Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/273448/Gau-10167.inp" -scrdir="/scratch/webmo-13362/273448/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 10168. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 28-Jun-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-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=2,16=1,25=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; 1/14=-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=2,16=1,25=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; 1/14=-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; ----------------------------------- C7H5O4N ortho nitrobenzoic acid syn ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 O 8 B8 5 A7 6 D6 0 H 9 B9 8 A8 5 D7 0 O 8 B10 5 A9 6 D8 0 N 4 B11 5 A10 6 D9 0 O 12 B12 4 A11 5 D10 0 O 12 B13 4 A12 5 D11 0 H 3 B14 4 A13 5 D12 0 H 2 B15 1 A14 6 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.39037 B2 1.38974 B3 1.39782 B4 1.42245 B5 1.38984 B6 1.0825 B7 1.52406 B8 1.34427 B9 0.97742 B10 1.22169 B11 1.49931 B12 1.23231 B13 1.24105 B14 1.08104 B15 1.08579 B16 1.0859 A1 119.07594 A2 121.53426 A3 120.6753 A4 119.45346 A5 120.02658 A6 110.31986 A7 118.73735 A8 104.39456 A9 120.36023 A10 126.61259 A11 119.28498 A12 116.41979 A13 117.66693 A14 121.17134 A15 120.87863 D1 0.15967 D2 -0.15859 D3 -0.1564 D4 179.95324 D5 179.3212 D6 -173.18479 D7 178.33273 D8 5.40144 D9 -178.90683 D10 8.23018 D11 -172.69592 D12 -179.95594 D13 179.79676 D14 -179.99415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3904 estimate D2E/DX2 ! ! R2 R(1,6) 1.3898 estimate D2E/DX2 ! ! R3 R(1,17) 1.0859 estimate D2E/DX2 ! ! R4 R(2,3) 1.3897 estimate D2E/DX2 ! ! R5 R(2,16) 1.0858 estimate D2E/DX2 ! ! R6 R(3,4) 1.3978 estimate D2E/DX2 ! ! R7 R(3,15) 1.081 estimate D2E/DX2 ! ! R8 R(4,5) 1.4225 estimate D2E/DX2 ! ! R9 R(4,12) 1.4993 estimate D2E/DX2 ! ! R10 R(5,6) 1.4086 estimate D2E/DX2 ! ! R11 R(5,8) 1.5241 estimate D2E/DX2 ! ! R12 R(6,7) 1.0825 estimate D2E/DX2 ! ! R13 R(8,9) 1.3443 estimate D2E/DX2 ! ! R14 R(8,11) 1.2217 estimate D2E/DX2 ! ! R15 R(9,10) 0.9774 estimate D2E/DX2 ! ! R16 R(12,13) 1.2323 estimate D2E/DX2 ! ! R17 R(12,14) 1.241 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.4535 estimate D2E/DX2 ! ! A2 A(2,1,17) 120.8786 estimate D2E/DX2 ! ! A3 A(6,1,17) 119.6677 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.0759 estimate D2E/DX2 ! ! A5 A(1,2,16) 121.1713 estimate D2E/DX2 ! ! A6 A(3,2,16) 119.7527 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.5343 estimate D2E/DX2 ! ! A8 A(2,3,15) 120.7985 estimate D2E/DX2 ! ! A9 A(4,3,15) 117.6669 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.6753 estimate D2E/DX2 ! ! A11 A(3,4,12) 112.7063 estimate D2E/DX2 ! ! A12 A(5,4,12) 126.6126 estimate D2E/DX2 ! ! A13 A(4,5,6) 115.7875 estimate D2E/DX2 ! ! A14 A(4,5,8) 133.8898 estimate D2E/DX2 ! ! A15 A(6,5,8) 110.3199 estimate D2E/DX2 ! ! A16 A(1,6,5) 123.4732 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.0266 estimate D2E/DX2 ! ! A18 A(5,6,7) 116.4999 estimate D2E/DX2 ! ! A19 A(5,8,9) 118.7374 estimate D2E/DX2 ! ! A20 A(5,8,11) 120.3602 estimate D2E/DX2 ! ! A21 A(9,8,11) 120.887 estimate D2E/DX2 ! ! A22 A(8,9,10) 104.3946 estimate D2E/DX2 ! ! A23 A(4,12,13) 119.285 estimate D2E/DX2 ! ! A24 A(4,12,14) 116.4198 estimate D2E/DX2 ! ! A25 A(13,12,14) 124.2882 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.1564 estimate D2E/DX2 ! ! D2 D(6,1,2,16) 179.7968 estimate D2E/DX2 ! ! D3 D(17,1,2,3) -179.9941 estimate D2E/DX2 ! ! D4 D(17,1,2,16) -0.041 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.1603 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 179.9532 estimate D2E/DX2 ! ! D7 D(17,1,6,5) -180.0 estimate D2E/DX2 ! ! D8 D(17,1,6,7) -0.207 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.1597 estimate D2E/DX2 ! ! D10 D(1,2,3,15) 179.9507 estimate D2E/DX2 ! ! D11 D(16,2,3,4) -179.7942 estimate D2E/DX2 ! ! D12 D(16,2,3,15) -0.0031 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.1586 estimate D2E/DX2 ! ! D14 D(2,3,4,12) 179.018 estimate D2E/DX2 ! ! D15 D(15,3,4,5) -179.9559 estimate D2E/DX2 ! ! D16 D(15,3,4,12) -0.7794 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.1468 estimate D2E/DX2 ! ! D18 D(3,4,5,8) -179.167 estimate D2E/DX2 ! ! D19 D(12,4,5,6) -178.9068 estimate D2E/DX2 ! ! D20 D(12,4,5,8) 1.7793 estimate D2E/DX2 ! ! D21 D(3,4,12,13) -170.8875 estimate D2E/DX2 ! ! D22 D(3,4,12,14) 8.1864 estimate D2E/DX2 ! ! D23 D(5,4,12,13) 8.2302 estimate D2E/DX2 ! ! D24 D(5,4,12,14) -172.6959 estimate D2E/DX2 ! ! D25 D(4,5,6,1) -0.1515 estimate D2E/DX2 ! ! D26 D(4,5,6,7) -179.9512 estimate D2E/DX2 ! ! D27 D(8,5,6,1) 179.3212 estimate D2E/DX2 ! ! D28 D(8,5,6,7) -0.4785 estimate D2E/DX2 ! ! D29 D(4,5,8,9) 6.1564 estimate D2E/DX2 ! ! D30 D(4,5,8,11) -175.2574 estimate D2E/DX2 ! ! D31 D(6,5,8,9) -173.1848 estimate D2E/DX2 ! ! D32 D(6,5,8,11) 5.4014 estimate D2E/DX2 ! ! D33 D(5,8,9,10) 178.3327 estimate D2E/DX2 ! ! D34 D(11,8,9,10) -0.2458 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 86 maximum allowed number of steps= 102. 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 1.390370 3 6 0 1.214604 0.000000 2.065742 4 6 0 2.432524 0.003320 1.379768 5 6 0 2.464441 0.003441 -0.042328 6 6 0 1.210211 0.003304 -0.683409 7 1 0 1.221041 0.002568 -1.765854 8 6 0 3.586149 -0.009459 -1.074013 9 8 0 4.853581 -0.151008 -0.648995 10 1 0 5.385444 -0.158450 -1.469002 11 8 0 3.330553 0.081143 -2.265230 12 7 0 3.615410 0.026384 2.300732 13 8 0 4.741326 0.201759 1.831540 14 8 0 3.376737 -0.119114 3.509892 15 1 0 1.247100 0.000799 3.146291 16 1 0 -0.929024 0.000759 1.952372 17 1 0 -0.931985 0.000095 -0.557309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390370 0.000000 3 C 2.396362 1.389744 0.000000 4 C 2.796595 2.432550 1.397821 0.000000 5 C 2.464807 2.850632 2.450727 1.422454 0.000000 6 C 1.389845 2.401080 2.749157 2.398072 1.408573 7 H 2.146902 3.384183 3.831602 3.370850 2.125226 8 C 3.743535 4.351291 3.934765 2.711467 1.524063 9 O 4.899107 5.266789 4.542550 3.162469 2.469796 10 H 5.584449 6.099518 5.469499 4.106262 3.254822 11 O 4.028702 4.945966 4.820907 3.754800 2.386940 12 N 4.285470 3.728357 2.412423 1.499309 2.610591 13 O 5.086789 4.766079 3.540244 2.360941 2.955490 14 O 4.871948 3.988598 2.602802 2.333229 3.669546 15 H 3.384436 2.153721 1.081037 2.127403 3.413095 16 H 2.162139 1.085786 2.146624 3.409969 3.936298 17 H 1.085905 2.159179 3.389431 3.882293 3.435247 6 7 8 9 10 6 C 0.000000 7 H 1.082499 0.000000 8 C 2.407865 2.464249 0.000000 9 O 3.646799 3.803460 1.344270 0.000000 10 H 4.251575 4.178074 1.848155 0.977417 0.000000 11 O 2.646520 2.169238 1.221693 2.232873 2.216745 12 N 3.832834 4.719183 3.375062 3.203971 4.168702 13 O 4.339716 5.037195 3.133894 2.508008 3.382043 14 O 4.721504 5.700467 4.589996 4.413437 5.368969 15 H 3.829879 4.912214 4.825165 5.237743 6.200982 16 H 3.394654 4.295112 5.435614 6.342607 7.183568 17 H 2.145906 2.469029 4.547593 5.788265 6.384843 11 12 13 14 15 11 O 0.000000 12 N 4.575167 0.000000 13 O 4.334554 1.232309 0.000000 14 O 5.778777 1.241048 2.186762 0.000000 15 H 5.799292 2.514859 3.738793 2.163779 0.000000 16 H 5.994883 4.557838 5.675198 4.580373 2.482127 17 H 4.592689 5.371023 6.159036 5.926333 4.297100 16 17 16 H 0.000000 17 H 2.509684 0.000000 Stoichiometry C7H5NO4 Framework group C1[X(C7H5NO4)] Deg. of freedom 45 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 -0.862700 2.577354 -0.001638 2 6 0 -2.040154 1.837944 0.000752 3 6 0 -1.966165 0.450171 0.001431 4 6 0 -0.737534 -0.216435 0.003089 5 6 0 0.483761 0.512818 0.000753 6 6 0 0.359660 1.915913 0.000011 7 1 0 1.282100 2.482393 -0.002589 8 6 0 1.953969 0.111533 -0.014365 9 8 0 2.267831 -1.187921 -0.155685 10 1 0 3.245101 -1.202255 -0.164747 11 8 0 2.826990 0.961538 0.074291 12 7 0 -0.888358 -1.707942 0.027267 13 8 0 0.108047 -2.411820 0.201389 14 8 0 -2.039522 -2.148943 -0.116058 15 1 0 -2.863960 -0.151992 0.004074 16 1 0 -3.010153 2.325825 0.002845 17 1 0 -0.886371 3.663000 -0.002131 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1466393 1.0434077 0.5479296 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 356 primitive gaussians, 190 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 674.4758326019 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 190 RedAO= T EigKep= 3.87D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -625.294497890 A.U. after 16 cycles NFock= 16 Conv=0.72D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20715 -19.18581 -19.18369 -19.15139 -14.57719 Alpha occ. eigenvalues -- -10.34505 -10.27624 -10.25259 -10.22843 -10.22653 Alpha occ. eigenvalues -- -10.22628 -10.22285 -1.22207 -1.12065 -1.05058 Alpha occ. eigenvalues -- -1.02487 -0.90006 -0.81374 -0.79430 -0.71633 Alpha occ. eigenvalues -- -0.67163 -0.62192 -0.60932 -0.56638 -0.53253 Alpha occ. eigenvalues -- -0.52676 -0.51488 -0.50086 -0.48774 -0.47307 Alpha occ. eigenvalues -- -0.46034 -0.45719 -0.41584 -0.40003 -0.39693 Alpha occ. eigenvalues -- -0.38076 -0.32982 -0.31170 -0.30962 -0.29810 Alpha occ. eigenvalues -- -0.29370 -0.28415 -0.28324 Alpha virt. eigenvalues -- -0.10195 -0.05874 -0.01235 0.03326 0.06421 Alpha virt. eigenvalues -- 0.07993 0.11532 0.13456 0.14638 0.17361 Alpha virt. eigenvalues -- 0.18414 0.21017 0.23616 0.26049 0.26815 Alpha virt. eigenvalues -- 0.27459 0.30727 0.33072 0.35788 0.42094 Alpha virt. eigenvalues -- 0.46784 0.48041 0.49447 0.52160 0.52251 Alpha virt. eigenvalues -- 0.53056 0.54962 0.55693 0.56417 0.57814 Alpha virt. eigenvalues -- 0.58169 0.60785 0.62457 0.62811 0.65585 Alpha virt. eigenvalues -- 0.66583 0.69166 0.70931 0.71808 0.74808 Alpha virt. eigenvalues -- 0.77409 0.79134 0.80264 0.80717 0.81387 Alpha virt. eigenvalues -- 0.82873 0.86850 0.88134 0.88710 0.89328 Alpha virt. eigenvalues -- 0.92575 0.93470 0.95499 0.97417 0.98338 Alpha virt. eigenvalues -- 0.99566 1.02281 1.04358 1.06389 1.07304 Alpha virt. eigenvalues -- 1.09139 1.11227 1.17616 1.20226 1.20560 Alpha virt. eigenvalues -- 1.24399 1.26680 1.27146 1.33003 1.37701 Alpha virt. eigenvalues -- 1.38551 1.40592 1.41331 1.41750 1.43671 Alpha virt. eigenvalues -- 1.45769 1.46503 1.47135 1.53196 1.58890 Alpha virt. eigenvalues -- 1.60028 1.65084 1.67354 1.70442 1.73503 Alpha virt. eigenvalues -- 1.75463 1.75846 1.77139 1.79641 1.81428 Alpha virt. eigenvalues -- 1.83742 1.84870 1.87403 1.88998 1.90296 Alpha virt. eigenvalues -- 1.93780 1.95737 1.96627 1.99995 2.00494 Alpha virt. eigenvalues -- 2.05914 2.06323 2.10242 2.11757 2.13818 Alpha virt. eigenvalues -- 2.14344 2.16553 2.22292 2.24332 2.27159 Alpha virt. eigenvalues -- 2.28322 2.37547 2.40569 2.43319 2.45739 Alpha virt. eigenvalues -- 2.51424 2.54552 2.57632 2.61172 2.62286 Alpha virt. eigenvalues -- 2.63473 2.63940 2.68750 2.70761 2.74634 Alpha virt. eigenvalues -- 2.78863 2.85501 2.86505 2.90812 2.92524 Alpha virt. eigenvalues -- 2.96937 3.04402 3.07059 3.22766 3.40580 Alpha virt. eigenvalues -- 3.72076 3.86908 3.93323 3.99441 4.05181 Alpha virt. eigenvalues -- 4.08438 4.09673 4.25909 4.31354 4.38673 Alpha virt. eigenvalues -- 4.45537 4.71869 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926528 0.512836 -0.022760 -0.048642 -0.023549 0.465588 2 C 0.512836 4.902212 0.481760 -0.013862 -0.036229 -0.015737 3 C -0.022760 0.481760 5.057887 0.472782 -0.054254 -0.054252 4 C -0.048642 -0.013862 0.472782 5.064881 0.405632 -0.016071 5 C -0.023549 -0.036229 -0.054254 0.405632 5.111190 0.496008 6 C 0.465588 -0.015737 -0.054252 -0.016071 0.496008 5.035618 7 H -0.040950 0.004625 0.000343 0.005629 -0.036669 0.356128 8 C 0.008611 -0.000693 0.006272 -0.038125 0.271693 -0.059518 9 O -0.000049 -0.000001 -0.000011 -0.000848 -0.072751 0.003037 10 H 0.000000 0.000001 0.000005 -0.000260 0.010579 -0.000250 11 O 0.001806 -0.000033 -0.000017 0.002543 -0.096192 -0.006228 12 N -0.000286 0.004581 -0.049408 0.153538 -0.044141 0.004540 13 O -0.000011 -0.000025 0.006851 -0.077064 -0.006208 0.000265 14 O -0.000026 0.001633 -0.005541 -0.094898 0.003402 -0.000034 15 H 0.004493 -0.037016 0.347731 -0.027361 0.005579 0.000134 16 H -0.040452 0.363430 -0.037905 0.003564 0.000569 0.004290 17 H 0.364230 -0.041705 0.004257 0.000664 0.003799 -0.038113 7 8 9 10 11 12 1 C -0.040950 0.008611 -0.000049 0.000000 0.001806 -0.000286 2 C 0.004625 -0.000693 -0.000001 0.000001 -0.000033 0.004581 3 C 0.000343 0.006272 -0.000011 0.000005 -0.000017 -0.049408 4 C 0.005629 -0.038125 -0.000848 -0.000260 0.002543 0.153538 5 C -0.036669 0.271693 -0.072751 0.010579 -0.096192 -0.044141 6 C 0.356128 -0.059518 0.003037 -0.000250 -0.006228 0.004540 7 H 0.514640 -0.015982 0.000603 -0.000034 0.022890 -0.000044 8 C -0.015982 4.420627 0.287608 -0.007814 0.561540 -0.008160 9 O 0.000603 0.287608 8.215144 0.217555 -0.093871 0.001843 10 H -0.000034 -0.007814 0.217555 0.352886 0.010854 -0.000084 11 O 0.022890 0.561540 -0.093871 0.010854 8.066379 -0.000005 12 N -0.000044 -0.008160 0.001843 -0.000084 -0.000005 6.014001 13 O 0.000006 0.005046 -0.015935 0.001202 0.000016 0.287554 14 O 0.000001 -0.000005 -0.000003 0.000001 0.000000 0.281318 15 H 0.000009 -0.000034 0.000001 0.000000 0.000000 -0.016069 16 H -0.000145 0.000007 0.000000 0.000000 0.000000 -0.000061 17 H -0.004843 -0.000110 0.000000 0.000000 0.000002 0.000004 13 14 15 16 17 1 C -0.000011 -0.000026 0.004493 -0.040452 0.364230 2 C -0.000025 0.001633 -0.037016 0.363430 -0.041705 3 C 0.006851 -0.005541 0.347731 -0.037905 0.004257 4 C -0.077064 -0.094898 -0.027361 0.003564 0.000664 5 C -0.006208 0.003402 0.005579 0.000569 0.003799 6 C 0.000265 -0.000034 0.000134 0.004290 -0.038113 7 H 0.000006 0.000001 0.000009 -0.000145 -0.004843 8 C 0.005046 -0.000005 -0.000034 0.000007 -0.000110 9 O -0.015935 -0.000003 0.000001 0.000000 0.000000 10 H 0.001202 0.000001 0.000000 0.000000 0.000000 11 O 0.000016 0.000000 0.000000 0.000000 0.000002 12 N 0.287554 0.281318 -0.016069 -0.000061 0.000004 13 O 8.258593 -0.094731 0.000285 0.000001 0.000000 14 O -0.094731 8.276151 0.024695 0.000003 0.000000 15 H 0.000285 0.024695 0.503303 -0.004828 -0.000140 16 H 0.000001 0.000003 -0.004828 0.558229 -0.004542 17 H 0.000000 0.000000 -0.000140 -0.004542 0.559970 Mulliken charges: 1 1 C -0.107366 2 C -0.125774 3 C -0.153740 4 C 0.207899 5 C 0.061543 6 C -0.175404 7 H 0.193795 8 C 0.569038 9 O -0.542323 10 H 0.415360 11 O -0.469684 12 N 0.370878 13 O -0.365843 14 O -0.391965 15 H 0.199217 16 H 0.157843 17 H 0.156527 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049161 2 C 0.032069 3 C 0.045477 4 C 0.207899 5 C 0.061543 6 C 0.018391 8 C 0.569038 9 O -0.126964 11 O -0.469684 12 N 0.370878 13 O -0.365843 14 O -0.391965 Electronic spatial extent (au): = 1897.7971 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6886 Y= 3.4370 Z= -0.2024 Tot= 3.5112 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.4923 YY= -68.9800 ZZ= -66.4663 XY= -11.5227 XZ= -1.3206 YZ= 0.0057 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4872 YY= -3.0004 ZZ= -0.4868 XY= -11.5227 XZ= -1.3206 YZ= 0.0057 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.8609 YYY= 25.9773 ZZZ= 0.0952 XYY= 4.6317 XXY= -15.9307 XXZ= -1.9993 XZZ= 6.6804 YZZ= -12.3723 YYZ= -0.9810 XYZ= 0.8706 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1064.4556 YYYY= -1071.9431 ZZZZ= -61.8495 XXXY= -126.3163 XXXZ= -13.1862 YYYX= -34.0630 YYYZ= 2.2815 ZZZX= -0.1071 ZZZY= -0.2309 XXYY= -373.8664 XXZZ= -205.9388 YYZZ= -197.9687 XXYZ= -1.3414 YYXZ= -3.1376 ZZXY= 9.6101 N-N= 6.744758326019D+02 E-N=-2.810416794991D+03 KE= 6.196385566126D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000048441 0.000366305 0.000065540 2 6 -0.000013628 -0.000207188 -0.000010053 3 6 -0.000006925 0.000427019 0.000215058 4 6 0.001598049 -0.000336863 0.000291545 5 6 0.000499134 0.000352476 -0.000142187 6 6 0.000040742 -0.000524416 -0.000140280 7 1 -0.000065047 0.000091868 0.000040837 8 6 0.002791641 -0.000098455 -0.002766952 9 8 -0.006360357 -0.001312858 -0.001690493 10 1 -0.000090018 -0.000048079 0.000195664 11 8 0.003004989 0.000239659 0.006150192 12 7 0.008252039 0.001029350 0.001555695 13 8 -0.014981030 -0.000139337 0.007586212 14 8 0.005441077 0.000236170 -0.011345930 15 1 -0.000093001 -0.000008889 -0.000002137 16 1 0.000020820 -0.000034530 0.000000830 17 1 0.000009956 -0.000032232 -0.000003543 ------------------------------------------------------------------- Cartesian Forces: Max 0.014981030 RMS 0.003495949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016593756 RMS 0.002957306 Search for a local minimum. Step number 1 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00378 0.00380 0.00448 0.01115 0.01403 Eigenvalues --- 0.01473 0.01908 0.02096 0.02128 0.02170 Eigenvalues --- 0.02211 0.02219 0.02221 0.02429 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22483 0.24458 0.24997 0.24997 0.24998 Eigenvalues --- 0.25000 0.25000 0.25000 0.29979 0.32450 Eigenvalues --- 0.35290 0.35304 0.35694 0.35869 0.40271 Eigenvalues --- 0.41520 0.44424 0.46061 0.46661 0.47324 Eigenvalues --- 0.51890 0.56259 0.86634 0.90131 0.94637 RFO step: Lambda=-4.56650735D-03 EMin= 3.78118888D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.11818025 RMS(Int)= 0.01699115 Iteration 2 RMS(Cart)= 0.02343526 RMS(Int)= 0.00091737 Iteration 3 RMS(Cart)= 0.00087363 RMS(Int)= 0.00033128 Iteration 4 RMS(Cart)= 0.00000156 RMS(Int)= 0.00033127 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62742 0.00059 0.00000 0.00139 0.00135 2.62876 R2 2.62643 0.00036 0.00000 0.00083 0.00082 2.62724 R3 2.05206 -0.00001 0.00000 -0.00002 -0.00002 2.05204 R4 2.62624 0.00028 0.00000 0.00065 0.00062 2.62686 R5 2.05184 -0.00002 0.00000 -0.00005 -0.00005 2.05179 R6 2.64150 -0.00011 0.00000 -0.00033 -0.00031 2.64118 R7 2.04286 0.00000 0.00000 -0.00001 -0.00001 2.04285 R8 2.68805 -0.00230 0.00000 -0.00558 -0.00554 2.68251 R9 2.83328 -0.00235 0.00000 -0.00714 -0.00714 2.82614 R10 2.66182 -0.00019 0.00000 -0.00050 -0.00047 2.66134 R11 2.88006 -0.00175 0.00000 -0.00575 -0.00575 2.87432 R12 2.04563 -0.00004 0.00000 -0.00012 -0.00012 2.04551 R13 2.54030 -0.00642 0.00000 -0.01131 -0.01131 2.52899 R14 2.30867 -0.00661 0.00000 -0.00695 -0.00695 2.30172 R15 1.84705 -0.00021 0.00000 -0.00040 -0.00040 1.84665 R16 2.32873 -0.01659 0.00000 -0.01832 -0.01832 2.31041 R17 2.34524 -0.01213 0.00000 -0.01393 -0.01393 2.33131 A1 2.08486 0.00009 0.00000 0.00108 0.00105 2.08591 A2 2.10973 -0.00004 0.00000 -0.00050 -0.00051 2.10922 A3 2.08860 -0.00005 0.00000 -0.00056 -0.00057 2.08803 A4 2.07827 0.00010 0.00000 0.00107 0.00103 2.07930 A5 2.11484 -0.00003 0.00000 -0.00045 -0.00044 2.11440 A6 2.09008 -0.00006 0.00000 -0.00063 -0.00063 2.08945 A7 2.12117 -0.00088 0.00000 -0.00377 -0.00377 2.11741 A8 2.10833 0.00035 0.00000 0.00130 0.00126 2.10959 A9 2.05368 0.00053 0.00000 0.00244 0.00240 2.05608 A10 2.10618 0.00081 0.00000 0.00275 0.00272 2.10890 A11 1.96710 0.00312 0.00000 0.01229 0.01209 1.97919 A12 2.20981 -0.00394 0.00000 -0.01544 -0.01561 2.19420 A13 2.02087 0.00081 0.00000 0.00279 0.00266 2.02353 A14 2.33682 -0.00445 0.00000 -0.01746 -0.01773 2.31908 A15 1.92544 0.00363 0.00000 0.01429 0.01397 1.93941 A16 2.15501 -0.00092 0.00000 -0.00392 -0.00387 2.15114 A17 2.09486 0.00039 0.00000 0.00152 0.00147 2.09633 A18 2.03331 0.00053 0.00000 0.00237 0.00232 2.03563 A19 2.07236 -0.00251 0.00000 -0.01030 -0.01085 2.06151 A20 2.10068 0.00310 0.00000 0.01180 0.01124 2.11192 A21 2.10988 -0.00061 0.00000 -0.00284 -0.00339 2.10649 A22 1.82203 0.00006 0.00000 0.00037 0.00037 1.82240 A23 2.08192 -0.00068 0.00000 -0.00316 -0.00458 2.07734 A24 2.03191 0.00391 0.00000 0.01487 0.01345 2.04536 A25 2.16924 -0.00323 0.00000 -0.01317 -0.01460 2.15463 D1 -0.00273 0.00036 0.00000 0.01270 0.01273 0.01000 D2 3.13805 0.00013 0.00000 0.00437 0.00438 -3.14076 D3 -3.14149 0.00008 0.00000 0.00214 0.00211 -3.13938 D4 -0.00072 -0.00015 0.00000 -0.00618 -0.00624 -0.00695 D5 0.00280 -0.00015 0.00000 -0.00623 -0.00630 -0.00351 D6 3.14078 -0.00043 0.00000 -0.01659 -0.01675 3.12403 D7 -3.14159 0.00013 0.00000 0.00419 0.00418 -3.13741 D8 -0.00361 -0.00015 0.00000 -0.00617 -0.00626 -0.00987 D9 0.00279 -0.00010 0.00000 -0.00391 -0.00391 -0.00113 D10 3.14073 -0.00044 0.00000 -0.01654 -0.01663 3.12410 D11 -3.13800 0.00013 0.00000 0.00430 0.00431 -3.13369 D12 -0.00005 -0.00021 0.00000 -0.00834 -0.00840 -0.00846 D13 -0.00277 -0.00039 0.00000 -0.01178 -0.01178 -0.01455 D14 3.12445 -0.00096 0.00000 -0.03996 -0.04031 3.08414 D15 -3.14082 -0.00006 0.00000 0.00047 0.00057 -3.14026 D16 -0.01360 -0.00062 0.00000 -0.02771 -0.02797 -0.04157 D17 0.00256 0.00057 0.00000 0.01755 0.01755 0.02012 D18 -3.12705 0.00138 0.00000 0.06307 0.06281 -3.06425 D19 -3.12251 0.00116 0.00000 0.04967 0.04954 -3.07298 D20 0.03106 0.00196 0.00000 0.09518 0.09479 0.12585 D21 -2.98255 0.00261 0.00000 0.29390 0.29382 -2.68873 D22 0.14288 0.00180 0.00000 0.19787 0.19794 0.34082 D23 0.14364 0.00205 0.00000 0.26391 0.26384 0.40748 D24 -3.01411 0.00125 0.00000 0.16788 0.16796 -2.84615 D25 -0.00264 -0.00031 0.00000 -0.00883 -0.00875 -0.01140 D26 -3.14074 -0.00005 0.00000 0.00119 0.00135 -3.13939 D27 3.12975 -0.00098 0.00000 -0.04401 -0.04450 3.08524 D28 -0.00835 -0.00072 0.00000 -0.03399 -0.03440 -0.04275 D29 0.10745 0.00162 0.00000 0.17746 0.17758 0.28503 D30 -3.05882 0.00064 0.00000 0.11602 0.11599 -2.94283 D31 -3.02264 0.00241 0.00000 0.22121 0.22125 -2.80140 D32 0.09427 0.00143 0.00000 0.15977 0.15966 0.25393 D33 3.11249 -0.00051 0.00000 -0.03227 -0.03207 3.08042 D34 -0.00429 0.00042 0.00000 0.02930 0.02910 0.02481 Item Value Threshold Converged? Maximum Force 0.016594 0.000450 NO RMS Force 0.002957 0.000300 NO Maximum Displacement 0.760106 0.001800 NO RMS Displacement 0.132833 0.001200 NO Predicted change in Energy=-3.125502D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000432 0.006891 -0.001108 2 6 0 0.001824 -0.035586 1.389324 3 6 0 1.216833 -0.030010 2.064625 4 6 0 2.431358 0.015971 1.374512 5 6 0 2.461345 0.040861 -0.044477 6 6 0 1.208246 0.041863 -0.687216 7 1 0 1.218037 0.058607 -1.769479 8 6 0 3.596304 0.003871 -1.056410 9 8 0 4.802667 -0.395584 -0.636734 10 1 0 5.352656 -0.398284 -1.444466 11 8 0 3.395081 0.242065 -2.233840 12 7 0 3.623284 0.093271 2.274478 13 8 0 4.651614 0.603990 1.854367 14 8 0 3.468113 -0.257810 3.446922 15 1 0 1.251038 -0.046074 3.144996 16 1 0 -0.926443 -0.064306 1.951794 17 1 0 -0.933416 0.005806 -0.556720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391082 0.000000 3 C 2.397988 1.390075 0.000000 4 C 2.793925 2.430125 1.397655 0.000000 5 C 2.462394 2.847959 2.449927 1.419524 0.000000 6 C 1.390277 2.402805 2.752793 2.397373 1.408322 7 H 2.148134 3.386160 3.835128 3.370259 2.126443 8 C 3.748358 4.347811 3.924779 2.695669 1.521022 9 O 4.861663 5.223275 4.504352 3.136495 2.454188 10 H 5.559047 6.065749 5.436393 4.080714 3.242298 11 O 4.070615 4.971780 4.826550 3.741669 2.388651 12 N 4.279845 3.730291 2.418728 1.495528 2.594302 13 O 5.043892 4.716552 3.499126 2.346394 2.952964 14 O 4.897937 4.037110 2.651585 2.333388 3.645909 15 H 3.386289 2.154769 1.081032 2.128759 3.412497 16 H 2.162496 1.085761 2.146518 3.408009 3.933607 17 H 1.085894 2.159508 3.390620 3.879622 3.433370 6 7 8 9 10 6 C 0.000000 7 H 1.082437 0.000000 8 C 2.416727 2.483469 0.000000 9 O 3.621294 3.786683 1.338284 0.000000 10 H 4.235951 4.172463 1.843119 0.977203 0.000000 11 O 2.685958 2.233564 1.218017 2.222305 2.205732 12 N 3.821869 4.705316 3.332197 3.178849 4.130726 13 O 4.316527 5.021867 3.153799 2.688410 3.518283 14 O 4.721007 5.689798 4.512750 4.298403 5.243750 15 H 3.833459 4.915700 4.811921 5.199779 6.165264 16 H 3.395960 4.296717 5.432236 6.295469 7.146552 17 H 2.145938 2.470288 4.557199 5.750667 6.361296 11 12 13 14 15 11 O 0.000000 12 N 4.516541 0.000000 13 O 4.292237 1.222615 0.000000 14 O 5.703180 1.233678 2.163239 0.000000 15 H 5.797569 2.530765 3.694891 2.247535 0.000000 16 H 6.024032 4.563877 5.618792 4.645964 2.483040 17 H 4.648058 5.365338 6.112588 5.955847 4.298515 16 17 16 H 0.000000 17 H 2.509503 0.000000 Stoichiometry C7H5NO4 Framework group C1[X(C7H5NO4)] Deg. of freedom 45 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 -0.962271 2.544587 0.011862 2 6 0 -2.109756 1.759148 -0.026507 3 6 0 -1.982519 0.374923 -0.032838 4 6 0 -0.727478 -0.239416 -0.002819 5 6 0 0.461613 0.535631 0.017510 6 6 0 0.286069 1.932905 0.030951 7 1 0 1.185595 2.534853 0.044366 8 6 0 1.936858 0.169088 -0.035481 9 8 0 2.266737 -1.060727 -0.447476 10 1 0 3.243873 -1.059544 -0.458873 11 8 0 2.798003 0.997239 0.201502 12 7 0 -0.798168 -1.731799 0.063500 13 8 0 0.133052 -2.348202 0.561160 14 8 0 -1.857109 -2.261921 -0.282295 15 1 0 -2.855675 -0.262300 -0.046083 16 1 0 -3.097851 2.208900 -0.042923 17 1 0 -1.029337 3.628379 0.019809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1361769 1.0467394 0.5574164 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 356 primitive gaussians, 190 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 675.1202182621 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 190 RedAO= T EigKep= 3.91D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/273448/Gau-10168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999819 0.000275 0.000859 -0.019016 Ang= 2.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -625.299363008 A.U. after 17 cycles NFock= 17 Conv=0.40D-08 -V/T= 2.0090 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000084026 -0.000101967 0.000239697 2 6 -0.000066649 0.000375330 -0.000303580 3 6 0.002143361 0.000735313 0.000890443 4 6 0.001951665 -0.003046914 -0.001591526 5 6 -0.000443689 -0.000452881 0.000212253 6 6 0.001549360 -0.000564235 -0.000575274 7 1 -0.000028047 0.000289659 -0.000482558 8 6 -0.001990240 -0.001420050 -0.001452051 9 8 -0.001208245 -0.001682753 0.006650200 10 1 0.000748293 -0.000309462 0.001312494 11 8 -0.000438085 0.002963744 0.002021816 12 7 -0.001235531 0.009463592 0.004481667 13 8 0.000656492 0.000192383 -0.008420318 14 8 -0.001702941 -0.006097773 -0.003797974 15 1 0.000146588 -0.000382907 0.000780233 16 1 0.000011327 -0.000081150 -0.000062132 17 1 -0.000009631 0.000120071 0.000096609 ------------------------------------------------------------------- Cartesian Forces: Max 0.009463592 RMS 0.002565168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018049892 RMS 0.004759743 Search for a local minimum. Step number 2 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.87D-03 DEPred=-3.13D-03 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 6.08D-01 DXNew= 5.0454D-01 1.8237D+00 Trust test= 1.56D+00 RLast= 6.08D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00013 0.00420 0.01005 0.01297 0.01466 Eigenvalues --- 0.01724 0.02003 0.02097 0.02135 0.02179 Eigenvalues --- 0.02216 0.02221 0.02227 0.02432 0.15996 Eigenvalues --- 0.15998 0.15999 0.16000 0.16047 0.20859 Eigenvalues --- 0.22000 0.22660 0.24442 0.24966 0.24975 Eigenvalues --- 0.24989 0.25000 0.29731 0.32250 0.35290 Eigenvalues --- 0.35304 0.35681 0.35847 0.37811 0.41527 Eigenvalues --- 0.44165 0.45213 0.46069 0.46736 0.47325 Eigenvalues --- 0.51886 0.63011 0.87276 0.94266 2.01278 RFO step: Lambda=-5.27363345D-03 EMin= 1.32117168D-04 Quartic linear search produced a step of 0.39760. Iteration 1 RMS(Cart)= 0.16748696 RMS(Int)= 0.02145631 Iteration 2 RMS(Cart)= 0.03121112 RMS(Int)= 0.00120626 Iteration 3 RMS(Cart)= 0.00103284 RMS(Int)= 0.00086661 Iteration 4 RMS(Cart)= 0.00000185 RMS(Int)= 0.00086661 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62876 