 0.00006 -0.00314 0.00541 0.00227 -3.13786 D18 0.01158 -0.00017 -0.00031 -0.00918 -0.00949 0.00209 D19 -0.00026 0.00005 -0.00349 0.00398 0.00049 0.00023 D20 -3.13174 -0.00018 -0.00066 -0.01061 -0.01127 3.14018 D21 0.00369 -0.00015 0.00519 -0.01022 -0.00503 -0.00134 D22 -3.13802 -0.00014 0.00637 -0.01048 -0.00411 3.14106 D23 3.14114 -0.00001 0.00075 -0.00051 0.00024 3.14138 D24 -0.00057 -0.00000 0.00193 -0.00077 0.00116 0.00060 D25 0.00297 0.00008 -0.00658 0.00664 0.00007 0.00304 D26 -3.13746 -0.00007 0.00493 -0.00645 -0.00152 -3.13897 D27 -3.13852 0.00008 -0.00768 0.00689 -0.00080 -3.13931 D28 0.00425 -0.00008 0.00382 -0.00621 -0.00238 0.00186 D29 -0.00842 0.00004 0.00320 0.00199 0.00519 -0.00323 D30 3.13212 0.00018 -0.00707 0.01367 0.00661 3.13873 D31 0.00739 -0.00011 0.00181 -0.00747 -0.00566 0.00173 D32 3.14002 0.00010 -0.00069 0.00543 0.00475 -3.13841 Item Value Threshold Converged? Maximum Force 0.001259 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.051785 0.001800 NO RMS Displacement 0.018558 0.001200 NO Predicted change in Energy=-1.957845D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043281 0.054338 0.021400 2 6 0 -0.033695 0.046478 1.544209 3 6 0 1.208452 -0.032425 2.266894 4 6 0 1.236776 -0.036226 3.624214 5 6 0 0.017256 0.040668 4.408409 6 8 0 -1.166938 0.113664 3.643855 7 6 0 -1.158145 0.115329 2.293771 8 1 0 -2.162284 0.180049 1.889284 9 8 0 -0.088711 0.048192 5.611200 10 1 0 2.160429 -0.095423 4.188540 11 1 0 2.139831 -0.091005 1.706028 12 7 0 -1.330289 0.138344 -0.655486 13 1 0 -1.928157 -0.643228 -0.395226 14 1 0 -1.821234 0.992688 -0.400258 15 1 0 0.571705 0.893886 -0.330669 16 1 0 0.463688 -0.851677 -0.337803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522860 0.000000 3 C 2.572277 1.439247 0.000000 4 C 3.824528 2.438720 1.357620 0.000000 5 C 4.387448 2.864659 2.451606 1.451930 0.000000 6 O 3.793192 2.386894 2.749516 2.408462 1.411448 7 C 2.531860 1.353134 2.371358 2.743847 2.420503 8 H 2.827537 2.160511 3.398470 3.822350 3.334038 9 O 5.589989 4.067364 3.587968 2.390012 1.207474 10 H 4.716335 3.439012 2.145448 1.084021 2.158715 11 H 2.761354 2.183874 1.088793 2.120836 3.438826 12 N 1.456578 2.555044 3.874877 4.993608 5.241034 13 H 2.052543 2.797514 4.159120 5.151810 5.227547 14 H 2.054122 2.805631 4.164560 5.158146 5.235424 15 H 1.098636 2.144709 2.830342 4.116859 4.847087 16 H 1.098593 2.143838 2.830247 4.118276 4.849959 6 7 8 9 10 6 O 0.000000 7 C 1.350114 0.000000 8 H 2.018326 1.084478 0.000000 9 O 2.244395 3.486192 4.262599 0.000000 10 H 3.378131 3.827205 4.903907 2.665186 0.000000 11 H 3.838200 3.356287 4.314539 4.498460 2.482601 12 N 4.302513 2.954366 2.677650 6.389131 5.975311 13 H 4.179296 2.898108 2.439587 6.319713 6.166647 14 H 4.189945 2.909852 2.453304 6.327033 6.172090 15 H 4.407773 3.238243 3.593389 6.037976 4.891423 16 H 4.409583 3.238923 3.594454 6.041982 4.892711 11 12 13 14 15 11 H 0.000000 12 N 4.203698 0.000000 13 H 4.611805 1.017859 0.000000 14 H 4.615287 1.017876 1.639414 0.000000 15 H 2.752665 2.072180 2.935336 2.395989 0.000000 16 H 2.750513 2.073503 2.401597 2.937082 1.748917 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.351286 0.565425 0.001182 2 6 0 -0.850009 0.309973 -0.002760 3 6 0 0.078506 1.409649 -0.001450 4 6 0 1.420028 1.201199 -0.000515 5 6 0 1.979293 -0.138697 0.000862 6 8 0 1.019698 -1.173758 -0.002772 7 6 0 -0.308221 -0.929961 -0.003477 8 1 0 -0.881861 -1.850303 -0.003213 9 8 0 3.145166 -0.452896 0.004278 10 1 0 2.137002 2.014249 -0.000007 11 1 0 -0.311160 2.426325 -0.002274 12 7 0 -3.242564 -0.586635 0.002229 13 1 0 -3.079911 -1.171208 -0.814994 14 1 0 -3.087781 -1.166428 0.824393 15 1 0 -2.602129 1.179233 0.877149 16 1 0 -2.604990 1.182278 -0.871763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6499437 0.9909958 0.8246199 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.3258511967 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 9.11D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-5066/610478/Gau-32062.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001302 0.000010 -0.000102 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Keep R1 ints in memory in canonical form, NReq=64134385. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -438.023580999 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000216927 0.000123761 0.000181905 2 6 0.000181435 0.000319738 0.000010271 3 6 0.000026761 -0.000170290 0.000452227 4 6 0.000297737 0.000007557 -0.000347335 5 6 -0.000483929 -0.000032298 -0.000004890 6 8 0.000196456 -0.000024473 0.000132720 7 6 0.000161208 0.000089533 -0.000130182 8 1 -0.000006004 -0.000027463 0.000171353 9 8 0.000021996 -0.000016873 -0.000159893 10 1 -0.000034497 0.000026876 0.000042629 11 1 -0.000004142 0.000042120 -0.000042795 12 7 0.000066856 -0.000243801 -0.000496020 13 1 -0.000342108 -0.000008362 -0.000094160 14 1 -0.000150924 0.000008473 0.000155755 15 1 0.000198170 -0.000092296 0.000155935 16 1 0.000087912 -0.000002202 -0.000027519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496020 RMS 0.000185111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000602289 RMS 0.000154907 Search for a local minimum. Step number 11 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.40D-05 DEPred=-1.96D-05 R= 7.16D-01 TightC=F SS= 1.41D+00 RLast= 8.93D-02 DXNew= 2.0182D+00 2.6799D-01 Trust test= 7.16D-01 RLast= 8.93D-02 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00140 0.00399 0.01128 0.01445 0.01681 Eigenvalues --- 0.01732 0.01742 0.01772 0.01972 0.03399 Eigenvalues --- 0.03972 0.05566 0.06220 0.09340 0.12057 Eigenvalues --- 0.13868 0.15346 0.16001 0.16238 0.16492 Eigenvalues --- 0.17641 0.22030 0.22395 0.23167 0.24278 Eigenvalues --- 0.25119 0.29172 0.31540 0.34733 0.34796 Eigenvalues --- 0.34821 0.34889 0.35110 0.37277 0.37842 Eigenvalues --- 0.37979 0.39825 0.40991 0.41353 0.44235 Eigenvalues --- 0.50351 0.80614 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-1.25719063D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79120 0.37778 -0.04783 -0.12115 Iteration 1 RMS(Cart)= 0.00440589 RMS(Int)= 0.00001536 Iteration 2 RMS(Cart)= 0.00001744 RMS(Int)= 0.00000902 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87779 0.00013 -0.00040 0.00081 0.00040 2.87819 R2 2.75253 0.00056 0.00177 -0.00062 0.00114 2.75368 R3 2.07612 -0.00001 -0.00009 0.00003 -0.00006 2.07606 R4 2.07604 0.00005 0.00018 -0.00028 -0.00009 2.07595 R5 2.71978 0.00017 -0.00024 0.00090 0.00066 2.72044 R6 2.55705 -0.00008 -0.00090 0.00026 -0.00064 2.55641 R7 2.56553 -0.00026 -0.00032 -0.00018 -0.00050 2.56503 R8 2.05752 0.00002 -0.00010 0.00011 0.00001 2.05753 R9 2.74375 0.00018 -0.00037 0.00071 0.00034 2.74409 R10 2.04850 -0.00001 -0.00016 0.00011 -0.00004 2.04846 R11 2.66725 -0.00034 -0.00066 -0.00076 -0.00141 2.66584 R12 2.28180 -0.00016 -0.00049 0.00043 -0.00005 2.28174 R13 2.55135 -0.00007 -0.00053 0.00063 0.00010 2.55144 R14 2.04937 -0.00006 0.00007 -0.00012 -0.00006 2.04931 R15 1.92347 0.00018 -0.00005 0.00045 0.00040 1.92387 R16 1.92351 0.00012 -0.00023 0.00029 0.00005 1.92356 A1 2.06071 0.00060 -0.00058 0.00393 0.00335 2.06406 A2 1.89744 -0.00039 -0.00164 -0.00082 -0.00246 1.89498 A3 1.89631 -0.00013 -0.00029 -0.00055 -0.00083 1.89548 A4 1.87718 0.00007 0.00058 0.00139 0.00197 1.87915 A5 1.87902 -0.00020 0.00169 -0.00330 -0.00161 1.87742 A6 1.84120 -0.00001 0.00037 -0.00119 -0.00082 1.84038 A7 2.10346 0.00001 -0.00173 -0.00024 -0.00197 2.10149 A8 2.15129 0.00007 0.00153 0.00062 0.00216 2.15344 A9 2.02844 -0.00008 0.00020 -0.00037 -0.00018 2.02825 A10 2.11785 0.00004 -0.00042 0.00053 0.00012 2.11797 A11 2.07438 -0.00006 0.00040 -0.00059 -0.00019 2.07419 A12 2.09095 0.00002 0.00002 0.00005 0.00008 2.09103 A13 2.12036 -0.00009 0.00018 -0.00054 -0.00035 2.12001 A14 2.13933 0.00010 -0.00042 0.00069 0.00027 2.13960 A15 2.02349 -0.00001 0.00024 -0.00015 0.00008 2.02358 A16 1.99860 0.00006 -0.00004 0.00025 0.00018 1.99878 A17 2.22945 -0.00004 0.00009 -0.00038 -0.00034 2.22911 A18 2.05514 -0.00002 0.00007 0.00013 0.00015 2.05530 A19 2.13681 0.00002 -0.00004 0.00035 0.00032 2.13712 A20 2.16432 0.00004 0.00014 -0.00022 -0.00009 2.16423 A21 2.17228 0.00015 0.00047 0.00074 0.00121 2.17349 A22 1.94659 -0.00018 -0.00062 -0.00052 -0.00113 1.94546 A23 1.93466 0.00046 0.00072 0.00140 0.00212 1.93678 A24 1.93698 -0.00007 0.00083 -0.00271 -0.00187 1.93511 A25 1.87242 -0.00022 0.00045 -0.00187 -0.00142 1.87100 D1 -3.13958 -0.00010 0.00340 -0.00419 -0.00079 -3.14037 D2 -0.00163 -0.00005 0.00402 -0.00139 0.00262 0.00099 D3 -0.99648 0.00012 0.00234 -0.00006 0.00228 -0.99420 D4 2.14147 0.00017 0.00296 0.00273 0.00569 2.14716 D5 0.99898 -0.00016 0.00177 -0.00218 -0.00041 0.99857 D6 -2.14626 -0.00011 0.00239 0.00062 0.00301 -2.14325 D7 -1.03156 -0.00007 -0.01047 0.00141 -0.00906 -1.04062 D8 1.04731 -0.00009 -0.00890 -0.00179 -0.01068 1.03663 D9 3.09834 -0.00005 -0.00832 -0.00154 -0.00987 3.08847 D10 -1.10598 -0.00007 -0.00675 -0.00474 -0.01149 -1.11746 D11 1.12176 0.00003 -0.00984 0.00075 -0.00909 1.11266 D12 -3.08256 0.00000 -0.00827 -0.00244 -0.01071 -3.09327 D13 3.13780 0.00006 -0.00063 0.00458 0.00394 -3.14144 D14 -0.00491 0.00007 0.00241 0.00096 0.00337 -0.00154 D15 -0.00039 0.00001 -0.00121 0.00197 0.00076 0.00037 D16 3.14008 0.00002 0.00183 -0.00165 0.00019 3.14027 D17 -3.13786 -0.00008 -0.00184 -0.00183 -0.00367 -3.14153 D18 0.00209 -0.00002 0.00165 -0.00564 -0.00400 -0.00191 D19 0.00023 -0.00003 -0.00125 0.00086 -0.00040 -0.00016 D20 3.14018 0.00003 0.00223 -0.00296 -0.00072 3.13946 D21 -0.00134 0.00003 0.00214 -0.00179 0.00036 -0.00098 D22 3.14106 0.00001 0.00277 -0.00290 -0.00013 3.14093 D23 3.14138 0.00002 -0.00093 0.00187 0.00094 -3.14086 D24 0.00060 -0.00000 -0.00030 0.00075 0.00045 0.00104 D25 0.00304 -0.00004 -0.00069 -0.00106 -0.00174 0.00129 D26 -3.13897 -0.00002 -0.00050 0.00013 -0.00037 -3.13935 D27 -3.13931 -0.00002 -0.00127 -0.00001 -0.00128 -3.14059 D28 0.00186 -0.00001 -0.00109 0.00118 0.00009 0.00195 D29 -0.00323 0.00002 -0.00172 0.00386 0.00213 -0.00110 D30 3.13873 -0.00000 -0.00189 0.00280 0.00091 3.13964 D31 0.00173 0.00002 0.00280 -0.00393 -0.00113 0.00059 D32 -3.13841 -0.00004 -0.00029 -0.00055 -0.00085 -3.13926 Item Value Threshold Converged? Maximum Force 0.000602 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.024937 0.001800 NO RMS Displacement 0.004408 0.001200 NO Predicted change in Energy=-6.250280D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044180 0.054324 0.022380 2 6 0 -0.035722 0.049611 1.545423 3 6 0 1.207464 -0.030259 2.266910 4 6 0 1.237316 -0.036031 3.623925 5 6 0 0.018224 0.039210 4.409281 6 8 0 -1.165974 0.114991 3.646385 7 6 0 -1.158940 0.118186 2.296242 8 1 0 -2.163977 0.184204 1.894288 9 8 0 -0.086416 0.044574 5.612173 10 1 0 2.161434 -0.096087 4.187354 11 1 0 2.138139 -0.088495 1.704832 12 7 0 -1.328854 0.138261 -0.660226 13 1 0 -1.927148 -0.646024 -0.408422 14 1 0 -1.822863 0.989381 -0.400075 15 1 0 0.575084 0.891215 -0.328420 16 1 0 0.461814 -0.853410 -0.333689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523074 0.000000 3 C 2.571319 1.439596 0.000000 4 C 3.823809 2.438879 1.357355 0.000000 5 C 4.387371 2.864385 2.451300 1.452112 0.000000 6 O 3.794142 2.386584 2.749047 2.408135 1.410702 7 C 2.533222 1.352793 2.371237 2.743823 2.420100 8 H 2.830979 2.160854 3.398743 3.822164 3.332899 9 O 5.589961 4.067069 3.587549 2.389957 1.207447 10 H 4.715333 3.439262 2.145343 1.083999 2.158913 11 H 2.759268 2.184070 1.088797 2.120649 3.438661 12 N 1.457183 2.558307 3.876782 4.996955 5.246364 13 H 2.054665 2.806940 4.166817 5.161952 5.240638 14 H 2.053415 2.803926 4.163575 5.158366 5.236634 15 H 1.098606 2.143052 2.825732 4.113316 4.845804 16 H 1.098543 2.143374 2.827842 4.114878 4.846577 6 7 8 9 10 6 O 0.000000 7 C 1.350165 0.000000 8 H 2.017584 1.084447 0.000000 9 O 2.243820 3.485846 4.261271 0.000000 10 H 3.377698 3.827153 4.903661 2.665094 0.000000 11 H 3.837734 3.356071 4.314912 4.498185 2.482643 12 N 4.309753 2.961415 2.687952 6.394953 5.977965 13 H 4.195234 2.913652 2.459236 6.333466 6.175767 14 H 4.191647 2.910309 2.455355 6.328905 6.172306 15 H 4.408274 3.239330 3.597603 6.036972 4.887074 16 H 4.407775 3.238422 3.596568 6.038229 4.888975 11 12 13 14 15 11 H 0.000000 12 N 4.202970 0.000000 13 H 4.615544 1.018070 0.000000 14 H 4.613241 1.017904 1.638749 0.000000 15 H 2.745376 2.074129 2.937800 2.401024 0.000000 16 H 2.747859 2.072807 2.399111 2.935990 1.748306 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.350747 0.564636 0.000083 2 6 0 -0.849524 0.307573 -0.000330 3 6 0 0.078201 1.408374 0.000151 4 6 0 1.419677 1.201361 -0.000379 5 6 0 1.979944 -0.138314 -0.000244 6 8 0 1.021760 -1.173670 -0.001189 7 6 0 -0.306500 -0.931448 -0.000886 8 1 0 -0.877984 -1.853093 0.000617 9 8 0 3.146119 -0.451300 0.001475 10 1 0 2.136006 2.014950 -0.000637 11 1 0 -0.312604 2.424618 -0.000653 12 7 0 -3.247458 -0.583968 0.001140 13 1 0 -3.093047 -1.167483 -0.818698 14 1 0 -3.088646 -1.167322 0.820045 15 1 0 -2.599696 1.182781 0.873499 16 1 0 -2.601162 1.179992 -0.874804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6545124 0.9898054 0.8239311 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.2642369795 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 9.11D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-5066/610478/Gau-32062.