0.00274 0.00053 0.00415 0.00452 2.63329 R2 2.62724 0.00152 0.00032 0.00246 0.00272 2.62996 R3 2.05204 -0.00004 -0.00001 -0.00007 -0.00007 2.05197 R4 2.62686 0.00163 0.00025 0.00205 0.00216 2.62902 R5 2.05179 -0.00004 -0.00002 -0.00013 -0.00014 2.05165 R6 2.64118 -0.00259 -0.00012 -0.00173 -0.00182 2.63937 R7 2.04285 0.00079 0.00000 0.00034 0.00034 2.04319 R8 2.68251 -0.01081 -0.00220 -0.01688 -0.01887 2.66364 R9 2.82614 -0.00629 -0.00284 -0.01919 -0.02204 2.80410 R10 2.66134 -0.00227 -0.00019 -0.00199 -0.00207 2.65927 R11 2.87432 -0.00782 -0.00228 -0.01715 -0.01943 2.85488 R12 2.04551 0.00049 -0.00005 -0.00004 -0.00008 2.04542 R13 2.52899 0.00267 -0.00450 -0.02475 -0.02925 2.49974 R14 2.30172 -0.00130 -0.00276 -0.01600 -0.01876 2.28296 R15 1.84665 -0.00066 -0.00016 -0.00112 -0.00128 1.84536 R16 2.31041 0.00353 -0.00728 -0.04090 -0.04818 2.26223 R17 2.33131 -0.00166 -0.00554 -0.03191 -0.03744 2.29387 A1 2.08591 0.00022 0.00042 0.00302 0.00328 2.08919 A2 2.10922 -0.00020 -0.00020 -0.00160 -0.00186 2.10737 A3 2.08803 -0.00002 -0.00023 -0.00155 -0.00182 2.08621 A4 2.07930 0.00041 0.00041 0.00309 0.00331 2.08261 A5 2.11440 -0.00025 -0.00018 -0.00145 -0.00162 2.11278 A6 2.08945 -0.00016 -0.00025 -0.00176 -0.00199 2.08746 A7 2.11741 -0.00418 -0.00150 -0.01143 -0.01298 2.10443 A8 2.10959 0.00220 0.00050 0.00442 0.00472 2.11431 A9 2.05608 0.00198 0.00095 0.00669 0.00750 2.06358 A10 2.10890 0.00386 0.00108 0.00820 0.00914 2.11804 A11 1.97919 0.01021 0.00481 0.03374 0.03746 2.01665 A12 2.19420 -0.01410 -0.00621 -0.04391 -0.05074 2.14346 A13 2.02353 0.00422 0.00106 0.00829 0.00875 2.03229 A14 2.31908 -0.01805 -0.00705 -0.05133 -0.05922 2.25986 A15 1.93941 0.01380 0.00555 0.04021 0.04408 1.98349 A16 2.15114 -0.00454 -0.00154 -0.01185 -0.01324 2.13790 A17 2.09633 0.00223 0.00059 0.00486 0.00521 2.10154 A18 2.03563 0.00231 0.00092 0.00678 0.00754 2.04317 A19 2.06151 -0.01381 -0.00431 -0.03264 -0.03833 2.02317 A20 2.11192 0.00546 0.00447 0.02912 0.03211 2.14403 A21 2.10649 0.00844 -0.00135 -0.00133 -0.00400 2.10249 A22 1.82240 0.00256 0.00015 0.00341 0.00356 1.82596 A23 2.07734 -0.00795 -0.00182 -0.00812 -0.01099 2.06635 A24 2.04536 0.00017 0.00535 0.03731 0.04160 2.08696 A25 2.15463 0.00861 -0.00581 -0.01944 -0.02630 2.12834 D1 0.01000 0.00024 0.00506 0.02374 0.02903 0.03902 D2 -3.14076 0.00012 0.00174 0.00858 0.01037 -3.13039 D3 -3.13938 0.00006 0.00084 0.00501 0.00565 -3.13374 D4 -0.00695 -0.00006 -0.00248 -0.01015 -0.01301 -0.01997 D5 -0.00351 -0.00019 -0.00251 -0.01079 -0.01373 -0.01724 D6 3.12403 -0.00037 -0.00666 -0.02924 -0.03689 3.08714 D7 -3.13741 -0.00002 0.00166 0.00771 0.00937 -3.12804 D8 -0.00987 -0.00020 -0.00249 -0.01073 -0.01379 -0.02366 D9 -0.00113 0.00001 -0.00156 -0.00639 -0.00800 -0.00913 D10 3.12410 -0.00033 -0.00661 -0.02977 -0.03701 3.08709 D11 -3.13369 0.00013 0.00172 0.00855 0.01038 -3.12331 D12 -0.00846 -0.00022 -0.00334 -0.01484 -0.01863 -0.02709 D13 -0.01455 -0.00037 -0.00468 -0.02478 -0.02947 -0.04401 D14 3.08414 -0.00150 -0.01603 -0.07301 -0.09132 2.99282 D15 -3.14026 -0.00004 0.00022 -0.00207 -0.00126 -3.14152 D16 -0.04157 -0.00118 -0.01112 -0.05030 -0.06312 -0.10469 D17 0.02012 0.00049 0.00698 0.03642 0.04357 0.06368 D18 -3.06425 0.00068 0.02497 0.10455 0.12780 -2.93644 D19 -3.07298 0.00106 0.01970 0.08872 0.10756 -2.96542 D20 0.12585 0.00125 0.03769 0.15684 0.19180 0.31764 D21 -2.68873 -0.00208 0.11682 0.12702 0.24371 -2.44502 D22 0.34082 0.00633 0.07870 0.21863 0.29725 0.63807 D23 0.40748 -0.00272 0.10490 0.07766 0.18264 0.59012 D24 -2.84615 0.00570 0.06678 0.16927 0.23618 -2.60997 D25 -0.01140 -0.00015 -0.00348 -0.01901 -0.02208 -0.03348 D26 -3.13939 0.00003 0.00054 -0.00116 0.00036 -3.13903 D27 3.08524 -0.00129 -0.01769 -0.07534 -0.09621 2.98903 D28 -0.04275 -0.00112 -0.01368 -0.05749 -0.07377 -0.11652 D29 0.28503 0.00061 0.07060 0.13202 0.20321 0.48823 D30 -2.94283 0.00227 0.04612 0.06804 0.11415 -2.82869 D31 -2.80140 0.00098 0.08797 0.19832 0.28629 -2.51510 D32 0.25393 0.00263 0.06348 0.13434 0.19724 0.45116 D33 3.08042 0.00086 -0.01275 -0.03305 -0.04498 3.03544 D34 0.02481 -0.00064 0.01157 0.02914 0.03988 0.06469 Item Value Threshold Converged? Maximum Force 0.018050 0.000450 NO RMS Force 0.004760 0.000300 NO Maximum Displacement 0.781570 0.001800 NO RMS Displacement 0.184922 0.001200 NO Predicted change in Energy=-6.756779D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004406 0.026877 -0.004326 2 6 0 0.005150 -0.107513 1.382621 3 6 0 1.220226 -0.094749 2.060058 4 6 0 2.421921 0.040077 1.361128 5 6 0 2.447524 0.113989 -0.046238 6 6 0 1.199314 0.124691 -0.695965 7 1 0 1.207239 0.178769 -1.776976 8 6 0 3.622032 0.020498 -0.991817 9 8 0 4.651345 -0.693266 -0.566521 10 1 0 5.260178 -0.726554 -1.329289 11 8 0 3.573985 0.404402 -2.136279 12 7 0 3.630670 0.237747 2.198811 13 8 0 4.459459 1.017579 1.827240 14 8 0 3.724632 -0.341822 3.261230 15 1 0 1.259256 -0.146521 3.139322 16 1 0 -0.920459 -0.195978 1.943097 17 1 0 -0.939956 0.027315 -0.555531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393476 0.000000 3 C 2.403371 1.391219 0.000000 4 C 2.784187 2.421368 1.396693 0.000000 5 C 2.453835 2.838290 2.446694 1.409538 0.000000 6 C 1.391716 2.408415 2.764824 2.394485 1.407227 7 H 2.152543 3.392643 3.846792 3.367845 2.130248 8 C 3.758488 4.328531 3.885343 2.641402 1.510738 9 O 4.744543 5.072415 4.362307 3.037097 2.403993 10 H 5.480787 5.945838 5.311126 3.985194 3.203710 11 O 4.182419 5.037986 4.837208 3.700249 2.391972 12 N 4.255826 3.732260 2.437222 1.483867 2.540747 13 O 4.925668 4.615667 3.432799 2.307451 2.893834 14 O 4.970464 4.173562 2.788532 2.335228 3.574648 15 H 3.392555 2.158773 1.081210 2.132740 3.409932 16 H 2.163625 1.085685 2.146266 3.400869 3.923881 17 H 1.085855 2.160518 3.394494 3.869878 3.426647 6 7 8 9 10 6 C 0.000000 7 H 1.082392 0.000000 8 C 2.442938 2.544159 0.000000 9 O 3.549976 3.753333 1.322808 0.000000 10 H 4.197182 4.176882 1.831801 0.976524 0.000000 11 O 2.791381 2.404474 1.208091 2.197662 2.184844 12 N 3.782063 4.656541 3.198027 3.091217 4.004080 13 O 4.218098 4.926550 3.105243 2.948542 3.694161 14 O 4.717441 5.656129 4.269685 3.953984 4.855798 15 H 3.845331 4.927322 4.762028 5.053560 6.025968 16 H 3.400134 4.301916 5.412468 6.131108 7.013579 17 H 2.146084 2.474937 4.582807 5.637553 6.293542 11 12 13 14 15 11 O 0.000000 12 N 4.338662 0.000000 13 O 4.107253 1.197118 0.000000 14 O 5.450931 1.213863 2.108143 0.000000 15 H 5.787353 2.579889 3.649381 2.476102 0.000000 16 H 6.099328 4.578896 5.516308 4.830695 2.486877 17 H 4.797564 5.340534 5.984304 6.038402 4.303335 16 17 16 H 0.000000 17 H 2.508662 0.000000 Stoichiometry C7H5NO4 Framework group C1[X(C7H5NO4)] Deg. of freedom 45 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 -1.933978 1.927952 0.034140 2 6 0 -2.651963 0.741631 -0.103386 3 6 0 -1.968902 -0.470252 -0.119450 4 6 0 -0.576862 -0.502678 -0.010250 5 6 0 0.180668 0.683543 0.066064 6 6 0 -0.544686 1.888753 0.106276 7 1 0 0.027118 2.806062 0.162465 8 6 0 1.674086 0.878807 -0.051856 9 8 0 2.317121 -0.011222 -0.789539 10 1 0 3.233786 0.322342 -0.834913 11 8 0 2.237236 1.874962 0.335471 12 7 0 0.020538 -1.850473 0.158345 13 8 0 0.935402 -1.976398 0.920091 14 8 0 -0.464186 -2.797934 -0.425456 15 1 0 -2.499705 -1.410595 -0.174389 16 1 0 -3.735452 0.747526 -0.172164 17 1 0 -2.444265 2.886166 0.056835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1152010 1.0767166 0.5857442 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 356 primitive gaussians, 190 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 679.7219576474 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 190 RedAO= T EigKep= 4.02D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/273448/Gau-10168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.977520 0.001059 0.001772 -0.210832 Ang= 24.34 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -625.300565722 A.U. after 17 cycles NFock= 17 Conv=0.37D-08 -V/T= 2.0086 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000014848 -0.001111313 0.000676572 2 6 -0.000258637 0.001049792 -0.000860272 3 6 0.005489049 0.002224914 0.001035895 4 6 -0.002141942 -0.000193278 -0.000541938 5 6 -0.003690602 -0.001671302 0.000342514 6 6 0.004647213 -0.001303636 -0.000749076 7 1 0.000054697 0.000411857 -0.001470635 8 6 -0.014479129 -0.000425922 -0.000073922 9 8 0.013695077 -0.008685239 0.017613228 10 1 0.001854075 -0.000575268 0.001716575 11 8 -0.005273430 0.012456960 -0.011549661 12 7 -0.013672739 -0.013389756 0.001355772 13 8 0.027901574 0.034685429 -0.032061437 14 8 -0.014272756 -0.022837573 0.022476239 15 1 0.000400626 -0.000831199 0.002034211 16 1 -0.000128423 -0.000353482 -0.000317419 17 1 -0.000139500 0.000549017 0.000373354 ------------------------------------------------------------------- Cartesian Forces: Max 0.034685429 RMS 0.010670886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051859372 RMS 0.009672841 Search for a local minimum. Step number 3 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.20D-03 DEPred=-6.76D-03 R= 1.78D-01 Trust test= 1.78D-01 RLast= 7.33D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00084 