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 -0.000032 -0.000013 Ang= 0.00 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Keep R1 ints in memory in canonical form, NReq=64134385. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -438.023584702 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000215451 -0.000186375 0.000082423 2 6 0.000335924 -0.000002411 -0.000164437 3 6 -0.000061109 -0.000182455 0.000209528 4 6 0.000204548 -0.000024423 -0.000166259 5 6 -0.000226389 0.000132764 0.000015811 6 8 0.000008133 0.000009620 0.000120879 7 6 -0.000130445 0.000114750 -0.000132221 8 1 -0.000005958 -0.000092650 -0.000005176 9 8 0.000027206 -0.000074410 -0.000006557 10 1 -0.000019568 0.000019233 0.000045211 11 1 -0.000006386 0.000065635 -0.000050469 12 7 0.000195944 0.000112324 0.000066407 13 1 -0.000008628 0.000007810 0.000075513 14 1 -0.000227093 0.000108067 -0.000016558 15 1 -0.000019976 0.000016809 -0.000083587 16 1 0.000149247 -0.000024287 0.000009491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335924 RMS 0.000119937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000355225 RMS 0.000090144 Search for a local minimum. Step number 12 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -3.70D-06 DEPred=-6.25D-06 R= 5.92D-01 TightC=F SS= 1.41D+00 RLast= 2.83D-02 DXNew= 2.0182D+00 8.4871D-02 Trust test= 5.92D-01 RLast= 2.83D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00133 0.00397 0.01108 0.01423 0.01675 Eigenvalues --- 0.01717 0.01742 0.01768 0.02158 0.03490 Eigenvalues --- 0.04086 0.05661 0.06139 0.10764 0.13358 Eigenvalues --- 0.15044 0.15634 0.16057 0.16381 0.17122 Eigenvalues --- 0.19002 0.22322 0.22498 0.23142 0.24124 Eigenvalues --- 0.24982 0.29409 0.31639 0.34648 0.34803 Eigenvalues --- 0.34823 0.34883 0.35122 0.35841 0.37821 Eigenvalues --- 0.38211 0.39463 0.40772 0.41446 0.44157 Eigenvalues --- 0.50349 0.80562 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 RFO step: Lambda=-3.20765389D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82231 0.14210 0.06204 -0.00613 -0.02032 Iteration 1 RMS(Cart)= 0.00170464 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87819 -0.00013 -0.00014 -0.00024 -0.00038 2.87781 R2 2.75368 -0.00001 0.00010 -0.00032 -0.00022 2.75346 R3 2.07606 0.00003 -0.00000 0.00007 0.00006 2.07613 R4 2.07595 0.00009 0.00005 0.00017 0.00021 2.07616 R5 2.72044 0.00001 -0.00016 0.00025 0.00009 2.72053 R6 2.55641 0.00009 -0.00003 0.00035 0.00032 2.55672 R7 2.56503 -0.00005 0.00004 -0.00019 -0.00015 2.56488 R8 2.05753 0.00002 -0.00002 0.00007 0.00005 2.05758 R9 2.74409 0.00019 -0.00013 0.00058 0.00045 2.74455 R10 2.04846 0.00001 -0.00002 0.00007 0.00005 2.04851 R11 2.66584 -0.00005 0.00015 -0.00008 0.00007 2.66591 R12 2.28174 -0.00001 -0.00007 -0.00001 -0.00008 2.28166 R13 2.55144 0.00006 -0.00011 0.00016 0.00005 2.55149 R14 2.04931 0.00000 0.00002 -0.00004 -0.00002 2.04929 R15 1.92387 0.00002 -0.00007 0.00004 -0.00003 1.92384 R16 1.92356 0.00020 -0.00005 0.00048 0.00043 1.92399 A1 2.06406 -0.00023 -0.00068 -0.00025 -0.00093 2.06313 A2 1.89498 0.00014 0.00016 0.00037 0.00053 1.89551 A3 1.89548 0.00000 0.00010 0.00042 0.00052 1.89600 A4 1.87915 -0.00003 -0.00026 -0.00032 -0.00058 1.87857 A5 1.87742 0.00018 0.00057 0.00038 0.00094 1.87836 A6 1.84038 -0.00006 0.00021 -0.00067 -0.00046 1.83991 A7 2.10149 0.00032 0.00007 0.00158 0.00164 2.10313 A8 2.15344 -0.00036 -0.00013 -0.00154 -0.00168 2.15177 A9 2.02825 0.00003 0.00007 -0.00003 0.00004 2.02829 A10 2.11797 -0.00001 -0.00009 0.00010 0.00001 2.11798 A11 2.07419 -0.00005 0.00010 -0.00039 -0.00029 2.07390 A12 2.09103 0.00006 -0.00001 0.00029 0.00027 2.09130 A13 2.12001 -0.00003 0.00009 -0.00016 -0.00007 2.11994 A14 2.13960 0.00006 -0.00012 0.00052 0.00040 2.14000 A15 2.02358 -0.00004 0.00003 -0.00035 -0.00033 2.02325 A16 1.99878 0.00005 -0.00004 0.00018 0.00014 1.99892 A17 2.22911 -0.00006 0.00007 -0.00020 -0.00013 2.22897 A18 2.05530 0.00001 -0.00002 0.00002 -0.00001 2.05529 A19 2.13712 -0.00005 -0.00007 -0.00011 -0.00017 2.13695 A20 2.16423 0.00000 0.00004 0.00002 0.00005 2.16428 A21 2.17349 -0.00000 -0.00014 0.00000 -0.00013 2.17336 A22 1.94546 0.00000 0.00010 -0.00002 0.00008 1.94555 A23 1.93678 -0.00011 -0.00026 -0.00020 -0.00045 1.93632 A24 1.93511 0.00025 0.00047 0.00077 0.00123 1.93634 A25 1.87100 -0.00008 0.00032 -0.00069 -0.00037 1.87063 D1 -3.14037 0.00006 0.00065 -0.00023 0.00042 -3.13995 D2 0.00099 0.00007 0.00015 0.00104 0.00119 0.00218 D3 -0.99420 -0.00003 -0.00007 -0.00054 -0.00061 -0.99481 D4 2.14716 -0.00002 -0.00057 0.00073 0.00016 2.14733 D5 0.99857 -0.00003 0.00031 -0.00092 -0.00061 0.99796 D6 -2.14325 -0.00002 -0.00019 0.00035 0.00016 -2.14309 D7 -1.04062 0.00002 -0.00014 0.00029 0.00015 -1.04048 D8 1.03663 0.00000 0.00040 -0.00021 0.00019 1.03682 D9 3.08847 0.00002 0.00036 0.00025 0.00061 3.08908 D10 -1.11746 0.00001 0.00090 -0.00025 0.00065 -1.11681 D11 1.11266 0.00001 -0.00003 0.00100 0.00097 1.11363 D12 -3.09327 -0.00000 0.00051 0.00050 0.00101 -3.09226 D13 -3.14144 -0.00001 -0.00080 0.00099 0.00019 -3.14125 D14 -0.00154 0.00003 -0.00020 0.00174 0.00154 -0.00000 D15 0.00037 -0.00002 -0.00034 -0.00019 -0.00053 -0.00017 D16 3.14027 0.00002 0.00026 0.00056 0.00081 3.14108 D17 -3.14153 0.00000 0.00035 -0.00108 -0.00073 3.14093 D18 -0.00191 0.00006 0.00099 0.00044 0.00143 -0.00049 D19 -0.00016 0.00001 -0.00012 0.00014 0.00002 -0.00014 D20 3.13946 0.00007 0.00051 0.00166 0.00217 -3.14156 D21 -0.00098 0.00001 0.00026 0.00051 0.00078 -0.00020 D22 3.14093 0.00002 0.00045 0.00011 0.00057 3.14150 D23 -3.14086 -0.00003 -0.00034 -0.00024 -0.00059 -3.14145 D24 0.00104 -0.00003 -0.00015 -0.00064 -0.00079 0.00025 D25 0.00129 0.00001 0.00025 -0.00073 -0.00048 0.00081 D26 -3.13935 -0.00005 -0.00008 -0.00124 -0.00132 -3.14067 D27 -3.14059 0.00000 0.00007 -0.00036 -0.00028 -3.14088 D28 0.00195 -0.00005 -0.00026 -0.00087 -0.00113 0.00082 D29 -0.00110 -0.00002 -0.00072 0.00069 -0.00003 -0.00113 D30 3.13964 0.00003 -0.00042 0.00114 0.00073 3.14037 D31 0.00059 0.00001 0.00068 -0.00043 0.00025 0.00084 D32 -3.13926 -0.00004 0.00012 -0.00177 -0.00165 -3.14091 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.007221 0.001800 NO RMS Displacement 0.001705 0.001200 NO Predicted change in Energy=-1.602293D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044060 0.053781 0.021975 2 6 0 -0.034167 0.049704 1.544812 3 6 0 1.208514 -0.030484 2.267225 4 6 0 1.237424 -0.035781 3.624182 5 6 0 0.017507 0.039364 4.408709 6 8 0 -1.166230 0.115132 3.645031 7 6 0 -1.158086 0.118433 2.294866 8 1 0 -2.162863 0.182746 1.892007 9 8 0 -0.087968 0.043839 5.611489 10 1 0 2.160956 -0.095535 4.188654 11 1 0 2.139501 -0.088061 1.705546 12 7 0 -1.329830 0.138708 -0.658193 13 1 0 -1.928119 -0.644985 -0.404601 14 1 0 -1.823513 0.990356 -0.398251 15 1 0 0.574725 0.890440 -0.330321 16 1 0 0.461611 -0.854005 -0.334769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522874 0.000000 3 C 2.572390 1.439642 0.000000 4 C 3.824410 2.438859 1.357275 0.000000 5 C 4.387189 2.864382 2.451393 1.452352 0.000000 6 O 3.793357 2.386790 2.749357 2.408477 1.410736 7 C 2.532048 1.352960 2.371442 2.743962 2.420041 8 H 2.828953 2.160923 3.398888 3.822320 3.332920 9 O 5.589696 4.067038 3.587547 2.390062 1.207405 10 H 4.716525 3.439413 2.145523 1.084026 2.158934 11 H 2.760882 2.183952 1.088823 2.120764 3.438922 12 N 1.457067 2.557321 3.876839 4.995995 5.243918 13 H 2.054244 2.805326 4.165901 5.159736 5.236577 14 H 2.054316 2.803939 4.164140 5.157737 5.234558 15 H 1.098639 2.143294 2.827903 4.115234 4.846982 16 H 1.098656 2.143667 2.829563 4.116390 4.847259 6 7 8 9 10 6 O 0.000000 7 C 1.350193 0.000000 8 H 2.017657 1.084439 0.000000 9 O 2.243811 3.485786 4.261341 0.000000 10 H 3.377880 3.827304 4.903819 2.664873 0.000000 11 H 3.838065 3.356191 4.314908 4.498379 2.483213 12 N 4.306397 2.958118 2.683170 6.392193 5.977657 13 H 4.190199 2.909103 2.452478 6.328821 6.174174 14 H 4.188814 2.907907 2.452075 6.326530 6.172102 15 H 4.408566 3.238864 3.596382 6.038296 4.889726 16 H 4.407709 3.237906 3.594613 6.038721 4.891259 11 12 13 14 15 11 H 0.000000 12 N 4.204157 0.000000 13 H 4.616103 1.018054 0.000000 14 H 4.614587 1.018134 1.638695 0.000000 15 H 2.747861 2.073627 2.937223 2.401280 0.000000 16 H 2.750431 2.073485 2.399869 2.937258 1.748114 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.350898 0.564877 -0.000605 2 6 0 -0.849637 0.309220 -0.000176 3 6 0 0.078917 1.409381 0.000050 4 6 0 1.420166 1.201422 0.000038 5 6 0 1.979472 -0.138915 0.000048 6 8 0 1.020597 -1.173679 -0.000976 7 6 0 -0.307492 -0.930368 -0.000601 8 1 0 -0.879800 -1.851493 -0.000845 9 8 0 3.145404 -0.452649 0.000917 10 1 0 2.137417 2.014233 0.000118 11 1 0 -0.311449 2.425820 -0.000092 12 7 0 -3.245413 -0.585290 0.001287 13 1 0 -3.089183 -1.169135 -0.817951 14 1 0 -3.086825 -1.168332 0.820743 15 1 0 -2.601470 1.182815 0.872536 16 1 0 -2.601962 1.180049 -0.875576 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6513659 0.9903777 0.8242277 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.2863605552 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 9.11D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-5066/610478/Gau-32062.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000007 0.000009 0.000057 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=64134385. 