0.00423 0.01081 0.01496 0.01561 Eigenvalues --- 0.01849 0.02098 0.02124 0.02179 0.02212 Eigenvalues --- 0.02222 0.02224 0.02428 0.02632 0.14696 Eigenvalues --- 0.15988 0.15994 0.15996 0.16013 0.16071 Eigenvalues --- 0.21997 0.22673 0.24339 0.24856 0.24904 Eigenvalues --- 0.24951 0.25006 0.29730 0.31737 0.32657 Eigenvalues --- 0.35290 0.35304 0.35703 0.35884 0.39623 Eigenvalues --- 0.41554 0.44439 0.46061 0.46669 0.47322 Eigenvalues --- 0.51888 0.60052 0.87317 0.94199 1.97511 RFO step: Lambda=-4.71932990D-03 EMin= 8.36371797D-04 Quartic linear search produced a step of -0.40379. Iteration 1 RMS(Cart)= 0.08874345 RMS(Int)= 0.00554742 Iteration 2 RMS(Cart)= 0.00663243 RMS(Int)= 0.00196905 Iteration 3 RMS(Cart)= 0.00004027 RMS(Int)= 0.00196869 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00196869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63329 0.00258 -0.00183 0.00568 0.00390 2.63719 R2 2.62996 0.00186 -0.00110 0.00385 0.00277 2.63274 R3 2.05197 -0.00007 0.00003 -0.00014 -0.00011 2.05186 R4 2.62902 0.00230 -0.00087 0.00376 0.00293 2.63195 R5 2.05165 -0.00003 0.00006 -0.00014 -0.00008 2.05156 R6 2.63937 -0.00517 0.00073 -0.00620 -0.00547 2.63390 R7 2.04319 0.00208 -0.00014 0.00280 0.00266 2.04585 R8 2.66364 -0.00957 0.00762 -0.02204 -0.01449 2.64916 R9 2.80410 -0.00489 0.00890 -0.02286 -0.01397 2.79014 R10 2.65927 -0.00484 0.00084 -0.00650 -0.00570 2.65358 R11 2.85488 -0.00826 0.00785 -0.02473 -0.01689 2.83799 R12 2.04542 0.00149 0.00003 0.00177 0.00181 2.04723 R13 2.49974 0.02331 0.01181 -0.00727 0.00454 2.50429 R14 2.28296 0.01511 0.00757 -0.00904 -0.00146 2.28150 R15 1.84536 -0.00017 0.00052 -0.00096 -0.00044 1.84493 R16 2.26223 0.05186 0.01946 -0.01663 0.00283 2.26505 R17 2.29387 0.02947 0.01512 -0.01712 -0.00200 2.29187 A1 2.08919 0.00040 -0.00133 0.00487 0.00359 2.09278 A2 2.10737 -0.00054 0.00075 -0.00350 -0.00273 2.10464 A3 2.08621 0.00015 0.00073 -0.00148 -0.00073 2.08548 A4 2.08261 0.00064 -0.00134 0.00522 0.00393 2.08654 A5 2.11278 -0.00064 0.00065 -0.00348 -0.00283 2.10995 A6 2.08746 0.00001 0.00080 -0.00177 -0.00097 2.08649 A7 2.10443 -0.00484 0.00524 -0.01783 -0.01258 2.09185 A8 2.11431 0.00274 -0.00191 0.00834 0.00649 2.12080 A9 2.06358 0.00213 -0.00303 0.00945 0.00646 2.07004 A10 2.11804 0.00413 -0.00369 0.01217 0.00855 2.12659 A11 2.01665 0.00626 -0.01513 0.03668 0.02195 2.03860 A12 2.14346 -0.01034 0.02049 -0.05021 -0.02953 2.11394 A13 2.03229 0.00512 -0.00353 0.01392 0.01061 2.04290 A14 2.25986 -0.01662 0.02391 -0.06633 -0.04217 2.21769 A15 1.98349 0.01159 -0.01780 0.05029 0.03311 2.01660 A16 2.13790 -0.00538 0.00535 -0.01897 -0.01369 2.12422 A17 2.10154 0.00277 -0.00210 0.00873 0.00669 2.10823 A18 2.04317 0.00263 -0.00304 0.01031 0.00731 2.05048 A19 2.02317 -0.01519 0.01548 -0.03978 -0.02973 1.99345 A20 2.14403 -0.00019 -0.01297 0.03314 0.01475 2.15878 A21 2.10249 0.01647 0.00162 0.03198 0.02816 2.13065 A22 1.82596 0.00448 -0.00144 0.01304 0.01160 1.83756 A23 2.06635 -0.01186 0.00444 -0.03008 -0.03349 2.03286 A24 2.08696 -0.01584 -0.01680 0.00011 -0.02453 2.06243 A25 2.12834 0.02781 0.01062 0.01909 0.02150 2.14983 D1 0.03902 -0.00057 -0.01172 0.01031 -0.00150 0.03752 D2 -3.13039 0.00004 -0.00419 0.00879 0.00458 -3.12581 D3 -3.13374 -0.00005 -0.00228 0.00596 0.00380 -3.12994 D4 -0.01997 0.00056 0.00525 0.00444 0.00988 -0.01008 D5 -0.01724 -0.00014 0.00554 -0.00880 -0.00302 -0.02025 D6 3.08714 0.00061 0.01490 -0.00639 0.00902 3.09616 D7 -3.12804 -0.00065 -0.00378 -0.00446 -0.00822 -3.13626 D8 -0.02366 0.00010 0.00557 -0.00205 0.00381 -0.01985 D9 -0.00913 0.00018 0.00323 -0.00290 0.00036 -0.00877 D10 3.08709 0.00093 0.01495 -0.00379 0.01146 3.09855 D11 -3.12331 -0.00040 -0.00419 -0.00137 -0.00561 -3.12892 D12 -0.02709 0.00034 0.00752 -0.00226 0.00549 -0.02160 D13 -0.04401 0.00082 0.01190 -0.00656 0.00534 -0.03868 D14 2.99282 0.00072 0.03688 -0.02365 0.01432 3.00714 D15 -3.14152 0.00007 0.00051 -0.00569 -0.00546 3.13620 D16 -0.10469 -0.00003 0.02549 -0.02278 0.00352 -0.10117 D17 0.06368 -0.00118 -0.01759 0.00876 -0.00895 0.05473 D18 -2.93644 -0.00322 -0.05161 0.02368 -0.02705 -2.96350 D19 -2.96542 -0.00216 -0.04343 0.02148 -0.02158 -2.98700 D20 0.31764 -0.00420 -0.07745 0.03640 -0.03968 0.27797 D21 -2.44502 -0.00327 -0.09841 0.11712 0.01769 -2.42733 D22 0.63807 -0.00025 -0.12003 -0.08822 -0.20711 0.43097 D23 0.59012 -0.00239 -0.07375 0.10400 0.02911 0.61923 D24 -2.60997 0.00063 -0.09537 -0.10134 -0.19569 -2.80566 D25 -0.03348 0.00110 0.00892 -0.00038 0.00832 -0.02516 D26 -3.13903 0.00036 -0.00015 -0.00270 -0.00334 3.14082 D27 2.98903 0.00057 0.03885 -0.02208 0.01836 3.00739 D28 -0.11652 -0.00016 0.02979 -0.02441 0.00670 -0.10982 D29 0.48823 -0.00415 -0.08205 -0.05754 -0.13964 0.34859 D30 -2.82869 0.00441 -0.04609 0.10839 0.06196 -2.76673 D31 -2.51510 -0.00579 -0.11560 -0.04086 -0.15613 -2.67123 D32 0.45116 0.00276 -0.07964 0.12507 0.04547 0.49663 D33 3.03544 0.00412 0.01816 0.09328 0.11160 -3.13614 D34 0.06469 -0.00252 -0.01610 -0.06877 -0.08504 -0.02035 Item Value Threshold Converged? Maximum Force 0.051859 0.000450 NO RMS Force 0.009673 0.000300 NO Maximum Displacement 0.355874 0.001800 NO RMS Displacement 0.090376 0.001200 NO Predicted change in Energy=-4.072504D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027787 0.044201 0.007965 2 6 0 0.006809 -0.089106 1.396693 3 6 0 1.234312 -0.109135 2.054447 4 6 0 2.415712 -0.006780 1.321989 5 6 0 2.413764 0.071584 -0.077690 6 6 0 1.162274 0.110897 -0.713330 7 1 0 1.152563 0.172221 -1.794898 8 6 0 3.601331 -0.028494 -0.991515 9 8 0 4.659574 -0.610367 -0.445866 10 1 0 5.345069 -0.601638 -1.140968 11 8 0 3.617278 0.403736 -2.118697 12 7 0 3.666267 0.141281 2.092816 13 8 0 4.470118 0.919424 1.662708 14 8 0 3.689928 -0.276182 3.231262 15 1 0 1.297183 -0.171500 3.133437 16 1 0 -0.910635 -0.157250 1.973121 17 1 0 -0.975649 0.072650 -0.520906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395540 0.000000 3 C 2.409252 1.392769 0.000000 4 C 2.774878 2.411466 1.393799 0.000000 5 C 2.443207 2.827199 2.443312 1.401873 0.000000 6 C 1.393184 2.413980 2.777444 2.393215 1.404212 7 H 2.158687 3.401073 3.860479 3.367873 2.132969 8 C 3.764937 4.315993 3.858389 2.599705 1.501802 9 O 4.754553 5.031397 4.270271 2.919683 2.375768 10 H 5.532155 5.932911 5.229872 3.873132 3.190037 11 O 4.235382 5.063234 4.832876 3.667507 2.392589 12 N 4.242884 3.732197 2.445115 1.476477 2.506934 13 O 4.871893 4.583560 3.417870 2.279150 2.824254 14 O 4.930892 4.118981 2.728159 2.311174 3.563523 15 H 3.401565 2.165209 1.082618 2.135318 3.408398 16 H 2.163756 1.085641 2.147027 3.392815 3.912776 17 H 1.085797 2.160689 3.398443 3.860557 3.418268 6 7 8 9 10 6 C 0.000000 7 H 1.083348 0.000000 8 C 2.458824 2.584990 0.000000 9 O 3.580903 3.838158 1.325212 0.000000 10 H 4.264546 4.313187 1.841589 0.976292 0.000000 11 O 2.843915 2.496650 1.207318 2.216563 2.225307 12 N 3.761032 4.629685 3.089682 2.827815 3.718556 13 O 4.152241 4.849692 2.949277 2.611941 3.307532 14 O 4.700923 5.648147 4.230962 3.817481 4.686342 15 H 3.859477 4.942423 4.727026 4.930485 5.902621 16 H 3.403803 4.308515 5.400322 6.089666 7.002061 17 H 2.146906 2.482389 4.602222 5.676960 6.386753 11 12 13 14 15 11 O 0.000000 12 N 4.219967 0.000000 13 O 3.910536 1.198614 0.000000 14 O 5.393480 1.212805 2.120974 0.000000 15 H 5.770498 2.606393 3.663424 2.397031 0.000000 16 H 6.128594 4.588189 5.496188 4.770980 2.494192 17 H 4.874169 5.327629 5.928033 5.997338 4.310406 16 17 16 H 0.000000 17 H 2.505444 0.000000 Stoichiometry C7H5NO4 Framework group C1[X(C7H5NO4)] Deg. of freedom 45 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 -2.308068 1.486862 0.044587 2 6 0 -2.753375 0.169365 -0.071326 3 6 0 -1.825508 -0.868720 -0.106618 4 6 0 -0.462883 -0.584039 -0.036714 5 6 0 0.015595 0.732275 0.023494 6 6 0 -0.941931 1.757893 0.078818 7 1 0 -0.579890 2.777853 0.126272 8 6 0 1.441433 1.184142 -0.111453 9 8 0 2.235879 0.306171 -0.706609 10 1 0 3.117723 0.724874 -0.720202 11 8 0 1.851580 2.240251 0.305716 12 7 0 0.451794 -1.735322 0.097058 13 8 0 1.371672 -1.601828 0.853814 14 8 0 0.075341 -2.815483 -0.305970 15 1 0 -2.136748 -1.904449 -0.156178 16 1 0 -3.813902 -0.058809 -0.114174 17 1 0 -3.017094 2.308227 0.084546 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1670339 1.0911029 0.5955404 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 356 primitive gaussians, 190 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 685.6487911855 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 190 RedAO= T EigKep= 3.96D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/273448/Gau-10168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994869 0.008486 -0.004118 -0.100728 Ang= 11.