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) = -438.023586340 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052627 0.000045599 0.000032422 2 6 0.000083354 -0.000046782 0.000048856 3 6 -0.000046079 -0.000031863 0.000004585 4 6 0.000061269 -0.000007864 -0.000011578 5 6 -0.000146121 0.000029511 -0.000089815 6 8 0.000062528 0.000039509 0.000093778 7 6 0.000018909 -0.000025348 -0.000086998 8 1 0.000011022 -0.000008627 0.000023934 9 8 0.000026355 -0.000023509 0.000044190 10 1 -0.000022032 0.000008701 0.000005949 11 1 -0.000002900 0.000015253 -0.000016035 12 7 0.000016716 0.000036833 -0.000052496 13 1 -0.000044489 -0.000013700 0.000020548 14 1 -0.000004201 -0.000025459 -0.000007401 15 1 0.000018352 0.000012880 -0.000024169 16 1 0.000019944 -0.000005135 0.000014231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146121 RMS 0.000043812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096377 RMS 0.000023023 Search for a local minimum. Step number 13 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -1.64D-06 DEPred=-1.60D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 6.00D-03 DXNew= 2.0182D+00 1.7986D-02 Trust test= 1.02D+00 RLast= 6.00D-03 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00152 0.00398 0.01133 0.01349 0.01678 Eigenvalues --- 0.01741 0.01758 0.01802 0.02121 0.03496 Eigenvalues --- 0.04196 0.05673 0.05998 0.10802 0.13404 Eigenvalues --- 0.14594 0.15678 0.16031 0.16355 0.17045 Eigenvalues --- 0.19134 0.21619 0.22421 0.23162 0.24027 Eigenvalues --- 0.24802 0.29591 0.32087 0.34158 0.34794 Eigenvalues --- 0.34827 0.34914 0.34950 0.35318 0.37751 Eigenvalues --- 0.38765 0.39393 0.40420 0.41930 0.44172 Eigenvalues --- 0.50560 0.80649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 RFO step: Lambda=-3.47249405D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20432 -0.24796 0.06045 -0.04270 0.00648 RFO-DIIS coefs: 0.01941 Iteration 1 RMS(Cart)= 0.00063029 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87781 0.00002 -0.00003 0.00003 0.00001 2.87782 R2 2.75346 0.00005 -0.00031 0.00057 0.00026 2.75371 R3 2.07613 0.00003 0.00003 0.00005 0.00008 2.07620 R4 2.07616 0.00001 0.00003 0.00001 0.00004 2.07620 R5 2.72053 -0.00005 0.00000 -0.00011 -0.00011 2.72042 R6 2.55672 -0.00002 0.00023 -0.00029 -0.00006 2.55667 R7 2.56488 0.00000 0.00003 -0.00004 -0.00000 2.56487 R8 2.05758 0.00000 0.00003 -0.00000 0.00002 2.05760 R9 2.74455 0.00004 0.00012 -0.00000 0.00012 2.74467 R10 2.04851 -0.00002 0.00003 -0.00008 -0.00005 2.04846 R11 2.66591 -0.00010 0.00020 -0.00053 -0.00033 2.66558 R12 2.28166 0.00004 0.00005 0.00005 0.00009 2.28176 R13 2.55149 0.00004 0.00006 0.00010 0.00016 2.55166 R14 2.04929 -0.00002 -0.00001 -0.00004 -0.00005 2.04924 R15 1.92384 0.00004 -0.00001 0.00018 0.00018 1.92402 R16 1.92399 -0.00002 0.00012 -0.00011 0.00002 1.92401 A1 2.06313 0.00005 -0.00020 0.00044 0.00023 2.06336 A2 1.89551 0.00001 0.00044 -0.00035 0.00009 1.89560 A3 1.89600 -0.00004 0.00014 -0.00052 -0.00038 1.89562 A4 1.87857 -0.00002 -0.00030 0.00037 0.00007 1.87864 A5 1.87836 0.00000 0.00006 0.00007 0.00012 1.87848 A6 1.83991 -0.00000 -0.00014 -0.00004 -0.00018 1.83973 A7 2.10313 0.00003 0.00069 -0.00056 0.00014 2.10327 A8 2.15177 -0.00003 -0.00067 0.00049 -0.00018 2.15158 A9 2.02829 0.00000 -0.00002 0.00007 0.00005 2.02834 A10 2.11798 -0.00001 0.00007 -0.00010 -0.00004 2.11795 A11 2.07390 -0.00001 -0.00011 -0.00001 -0.00012 2.07378 A12 2.09130 0.00002 0.00004 0.00011 0.00015 2.09146 A13 2.11994 -0.00000 -0.00003 -0.00004 -0.00006 2.11988 A14 2.14000 0.00002 0.00013 0.00002 0.00015 2.14015 A15 2.02325 -0.00001 -0.00011 0.00002 -0.00009 2.02316 A16 1.99892 0.00001 0.00002 0.00011 0.00013 1.99905 A17 2.22897 -0.00004 -0.00000 -0.00027 -0.00026 2.22871 A18 2.05529 0.00003 -0.00003 0.00016 0.00013 2.05542 A19 2.13695 -0.00002 -0.00005 -0.00005 -0.00010 2.13685 A20 2.16428 0.00001 0.00001 0.00002 0.00002 2.16431 A21 2.17336 0.00001 -0.00014 0.00028 0.00013 2.17349 A22 1.94555 -0.00003 0.00014 -0.00030 -0.00016 1.94539 A23 1.93632 0.00002 -0.00025 0.00036 0.00011 1.93644 A24 1.93634 0.00002 0.00024 -0.00020 0.00003 1.93638 A25 1.87063 -0.00002 -0.00012 -0.00026 -0.00038 1.87025 D1 -3.13995 0.00000 -0.00097 -0.00002 -0.00099 -3.14094 D2 0.00218 -0.00001 -0.00103 -0.00039 -0.00142 0.00077 D3 -0.99481 0.00001 -0.00115 0.00051 -0.00064 -0.99545 D4 2.14733 0.00001 -0.00121 0.00014 -0.00107 2.14626 D5 0.99796 -0.00001 -0.00101 0.00001 -0.00100 0.99696 D6 -2.14309 -0.00001 -0.00108 -0.00036 -0.00144 -2.14452 D7 -1.04048 0.00002 0.00203 0.00038 0.00242 -1.03806 D8 1.03682 0.00001 0.00188 0.00016 0.00204 1.03885 D9 3.08908 -0.00000 0.00184 0.00022 0.00207 3.09115 D10 -1.11681 -0.00001 0.00168 0.00000 0.00168 -1.11513 D11 1.11363 0.00001 0.00212 0.00006 0.00218 1.11582 D12 -3.09226 -0.00000 0.00197 -0.00017 0.00180 -3.09046 D13 -3.14125 -0.00001 -0.00009 -0.00044 -0.00053 3.14140 D14 -0.00000 0.00000 -0.00018 0.00040 0.00022 0.00022 D15 -0.00017 -0.00000 -0.00003 -0.00010 -0.00013 -0.00029 D16 3.14108 0.00001 -0.00012 0.00074 0.00063 -3.14147 D17 3.14093 0.00002 0.00026 0.00069 0.00095 -3.14131 D18 -0.00049 0.00001 0.00036 0.00016 0.00052 0.00004 D19 -0.00014 0.00001 0.00020 0.00033 0.00054 0.00039 D20 -3.14156 0.00000 0.00030 -0.00019 0.00011 -3.14145 D21 -0.00020 -0.00000 -0.00009 0.00020 0.00010 -0.00010 D22 3.14150 0.00000 -0.00023 0.00051 0.00028 -3.14141 D23 -3.14145 -0.00001 -0.00000 -0.00065 -0.00066 3.14108 D24 0.00025 -0.00001 -0.00014 -0.00035 -0.00049 -0.00024 D25 0.00081 0.00000 0.00005 -0.00048 -0.00043 0.00039 D26 -3.14067 -0.00001 -0.00011 -0.00042 -0.00053 -3.14120 D27 -3.14088 -0.00000 0.00018 -0.00077 -0.00059 -3.14146 D28 0.00082 -0.00001 0.00002 -0.00071 -0.00069 0.00013 D29 -0.00113 0.00001 0.00012 0.00071 0.00082 -0.00030 D30 3.14037 0.00002 0.00026 0.00065 0.00091 3.14128 D31 0.00084 -0.00001 -0.00026 -0.00068 -0.00093 -0.00009 D32 -3.14091 -0.00000 -0.00034 -0.00021 -0.00055 -3.14146 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002738 0.001800 NO RMS Displacement 0.000630 0.001200 YES Predicted change in Energy=-1.735854D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044086 0.054066 0.022012 2 6 0 -0.034033 0.049489 1.544849 3 6 0 1.208573 -0.030999 2.267246 4 6 0 1.237432 -0.036118 3.624202 5 6 0 0.017401 0.039408 4.408634 6 8 0 -1.166161 0.115871 3.645075 7 6 0 -1.157949 0.118529 2.294825 8 1 0 -2.162721 0.182996 1.892056 9 8 0 -0.087914 0.043553 5.611480 10 1 0 2.160834 -0.095834 4.188842 11 1 0 2.139531 -0.088232 1.705462 12 7 0 -1.329965 0.138025 -0.658359 13 1 0 -1.928546 -0.645117 -0.403384 14 1 0 -1.823663 0.990064 -0.399700 15 1 0 0.574181 0.891209 -0.330176 16 1 0 0.462486 -0.853256 -0.334703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522877 0.000000 3 C 2.572444 1.439585 0.000000 4 C 3.824421 2.438783 1.357273 0.000000 5 C 4.387077 2.864264 2.451406 1.452416 0.000000 6 O 3.793344 2.386854 2.749426 2.408484 1.410562 7 C 2.531901 1.352929 2.371402 2.743904 2.419896 8 H 2.828834 2.160947 3.398851 3.822222 3.332674 9 O 5.589650 4.066992 3.587525 2.390013 1.207455 10 H 4.716632 3.439369 2.145585 1.084000 2.158913 11 H 2.760876 2.183837 1.088834 2.120864 3.439021 12 N 1.457202 2.557616 3.877100 4.996217 5.244000 13 H 2.054509 2.804865 4.165444 5.159046 5.235533 14 H 2.054465 2.805125 4.165288 5.158986 5.235775 15 H 1.098680 2.143394 2.828343 4.115452 4.846843 16 H 1.098678 2.143407 2.828938 4.115967 4.847081 6 7 8 9 10 6 O 0.000000 7 C 1.350278 0.000000 8 H 2.017601 1.084411 0.000000 9 O 2.243790 3.485799 4.261265 0.000000 10 H 3.377779 3.827214 4.903682 2.664619 0.000000 11 H 3.838145 3.356110 4.314830 4.498428 2.483483 12 N 4.306608 2.958253 2.683304 6.392377 5.977936 13 H 4.189315 2.908145 2.451460 6.327779 6.173595 14 H 4.190075 2.909160 2.453256 6.327953 6.173338 15 H 4.408238 3.238508 3.595902 6.038225 4.890117 16 H 4.407985 3.237992 3.594995 6.038567 4.890862 11 12 13 14 15 11 H 0.000000 12 N 4.204312 0.000000 13 H 4.615908 1.018147 0.000000 14 H 4.615337 1.018142 1.638546 0.000000 15 H 2.748354 2.073827 2.937567 2.400887 0.000000 16 H 2.749548 2.073709 2.401056 2.937436 1.748043 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.350850 0.564859 -0.000140 2 6 0 -0.849560 0.309355 -0.000261 3 6 0 0.078994 1.409443 -0.000171 4 6 0 1.420227 1.201393 -0.000057 5 6 0 1.979383 -0.139076 0.000100 6 8 0 1.020624 -1.173710 -0.000375 7 6 0 -0.307524 -0.930247 -0.000582 8 1 0 -0.879765 -1.851380 -0.000815 9 8 0 3.145405 -0.452669 0.000585 10 1 0 2.137637 2.014029 0.000176 11 1 0 -0.311461 2.425860 0.000198 12 7 0 -3.245597 -0.585300 0.000601 13 1 0 -3.088087 -1.169578 -0.818199 14 1 0 -3.088283 -1.168295 0.820347 15 1 0 -2.601387 1.182101 0.873554 16 1 0 -2.601731 1.181030 -0.874489 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6512989 0.9903529 0.8242073 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.2831693146 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 9.11D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-5066/610478/Gau-32062.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000017 0.000008 0.000010 Ang= -0.00 deg. Keep R1 ints in memory in canonical form, NReq=64134385. 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) = -438.023586474 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040609 -0.000022335 -0.000003064 2 6 -0.000007660 -0.000010870 0.000018990 3 6 0.000010047 0.000033638 0.000007201 4 6 0.000014187 0.000003826 -0.000022725 5 6 -0.000069777 -0.000005727 -0.000008089 6 8 0.000040256 -0.000013046 0.000034062 7 6 -0.000000922 0.000022425 -0.000020127 8 1 0.000002730 0.000002853 0.000005445 9 8 0.000012724 -0.000002022 -0.000007926 10 1 -0.000003394 -0.000000950 0.000004771 11 1 -0.000001545 -0.000016052 0.000000936 12 7 0.000020857 0.000011380 0.000021723 13 1 0.000031470 0.000007725 -0.000006815 14 1 0.000019546 -0.000012343 0.000002327 15 1 -0.000022182 0.000003684 -0.000015528 16 1 -0.000005727 -0.000002187 -0.000011181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069777 RMS 0.000019198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071188 RMS 0.000013491 Search for a local minimum. Step number 14 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 DE= -1.34D-07 DEPred=-1.74D-07 R= 7.70D-01 Trust test= 7.70D-01 RLast= 6.38D-03 DXMaxT set to 1.20D+00 ITU= 0 1 1 1 1 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00151 0.00443 0.01143 0.01178 0.01673 Eigenvalues --- 0.01744 0.01776 0.02019 0.02273 0.03492 Eigenvalues --- 0.04311 0.05684 0.05955 0.10893 0.12985 Eigenvalues --- 0.14078 0.15683 0.16083 0.16686 0.17011 Eigenvalues --- 0.18763 0.21034 0.22493 0.23279 0.23716 Eigenvalues --- 0.24688 0.29909 0.32698 0.33960 0.34765 Eigenvalues --- 0.34816 0.34882 0.34950 0.36280 0.37712 Eigenvalues --- 0.38691 0.39284 0.40524 0.42356 0.44238 Eigenvalues --- 0.50628 0.80719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 RFO step: Lambda=-9.49814546D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80828 0.31385 -0.06837 -0.05718 -0.00670 RFO-DIIS coefs: 0.00417 0.00595 Iteration 1 RMS(Cart)= 0.00035518 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87782 0.00001 0.00000 0.00002 0.00002 2.87784 R2 2.75371 -0.00007 -0.00005 -0.00012 -0.00017 2.75354 R3 2.07620 -0.00000 -0.00000 0.00002 0.00001 2.07622 R4 2.07620 0.00000 0.00001 0.00001 0.00002 2.07622 R5 2.72042 0.00000 0.00005 -0.00004 0.00002 2.72044 R6 2.55667 -0.00000 0.00005 -0.00006 -0.00000 2.55666 R7 2.56487 -0.00001 -0.00003 -0.00000 -0.00004 2.56484 R8 2.05760 -0.00000 0.00001 -0.00001 0.00000 2.05760 R9 2.74467 0.00002 0.00005 0.00003 0.00008 2.74475 R10 2.04846 -0.00000 0.00002 -0.00002 -0.00000 2.04846 R11 2.66558 -0.00005 0.00005 -0.00016 -0.00011 2.66547 R12 2.28176 -0.00001 -0.00002 -0.00000 -0.00002 2.28174 R13 2.55166 0.00001 -0.00002 0.00004 0.00002 2.55168 R14 2.04924 -0.00000 0.00000 -0.00002 -0.00001 2.04922 R15 1.92402 -0.00003 0.00000 -0.00004 -0.00004 1.92398 R16 1.92401 -0.00002 0.00007 -0.00010 -0.00003 1.92398 A1 2.06336 0.00001 0.00009 -0.00004 0.00005 2.06341 A2 1.89560 0.00001 -0.00003 0.00012 0.00009 1.89569 A3 1.89562 0.00001 0.00007 0.00001 0.00008 1.89570 A4 1.87864 -0.00002 -0.00002 -0.00016 -0.00017 1.87847 A5 1.87848 -0.00001 -0.00003 0.00001 -0.00002 1.87847 A6 1.83973 0.00000 -0.00010 0.00006 -0.00004 1.83969 A7 2.10327 0.00000 0.00016 -0.00007 0.00009 2.10335 A8 2.15158 -0.00000 -0.00013 0.00006 -0.00007 2.15151 A9 2.02834 0.00000 -0.00003 0.00001 -0.00002 2.02832 A10 2.11795 -0.00001 0.00004 -0.00005 -0.00001 2.11793 A11 2.07378 0.00000 -0.00004 0.00001 -0.00002 2.07376 A12 2.09146 0.00000 -0.00000 0.00004 0.00004 2.09149 A13 2.11988 0.00000 -0.00002 0.00004 0.00002 2.11989 A14 2.14015 0.00000 0.00005 0.00002 0.00007 2.14022 A15 2.02316 -0.00001 -0.00003 -0.00006 -0.00008 2.02308 A16 1.99905 0.00000 -0.00000 -0.00001 -0.00001 1.99904 A17 2.22871 -0.00002 0.00003 -0.00008 -0.00005 2.22866 A18 2.05542 0.00001 -0.00004 0.00009 0.00006 2.05548 A19 2.13685 0.00000 0.00001 -0.00000 0.00001 2.13686 A20 2.16431 -0.00000 -0.00000 0.00002 0.00002 2.16433 A21 2.17349 0.00000 0.00001 0.00004 0.00004 2.17353 A22 1.94539 -0.00000 -0.00001 -0.00006 -0.00006 1.94532 A23 1.93644 -0.00002 0.00004 -0.00013 -0.00009 1.93635 A24 1.93638 -0.00002 0.00002 -0.00002 -0.00000 1.93637 A25 1.87025 0.00002 -0.00011 0.00012 0.00002 1.87026 D1 -3.14094 0.00000 -0.00048 0.00023 -0.00025 -3.14119 D2 0.00077 0.00000 -0.00012 -0.00023 -0.00034 0.00042 D3 -0.99545 -0.00001 -0.00046 0.00009 -0.00037 -0.99582 D4 2.14626 -0.00001 -0.00010 -0.00036 -0.00046 2.14580 D5 0.99696 0.00000 -0.00056 0.00023 -0.00033 0.99662 D6 -2.14452 0.00000 -0.00020 -0.00022 -0.00042 -2.14495 D7 -1.03806 -0.00001 -0.00047 -0.00011 -0.00057 -1.03863 D8 1.03885 -0.00001 -0.00056 -0.00005 -0.00061 1.03824 D9 3.09115 -0.00001 -0.00048 -0.00011 -0.00059 3.09056 D10 -1.11513 -0.00001 -0.00057 -0.00005 -0.00063 -1.11576 D11 1.11582 0.00000 -0.00034 -0.00011 -0.00045 1.11537 D12 -3.09046 0.00000 -0.00043 -0.00005 -0.00048 -3.09094 D13 3.14140 0.00001 0.00033 -0.00010 0.00023 -3.14155 D14 0.00022 -0.00000 0.00023 -0.00036 -0.00014 0.00009 D15 -0.00029 0.00001 -0.00001 0.00033 0.00032 0.00002 D16 -3.14147 -0.00000 -0.00011 0.00006 -0.00005 -3.14152 D17 -3.14131 -0.00001 -0.00040 0.00012 -0.00028 -3.14159 D18 0.00004 -0.00000 -0.00009 0.00010 0.00001 0.00004 D19 0.00039 -0.00001 -0.00005 -0.00032 -0.00037 0.00002 D20 -3.14145 -0.00000 0.00026 -0.00034 -0.00008 -3.14153 D21 -0.00010 -0.00000 0.00002 -0.00002 -0.00000 -0.00010 D22 -3.14141 -0.00001 -0.00011 -0.00010 -0.00021 3.14156 D23 3.14108 0.00001 0.00013 0.00025 0.00037 3.14145 D24 -0.00024 0.00001 -0.00000 0.00016 0.00016 -0.00008 D25 0.00039 -0.00001 0.00002 -0.00029 -0.00027 0.00012 D26 -3.14120 -0.00000 -0.00010 -0.00019 -0.00028 -3.14148 D27 -3.14146 0.00000 0.00014 -0.00021 -0.00007 -3.14154 D28 0.00013 0.00000 0.00002 -0.00011 -0.00009 0.00005 D29 -0.00030 0.00000 -0.00008 0.00031 0.00023 -0.00007 D30 3.14128 0.00000 0.00003 0.00022 0.00025 3.14153 D31 -0.00009 0.00001 0.00009 -0.00000 0.00009 0.00000 D32 -3.14146 -0.00000 -0.00017 0.00001 -0.00016 3.14156 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001301 0.001800 YES RMS Displacement 0.000355 0.001200 YES Predicted change in Energy=-4.604747D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5229 -DE/DX = 0.0 ! ! R2 R(1,12) 1.4572 -DE/DX = -0.0001 ! ! R3 R(1,15) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0987 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4396 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3529 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3573 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0888 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4524 -DE/DX = 0.0 ! ! R10 R(4,10) 1.084 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4106 -DE/DX = 0.0 ! ! R12 R(5,9) 1.2075 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3503 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0844 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0181 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0181 -DE/DX = 0.0 ! ! A1 A(2,1,12) 118.2219 -DE/DX = 0.0 ! ! A2 A(2,1,15) 108.6099 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.611 -DE/DX = 0.0 ! ! A4 A(12,1,15) 107.6382 -DE/DX = 0.0 ! ! A5 A(12,1,16) 107.6291 -DE/DX = 0.0 ! ! A6 A(15,1,16) 105.4088 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5082 -DE/DX = 0.0 ! ! A8 A(1,2,7) 123.2767 -DE/DX = 0.0 ! ! A9 A(3,2,7) 116.2151 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.3494 -DE/DX = 0.0 ! ! A11 A(2,3,11) 118.819 -DE/DX = 0.0 ! ! A12 A(4,3,11) 119.8316 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.4601 -DE/DX = 0.0 ! ! A14 A(3,4,10) 122.6213 -DE/DX = 0.0 ! ! A15 A(5,4,10) 115.9186 -DE/DX = 0.0 ! ! A16 A(4,5,6) 114.5371 -DE/DX = 0.0 ! ! A17 A(4,5,9) 127.6958 -DE/DX = 0.0 ! ! A18 A(6,5,9) 117.7671 -DE/DX = 0.0 ! ! A19 A(5,6,7) 122.4326 -DE/DX = 0.0 ! ! A20 A(2,7,6) 124.0057 -DE/DX = 0.0 ! ! A21 A(2,7,8) 124.5318 -DE/DX = 0.0 ! ! A22 A(6,7,8) 111.4625 -DE/DX = 0.0 ! ! A23 A(1,12,13) 110.9497 -DE/DX = 0.0 ! ! A24 A(1,12,14) 110.9462 -DE/DX = 0.0 ! ! A25 A(13,12,14) 107.1573 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -179.9625 -DE/DX = 0.0 ! ! D2 D(12,1,2,7) 0.0439 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -57.035 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 122.9714 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 57.1213 -DE/DX = 0.0 ! ! D6 D(16,1,2,7) -122.8722 -DE/DX = 0.0 ! ! D7 D(2,1,12,13) -59.4763 -DE/DX = 0.0 ! ! D8 D(2,1,12,14) 59.5218 -DE/DX = 0.0 ! ! D9 D(15,1,12,13) 177.1097 -DE/DX = 0.0 ! ! D10 D(15,1,12,14) -63.8922 -DE/DX = 0.0 ! ! D11 D(16,1,12,13) 63.9316 -DE/DX = 0.0 ! ! D12 D(16,1,12,14) -177.0703 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -180.0108 -DE/DX = 0.0 ! ! D14 D(1,2,3,11) 0.0128 -DE/DX = 0.0 ! ! D15 D(7,2,3,4) -0.0168 -DE/DX = 0.0 ! ! D16 D(7,2,3,11) -179.9932 -DE/DX = 0.0 ! ! D17 D(1,2,7,6) -179.9837 -DE/DX = 0.0 ! ! D18 D(1,2,7,8) 0.0021 -DE/DX = 0.0 ! ! D19 D(3,2,7,6) 0.0224 -DE/DX = 0.0 ! ! D20 D(3,2,7,8) -179.9917 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -0.0056 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) 180.0102 -DE/DX = 0.0 ! ! D23 D(11,3,4,5) 179.9705 -DE/DX = 0.0 ! ! D24 D(11,3,4,10) -0.0137 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0222 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) -179.9775 -DE/DX = 0.0 ! ! D27 D(10,4,5,6) -179.9926 -DE/DX = 0.0 ! ! D28 D(10,4,5,9) 0.0077 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -0.0174 -DE/DX = 0.0 ! ! D30 D(9,5,6,7) 179.9823 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) -0.0051 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) 180.0075 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044086 0.054066 0.022012 2 6 0 -0.034033 0.049489 1.544849 3 6 0 1.208573 -0.030999 2.267246 4 6 0 1.237432 -0.036118 3.624202 5 6 0 0.017401 0.039408 4.408634 6 8 0 -1.166161 0.115871 3.645075 7 6 0 -1.157949 0.118529 2.294825 8 1 0 -2.162721 0.182996 1.892056 9 8 0 -0.087914 0.043553 5.611480 10 1 0 2.160834 -0.095834 4.188842 11 1 0 2.139531 -0.088232 1.705462 12 7 0 -1.329965 0.138025 -0.658359 13 1 0 -1.928546 -0.645117 -0.403384 14 1 0 -1.823663 0.990064 -0.399700 15 1 0 0.574181 0.891209 -0.330176 16 1 0 0.462486 -0.853256 -0.334703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522877 0.000000 3 C 2.572444 1.439585 0.000000 4 C 3.824421 2.438783 1.357273 0.000000 5 C 4.387077 2.864264 2.451406 1.452416 0.000000 6 O 3.793344 2.386854 2.749426 2.408484 1.410562 7 C 2.531901 1.352929 2.371402 2.743904 2.419896 8 H 2.828834 2.160947 3.398851 3.822222 3.332674 9 O 5.589650 4.066992 3.587525 2.390013 1.207455 10 H 4.716632 3.439369 2.145585 1.084000 2.158913 11 H 2.760876 2.183837 1.088834 2.120864 3.439021 12 N 1.457202 2.557616 3.877100 4.996217 5.244000 13 H 2.054509 2.804865 4.165444 5.159046 5.235533 14 H 2.054465 2.805125 4.165288 5.158986 5.235775 15 H 1.098680 2.143394 2.828343 4.115452 4.846843 16 H 1.098678 2.143407 2.828938 4.115967 4.847081 6 7 8 9 10 6 O 0.000000 7 C 1.350278 0.000000 8 H 2.017601 1.084411 0.000000 9 O 2.243790 3.485799 4.261265 0.000000 10 H 3.377779 3.827214 4.903682 2.664619 0.000000 11 H 3.838145 3.356110 4.314830 4.498428 2.483483 12 N 4.306608 2.958253 2.683304 6.392377 5.977936 13 H 4.189315 2.908145 2.451460 6.327779 6.173595 14 H 4.190075 2.909160 2.453256 6.327953 6.173338 15 H 4.408238 3.238508 3.595902 6.038225 4.890117 16 H 4.407985 3.237992 3.594995 6.038567 4.890862 11 12 13 14 15 11 H 0.000000 12 N 4.204312 0.000000 13 H 4.615908 1.018147 0.000000 14 H 4.615337 1.018142 1.638546 0.000000 15 H 2.748354 2.073827 2.937567 2.400887 0.000000 16 H 2.749548 2.073709 2.401056 2.937436 1.748043 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.350850 0.564859 -0.000140 2 6 0 -0.849560 0.309355 -0.000261 3 6 0 0.078994 1.409443 -0.000171 4 6 0 1.420227 1.201393 -0.000057 5 6 0 1.979383 -0.139076 0.000100 6 8 0 1.020624 -1.173710 -0.000375 7 6 0 -0.307524 -0.930247 -0.000582 8 1 0 -0.879765 -1.851380 -0.000815 9 8 0 3.145405 -0.452669 0.000585 10 1 0 2.137637 2.014029 0.000176 11 1 0 -0.311461 2.425860 0.000198 12 7 0 -3.245597 -0.585300 0.000601 13 1 0 -3.088087 -1.169578 -0.818199 14 1 0 -3.088283 -1.168295 0.820347 15 1 0 -2.601387 1.182101 0.873554 16 1 0 -2.601731 1.181030 -0.874489 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6512989 0.9903529 0.8242073 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21955 -19.12755 -14.33479 -10.31724 -10.27214 Alpha occ. eigenvalues -- -10.23653 -10.23112 -10.21488 -10.21316 -1.11488 Alpha occ. eigenvalues -- -1.02528 -0.90578 -0.84052 -0.77760 -0.70305 Alpha occ. eigenvalues -- -0.65104 -0.64091 -0.54299 -0.51719 -0.51350 Alpha occ. eigenvalues -- -0.48326 -0.46782 -0.45250 -0.43365 -0.42558 Alpha occ. eigenvalues -- -0.40592 -0.40587 -0.36077 -0.35769 -0.32406 Alpha occ. eigenvalues -- -0.27321 -0.25694 -0.23592 Alpha virt. eigenvalues -- -0.06063 0.00879 0.06123 0.09299 0.10510 Alpha virt. eigenvalues -- 0.11065 0.13775 0.13886 0.15714 0.17540 Alpha virt. eigenvalues -- 0.18468 0.20431 0.21944 0.27179 0.29754 Alpha virt. eigenvalues -- 0.30935 0.38328 0.42587 0.43247 0.48427 Alpha virt. eigenvalues -- 0.49956 0.53491 0.54494 0.54895 0.58002 Alpha virt. eigenvalues -- 0.58117 0.59266 0.62242 0.62794 0.63286 Alpha virt. eigenvalues -- 0.65644 0.67527 0.71043 0.71065 0.72089 Alpha virt. eigenvalues -- 0.78261 0.80516 0.81918 0.82405 0.86042 Alpha virt. eigenvalues -- 0.88308 0.89801 0.90924 0.91797 0.92687 Alpha virt. eigenvalues -- 0.94041 0.97550 0.99012 0.99328 1.05898 Alpha virt. eigenvalues -- 1.06272 1.07263 1.11304 1.15049 1.21345 Alpha virt. eigenvalues -- 1.22454 1.24221 1.31647 1.35867 1.40975 Alpha virt. eigenvalues -- 1.43797 1.45056 1.46323 1.50803 1.52320 Alpha virt. eigenvalues -- 1.55588 1.61904 1.66153 1.71560 1.73836 Alpha virt. eigenvalues -- 1.76672 1.79628 1.80913 1.82029 1.85829 Alpha virt. eigenvalues -- 1.90419 1.93020 1.97208 1.98222 2.01995 Alpha virt. eigenvalues -- 2.05591 2.07364 2.08062 2.12846 2.14132 Alpha virt. eigenvalues -- 2.17890 2.23511 2.24405 2.30105 2.33268 Alpha virt. eigenvalues -- 2.34895 2.35514 2.37732 2.47232 2.57186 Alpha virt. eigenvalues -- 2.60740 2.63872 2.65537 2.66769 2.72255 Alpha virt. eigenvalues -- 2.78846 2.79525 2.81754 2.93717 2.99959 Alpha virt. eigenvalues -- 3.19063 3.36513 3.76768 3.99191 4.06463 Alpha virt. eigenvalues -- 4.14582 4.23832 4.25917 4.37415 4.54159 Alpha virt. eigenvalues -- 4.63591 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.975709 0.332333 -0.043898 0.004378 0.000566 0.002919 2 C 0.332333 4.930932 0.404660 -0.002901 -0.019243 -0.016384 3 C -0.043898 0.404660 5.012557 0.478674 -0.021442 -0.016671 4 C 0.004378 -0.002901 0.478674 5.201582 0.397882 -0.078075 5 C 0.000566 -0.019243 -0.021442 0.397882 4.297339 0.203407 6 O 0.002919 -0.016384 -0.016671 -0.078075 0.203407 8.203678 7 C -0.046169 0.552116 -0.037418 -0.033720 -0.018673 0.263853 8 H -0.008102 -0.062687 0.006804 -0.000869 0.001447 -0.041894 9 O 0.000002 0.000623 0.003779 -0.072848 0.593416 -0.076850 10 H -0.000100 0.003337 -0.036666 0.355870 -0.029272 0.003202 11 H -0.005160 -0.053174 0.361126 -0.037808 0.002684 -0.000217 12 N 0.350484 -0.061181 0.003953 -0.000167 0.000012 0.000126 13 H -0.043792 -0.001566 0.000154 -0.000011 -0.000000 -0.000018 14 H -0.043811 -0.001543 0.000155 -0.000011 -0.000000 -0.000018 15 H 0.371490 -0.048971 -0.000243 -0.000141 -0.000000 -0.000022 16 H 0.371471 -0.048969 -0.000228 -0.000141 -0.000000 -0.000022 7 8 9 10 11 12 1 C -0.046169 -0.008102 0.000002 -0.000100 -0.005160 0.350484 2 C 0.552116 -0.062687 0.000623 0.003337 -0.053174 -0.061181 3 C -0.037418 0.006804 0.003779 -0.036666 0.361126 0.003953 4 C -0.033720 -0.000869 -0.072848 0.355870 -0.037808 -0.000167 5 C -0.018673 0.001447 0.593416 -0.029272 0.002684 0.000012 6 O 0.263853 -0.041894 -0.076850 0.003202 -0.000217 0.000126 7 C 4.877291 0.363604 0.001686 0.000607 0.006102 -0.006508 8 H 0.363604 0.573574 -0.000145 0.000027 -0.000149 0.014055 9 O 0.001686 -0.000145 8.016997 0.000019 -0.000070 0.000000 10 H 0.000607 0.000027 0.000019 0.543649 -0.005793 0.000001 11 H 0.006102 -0.000149 -0.000070 -0.005793 0.574866 0.000090 12 N -0.006508 0.014055 0.000000 0.000001 0.000090 6.835650 13 H 0.001848 0.003443 0.000000 -0.000000 0.000011 0.319762 14 H 0.001844 0.003430 0.000000 -0.000000 0.000011 0.319756 15 H 0.000489 0.000289 -0.000000 -0.000001 0.002465 -0.035697 16 H 0.000475 0.000291 -0.000000 -0.000001 0.002456 -0.035722 13 14 15 16 1 C -0.043792 -0.043811 0.371490 0.371471 2 C -0.001566 -0.001543 -0.048971 -0.048969 3 C 0.000154 0.000155 -0.000243 -0.000228 4 C -0.000011 -0.000011 -0.000141 -0.000141 5 C -0.000000 -0.000000 -0.000000 -0.000000 6 O -0.000018 -0.000018 -0.000022 -0.000022 7 C 0.001848 0.001844 0.000489 0.000475 8 H 0.003443 0.003430 0.000289 0.000291 9 O 0.000000 0.000000 -0.000000 -0.000000 10 H -0.000000 -0.000000 -0.000001 -0.000001 11 H 0.000011 0.000011 0.002465 0.002456 12 N 0.319762 0.319756 -0.035697 -0.035722 13 H 0.451855 -0.037131 0.006685 -0.006142 14 H -0.037131 0.451881 -0.006150 0.006689 15 H 0.006685 -0.006150 0.580714 -0.036953 16 H -0.006142 0.006689 -0.036953 0.580725 Mulliken charges: 1 1 C -0.218321 2 C 0.092616 3 C -0.115295 4 C -0.211693 5 C 0.591878 6 O -0.447014 7 C 0.072574 8 H 0.146883 9 O -0.466609 10 H 0.165121 11 H 0.152559 12 N -0.704615 13 H 0.304901 14 H 0.304899 15 H 0.166045 16 H 0.166072 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.113796 2 C 0.092616 3 C 0.037264 4 C -0.046572 5 C 0.591878 6 O -0.447014 7 C 0.219457 9 O -0.466609 12 N -0.094814 Electronic spatial extent (au): = 1331.5272 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4895 Y= 1.3047 Z= -0.0001 Tot= 3.7254 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.0545 YY= -46.0697 ZZ= -50.5152 XY= 6.5444 XZ= -0.0046 YZ= 0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5081 YY= 9.4768 ZZ= 5.0313 XY= 6.5444 XZ= -0.0046 YZ= 0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9646 YYY= -3.0896 ZZZ= 0.0087 XYY= -7.2613 XXY= 6.1676 XXZ= -0.0047 XZZ= -2.3490 YZZ= -5.4483 YYZ= 0.0018 XYZ= 0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1654.0155 YYYY= -303.9010 ZZZZ= -57.6753 XXXY= 36.3595 XXXZ= -0.0489 YYYX= 16.6894 YYYZ= 0.0126 ZZZX= -0.0142 ZZZY= -0.0056 XXYY= -244.1843 XXZZ= -204.0009 YYZZ= -64.7456 XXYZ= 0.0016 YYXZ= 0.0017 ZZXY= 0.7154 N-N= 4.242831693146D+02 E-N=-1.869633566033D+03 KE= 4.340266262298D+02 B after Tr= -0.052479 -0.074524 0.032423 Rot= 0.999809 0.000426 -0.004746 -0.018973 Ang= 2.24 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 O,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 O,5,B8,4,A7,3,D6,0 H,4,B9,3,A8,2,D7,0 H,3,B10,2,A9,7,D8,0 N,1,B11,2,A10,3,D9,0 H,12,B12,1,A11,2,D10,0 H,12,B13,1,A12,2,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.52287714 B2=1.43958539 B3=1.35727263 B4=1.45241604 B5=1.41056228 B6=1.3529291 B7=1.08441051 B8=1.20745464 B9=1.08399951 B10=1.088834 B11=1.45720189 B12=1.01814674 B13=1.01814225 B14=1.09868018 B15=1.09867841 A1=120.50823015 A2=121.34942366 A3=121.46011673 A4=114.53706572 A5=116.21506009 A6=124.53183417 A7=127.69583888 A8=122.62129636 A9=118.81896972 A10=118.22194237 A11=110.9496797 A12=110.94622437 A13=108.60986814 A14=108.61103642 D1=179.98917231 D2=-0.00558262 D3=0.02215839 D4=-0.01681409 D5=-179.99168419 D6=-179.97754115 D7=-179.98977931 D8=-179.99317832 D9=-179.96251206 D10=-59.47628165 D11=59.52183608 D12=-57.03502159 D13=57.12134554 1\1\GINC-COMPUTE-2-48\FOpt\RB3LYP\6-31G(d)\C6H7N1O2\AVANAARTSEN\09-Apr -2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H7O2N\\0,1\C, -0.0440858775,0.0540659274,0.022011931\C,-0.0340328396,0.0494885351,1. 5448490115\C,1.2085733263,-0.0309994711,2.267246193\C,1.2374320436,-0. 0361178626,3.6242023382\C,0.0174010693,0.0394075099,4.4086337897\O,-1. 1661605017,0.1158709156,3.6450754767\C,-1.1579486582,0.1185293236,2.29 48248391\H,-2.162721013,0.1829962558,1.8920560636\O,-0.087913594,0.043 5525813,5.61147973\H,2.1608339892,-0.0958341188,4.1888418346\H,2.13953 10218,-0.0882324701,1.7054618664\N,-1.3299645849,0.1380247392,-0.65835 87155\H,-1.9285459189,-0.6451171721,-0.4033843675\H,-1.8236628341,0.99 00642097,-0.399699819\H,0.5741806308,0.8912088435,-0.33017609\H,0.4624 85849,-0.8532564047,-0.3347029706\\Version=ES64L-G16RevB.01\State=1-A\ HF=-438.0235865\RMSD=3.574e-09\RMSF=1.920e-05\Dipole=0.2656175,-0.0132 549,-1.44136\Quadrupole=8.1565111,3.7586978,-11.9152089,-0.2831677,1.5 054569,-0.0597521\PG=C01 [X(C6H7N1O2)]\\@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 24 minutes 44.0 seconds. Elapsed time: 0 days 0 hours 24 minutes 42.4 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 9 14:31:30 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=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-5066/610478/Gau-32062.chk" ------- C6H7O2N ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0440858775,0.0540659274,0.022011931 C,0,-0.0340328396,0.0494885351,1.5448490115 C,0,1.2085733263,-0.0309994711,2.267246193 C,0,1.2374320436,-0.0361178626,3.6242023382 C,0,0.0174010693,0.0394075099,4.4086337897 O,0,-1.1661605017,0.1158709156,3.6450754767 C,0,-1.1579486582,0.1185293236,2.2948248391 H,0,-2.162721013,0.1829962558,1.8920560636 O,0,-0.087913594,0.0435525813,5.61147973 H,0,2.1608339892,-0.0958341188,4.1888418346 H,0,2.1395310218,-0.0882324701,1.7054618664 N,0,-1.3299645849,0.1380247392,-0.6583587155 H,0,-1.9285459189,-0.6451171721,-0.4033843675 H,0,-1.8236628341,0.9900642097,-0.399699819 H,0,0.5741806308,0.8912088435,-0.33017609 H,0,0.462485849,-0.8532564047,-0.3347029706 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5229 calculate D2E/DX2 analytically ! ! R2 R(1,12) 1.4572 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0987 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0987 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4396 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3529 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3573 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.0888 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4524 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.084 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4106 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.2075 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3503 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.0844 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0181 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0181 calculate D2E/DX2 analytically ! ! A1 A(2,1,12) 118.2219 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 108.6099 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 108.611 calculate D2E/DX2 analytically ! ! A4 A(12,1,15) 107.6382 calculate D2E/DX2 analytically ! ! A5 A(12,1,16) 107.6291 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 105.4088 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.5082 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 123.2767 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 116.2151 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.3494 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 118.819 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 119.8316 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 121.4601 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 122.6213 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 115.9186 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 114.5371 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 127.6958 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 117.7671 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 122.4326 calculate D2E/DX2 analytically ! ! A20 A(2,7,6) 124.0057 calculate D2E/DX2 analytically ! ! A21 A(2,7,8) 124.5318 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 111.4625 calculate D2E/DX2 analytically ! ! A23 A(1,12,13) 110.9497 calculate D2E/DX2 analytically ! ! A24 A(1,12,14) 110.9462 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 107.1573 calculate D2E/DX2 analytically ! ! D1 D(12,1,2,3) -179.9625 calculate D2E/DX2 analytically ! ! D2 D(12,1,2,7) 0.0439 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -57.035 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) 122.9714 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) 57.1213 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,7) -122.8722 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,13) -59.4763 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,14) 59.5218 calculate D2E/DX2 analytically ! ! D9 D(15,1,12,13) 177.1097 calculate D2E/DX2 analytically ! ! D10 D(15,1,12,14) -63.8922 calculate D2E/DX2 analytically ! ! D11 D(16,1,12,13) 63.9316 calculate D2E/DX2 analytically ! ! D12 D(16,1,12,14) -177.0703 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 179.9892 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,11) 0.0128 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,4) -0.0168 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,11) -179.9932 calculate D2E/DX2 analytically ! ! D17 D(1,2,7,6) -179.9837 calculate D2E/DX2 analytically ! ! D18 D(1,2,7,8) 0.0021 calculate D2E/DX2 analytically ! ! D19 D(3,2,7,6) 0.0224 calculate D2E/DX2 analytically ! ! D20 D(3,2,7,8) -179.9917 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -0.0056 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,10) -179.9898 calculate D2E/DX2 analytically ! ! D23 D(11,3,4,5) 179.9705 calculate D2E/DX2 analytically ! ! D24 D(11,3,4,10) -0.0137 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 0.0222 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,9) -179.9775 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,6) -179.9926 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,9) 0.0077 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,7) -0.0174 calculate D2E/DX2 analytically ! ! D30 D(9,5,6,7) 179.9823 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,2) -0.0051 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,8) -179.9925 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 -0.044086 0.054066 0.022012 2 6 0 -0.034033 0.049489 1.544849 3 6 0 1.208573 -0.030999 2.267246 4 6 0 1.237432 -0.036118 3.624202 5 6 0 0.017401 0.039408 4.408634 6 8 0 -1.166161 0.115871 3.645075 7 6 0 -1.157949 0.118529 2.294825 8 1 0 -2.162721 0.182996 1.892056 9 8 0 -0.087914 0.043553 5.611480 10 1 0 2.160834 -0.095834 4.188842 11 1 0 2.139531 -0.088232 1.705462 12 7 0 -1.329965 0.138025 -0.658359 13 1 0 -1.928546 -0.645117 -0.403384 14 1 0 -1.823663 0.990064 -0.399700 15 1 0 0.574181 0.891209 -0.330176 16 1 0 0.462486 -0.853256 -0.334703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522877 0.000000 3 C 2.572444 1.439585 0.000000 4 C 3.824421 2.438783 1.357273 0.000000 5 C 4.387077 2.864264 2.451406 1.452416 0.000000 6 O 3.793344 2.386854 2.749426 2.408484 1.410562 7 C 2.531901 1.352929 2.371402 2.743904 2.419896 8 H 2.828834 2.160947 3.398851 3.822222 3.332674 9 O 5.589650 4.066992 3.587525 2.390013 1.207455 10 H 4.716632 3.439369 2.145585 1.084000 2.158913 11 H 2.760876 2.183837 1.088834 2.120864 3.439021 12 N 1.457202 2.557616 3.877100 4.996217 5.244000 13 H 2.054509 2.804865 4.165444 5.159046 5.235533 14 H 2.054465 2.805125 4.165288 5.158986 5.235775 15 H 1.098680 2.143394 2.828343 4.115452 4.846843 16 H 1.098678 2.143407 2.828938 4.115967 4.847081 6 7 8 9 10 6 O 0.000000 7 C 1.350278 0.000000 8 H 2.017601 1.084411 0.000000 9 O 2.243790 3.485799 4.261265 0.000000 10 H 3.377779 3.827214 4.903682 2.664619 0.000000 11 H 3.838145 3.356110 4.314830 4.498428 2.483483 12 N 4.306608 2.958253 2.683304 6.392377 5.977936 13 H 4.189315 2.908145 2.451460 6.327779 6.173595 14 H 4.190075 2.909160 2.453256 6.327953 6.173338 15 H 4.408238 3.238508 3.595902 6.038225 4.890117 16 H 4.407985 3.237992 3.594995 6.038567 4.890862 11 12 13 14 15 11 H 0.000000 12 N 4.204312 0.000000 13 H 4.615908 1.018147 0.000000 14 H 4.615337 1.018142 1.638546 0.000000 15 H 2.748354 2.073827 2.937567 2.400887 0.000000 16 H 2.749548 2.073709 2.401056 2.937436 1.748043 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.350850 0.564859 -0.000140 2 6 0 -0.849560 0.309355 -0.000261 3 6 0 0.078994 1.409443 -0.000171 4 6 0 1.420227 1.201393 -0.000057 5 6 0 1.979383 -0.139076 0.000100 6 8 0 1.020624 -1.173710 -0.000375 7 6 0 -0.307524 -0.930247 -0.000582 8 1 0 -0.879765 -1.851380 -0.000815 9 8 0 3.145405 -0.452669 0.000585 10 1 0 2.137637 2.014029 0.000176 11 1 0 -0.311461 2.425860 0.000198 12 7 0 -3.245597 -0.585300 0.000601 13 1 0 -3.088087 -1.169578 -0.818199 14 1 0 -3.088283 -1.168295 0.820347 15 1 0 -2.601387 1.182101 0.873554 16 1 0 -2.601731 1.181030 -0.874489 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6512989 0.9903529 0.8242073 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.2831693146 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 9.11D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-5066/610478/Gau-32062.