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -625.299702183 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0085 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000103930 -0.000822945 0.000342312 2 6 0.000379690 0.001295611 -0.001648051 3 6 0.003154070 0.001143606 0.001126357 4 6 -0.000590366 -0.008829734 -0.004637762 5 6 -0.007668981 -0.007088373 -0.005155877 6 6 0.003247334 -0.000291097 0.000102874 7 1 -0.000050720 0.000155234 -0.001118867 8 6 -0.005396319 0.016589341 0.009194078 9 8 0.011258449 -0.015888229 0.003939239 10 1 0.001650438 -0.000374281 0.001518250 11 8 -0.006242779 0.002102028 -0.014070688 12 7 -0.034081664 0.015862685 0.011801174 13 8 0.035894825 0.024581928 -0.026288126 14 8 -0.001159733 -0.028155111 0.024307527 15 1 0.000203234 -0.000402617 0.000488341 16 1 -0.000218864 -0.000089427 -0.000325418 17 1 -0.000274686 0.000211381 0.000424636 ------------------------------------------------------------------- Cartesian Forces: Max 0.035894825 RMS 0.011561770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049462707 RMS 0.008466031 Search for a local minimum. Step number 4 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 DE= 8.64D-04 DEPred=-4.07D-03 R=-2.12D-01 Trust test=-2.12D-01 RLast= 4.07D-01 DXMaxT set to 2.52D-01 ITU= -1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.53091. Iteration 1 RMS(Cart)= 0.04854181 RMS(Int)= 0.00156086 Iteration 2 RMS(Cart)= 0.00185346 RMS(Int)= 0.00050914 Iteration 3 RMS(Cart)= 0.00000246 RMS(Int)= 0.00050914 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63719 -0.00087 -0.00207 0.00000 -0.00207 2.63512 R2 2.63274 -0.00029 -0.00147 0.00000 -0.00147 2.63126 R3 2.05186 0.00004 0.00006 0.00000 0.00006 2.05192 R4 2.63195 0.00099 -0.00155 0.00000 -0.00155 2.63040 R5 2.05156 0.00002 0.00004 0.00000 0.00004 2.05161 R6 2.63390 -0.00227 0.00290 0.00000 0.00290 2.63680 R7 2.04585 0.00052 -0.00141 0.00000 -0.00141 2.04444 R8 2.64916 0.00540 0.00769 0.00000 0.00769 2.65684 R9 2.79014 0.00691 0.00741 0.00000 0.00741 2.79755 R10 2.65358 -0.00262 0.00303 0.00000 0.00302 2.65660 R11 2.83799 0.00049 0.00897 0.00000 0.00897 2.84696 R12 2.04723 0.00113 -0.00096 0.00000 -0.00096 2.04627 R13 2.50429 0.01969 -0.00241 0.00000 -0.00241 2.50188 R14 2.28150 0.01381 0.00078 0.00000 0.00078 2.28228 R15 1.84493 0.00007 0.00023 0.00000 0.00023 1.84516 R16 2.26505 0.04946 -0.00150 0.00000 -0.00150 2.26355 R17 2.29187 0.03249 0.00106 0.00000 0.00106 2.29293 A1 2.09278 -0.00004 -0.00191 0.00000 -0.00190 2.09088 A2 2.10464 -0.00047 0.00145 0.00000 0.00145 2.10609 A3 2.08548 0.00052 0.00039 0.00000 0.00039 2.08586 A4 2.08654 0.00126 -0.00209 0.00000 -0.00208 2.08446 A5 2.10995 -0.00102 0.00150 0.00000 0.00150 2.11145 A6 2.08649 -0.00024 0.00051 0.00000 0.00051 2.08701 A7 2.09185 -0.00033 0.00668 0.00000 0.00668 2.09853 A8 2.12080 0.00031 -0.00344 0.00000 -0.00344 2.11736 A9 2.07004 0.00001 -0.00343 0.00000 -0.00342 2.06661 A10 2.12659 -0.00167 -0.00454 0.00000 -0.00454 2.12205 A11 2.03860 -0.00715 -0.01165 0.00000 -0.01165 2.02694 A12 2.11394 0.00876 0.01568 0.00000 0.01569 2.12962 A13 2.04290 0.00129 -0.00564 0.00000 -0.00564 2.03726 A14 2.21769 0.00397 0.02239 0.00000 0.02241 2.24010 A15 2.01660 -0.00524 -0.01758 0.00000 -0.01758 1.99902 A16 2.12422 -0.00055 0.00727 0.00000 0.00727 2.13148 A17 2.10823 0.00023 -0.00355 0.00000 -0.00354 2.10469 A18 2.05048 0.00032 -0.00388 0.00000 -0.00387 2.04661 A19 1.99345 0.00103 0.01578 0.00000 0.01726 2.01070 A20 2.15878 -0.00622 -0.00783 0.00000 -0.00635 2.15243 A21 2.13065 0.00540 -0.01495 0.00000 -0.01348 2.11717 A22 1.83756 0.00399 -0.00616 0.00000 -0.00616 1.83140 A23 2.03286 0.00271 0.01778 0.00000 0.01985 2.05271 A24 2.06243 -0.00673 0.01302 0.00000 0.01509 2.07752 A25 2.14983 0.01053 -0.01141 0.00000 -0.00931 2.14052 D1 0.03752 0.00009 0.00080 0.00000 0.00080 0.03832 D2 -3.12581 0.00013 -0.00243 0.00000 -0.00243 -3.12824 D3 -3.12994 0.00017 -0.00202 0.00000 -0.00203 -3.13197 D4 -0.01008 0.00021 -0.00525 0.00000 -0.00526 -0.01534 D5 -0.02025 0.00013 0.00160 0.00000 0.00158 -0.01867 D6 3.09616 -0.00006 -0.00479 0.00000 -0.00482 3.09134 D7 -3.13626 0.00006 0.00437 0.00000 0.00436 -3.13191 D8 -0.01985 -0.00013 -0.00202 0.00000 -0.00204 -0.02190 D9 -0.00877 0.00030 -0.00019 0.00000 -0.00019 -0.00896 D10 3.09855 -0.00011 -0.00608 0.00000 -0.00610 3.09245 D11 -3.12892 0.00027 0.00298 0.00000 0.00298 -3.12594 D12 -0.02160 -0.00014 -0.00291 0.00000 -0.00293 -0.02453 D13 -0.03868 -0.00078 -0.00283 0.00000 -0.00283 -0.04150 D14 3.00714 -0.00096 -0.00760 0.00000 -0.00766 2.99948 D15 3.13620 -0.00038 0.00290 0.00000 0.00292 3.13912 D16 -0.10117 -0.00056 -0.00187 0.00000 -0.00192 -0.10308 D17 0.05473 0.00097 0.00475 0.00000 0.00476 0.05949 D18 -2.96350 0.00106 0.01436 0.00000 0.01431 -2.94919 D19 -2.98700 0.00205 0.01146 0.00000 0.01144 -2.97555 D20 0.27797 0.00214 0.02107 0.00000 0.02099 0.29895 D21 -2.42733 -0.00962 -0.00939 0.00000 -0.00924 -2.43657 D22 0.43097 0.01579 0.10995 0.00000 0.10979 0.54076 D23 0.61923 -0.01040 -0.01545 0.00000 -0.01529 0.60394 D24 -2.80566 0.01501 0.10389 0.00000 0.10374 -2.70192 D25 -0.02516 -0.00063 -0.00442 0.00000 -0.00439 -0.02955 D26 3.14082 -0.00044 0.00177 0.00000 0.00181 -3.14056 D27 3.00739 -0.00011 -0.00975 0.00000 -0.00985 2.99754 D28 -0.10982 0.00008 -0.00356 0.00000 -0.00365 -0.11347 D29 0.34859 0.00741 0.07413 0.00000 0.07413 0.42272 D30 -2.76673 -0.00205 -0.03289 0.00000 -0.03285 -2.79958 D31 -2.67123 0.00711 0.08289 0.00000 0.08285 -2.58839 D32 0.49663 -0.00235 -0.02414 0.00000 -0.02413 0.47250 D33 -3.13614 -0.00393 -0.05925 0.00000 -0.05941 3.08763 D34 -0.02035 0.00517 0.04515 0.00000 0.04531 0.02496 Item Value Threshold Converged? Maximum Force 0.049463 0.000450 NO RMS Force 0.008466 0.000300 NO Maximum Displacement 0.192297 0.001800 NO RMS Displacement 0.048431 0.001200 NO Predicted change in Energy=-2.170349D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016287 0.034800 0.001633 2 6 0 0.005281 -0.098981 1.389480 3 6 0 1.226450 -0.101181 2.057505 4 6 0 2.418694 0.018682 1.342560 5 6 0 2.431038 0.094601 -0.061275 6 6 0 1.181067 0.118334 -0.704171 7 1 0 1.180466 0.175728 -1.785489 8 6 0 3.611619 -0.001563 -0.992222 9 8 0 4.657622 -0.654842 -0.510651 10 1 0 5.303545 -0.670140 -1.242727 11 8 0 3.594740 0.404887 -2.129377 12 7 0 3.647822 0.193704 2.148907 13 8 0 4.466547 0.972321 1.751140 14 8 0 3.706927 -0.312856 3.249890 15 1 0 1.276927 -0.157803 3.136712 16 1 0 -0.916466 -0.178170 1.957616 17 1 0 -0.957881 0.048020 -0.538966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394446 0.000000 3 C 2.406136 1.391947 0.000000 4 C 2.779834 2.416735 1.395334 0.000000 5 C 2.448863 2.833101 2.445116 1.405941 0.000000 6 C 1.392405 2.411031 2.770757 2.393900 1.405811 7 H 2.155431 3.396608 3.853231 3.367872 2.131531 8 C 3.761751 4.322924 3.872956 2.621963 1.506546 9 O 4.752206 5.056061 4.321447 2.983425 2.391920 10 H 5.508719 5.943597 5.276168 3.934534 3.198743 11 O 4.209238 5.051777 4.836826 3.685999 2.393225 12 N 4.249909 3.732359 2.440974 1.480400 2.524934 13 O 4.902603 4.602323 3.427024 2.295663 2.863308 14 O 4.953216 4.148379 2.760318 2.325374 3.571796 15 H 3.396795 2.161797 1.081870 2.133954 3.409224 16 H 2.163689 1.085664 2.146624 3.397107 3.918687 17 H 1.085828 2.160600 3.396354 3.865522 3.422737 6 7 8 9 10 6 C 0.000000 7 H 1.082840 0.000000 8 C 2.450497 2.563437 0.000000 9 O 3.566747 3.795481 1.323936 0.000000 10 H 4.231615 4.243803 1.836399 0.976415 0.000000 11 O 2.817649 2.449387 1.207728 2.207491 2.204959 12 N 3.772349 4.644098 3.147401 2.968666 3.871800 13 O 4.189537 4.892916 3.034038 2.792824 3.515890 14 O 4.711739 5.654799 4.254585 3.893897 4.781260 15 H 3.851989 4.934431 4.745872 4.997940 5.971234 16 H 3.401862 4.305020 5.407059 6.114737 7.012330 17 H 2.146470 2.478438 4.592192 5.659389 6.341647 11 12 13 14 15 11 O 0.000000 12 N 4.283822 0.000000 13 O 4.017516 1.197820 0.000000 14 O 5.428098 1.213366 2.115408 0.000000 15 H 5.781053 2.592385 3.656592 2.437571 0.000000 16 H 6.115100 4.583406 5.508456 4.802486 2.490312 17 H 4.835610 5.334640 5.960145 6.020473 4.306662 16 17 16 H 0.000000 17 H 2.507150 0.000000 Stoichiometry C7H5NO4 Framework group C1[X(C7H5NO4)] Deg. of freedom 45 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 -2.168580 1.672423 0.038496 2 6 0 -2.727360 0.401138 -0.088304 3 6 0 -1.893528 -0.713153 -0.112712 4 6 0 -0.509883 -0.557500 -0.021853 5 6 0 0.085139 0.714497 0.046298 6 6 0 -0.784855 1.817782 0.092974 7 1 0 -0.335753 2.801747 0.144598 8 6 0 1.543124 1.072380 -0.079727 9 8 0 2.280983 0.202933 -0.752357 10 1 0 3.171847 0.601269 -0.785189 11 8 0 2.008048 2.112542 0.320916 12 7 0 0.277624 -1.801648 0.131490 13 8 0 1.204052 -1.782272 0.890521 14 8 0 -0.136030 -2.826017 -0.370323 15 1 0 -2.296365 -1.715885 -0.164627 16 1 0 -3.803180 0.266734 -0.144990 17 1 0 -2.800687 2.554778 0.068700 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1353585 1.0855061 0.5898875 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 356 primitive gaussians, 190 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 682.2471693419 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 190 RedAO= T EigKep= 3.99D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/273448/Gau-10168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998126 0.003986 -0.002158 -0.061019 Ang= 7.