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=64134385. 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) = -438.023586474 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 149 NOA= 33 NOB= 33 NVA= 116 NVB= 116 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=64141114. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 7.51D-15 1.96D-09 XBig12= 1.32D+02 6.85D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.51D-15 1.96D-09 XBig12= 3.19D+01 1.17D+00. 48 vectors produced by pass 2 Test12= 7.51D-15 1.96D-09 XBig12= 3.55D-01 1.02D-01. 48 vectors produced by pass 3 Test12= 7.51D-15 1.96D-09 XBig12= 1.78D-03 5.58D-03. 48 vectors produced by pass 4 Test12= 7.51D-15 1.96D-09 XBig12= 2.39D-06 2.12D-04. 34 vectors produced by pass 5 Test12= 7.51D-15 1.96D-09 XBig12= 2.05D-09 7.42D-06. 8 vectors produced by pass 6 Test12= 7.51D-15 1.96D-09 XBig12= 1.69D-12 2.24D-07. 2 vectors produced by pass 7 Test12= 7.51D-15 1.96D-09 XBig12= 1.14D-15 4.94D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 284 with 51 vectors. Isotropic polarizability for W= 0.000000 72.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21955 -19.12755 -14.33479 -10.31724 -10.27214 Alpha occ. eigenvalues -- -10.23653 -10.23112 -10.21488 -10.21316 -1.11488 Alpha occ. eigenvalues -- -1.02528 -0.90578 -0.84052 -0.77760 -0.70305 Alpha occ. eigenvalues -- -0.65104 -0.64091 -0.54299 -0.51719 -0.51350 Alpha occ. eigenvalues -- -0.48326 -0.46782 -0.45250 -0.43365 -0.42558 Alpha occ. eigenvalues -- -0.40592 -0.40587 -0.36077 -0.35769 -0.32406 Alpha occ. eigenvalues -- -0.27321 -0.25694 -0.23592 Alpha virt. eigenvalues -- -0.06063 0.00879 0.06123 0.09299 0.10510 Alpha virt. eigenvalues -- 0.11065 0.13775 0.13886 0.15714 0.17540 Alpha virt. eigenvalues -- 0.18468 0.20431 0.21944 0.27179 0.29754 Alpha virt. eigenvalues -- 0.30935 0.38328 0.42587 0.43247 0.48427 Alpha virt. eigenvalues -- 0.49956 0.53491 0.54494 0.54895 0.58002 Alpha virt. eigenvalues -- 0.58117 0.59266 0.62242 0.62794 0.63286 Alpha virt. eigenvalues -- 0.65644 0.67527 0.71043 0.71065 0.72089 Alpha virt. eigenvalues -- 0.78261 0.80516 0.81918 0.82405 0.86042 Alpha virt. eigenvalues -- 0.88308 0.89801 0.90924 0.91797 0.92687 Alpha virt. eigenvalues -- 0.94041 0.97550 0.99012 0.99328 1.05898 Alpha virt. eigenvalues -- 1.06272 1.07263 1.11304 1.15049 1.21345 Alpha virt. eigenvalues -- 1.22454 1.24221 1.31647 1.35867 1.40975 Alpha virt. eigenvalues -- 1.43797 1.45056 1.46323 1.50803 1.52320 Alpha virt. eigenvalues -- 1.55588 1.61904 1.66153 1.71560 1.73836 Alpha virt. eigenvalues -- 1.76672 1.79628 1.80913 1.82029 1.85829 Alpha virt. eigenvalues -- 1.90419 1.93020 1.97208 1.98222 2.01995 Alpha virt. eigenvalues -- 2.05591 2.07364 2.08062 2.12846 2.14132 Alpha virt. eigenvalues -- 2.17890 2.23511 2.24405 2.30105 2.33268 Alpha virt. eigenvalues -- 2.34895 2.35514 2.37732 2.47232 2.57186 Alpha virt. eigenvalues -- 2.60740 2.63872 2.65537 2.66769 2.72255 Alpha virt. eigenvalues -- 2.78846 2.79525 2.81754 2.93717 2.99959 Alpha virt. eigenvalues -- 3.19063 3.36513 3.76768 3.99191 4.06463 Alpha virt. eigenvalues -- 4.14582 4.23832 4.25917 4.37415 4.54159 Alpha virt. eigenvalues -- 4.63591 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.975710 0.332333 -0.043898 0.004378 0.000566 0.002919 2 C 0.332333 4.930932 0.404660 -0.002901 -0.019243 -0.016384 3 C -0.043898 0.404660 5.012556 0.478674 -0.021442 -0.016671 4 C 0.004378 -0.002901 0.478674 5.201582 0.397882 -0.078075 5 C 0.000566 -0.019243 -0.021442 0.397882 4.297339 0.203407 6 O 0.002919 -0.016384 -0.016671 -0.078075 0.203407 8.203679 7 C -0.046169 0.552116 -0.037418 -0.033720 -0.018673 0.263853 8 H -0.008102 -0.062687 0.006804 -0.000869 0.001447 -0.041894 9 O 0.000002 0.000623 0.003779 -0.072848 0.593416 -0.076850 10 H -0.000100 0.003337 -0.036666 0.355870 -0.029272 0.003202 11 H -0.005160 -0.053174 0.361126 -0.037808 0.002684 -0.000217 12 N 0.350484 -0.061181 0.003953 -0.000167 0.000012 0.000126 13 H -0.043792 -0.001566 0.000154 -0.000011 -0.000000 -0.000018 14 H -0.043811 -0.001543 0.000155 -0.000011 -0.000000 -0.000018 15 H 0.371490 -0.048971 -0.000243 -0.000141 -0.000000 -0.000022 16 H 0.371471 -0.048968 -0.000228 -0.000141 -0.000000 -0.000022 7 8 9 10 11 12 1 C -0.046169 -0.008102 0.000002 -0.000100 -0.005160 0.350484 2 C 0.552116 -0.062687 0.000623 0.003337 -0.053174 -0.061181 3 C -0.037418 0.006804 0.003779 -0.036666 0.361126 0.003953 4 C -0.033720 -0.000869 -0.072848 0.355870 -0.037808 -0.000167 5 C -0.018673 0.001447 0.593416 -0.029272 0.002684 0.000012 6 O 0.263853 -0.041894 -0.076850 0.003202 -0.000217 0.000126 7 C 4.877291 0.363604 0.001686 0.000607 0.006102 -0.006508 8 H 0.363604 0.573574 -0.000145 0.000027 -0.000149 0.014055 9 O 0.001686 -0.000145 8.016997 0.000019 -0.000070 0.000000 10 H 0.000607 0.000027 0.000019 0.543649 -0.005793 0.000001 11 H 0.006102 -0.000149 -0.000070 -0.005793 0.574866 0.000090 12 N -0.006508 0.014055 0.000000 0.000001 0.000090 6.835650 13 H 0.001848 0.003443 0.000000 -0.000000 0.000011 0.319762 14 H 0.001844 0.003430 0.000000 -0.000000 0.000011 0.319756 15 H 0.000489 0.000289 -0.000000 -0.000001 0.002465 -0.035697 16 H 0.000475 0.000291 -0.000000 -0.000001 0.002456 -0.035722 13 14 15 16 1 C -0.043792 -0.043811 0.371490 0.371471 2 C -0.001566 -0.001543 -0.048971 -0.048968 3 C 0.000154 0.000155 -0.000243 -0.000228 4 C -0.000011 -0.000011 -0.000141 -0.000141 5 C -0.000000 -0.000000 -0.000000 -0.000000 6 O -0.000018 -0.000018 -0.000022 -0.000022 7 C 0.001848 0.001844 0.000489 0.000475 8 H 0.003443 0.003430 0.000289 0.000291 9 O 0.000000 0.000000 -0.000000 -0.000000 10 H -0.000000 -0.000000 -0.000001 -0.000001 11 H 0.000011 0.000011 0.002465 0.002456 12 N 0.319762 0.319756 -0.035697 -0.035722 13 H 0.451855 -0.037131 0.006685 -0.006142 14 H -0.037131 0.451881 -0.006150 0.006689 15 H 0.006685 -0.006150 0.580714 -0.036953 16 H -0.006142 0.006689 -0.036953 0.580724 Mulliken charges: 1 1 C -0.218322 2 C 0.092616 3 C -0.115295 4 C -0.211694 5 C 0.591878 6 O -0.447015 7 C 0.072574 8 H 0.146883 9 O -0.466609 10 H 0.165121 11 H 0.152559 12 N -0.704615 13 H 0.304901 14 H 0.304899 15 H 0.166045 16 H 0.166072 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.113796 2 C 0.092616 3 C 0.037264 4 C -0.046573 5 C 0.591878 6 O -0.447015 7 C 0.219457 9 O -0.466609 12 N -0.094814 APT charges: 1 1 C 0.446476 2 C -0.248059 3 C 0.251636 4 C -0.264825 5 C 1.047701 6 O -0.582244 7 C 0.288697 8 H 0.049224 9 O -0.798671 10 H 0.050934 11 H 0.032180 12 N -0.488371 13 H 0.155211 14 H 0.155180 15 H -0.047503 16 H -0.047566 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.351407 2 C -0.248059 3 C 0.283816 4 C -0.213891 5 C 1.047701 6 O -0.582244 7 C 0.337921 9 O -0.798671 12 N -0.177980 Electronic spatial extent (au): = 1331.5272 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4895 Y= 1.3047 Z= -0.0001 Tot= 3.7254 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.0546 YY= -46.0697 ZZ= -50.5152 XY= 6.5444 XZ= -0.0046 YZ= 0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.5081 YY= 9.4768 ZZ= 5.0313 XY= 6.5444 XZ= -0.0046 YZ= 0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9645 YYY= -3.0896 ZZZ= 0.0087 XYY= -7.2613 XXY= 6.1676 XXZ= -0.0047 XZZ= -2.3490 YZZ= -5.4483 YYZ= 0.0018 XYZ= 0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1654.0156 YYYY= -303.9010 ZZZZ= -57.6753 XXXY= 36.3595 XXXZ= -0.0488 YYYX= 16.6894 YYYZ= 0.0126 ZZZX= -0.0142 ZZZY= -0.0056 XXYY= -244.1843 XXZZ= -204.0009 YYZZ= -64.7456 XXYZ= 0.0016 YYXZ= 0.0017 ZZXY= 0.7154 N-N= 4.242831693146D+02 E-N=-1.869633567928D+03 KE= 4.340266276676D+02 Exact polarizability: 103.827 -0.005 74.358 0.007 0.004 37.854 Approx polarizability: 165.312 -6.020 124.371 0.019 0.010 56.674 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.0384 -3.0110 0.0008 0.0009 0.0009 1.4706 Low frequencies --- 69.9730 107.7077 192.2637 Diagonal vibrational polarizability: 21.9260806 6.8121269 30.4162270 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 69.9668 107.7075 192.2637 Red. masses -- 3.2590 3.6093 4.8380 Frc consts -- 0.0094 0.0247 0.1054 IR Inten -- 0.9697 3.3583 5.6660 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.13 0.00 0.00 0.23 -0.04 -0.01 -0.00 2 6 -0.00 -0.00 -0.11 0.00 0.00 -0.02 -0.01 0.20 -0.00 3 6 -0.00 -0.00 0.01 0.00 0.00 -0.14 0.06 0.14 -0.00 4 6 -0.00 0.00 0.08 0.00 0.00 -0.17 0.05 0.02 0.00 5 6 -0.00 0.00 0.04 -0.00 -0.00 0.01 -0.06 -0.04 0.00 6 8 0.00 0.00 -0.14 -0.00 0.00 -0.15 -0.13 0.05 0.00 7 6 0.00 0.00 -0.18 -0.00 0.00 -0.09 -0.09 0.17 0.00 8 1 0.00 -0.00 -0.27 -0.00 0.00 -0.09 -0.16 0.22 0.00 9 8 -0.00 -0.00 0.14 -0.00 -0.00 0.27 -0.09 -0.16 -0.00 10 1 -0.00 0.00 0.19 0.00 -0.00 -0.23 0.12 -0.05 0.00 11 1 -0.00 -0.00 0.06 0.00 0.00 -0.20 0.16 0.18 -0.00 12 7 0.00 0.00 0.26 0.00 -0.00 0.00 0.27 -0.26 0.00 13 1 -0.14 -0.18 0.37 -0.04 0.20 -0.15 0.43 -0.21 -0.00 14 1 0.14 0.18 0.37 0.05 -0.20 -0.15 0.43 -0.21 -0.00 15 1 0.05 0.27 -0.31 0.11 -0.26 0.45 -0.18 -0.08 0.00 16 1 -0.05 -0.27 -0.31 -0.11 0.26 0.45 -0.18 -0.08 -0.00 4 5 6 A A A Frequencies -- 263.7613 344.2175 369.8203 Red. masses -- 2.9432 1.6726 5.7076 Frc consts -- 0.1206 0.1168 0.4599 IR Inten -- 1.8146 49.1087 3.6073 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.06 -0.00 -0.00 0.04 0.22 0.12 -0.00 2 6 0.00 0.00 0.25 -0.00 0.00 -0.02 0.07 -0.09 0.00 3 6 0.00 0.00 0.14 0.00 0.00 -0.13 -0.09 -0.02 -0.00 4 6 0.00 0.00 -0.18 0.00 0.00 0.13 -0.14 -0.02 0.00 5 6 -0.00 -0.00 -0.08 0.00 0.00 0.04 -0.20 -0.03 -0.00 6 8 -0.00 0.00 -0.14 0.00 0.00 -0.10 -0.05 -0.17 -0.00 7 6 -0.00 0.00 0.08 0.00 0.00 0.07 -0.05 -0.14 0.00 8 1 -0.00 0.00 0.04 0.00 0.00 0.25 -0.10 -0.10 0.00 9 8 -0.00 -0.00 0.10 0.00 -0.00 -0.02 -0.15 0.20 -0.00 10 1 0.00 0.00 -0.32 0.00 0.00 0.21 -0.07 -0.09 0.00 11 1 0.00 0.00 0.21 0.00 0.00 -0.28 -0.20 -0.07 -0.00 12 7 0.00 -0.00 -0.06 -0.00 -0.00 -0.04 0.32 0.11 -0.00 13 1 0.31 -0.25 0.17 0.45 -0.30 0.26 0.41 0.12 0.01 14 1 -0.31 0.25 0.17 -0.45 0.31 0.26 0.41 0.12 -0.01 15 1 -0.22 0.19 -0.26 -0.01 -0.09 0.09 0.26 0.14 0.00 16 1 0.22 -0.19 -0.26 0.01 0.09 0.09 0.26 0.14 -0.00 7 8 9 A A A Frequencies -- 394.7213 485.7189 505.7386 Red. masses -- 1.8797 6.1047 2.2943 Frc consts -- 0.1726 0.8486 0.3457 IR Inten -- 15.8270 1.4434 7.9718 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.04 -0.11 -0.01 0.00 0.00 -0.00 0.02 2 6 -0.00 -0.00 0.07 0.02 0.17 -0.00 0.00 -0.00 0.22 3 6 0.00 -0.00 -0.08 0.12 0.13 -0.00 0.00 0.00 -0.10 4 6 0.00 0.00 0.08 0.04 -0.21 0.00 -0.00 0.00 0.05 5 6 0.00 0.00 0.02 -0.03 -0.21 -0.00 -0.00 -0.00 0.16 6 8 0.00 0.00 -0.15 -0.01 -0.27 -0.00 -0.00 -0.00 0.03 7 6 0.00 -0.00 0.17 -0.03 0.13 0.00 0.00 0.00 -0.15 8 1 -0.00 -0.00 0.31 -0.22 0.25 0.00 -0.00 0.00 -0.56 9 8 0.00 -0.00 -0.00 0.12 0.33 0.00 -0.00 0.00 -0.07 10 1 -0.00 0.00 0.11 0.26 -0.41 0.00 0.00 -0.00 -0.37 11 1 0.00 0.00 -0.22 0.34 0.22 0.00 -0.00 0.00 -0.60 12 7 -0.00 0.00 0.03 -0.10 -0.06 0.00 -0.00 0.00 -0.00 13 1 -0.41 0.30 -0.27 -0.13 -0.06 -0.00 -0.00 0.03 -0.02 14 1 0.41 -0.30 -0.27 -0.13 -0.06 0.00 0.00 -0.03 -0.02 15 1 -0.06 0.15 -0.17 -0.17 -0.04 -0.00 -0.13 0.11 -0.09 16 1 0.06 -0.15 -0.17 -0.17 -0.04 0.00 0.13 -0.11 -0.09 10 11 12 A A A Frequencies -- 525.4667 633.4980 729.3049 Red. masses -- 4.7349 7.4634 3.5991 Frc consts -- 0.7703 1.7647 1.1279 IR Inten -- 1.5272 3.0326 3.4083 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.22 -0.00 0.07 -0.08 0.00 0.00 -0.00 -0.06 2 6 -0.21 -0.03 0.00 0.05 -0.08 -0.00 0.00 0.00 -0.16 3 6 -0.05 -0.23 -0.00 0.32 -0.21 -0.00 0.00 0.00 0.18 4 6 -0.02 -0.15 -0.00 0.35 0.09 0.00 0.00 0.00 -0.11 5 6 0.17 -0.01 0.00 -0.05 0.11 0.00 -0.00 -0.00 0.35 6 8 -0.04 0.08 -0.00 -0.26 0.14 -0.00 0.00 0.00 -0.11 7 6 -0.11 -0.02 -0.00 -0.27 -0.16 -0.00 0.00 -0.00 0.11 8 1 0.04 -0.11 -0.00 -0.25 -0.18 -0.00 -0.00 -0.00 0.04 9 8 0.21 0.06 0.00 -0.06 0.19 -0.00 0.00 0.00 -0.09 10 1 -0.19 0.00 -0.00 0.36 0.07 0.00 0.00 -0.00 -0.77 11 1 0.05 -0.19 -0.00 0.27 -0.23 -0.00 -0.00 0.00 -0.10 12 7 0.12 0.00 -0.00 -0.04 -0.04 0.00 -0.00 -0.00 0.01 13 1 0.46 0.06 0.02 -0.19 -0.06 -0.01 -0.06 -0.08 0.05 14 1 0.46 0.06 -0.02 -0.19 -0.06 0.01 0.06 0.08 0.05 15 1 -0.21 0.19 0.01 0.05 -0.08 -0.00 0.15 -0.18 0.11 16 1 -0.21 0.19 -0.01 0.05 -0.08 0.00 -0.15 0.18 0.11 13 14 15 A A A Frequencies -- 744.7318 779.4765 831.2487 Red. masses -- 3.8308 5.7487 1.7818 Frc consts -- 1.2518 2.0579 0.7254 IR Inten -- 68.8074 19.4420 38.5853 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.17 0.00 -0.04 0.03 -0.00 -0.00 0.00 0.07 2 6 -0.01 0.05 -0.00 -0.02 -0.03 0.00 0.00 -0.00 0.02 3 6 -0.10 -0.03 -0.00 0.11 -0.12 -0.00 0.00 0.00 -0.07 4 6 -0.13 -0.19 -0.00 0.01 -0.27 0.00 0.00 0.00 -0.14 5 6 0.06 -0.07 0.00 -0.24 -0.12 -0.00 -0.00 0.00 0.18 6 8 -0.12 0.17 -0.00 0.17 0.29 0.00 0.00 -0.00 -0.01 7 6 -0.07 0.12 -0.00 0.17 0.09 0.00 0.00 -0.00 -0.07 8 1 -0.13 0.16 0.00 0.48 -0.10 -0.00 -0.00 -0.00 0.29 9 8 0.11 0.02 0.00 -0.21 0.07 -0.00 0.00 -0.00 -0.05 10 1 -0.20 -0.13 0.00 0.19 -0.44 0.00 -0.00 -0.00 0.63 11 1 0.00 0.01 0.00 0.29 -0.06 0.00 0.00 -0.00 0.49 12 7 0.09 0.04 -0.00 -0.04 -0.00 0.00 -0.00 -0.00 -0.00 13 1 -0.51 -0.00 -0.06 0.17 0.00 0.02 0.12 0.11 -0.06 14 1 -0.51 -0.00 0.06 0.17 0.00 -0.02 -0.12 -0.11 -0.06 15 1 0.24 -0.12 -0.02 -0.01 0.04 0.00 -0.10 0.22 -0.12 16 1 0.24 -0.12 0.02 -0.01 0.04 -0.00 0.10 -0.22 -0.12 16 17 18 A A A Frequencies -- 879.5155 881.6217 929.3838 Red. masses -- 1.2909 1.8108 1.3968 Frc consts -- 0.5883 0.8292 0.7109 IR Inten -- 0.4879 281.3165 3.2701 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.07 -0.12 0.02 -0.00 -0.00 -0.00 -0.10 2 6 -0.00 0.00 -0.05 -0.04 0.01 0.00 -0.00 -0.00 0.11 3 6 0.00 -0.00 0.05 0.02 -0.06 -0.00 0.00 -0.00 -0.00 4 6 0.00 0.00 0.06 0.03 0.02 -0.00 0.00 0.00 -0.01 5 6 -0.00 0.00 -0.03 -0.02 0.03 0.00 -0.00 -0.00 0.02 6 8 0.00 -0.00 0.01 0.05 -0.04 -0.00 0.00 -0.00 0.01 7 6 0.00 0.00 -0.11 0.04 0.01 0.00 0.00 0.00 -0.11 8 1 -0.00 -0.00 0.67 0.02 0.02 -0.00 -0.00 -0.00 0.65 9 8 -0.00 -0.00 0.01 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 10 1 0.00 0.00 -0.45 0.01 0.04 0.00 0.00 0.00 0.07 11 1 0.00 -0.00 -0.16 0.03 -0.05 0.00 0.00 -0.00 -0.02 12 7 0.00 0.00 -0.00 0.18 0.02 0.00 0.00 0.00 0.00 13 1 0.16 0.15 -0.07 -0.64 0.04 -0.12 -0.27 -0.19 0.09 14 1 -0.16 -0.15 -0.07 -0.64 0.04 0.12 0.27 0.19 0.08 15 1 -0.06 0.27 -0.14 -0.18 0.01 -0.00 0.02 -0.36 0.16 16 1 0.06 -0.27 -0.13 -0.18 0.01 0.00 -0.02 0.36 0.16 19 20 21 A A A Frequencies -- 962.4547 1009.9831 1103.9774 Red. masses -- 4.5560 1.2928 4.9739 Frc consts -- 2.4866 0.7770 3.5716 IR Inten -- 34.6334 0.0155 5.5548 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.00 -0.00 -0.00 -0.01 0.06 0.31 -0.00 2 6 -0.01 -0.10 0.00 0.00 0.00 0.02 0.22 0.04 0.00 3 6 -0.01 0.33 -0.00 0.00 -0.00 -0.13 -0.01 0.06 0.00 4 6 -0.00 0.03 0.00 -0.00 -0.00 0.09 -0.12 -0.20 -0.00 5 6 -0.03 -0.19 -0.00 0.00 0.00 0.01 0.07 0.21 0.00 6 8 0.07 0.16 0.00 -0.00 -0.00 -0.00 -0.07 0.02 -0.00 7 6 -0.18 -0.26 -0.00 0.00 0.00 0.01 0.06 -0.18 -0.00 8 1 0.22 -0.51 -0.00 -0.00 0.00 -0.04 -0.10 -0.09 0.00 9 8 0.10 -0.01 0.00 -0.00 0.00 -0.00 -0.03 -0.02 -0.00 10 1 0.36 -0.28 -0.00 0.00 0.00 -0.55 -0.16 -0.17 0.00 11 1 -0.11 0.30 0.00 0.00 -0.00 0.82 0.29 0.16 -0.00 12 7 0.07 0.01 0.00 -0.00 0.00 -0.00 -0.08 -0.22 0.00 13 1 -0.15 0.03 -0.04 -0.03 -0.03 0.01 -0.36 -0.20 -0.06 14 1 -0.15 0.03 0.04 0.03 0.03 0.01 -0.36 -0.20 0.06 15 1 -0.08 0.02 0.00 -0.02 -0.03 0.01 -0.04 0.24 0.02 16 1 -0.07 0.02 -0.00 0.02 0.03 0.01 -0.04 0.24 -0.02 22 23 24 A A A Frequencies -- 1124.9645 1169.2144 1198.9445 Red. masses -- 3.2274 1.7216 1.2063 Frc consts -- 2.4065 1.3866 1.0217 IR Inten -- 21.2034 20.4016 0.2835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.19 0.00 0.08 -0.00 0.00 0.00 -0.00 -0.10 2 6 0.00 -0.01 -0.00 -0.12 0.02 -0.00 -0.00 -0.00 0.07 3 6 0.01 0.09 0.00 0.07 0.01 0.00 -0.00 0.00 -0.01 4 6 -0.03 -0.15 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 5 6 0.07 0.23 0.00 -0.00 0.01 0.00 0.00 0.00 0.00 6 8 -0.08 -0.02 -0.00 0.12 -0.03 0.00 -0.00 -0.00 -0.00 7 6 0.07 -0.10 -0.00 -0.12 -0.02 -0.00 0.00 0.00 -0.01 8 1 0.03 -0.10 0.00 -0.01 -0.09 -0.00 0.00 -0.00 0.04 9 8 -0.04 -0.01 -0.00 -0.03 -0.01 -0.00 -0.00 -0.00 -0.00 10 1 0.07 -0.24 0.00 -0.46 0.37 -0.00 0.00 -0.00 0.01 11 1 0.58 0.31 -0.00 0.70 0.25 0.00 0.00 0.00 0.03 12 7 0.06 0.16 -0.00 -0.01 -0.02 -0.00 -0.00 -0.00 0.04 13 1 0.23 0.16 0.03 -0.02 -0.03 0.00 0.32 0.27 -0.09 14 1 0.23 0.16 -0.03 -0.02 -0.03 -0.00 -0.32 -0.27 -0.09 15 1 -0.16 -0.20 -0.01 0.11 0.03 -0.01 0.55 -0.00 0.06 16 1 -0.16 -0.20 0.01 0.11 0.03 0.01 -0.55 0.00 0.06 25 26 27 A A A Frequencies -- 1220.6134 1276.1266 1349.1178 Red. masses -- 2.0597 2.3739 1.3949 Frc consts -- 1.8080 2.2777 1.4959 IR Inten -- 13.0492 57.8532 11.8685 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 -0.00 0.00 -0.03 -0.00 0.10 -0.00 -0.00 2 6 0.23 0.04 0.00 0.07 0.07 0.00 -0.02 0.13 0.00 3 6 0.06 -0.03 -0.00 -0.00 -0.04 -0.00 0.01 -0.01 -0.00 4 6 -0.06 0.00 -0.00 -0.02 -0.07 -0.00 0.02 -0.03 0.00 5 6 -0.03 -0.11 -0.00 0.02 0.11 0.00 0.01 0.03 0.00 6 8 -0.01 0.05 0.00 0.19 0.01 0.00 0.00 -0.04 -0.00 7 6 -0.01 -0.04 -0.00 -0.20 -0.02 -0.00 -0.04 -0.01 -0.00 8 1 -0.12 0.03 0.00 -0.65 0.26 -0.00 0.62 -0.42 0.00 9 8 0.02 0.01 0.00 -0.03 -0.02 -0.00 -0.01 -0.00 -0.00 10 1 -0.67 0.53 -0.00 0.25 -0.31 0.00 -0.06 0.03 -0.00 11 1 -0.01 -0.06 0.00 -0.39 -0.20 -0.00 -0.28 -0.13 -0.00 12 7 0.01 0.05 0.00 -0.01 0.03 0.00 -0.02 0.02 -0.00 13 1 0.08 0.06 0.01 0.08 0.01 0.02 -0.01 -0.04 0.04 14 1 0.08 0.06 -0.01 0.07 0.01 -0.02 -0.01 -0.04 -0.04 15 1 -0.24 -0.11 0.01 -0.12 -0.09 0.00 -0.36 -0.13 -0.04 16 1 -0.24 -0.11 -0.01 -0.12 -0.09 -0.00 -0.36 -0.13 0.04 28 29 30 A A A Frequencies -- 1402.0382 1410.4413 1466.9149 Red. masses -- 1.1852 1.4043 2.1339 Frc consts -- 1.3727 1.6460 2.7054 IR Inten -- 0.2219 31.9813 12.7914 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.08 -0.12 -0.05 0.00 -0.06 -0.01 0.00 2 6 0.00 0.00 -0.02 0.03 0.07 0.00 0.13 0.10 0.00 3 6 0.00 0.00 0.00 0.03 0.03 -0.00 -0.05 -0.15 -0.00 4 6 0.00 -0.00 -0.00 0.02 -0.07 0.00 -0.13 0.15 -0.00 5 6 0.00 0.00 -0.00 0.02 0.05 0.00 -0.03 -0.02 -0.00 6 8 0.00 -0.00 0.00 0.01 -0.02 -0.00 0.00 -0.01 -0.00 7 6 -0.00 0.00 0.00 -0.06 0.01 -0.00 -0.07 0.01 -0.00 8 1 0.00 -0.00 -0.01 0.32 -0.22 0.00 0.34 -0.23 0.00 9 8 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 0.05 -0.02 0.00 10 1 -0.00 0.00 -0.01 -0.17 0.09 -0.00 0.46 -0.37 0.00 11 1 -0.00 -0.00 -0.00 -0.34 -0.11 -0.00 0.57 0.07 0.00 12 7 0.00 -0.00 0.09 0.01 -0.02 -0.00 -0.00 0.00 -0.00 13 1 0.28 0.31 -0.08 -0.01 0.05 -0.04 0.01 0.02 -0.01 14 1 -0.28 -0.31 -0.08 -0.01 0.05 0.04 0.01 0.02 0.01 15 1 -0.45 -0.33 0.01 0.54 0.17 0.04 0.15 -0.02 0.06 16 1 0.45 0.33 0.01 0.54 0.17 -0.04 0.15 -0.02 -0.06 31 32 33 A A A Frequencies -- 1509.4391 1603.1403 1701.1456 Red. masses -- 1.0950 6.4732 1.1034 Frc consts -- 1.4699 9.8019 1.8813 IR Inten -- 0.5453 66.4140 11.8492 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 0.00 -0.00 0.03 0.00 0.03 -0.01 0.00 2 6 0.01 0.02 0.00 0.03 -0.34 -0.00 -0.01 0.02 0.00 3 6 -0.00 -0.01 0.00 0.40 0.08 0.00 0.02 -0.00 -0.00 4 6 -0.01 0.01 0.00 -0.34 0.03 -0.00 -0.01 0.01 -0.00 5 6 -0.00 -0.00 -0.00 0.03 0.10 0.00 -0.00 -0.00 -0.00 6 8 -0.00 0.00 -0.00 -0.03 -0.05 -0.00 -0.00 0.00 0.00 7 6 0.00 -0.01 -0.00 -0.11 0.26 0.00 0.01 -0.01 -0.00 8 1 -0.02 0.00 0.00 0.41 -0.02 0.00 -0.01 0.00 -0.00 9 8 0.00 -0.00 0.00 0.03 -0.03 0.00 0.00 -0.00 0.00 10 1 0.03 -0.02 0.00 0.01 -0.33 -0.00 0.00 -0.01 -0.00 11 1 0.02 -0.00 -0.00 -0.30 -0.22 0.00 -0.02 -0.02 -0.00 12 7 -0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.02 -0.07 0.00 13 1 0.02 0.01 -0.00 -0.03 -0.02 0.01 0.04 0.57 -0.41 14 1 0.02 0.01 0.00 -0.03 -0.02 -0.01 0.04 0.57 0.41 15 1 -0.14 0.53 -0.45 -0.20 0.04 -0.06 -0.04 -0.04 0.00 16 1 -0.14 0.53 0.44 -0.20 0.04 0.06 -0.04 -0.04 -0.00 34 35 36 A A A Frequencies -- 1710.6189 1849.7091 3032.6611 Red. masses -- 5.3423 12.0755 1.0600 Frc consts -- 9.2106 24.3424 5.7436 IR Inten -- 25.2042 548.8733 31.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.00 -0.01 -0.01 0.00 -0.03 0.06 -0.00 2 6 -0.21 0.27 0.00 -0.01 0.05 0.00 -0.00 0.00 0.00 3 6 0.29 -0.03 0.00 0.04 -0.01 -0.00 0.00 -0.00 -0.00 4 6 -0.23 0.08 -0.00 -0.14 0.10 -0.00 -0.00 0.00 0.00 5 6 -0.07 -0.02 -0.00 0.73 -0.32 0.00 0.00 -0.00 -0.00 6 8 -0.04 0.03 -0.00 -0.02 0.05 0.00 -0.00 0.00 -0.00 7 6 0.21 -0.26 -0.00 0.01 -0.05 -0.00 0.00 -0.00 0.00 8 1 -0.46 0.10 -0.00 -0.07 -0.04 -0.00 -0.00 -0.00 -0.00 9 8 0.07 -0.02 0.00 -0.47 0.14 -0.00 -0.00 0.00 -0.00 10 1 0.03 -0.19 -0.00 0.21 -0.16 0.00 -0.00 -0.00 0.00 11 1 -0.34 -0.29 -0.00 -0.02 -0.03 0.00 -0.01 0.01 0.00 12 7 0.00 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 13 1 -0.00 -0.14 0.10 -0.01 0.00 -0.00 -0.00 0.01 0.01 14 1 -0.01 -0.14 -0.10 -0.01 0.00 0.00 -0.00 0.01 -0.01 15 1 0.20 -0.03 0.06 0.05 -0.00 0.01 0.16 -0.38 -0.57 16 1 0.20 -0.03 -0.06 0.05 -0.00 -0.01 0.16 -0.38 0.57 37 38 39 A A A Frequencies -- 3063.1703 3176.0799 3230.1258 Red. masses -- 1.1043 1.0897 1.0924 Frc consts -- 6.1050 6.4767 6.7151 IR Inten -- 22.3154 11.0134 7.8702 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.09 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 -0.00 0.00 0.00 0.03 -0.08 -0.00 0.00 -0.00 -0.00 4 6 0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.00 5 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 6 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.08 -0.00 8 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.51 0.84 0.00 9 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.00 0.00 -0.00 -0.09 -0.10 -0.00 0.09 0.10 0.00 11 1 0.00 -0.00 -0.00 -0.35 0.92 0.00 -0.01 0.02 0.00 12 7 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 13 1 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 14 1 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 15 1 -0.17 0.40 0.56 -0.01 0.01 0.01 0.00 -0.00 -0.00 16 1 0.17 -0.39 0.56 -0.01 0.01 -0.01 0.00 -0.00 0.00 40 41 42 A A A Frequencies -- 3237.0046 3475.9230 3564.4177 Red. masses -- 1.0939 1.0486 1.0938 Frc consts -- 6.7531 7.4648 8.1875 IR Inten -- 0.9151 0.3071 0.1366 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 4 6 -0.06 -0.06 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 8 1 -0.07 -0.12 -0.00 -0.00 -0.01 -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 1 0.64 0.74 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 1 -0.05 0.12 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 7 -0.00 -0.00 -0.00 -0.01 0.06 -0.00 0.00 -0.00 -0.08 13 1 -0.00 0.00 0.00 0.08 -0.38 -0.59 -0.11 0.41 0.57 14 1 -0.00 0.00 -0.00 0.08 -0.38 0.59 0.11 -0.40 0.57 15 1 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.01 16 1 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 ------------------- - 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 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 125.04768 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 388.008002 1822.321274 2189.669068 X 0.999890 0.014863 -0.000006 Y -0.014863 0.999890 0.000007 Z 0.000006 -0.000007 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22323 0.04753 0.03956 Rotational constants (GHZ): 4.65130 0.99035 0.82421 Zero-point vibrational energy 332061.8 (Joules/Mol) 79.36466 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 100.67 154.97 276.62 379.49 495.25 (Kelvin) 532.09 567.92 698.84 727.65 756.03 911.46 1049.31 1071.50 1121.49 1195.98 1265.43 1268.46 1337.18 1384.76 1453.14 1588.38 1618.57 1682.24 1725.01 1756.19 1836.06 1941.08 2017.22 2029.31 2110.56 2171.75 2306.56 2447.57 2461.20 2661.32 4363.32 4407.22 4569.67 4647.43 4657.33 5001.08 5128.40 Zero-point correction= 0.126476 (Hartree/Particle) Thermal correction to Energy= 0.134435 Thermal correction to Enthalpy= 0.135379 Thermal correction to Gibbs Free Energy= 0.093546 Sum of electronic and zero-point Energies= -437.897111 Sum of electronic and thermal Energies= -437.889151 Sum of electronic and thermal Enthalpies= -437.888207 Sum of electronic and thermal Free Energies= -437.930040 