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999194 -0.004544 0.001850 0.039832 Ang= -4.60 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -625.302364950 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0086 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000038453 -0.000986956 0.000495414 2 6 0.000080335 0.001147321 -0.001237592 3 6 0.004404858 0.001701732 0.001116783 4 6 -0.000876497 -0.003949467 -0.002319837 5 6 -0.005278712 -0.004100133 -0.002314015 6 6 0.004035627 -0.000797193 -0.000369595 7 1 -0.000000083 0.000298680 -0.001322105 8 6 -0.009884720 0.007514011 0.004192684 9 8 0.011961016 -0.011250552 0.011924703 10 1 0.001782427 -0.000423427 0.001683281 11 8 -0.005907108 0.007341067 -0.012292979 12 7 -0.023532529 -0.000279673 0.006853890 13 8 0.031447429 0.028993680 -0.030099789 14 8 -0.008159631 -0.024725802 0.022310708 15 1 0.000338642 -0.000645766 0.001304534 16 1 -0.000169962 -0.000226358 -0.000321121 17 1 -0.000202640 0.000388837 0.000395039 ------------------------------------------------------------------- Cartesian Forces: Max 0.031447429 RMS 0.010349630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050339284 RMS 0.008441464 Search for a local minimum. Step number 5 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 ITU= 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.00424 0.01331 0.01509 0.01641 Eigenvalues --- 0.01784 0.02097 0.02126 0.02174 0.02211 Eigenvalues --- 0.02220 0.02222 0.02421 0.07747 0.15756 Eigenvalues --- 0.15990 0.15991 0.15996 0.16016 0.16454 Eigenvalues --- 0.22004 0.22500 0.24350 0.24800 0.24934 Eigenvalues --- 0.24978 0.25122 0.29734 0.31960 0.32800 Eigenvalues --- 0.35290 0.35304 0.35686 0.35868 0.40524 Eigenvalues --- 0.41610 0.44287 0.46057 0.46654 0.47316 Eigenvalues --- 0.51883 0.58749 0.87078 0.94147 1.06396 RFO step: Lambda=-1.04969604D-02 EMin= 8.71047663D-04 Quartic linear search produced a step of -0.00039. Iteration 1 RMS(Cart)= 0.09322594 RMS(Int)= 0.00309234 Iteration 2 RMS(Cart)= 0.00684714 RMS(Int)= 0.00047301 Iteration 3 RMS(Cart)= 0.00003589 RMS(Int)= 0.00047225 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00047225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63512 0.00125 0.00000 -0.00349 -0.00355 2.63158 R2 2.63126 0.00097 0.00000 -0.00079 -0.00082 2.63045 R3 2.05192 -0.00002 0.00000 0.00002 0.00002 2.05194 R4 2.63040 0.00182 0.00000 0.00131 0.00127 2.63167 R5 2.05161 -0.00001 0.00000 0.00011 0.00011 2.05171 R6 2.63680 -0.00397 0.00000 -0.00596 -0.00594 2.63086 R7 2.04444 0.00135 0.00000 0.00363 0.00363 2.04807 R8 2.65684 -0.00380 0.00000 0.01883 0.01890 2.67575 R9 2.79755 -0.00024 0.00000 0.01996 0.01996 2.81751 R10 2.65660 -0.00398 0.00000 -0.00733 -0.00729 2.64931 R11 2.84696 -0.00521 0.00000 0.00790 0.00790 2.85486 R12 2.04627 0.00134 0.00000 0.00397 0.00397 2.05024 R13 2.50188 0.02157 0.00000 0.05193 0.05193 2.55380 R14 2.28228 0.01413 0.00000 0.02491 0.02491 2.30719 R15 1.84516 -0.00008 0.00000 0.00171 0.00172 1.84687 R16 2.26355 0.05034 0.00000 0.07901 0.07901 2.34257 R17 2.29293 0.03017 0.00000 0.05461 0.05461 2.34754 A1 2.09088 0.00018 0.00000 -0.00055 -0.00064 2.09024 A2 2.10609 -0.00050 0.00000 -0.00225 -0.00234 2.10375 A3 2.08586 0.00033 0.00000 0.00340 0.00332 2.08918 A4 2.08446 0.00096 0.00000 0.00233 0.00224 2.08670 A5 2.11145 -0.00083 0.00000 -0.00378 -0.00383 2.10762 A6 2.08701 -0.00012 0.00000 0.00190 0.00185 2.08886 A7 2.09853 -0.00313 0.00000 0.00321 0.00311 2.10164 A8 2.11736 0.00183 0.00000 0.00028 0.00009 2.11745 A9 2.06661 0.00131 0.00000 -0.00236 -0.00254 2.06407 A10 2.12205 0.00179 0.00000 -0.00642 -0.00659 2.11546 A11 2.02694 0.00155 0.00000 -0.04109 -0.04160 1.98534 A12 2.12962 -0.00332 0.00001 0.05179 0.05145 2.18108 A13 2.03726 0.00379 0.00000 0.00208 0.00168 2.03895 A14 2.24010 -0.00913 0.00001 0.03978 0.03921 2.27931 A15 1.99902 0.00543 -0.00001 -0.03498 -0.03579 1.96323 A16 2.13148 -0.00356 0.00000 0.00173 0.00172 2.13320 A17 2.10469 0.00179 0.00000 0.00010 -0.00008 2.10461 A18 2.04661 0.00177 0.00000 -0.00106 -0.00124 2.04537 A19 2.01070 -0.00928 0.00000 0.01501 0.01502 2.02572 A20 2.15243 -0.00252 0.00000 -0.04350 -0.04350 2.10893 A21 2.11717 0.01181 -0.00001 0.02820 0.02819 2.14535 A22 1.83140 0.00430 0.00000 0.01605 0.01605 1.84745 A23 2.05271 -0.00619 0.00001 -0.00038 -0.00036 2.05234 A24 2.07752 -0.01213 0.00000 -0.08135 -0.08134 1.99618 A25 2.14052 0.02013 0.00000 0.08414 0.08414 2.22466 D1 0.03832 -0.00035 0.00000 -0.02305 -0.02291 0.01541 D2 -3.12824 0.00005 0.00000 -0.00165 -0.00175 -3.12999 D3 -3.13197 0.00002 0.00000 0.00103 0.00095 -3.13102 D4 -0.01534 0.00042 0.00000 0.02243 0.02211 0.00677 D5 -0.01867 -0.00001 0.00000 0.00674 0.00658 -0.01209 D6 3.09134 0.00040 0.00000 0.03650 0.03598 3.12732 D7 -3.13191 -0.00036 0.00000 -0.01696 -0.01699 3.13429 D8 -0.02190 0.00005 0.00000 0.01279 0.01241 -0.00949 D9 -0.00896 0.00024 0.00000 0.00590 0.00570 -0.00326 D10 3.09245 0.00056 0.00000 0.03933 0.03879 3.13123 D11 -3.12594 -0.00014 0.00000 -0.01511 -0.01515 -3.14109 D12 -0.02453 0.00018 0.00000 0.01832 0.01794 -0.00659 D13 -0.04150 0.00025 0.00000 0.02888 0.02882 -0.01268 D14 2.99948 0.00018 0.00000 0.07880 0.07715 3.07663 D15 3.13912 -0.00008 0.00000 -0.00365 -0.00333 3.13579 D16 -0.10308 -0.00015 0.00000 0.04627 0.04500 -0.05808 D17 0.05949 -0.00043 0.00000 -0.04385 -0.04375 0.01574 D18 -2.94919 -0.00173 0.00001 -0.10776 -0.10867 -3.05786 D19 -2.97555 -0.00065 0.00000 -0.09112 -0.09190 -3.06746 D20 0.29895 -0.00195 0.00001 -0.15503 -0.15682 0.14214 D21 -2.43657 -0.00698 0.00000 -0.00031 -0.00033 -2.43690 D22 0.54076 0.00682 0.00004 0.02382 0.02383 0.56459 D23 0.60394 -0.00673 -0.00001 0.04616 0.04618 0.65012 D24 -2.70192 0.00706 0.00004 0.07029 0.07035 -2.63157 D25 -0.02955 0.00045 0.00000 0.02608 0.02616 -0.00340 D26 -3.14056 0.00005 0.00000 -0.00275 -0.00231 3.14031 D27 2.99754 0.00046 0.00000 0.08651 0.08479 3.08233 D28 -0.11347 0.00006 0.00000 0.05768 0.05632 -0.05715 D29 0.42272 0.00062 0.00003 0.05554 0.05546 0.47819 D30 -2.79958 0.00132 -0.00001 0.05307 0.05301 -2.74657 D31 -2.58839 -0.00059 0.00003 -0.00943 -0.00935 -2.59773 D32 0.47250 0.00011 -0.00001 -0.01189 -0.01180 0.46070 D33 3.08763 0.00077 -0.00002 0.02561 0.02554 3.11318 D34 0.02496 0.00078 0.00002 0.03163 0.03169 0.05666 Item Value Threshold Converged? Maximum Force 0.050339 0.000450 NO RMS Force 0.008441 0.000300 NO Maximum Displacement 0.319447 0.001800 NO RMS Displacement 0.097462 0.001200 NO Predicted change in Energy=-5.897418D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001053 -0.004125 0.000614 2 6 0 0.015883 -0.042797 1.392544 3 6 0 1.234835 -0.020975 2.065645 4 6 0 2.431090 0.035153 1.355704 5 6 0 2.443720 0.056043 -0.060029 6 6 0 1.198623 0.037260 -0.704121 7 1 0 1.201306 0.054345 -1.788923 8 6 0 3.598398 0.018347 -1.033475 9 8 0 4.720188 -0.598448 -0.600497 10 1 0 5.350830 -0.559772 -1.346121 11 8 0 3.472573 0.445201 -2.170396 12 7 0 3.639532 0.140395 2.222633 13 8 0 4.545872 0.901663 1.854251 14 8 0 3.537883 -0.439731 3.316406 15 1 0 1.281010 -0.040350 3.148281 16 1 0 -0.909886 -0.086170 1.958104 17 1 0 -0.942693 -0.010500 -0.540056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392570 0.000000 3 C 2.406669 1.392618 0.000000 4 C 2.784445 2.416746 1.392191 0.000000 5 C 2.446265 2.830924 2.446595 1.415944 0.000000 6 C 1.391972 2.408586 2.770615 2.400387 1.401954 7 H 2.156740 3.396527 3.855450 3.376598 2.129007 8 C 3.745116 4.327091 3.897759 2.659148 1.510728 9 O 4.796318 5.139207 4.426000 3.077035 2.429562 10 H 5.546629 6.019070 5.373255 4.022272 3.237985 11 O 4.120832 4.988124 4.813402 3.699487 2.379838 12 N 4.267565 3.722021 2.415213 1.490964 2.578300 13 O 4.993090 4.650374 3.443678 2.339165 2.966241 14 O 4.869116 4.032776 2.654014 2.301056 3.583755 15 H 3.398942 2.164063 1.083793 2.131131 3.413860 16 H 2.159740 1.085720 2.148404 3.397017 3.916601 17 H 1.085841 2.157511 3.395794 3.870194 3.420913 6 7 8 9 10 6 C 0.000000 7 H 1.084940 0.000000 8 C 2.422345 2.513572 0.000000 9 O 3.579984 3.771078 1.351414 0.000000 10 H 4.243753 4.218029 1.871627 0.977323 0.000000 11 O 2.736280 2.336010 1.220911 2.260604 2.284131 12 N 3.812422 4.695203 3.258655 3.111876 4.019301 13 O 4.300760 5.017648 3.164951 2.882101 3.609173 14 O 4.675927 5.636319 4.374354 4.094529 5.004033 15 H 3.854064 4.938755 4.781299 5.117886 6.085465 16 H 3.398306 4.303148 5.411570 6.205369 7.094982 17 H 2.148123 2.482057 4.567910 5.693642 6.368664 11 12 13 14 15 11 O 0.000000 12 N 4.406755 0.000000 13 O 4.190240 1.239632 0.000000 14 O 5.558091 1.242263 2.225597 0.000000 15 H 5.772957 2.540102 3.636101 2.298096 0.000000 16 H 6.044238 4.562731 5.545439 4.663972 2.493722 17 H 4.728662 5.352757 6.057152 5.927234 4.306922 16 17 16 H 0.000000 17 H 2.499521 0.000000 Stoichiometry C7H5NO4 Framework group C1[X(C7H5NO4)] Deg. of freedom 45 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 -1.407802 2.324322 -0.005112 2 6 0 -2.387395 1.334735 -0.024175 3 6 0 -2.010068 -0.005753 -0.014043 4 6 0 -0.663615 -0.358783 0.011015 5 6 0 0.353279 0.626520 0.011443 6 6 0 -0.062984 1.965236 0.005222 7 1 0 0.711322 2.725199 0.006750 8 6 0 1.855965 0.488385 -0.060338 9 8 0 2.321626 -0.612755 -0.690395 10 1 0 3.295943 -0.538064 -0.673408 11 8 0 2.586331 1.375443 0.352356 12 7 0 -0.429739 -1.828126 0.107499 13 8 0 0.485901 -2.216377 0.847467 14 8 0 -1.292557 -2.522589 -0.455069 15 1 0 -2.748578 -0.798968 -0.018747 16 1 0 -3.440889 1.596602 -0.043272 17 1 0 -1.684320 3.374362 -0.002755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1250246 1.0591509 0.5767711 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 356 primitive gaussians, 190 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 675.7086032721 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 190 RedAO= T EigKep= 3.95D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/273448/Gau-10168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983215 -0.004080 0.001075 0.182401 Ang= -21.