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 84.359 29.802 88.045 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.384 Rotational 0.889 2.981 28.828 Vibrational 82.582 23.840 18.833 Vibration 1 0.598 1.968 4.154 Vibration 2 0.606 1.943 3.310 Vibration 3 0.634 1.851 2.206 Vibration 4 0.670 1.739 1.637 Vibration 5 0.723 1.587 1.193 Vibration 6 0.742 1.534 1.081 Vibration 7 0.762 1.481 0.982 Vibration 8 0.842 1.282 0.695 Vibration 9 0.861 1.237 0.644 Vibration 10 0.880 1.194 0.597 Q Log10(Q) Ln(Q) Total Bot 0.937205D-43 -43.028165 -99.076012 Total V=0 0.140133D+16 15.146540 34.876197 Vib (Bot) 0.382825D-56 -56.417000 -129.904944 Vib (Bot) 1 0.294774D+01 0.469489 1.081037 Vib (Bot) 2 0.190247D+01 0.279318 0.643153 Vib (Bot) 3 0.104011D+01 0.017077 0.039322 Vib (Bot) 4 0.735021D+00 -0.133700 -0.307856 Vib (Bot) 5 0.537996D+00 -0.269221 -0.619904 Vib (Bot) 6 0.492350D+00 -0.307726 -0.708565 Vib (Bot) 7 0.453287D+00 -0.343627 -0.791230 Vib (Bot) 8 0.342634D+00 -0.465169 -1.071091 Vib (Bot) 9 0.323317D+00 -0.490371 -1.129122 Vib (Bot) 10 0.305639D+00 -0.514791 -1.185351 Vib (V=0) 0.572407D+02 1.757705 4.047266 Vib (V=0) 1 0.348984D+01 0.542806 1.249856 Vib (V=0) 2 0.246708D+01 0.392183 0.903034 Vib (V=0) 3 0.165404D+01 0.218547 0.503224 Vib (V=0) 4 0.138896D+01 0.142691 0.328558 Vib (V=0) 5 0.123447D+01 0.091479 0.210638 Vib (V=0) 6 0.120172D+01 0.079803 0.183753 Vib (V=0) 7 0.117488D+01 0.069995 0.161170 Vib (V=0) 8 0.110613D+01 0.043808 0.100871 Vib (V=0) 9 0.109543D+01 0.039584 0.091145 Vib (V=0) 10 0.108602D+01 0.035836 0.082516 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.549626D+08 7.740067 17.822164 Rotational 0.445418D+06 5.648768 13.006768 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040596 -0.000022353 -0.000003031 2 6 -0.000007660 -0.000010870 0.000019071 3 6 0.000010001 0.000033640 0.000007173 4 6 0.000014172 0.000003824 -0.000022763 5 6 -0.000069756 -0.000005731 -0.000008164 6 8 0.000040272 -0.000013046 0.000034099 7 6 -0.000000876 0.000022423 -0.000020228 8 1 0.000002730 0.000002855 0.000005459 9 8 0.000012707 -0.000002019 -0.000007857 10 1 -0.000003385 -0.000000949 0.000004784 11 1 -0.000001556 -0.000016049 0.000000952 12 7 0.000020835 0.000011365 0.000021713 13 1 0.000031479 0.000007737 -0.000006817 14 1 0.000019549 -0.000012339 0.000002329 15 1 -0.000022181 0.000003686 -0.000015535 16 1 -0.000005733 -0.000002173 -0.000011183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069756 RMS 0.000019201 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071174 RMS 0.000013491 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 --- 0.00150 0.00577 0.00743 0.01299 0.01678 Eigenvalues --- 0.01790 0.02092 0.02784 0.02934 0.03230 Eigenvalues --- 0.05160 0.05347 0.05718 0.09705 0.10501 Eigenvalues --- 0.11532 0.12779 0.13132 0.14603 0.14947 Eigenvalues --- 0.17224 0.18648 0.18860 0.20545 0.22290 Eigenvalues --- 0.24473 0.29565 0.30948 0.32267 0.32606 Eigenvalues --- 0.32951 0.35570 0.36427 0.36982 0.37405 Eigenvalues --- 0.37970 0.39950 0.44284 0.44500 0.53555 Eigenvalues --- 0.55269 0.89074 Angle between quadratic step and forces= 68.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053851 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87782 0.00001 0.00000 0.00004 0.00004 2.87786 R2 2.75371 -0.00007 0.00000 -0.00017 -0.00017 2.75354 R3 2.07620 -0.00000 0.00000 -0.00000 -0.00000 2.07620 R4 2.07620 0.00000 0.00000 0.00000 0.00000 2.07620 R5 2.72042 0.00000 0.00000 0.00004 0.00004 2.72046 R6 2.55667 -0.00000 0.00000 -0.00003 -0.00003 2.55664 R7 2.56487 -0.00001 0.00000 -0.00004 -0.00004 2.56483 R8 2.05760 -0.00000 0.00000 -0.00001 -0.00001 2.05759 R9 2.74467 0.00002 0.00000 0.00010 0.00010 2.74477 R10 2.04846 -0.00000 0.00000 -0.00000 -0.00000 2.04846 R11 2.66558 -0.00005 0.00000 -0.00027 -0.00027 2.66530 R12 2.28176 -0.00001 0.00000 0.00001 0.00001 2.28177 R13 2.55166 0.00001 0.00000 0.00008 0.00008 2.55174 R14 2.04924 -0.00000 0.00000 -0.00002 -0.00002 2.04922 R15 1.92402 -0.00003 0.00000 -0.00006 -0.00006 1.92396 R16 1.92401 -0.00002 0.00000 -0.00005 -0.00005 1.92396 A1 2.06336 0.00001 0.00000 0.00001 0.00001 2.06338 A2 1.89560 0.00001 0.00000 0.00009 0.00009 1.89569 A3 1.89562 0.00001 0.00000 0.00007 0.00007 1.89569 A4 1.87864 -0.00002 0.00000 -0.00018 -0.00018 1.87846 A5 1.87848 -0.00001 0.00000 -0.00002 -0.00002 1.87846 A6 1.83973 0.00000 0.00000 0.00003 0.00003 1.83976 A7 2.10327 0.00000 0.00000 0.00001 0.00001 2.10327 A8 2.15158 -0.00000 0.00000 -0.00004 -0.00004 2.15154 A9 2.02834 0.00000 0.00000 0.00004 0.00004 2.02837 A10 2.11795 -0.00001 0.00000 -0.00007 -0.00007 2.11788 A11 2.07378 0.00000 0.00000 0.00002 0.00002 2.07380 A12 2.09146 0.00000 0.00000 0.00005 0.00005 2.09150 A13 2.11988 0.00000 0.00000 0.00000 0.00000 2.11988 A14 2.14015 0.00000 0.00000 0.00007 0.00007 2.14022 A15 2.02316 -0.00001 0.00000 -0.00007 -0.00007 2.02309 A16 1.99905 0.00000 0.00000 0.00005 0.00005 1.99910 A17 2.22871 -0.00002 0.00000 -0.00016 -0.00016 2.22856 A18 2.05542 0.00001 0.00000 0.00010 0.00010 2.05553 A19 2.13685 0.00000 0.00000 -0.00000 -0.00000 2.13685 A20 2.16431 -0.00000 0.00000 -0.00002 -0.00002 2.16429 A21 2.17349 0.00000 0.00000 0.00007 0.00007 2.17356 A22 1.94539 -0.00000 0.00000 -0.00005 -0.00005 1.94534 A23 1.93644 -0.00002 0.00000 -0.00009 -0.00009 1.93635 A24 1.93638 -0.00002 0.00000 -0.00003 -0.00003 1.93635 A25 1.87025 0.00002 0.00000 0.00012 0.00012 1.87036 D1 -3.14094 0.00000 0.00000 -0.00066 -0.00066 3.14159 D2 0.00077 0.00000 0.00000 -0.00077 -0.00077 -0.00000 D3 -0.99545 -0.00001 0.00000 -0.00081 -0.00081 -0.99626 D4 2.14626 -0.00001 0.00000 -0.00093 -0.00093 2.14533 D5 0.99696 0.00000 0.00000 -0.00070 -0.00070 0.99626 D6 -2.14452 0.00000 0.00000 -0.00081 -0.00081 -2.14533 D7 -1.03806 -0.00001 0.00000 -0.00043 -0.00043 -1.03849 D8 1.03885 -0.00001 0.00000 -0.00036 -0.00036 1.03849 D9 3.09115 -0.00001 0.00000 -0.00041 -0.00041 3.09074 D10 -1.11513 -0.00001 0.00000 -0.00034 -0.00034 -1.11547 D11 1.11582 0.00000 0.00000 -0.00035 -0.00035 1.11547 D12 -3.09046 0.00000 0.00000 -0.00028 -0.00028 -3.09073 D13 3.14140 0.00001 0.00000 0.00019 0.00019 -3.14159 D14 0.00022 -0.00000 0.00000 -0.00022 -0.00022 0.00000 D15 -0.00029 0.00001 0.00000 0.00029 0.00029 0.00000 D16 -3.14147 -0.00000 0.00000 -0.00012 -0.00012 -3.14159 D17 -3.14131 -0.00001 0.00000 -0.00028 -0.00028 3.14159 D18 0.00004 -0.00000 0.00000 -0.00004 -0.00004 0.00000 D19 0.00039 -0.00001 0.00000 -0.00039 -0.00039 0.00000 D20 -3.14145 -0.00000 0.00000 -0.00014 -0.00014 -3.14159 D21 -0.00010 -0.00000 0.00000 0.00010 0.00010 0.00000 D22 -3.14141 -0.00001 0.00000 -0.00018 -0.00018 3.14159 D23 3.14108 0.00001 0.00000 0.00051 0.00051 3.14159 D24 -0.00024 0.00001 0.00000 0.00024 0.00024 -0.00000 D25 0.00039 -0.00001 0.00000 -0.00039 -0.00039 -0.00000 D26 -3.14120 -0.00000 0.00000 -0.00039 -0.00039 3.14159 D27 -3.14146 0.00000 0.00000 -0.00013 -0.00013 3.14159 D28 0.00013 0.00000 0.00000 -0.00013 -0.00013 -0.00000 D29 -0.00030 0.00000 0.00000 0.00030 0.00030 0.00000 D30 3.14128 0.00000 0.00000 0.00031 0.00031 -3.14159 D31 -0.00009 0.00001 0.00000 0.00009 0.00009 -0.00000 D32 -3.14146 -0.00000 0.00000 -0.00013 -0.00013 3.14159 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002059 0.001800 NO RMS Displacement 0.000539 0.001200 YES Predicted change in Energy=-5.110950D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5229 -DE/DX = 0.0 ! ! R2 R(1,12) 1.4571 -DE/DX = -0.0001 ! ! R3 R(1,15) 1.0987 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0987 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4396 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3529 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3572 -DE/DX = 0.0 ! ! R8 R(3,11) 1.0888 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4525 -DE/DX = 0.0 ! ! R10 R(4,10) 1.084 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4104 -DE/DX = 0.0 ! ! R12 R(5,9) 1.2075 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3503 -DE/DX = 0.0 ! ! R14 R(7,8) 1.0844 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0181 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0181 -DE/DX = 0.0 ! ! A1 A(2,1,12) 118.2228 -DE/DX = 0.0 ! ! A2 A(2,1,15) 108.6149 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.6149 -DE/DX = 0.0 ! ! A4 A(12,1,15) 107.6279 -DE/DX = 0.0 ! ! A5 A(12,1,16) 107.628 -DE/DX = 0.0 ! ! A6 A(15,1,16) 105.4106 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5085 -DE/DX = 0.0 ! ! A8 A(1,2,7) 123.2744 -DE/DX = 0.0 ! ! A9 A(3,2,7) 116.2171 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.3456 -DE/DX = 0.0 ! ! A11 A(2,3,11) 118.82 -DE/DX = 0.0 ! ! A12 A(4,3,11) 119.8344 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.4601 -DE/DX = 0.0 ! ! A14 A(3,4,10) 122.6255 -DE/DX = 0.0 ! ! A15 A(5,4,10) 115.9144 -DE/DX = 0.0 ! ! A16 A(4,5,6) 114.54 -DE/DX = 0.0 ! ! A17 A(4,5,9) 127.6869 -DE/DX = 0.0 ! ! A18 A(6,5,9) 117.7731 -DE/DX = 0.0 ! ! A19 A(5,6,7) 122.4325 -DE/DX = 0.0 ! ! A20 A(2,7,6) 124.0046 -DE/DX = 0.0 ! ! A21 A(2,7,8) 124.5358 -DE/DX = 0.0 ! ! A22 A(6,7,8) 111.4596 -DE/DX = 0.0 ! ! A23 A(1,12,13) 110.9448 -DE/DX = 0.0 ! ! A24 A(1,12,14) 110.9448 -DE/DX = 0.0 ! ! A25 A(13,12,14) 107.164 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 179.9998 -DE/DX = 0.0 ! ! D2 D(12,1,2,7) -0.0002 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -57.0817 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) 122.9183 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 57.0814 -DE/DX = 0.0 ! ! D6 D(16,1,2,7) -122.9186 -DE/DX = 0.0 ! ! D7 D(2,1,12,13) -59.5011 -DE/DX = 0.0 ! ! D8 D(2,1,12,14) 59.5012 -DE/DX = 0.0 ! ! D9 D(15,1,12,13) 177.0862 -DE/DX = 0.0 ! ! D10 D(15,1,12,14) -63.9115 -DE/DX = 0.0 ! ! D11 D(16,1,12,13) 63.9116 -DE/DX = 0.0 ! ! D12 D(16,1,12,14) -177.0861 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -180.0 -DE/DX = 0.0 ! ! D14 D(1,2,3,11) 0.0 -DE/DX = 0.0 ! ! D15 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D16 D(7,2,3,11) -180.0 -DE/DX = 0.0 ! ! D17 D(1,2,7,6) 180.0 -DE/DX = 0.0 ! ! D18 D(1,2,7,8) 0.0 -DE/DX = 0.0 ! ! D19 D(3,2,7,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,2,7,8) -180.0 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) 180.0 -DE/DX = 0.0 ! ! D23 D(11,3,4,5) 180.0 -DE/DX = 0.0 ! ! D24 D(11,3,4,10) 0.0 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) 180.0 -DE/DX = 0.0 ! ! D27 D(10,4,5,6) 180.0 -DE/DX = 0.0 ! ! D28 D(10,4,5,9) 0.0 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D30 D(9,5,6,7) -180.0 -DE/DX = 0.0 ! ! D31 D(5,6,7,2) 0.0 -DE/DX = 0.0 ! ! D32 D(5,6,7,8) 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 0.146569D+01 0.372542D+01 0.124267D+02 x 0.265618D+00 0.675133D+00 0.225200D+01 y -0.132552D-01 -0.336914D-01 -0.112382D+00 z -0.144136D+01 -0.366358D+01 -0.122204D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.720131D+02 0.106712D+02 0.118734D+02 aniso 0.572422D+02 0.848242D+01 0.943796D+01 xx 0.751029D+02 0.111291D+02 0.123828D+02 yx -0.236884D+01 -0.351026D+00 -0.390569D+00 yy 0.380051D+02 0.563178D+01 0.626620D+01 zx 0.503735D+01 0.746459D+00 0.830548D+00 zy -0.476704D+00 -0.706402D-01 -0.785979D-01 zz 0.102931D+03 0.152528D+02 0.169711D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.07430805 -0.10172056 -0.05692780 6 0.46588303 -0.06706127 -2.88338219 6 3.02245470 0.09543818 -3.79893213 6 3.54078599 0.12825549 -6.31067098 6 1.54219411 0.00085016 -8.18753106 8 -0.91874946 -0.15483985 -7.17519966 6 -1.36589497 -0.18295195 -4.66318471 1 -3.37103204 -0.31008613 -4.25989547 8 1.75841029 0.01373855 -10.45898581 1 5.45014357 0.24930600 -7.04272139 1 4.56009958 0.19253380 -2.43513948 7 -2.69690099 -0.26999280 0.76564326 1 -3.72322925 1.21516211 0.10020180 1 -3.52449564 -1.87485625 0.10132787 1 0.95539607 -1.69061050 0.79498997 1 0.74354425 1.60591217 0.79496416 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.146569D+01 0.372542D+01 0.124267D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.146569D+01 0.372542D+01 0.124267D+02 Dipole polarizability, Alpha (dipole orientation). 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