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -625.302408736 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0092 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000464306 -0.000123994 0.000162166 2 6 -0.000037877 0.000359202 -0.000028653 3 6 -0.002042606 -0.000543063 0.001193308 4 6 0.006154994 -0.001863745 -0.005841844 5 6 0.002858032 -0.002630021 0.003260903 6 6 -0.001446839 0.001003176 -0.001134735 7 1 -0.000323811 0.000044717 0.000943962 8 6 -0.000238953 0.003311208 -0.005090953 9 8 -0.007114150 0.003496525 0.001430847 10 1 -0.000712415 0.000171892 0.001082388 11 8 0.006131130 -0.003960632 0.010638981 12 7 -0.008439798 0.011136964 0.000963357 13 8 -0.009827672 -0.017941615 0.007534752 14 8 0.016309346 0.007449980 -0.014130777 15 1 -0.000755413 0.000033317 -0.001090997 16 1 -0.000023460 0.000374073 0.000079236 17 1 -0.000026202 -0.000317985 0.000028058 ------------------------------------------------------------------- Cartesian Forces: Max 0.017941615 RMS 0.005561598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020439982 RMS 0.006819280 Search for a local minimum. Step number 6 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 6 DE= -4.38D-05 DEPred=-5.90D-03 R= 7.42D-03 Trust test= 7.42D-03 RLast= 3.53D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00103 0.00423 0.01384 0.01481 0.01736 Eigenvalues --- 0.01761 0.02095 0.02125 0.02171 0.02210 Eigenvalues --- 0.02219 0.02221 0.02415 0.06242 0.15920 Eigenvalues --- 0.16000 0.16000 0.16001 0.16019 0.21993 Eigenvalues --- 0.22351 0.24348 0.24810 0.24932 0.24983 Eigenvalues --- 0.25040 0.29736 0.30816 0.32186 0.35290 Eigenvalues --- 0.35304 0.35607 0.35859 0.36340 0.41491 Eigenvalues --- 0.43781 0.46056 0.46611 0.47302 0.50291 Eigenvalues --- 0.51966 0.58112 0.86942 0.91485 0.97290 RFO step: Lambda=-6.82538856D-03 EMin= 1.03406030D-03 Quartic linear search produced a step of -0.50546. Iteration 1 RMS(Cart)= 0.09952576 RMS(Int)= 0.03037312 Iteration 2 RMS(Cart)= 0.03963083 RMS(Int)= 0.00561939 Iteration 3 RMS(Cart)= 0.00338344 RMS(Int)= 0.00444792 Iteration 4 RMS(Cart)= 0.00002029 RMS(Int)= 0.00444790 Iteration 5 RMS(Cart)= 0.00000037 RMS(Int)= 0.00444790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63158 0.00195 0.00179 0.00046 0.00228 2.63385 R2 2.63045 0.00136 0.00041 0.00191 0.00233 2.63278 R3 2.05194 0.00001 -0.00001 0.00003 0.00002 2.05196 R4 2.63167 0.00112 -0.00064 0.00324 0.00262 2.63429 R5 2.05171 0.00005 -0.00005 0.00006 0.00001 2.05172 R6 2.63086 0.00170 0.00300 -0.00336 -0.00036 2.63050 R7 2.04807 -0.00112 -0.00184 0.00122 -0.00062 2.04745 R8 2.67575 -0.01326 -0.00955 -0.00364 -0.01323 2.66252 R9 2.81751 -0.00482 -0.01009 -0.00155 -0.01164 2.80587 R10 2.64931 0.00094 0.00368 -0.00627 -0.00261 2.64670 R11 2.85486 -0.00675 -0.00399 -0.01203 -0.01602 2.83884 R12 2.05024 -0.00094 -0.00201 0.00200 -0.00001 2.05023 R13 2.55380 -0.00737 -0.02625 0.00805 -0.01820 2.53560 R14 2.30719 -0.01192 -0.01259 -0.00344 -0.01603 2.29116 R15 1.84687 -0.00128 -0.00087 -0.00036 -0.00122 1.84565 R16 2.34257 -0.02044 -0.03994 0.00827 -0.03167 2.31089 R17 2.34754 -0.01726 -0.02760 0.00105 -0.02655 2.32099 A1 2.09024 -0.00020 0.00032 0.00175 0.00209 2.09233 A2 2.10375 0.00005 0.00118 -0.00379 -0.00257 2.10118 A3 2.08918 0.00015 -0.00168 0.00206 0.00043 2.08961 A4 2.08670 0.00016 -0.00113 0.00583 0.00472 2.09142 A5 2.10762 -0.00002 0.00194 -0.00535 -0.00338 2.10424 A6 2.08886 -0.00014 -0.00094 -0.00047 -0.00138 2.08748 A7 2.10164 -0.00302 -0.00157 -0.00883 -0.01038 2.09127 A8 2.11745 0.00079 -0.00004 0.00150 0.00152 2.11897 A9 2.06407 0.00223 0.00129 0.00736 0.00870 2.07277 A10 2.11546 0.00270 0.00333 0.00084 0.00421 2.11967 A11 1.98534 0.01600 0.02103 0.01063 0.03184 2.01719 A12 2.18108 -0.01873 -0.02601 -0.01128 -0.03717 2.14391 A13 2.03895 0.00381 -0.00085 0.01142 0.01076 2.04971 A14 2.27931 -0.02020 -0.01982 -0.02804 -0.04758 2.23174 A15 1.96323 0.01639 0.01809 0.01788 0.03634 1.99957 A16 2.13320 -0.00343 -0.00087 -0.01093 -0.01181 2.12140 A17 2.10461 0.00139 0.00004 0.00365 0.00377 2.10838 A18 2.04537 0.00205 0.00063 0.00730 0.00800 2.05337 A19 2.02572 -0.01204 -0.00759 -0.01984 -0.02766 1.99806 A20 2.10893 0.01147 0.02199 0.00795 0.02968 2.13862 A21 2.14535 0.00073 -0.01425 0.00879 -0.00566 2.13970 A22 1.84745 0.00005 -0.00811 0.01302 0.00490 1.85235 A23 2.05234 -0.00196 0.00018 0.01630 -0.00549 2.04686 A24 1.99618 0.01844 0.04112 0.01919 0.03832 2.03450 A25 2.22466 -0.01434 -0.04253 0.01862 -0.04653 2.17813 D1 0.01541 -0.00021 0.01158 -0.00341 0.00811 0.02352 D2 -3.12999 -0.00031 0.00089 -0.00012 0.00079 -3.12920 D3 -3.13102 -0.00022 -0.00048 0.00179 0.00135 -3.12966 D4 0.00677 -0.00032 -0.01118 0.00509 -0.00596 0.00080 D5 -0.01209 0.00009 -0.00333 0.00146 -0.00181 -0.01390 D6 3.12732 -0.00008 -0.01819 0.00839 -0.00961 3.11771 D7 3.13429 0.00010 0.00859 -0.00369 0.00491 3.13920 D8 -0.00949 -0.00007 -0.00627 0.00324 -0.00288 -0.01237 D9 -0.00326 0.00013 -0.00288 0.00165 -0.00118 -0.00445 D10 3.13123 -0.00028 -0.01960 0.00501 -0.01441 3.11683 D11 -3.14109 0.00023 0.00766 -0.00160 0.00607 -3.13502 D12 -0.00659 -0.00018 -0.00907 0.00176 -0.00716 -0.01375 D13 -0.01268 0.00003 -0.01457 0.00228 -0.01218 -0.02486 D14 3.07663 -0.00122 -0.03900 0.00591 -0.03263 3.04400 D15 3.13579 0.00043 0.00168 -0.00096 0.00072 3.13652 D16 -0.05808 -0.00082 -0.02275 0.00267 -0.01973 -0.07781 D17 0.01574 -0.00011 0.02212 -0.00407 0.01807 0.03380 D18 -3.05786 -0.00084 0.05493 -0.03031 0.02505 -3.03281 D19 -3.06746 0.00011 0.04645 -0.00886 0.03776 -3.02970 D20 0.14214 -0.00062 0.07926 -0.03510 0.04474 0.18688 D21 -2.43690 -0.00647 0.00017 -0.37401 -0.37143 -2.80833 D22 0.56459 0.00718 -0.01205 0.00390 -0.01054 0.55405 D23 0.65012 -0.00698 -0.02334 -0.36976 -0.39071 0.25941 D24 -2.63157 0.00668 -0.03556 0.00815 -0.02982 -2.66139 D25 -0.00340 0.00008 -0.01322 0.00230 -0.01095 -0.01435 D26 3.14031 0.00024 0.00117 -0.00441 -0.00339 3.13692 D27 3.08233 -0.00067 -0.04286 0.02209 -0.02015 3.06218 D28 -0.05715 -0.00051 -0.02847 0.01538 -0.01259 -0.06974 D29 0.47819 -0.00089 -0.02803 -0.09337 -0.12123 0.35695 D30 -2.74657 0.00108 -0.02679 -0.13337 -0.16030 -2.90687 D31 -2.59773 -0.00127 0.00472 -0.11860 -0.11374 -2.71147 D32 0.46070 0.00070 0.00597 -0.15860 -0.15280 0.30789 D33 3.11318 0.00152 -0.01291 0.00475 -0.00783 3.10534 D34 0.05666 -0.00104 -0.01602 0.04576 0.02941 0.08606 Item Value Threshold Converged? Maximum Force 0.020440 0.000450 NO RMS Force 0.006819 0.000300 NO Maximum Displacement 0.543687 0.001800 NO RMS Displacement 0.123216 0.001200 NO Predicted change in Energy=-6.662024D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028051 0.010160 0.000637 2 6 0 -0.002326 -0.060931 1.392360 3 6 0 1.218425 -0.042439 2.065169 4 6 0 2.405558 0.041579 1.343146 5 6 0 2.408200 0.079328 -0.065290 6 6 0 1.166672 0.071012 -0.713477 7 1 0 1.164635 0.104482 -1.797895 8 6 0 3.594075 0.039609 -0.986637 9 8 0 4.709466 -0.463363 -0.435905 10 1 0 5.384430 -0.463450 -1.141822 11 8 0 3.513809 0.313845 -2.164914 12 7 0 3.640660 0.184773 2.154725 13 8 0 4.636292 0.613957 1.589097 14 8 0 3.639486 -0.356792 3.257093 15 1 0 1.267365 -0.073487 3.147083 16 1 0 -0.926359 -0.120352 1.959306 17 1 0 -0.974227 0.007610 -0.532112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393775 0.000000 3 C 2.412212 1.394004 0.000000 4 C 2.779528 2.410568 1.391999 0.000000 5 C 2.438125 2.820470 2.443204 1.408944 0.000000 6 C 1.393207 2.412160 2.781442 2.401125 1.400574 7 H 2.160120 3.401013 3.866232 3.377867 2.132841 8 C 3.754381 4.313216 3.868328 2.615428 1.502251 9 O 4.781094 5.070058 4.315080 2.954316 2.393260 10 H 5.551980 5.966678 5.274243 3.912008 3.211149 11 O 4.162525 5.015761 4.825902 3.689015 2.384490 12 N 4.257937 3.730003 2.434516 1.484804 2.541366 13 O 4.964260 4.691584 3.512736 2.316092 2.826167 14 O 4.918332 4.102141 2.716806 2.311811 3.569943 15 H 3.403708 2.165947 1.083466 2.136097 3.412359 16 H 2.158790 1.085723 2.148808 3.392277 3.906167 17 H 1.085853 2.157054 3.399426 3.865319 3.415242 6 7 8 9 10 6 C 0.000000 7 H 1.084937 0.000000 8 C 2.442926 2.562133 0.000000 9 O 3.593604 3.839699 1.341783 0.000000 10 H 4.273010 4.308091 1.866152 0.976676 0.000000 11 O 2.770323 2.386871 1.212429 2.241231 2.269389 12 N 3.789477 4.664800 3.145059 2.876420 3.785255 13 O 4.199392 4.876852 2.837339 2.294908 3.029593 14 O 4.697153 5.647173 4.262445 3.846355 4.733567 15 H 3.864575 4.949247 4.744893 4.983760 5.957936 16 H 3.400172 4.305737 5.398008 6.133287 7.039941 17 H 2.149503 2.487232 4.590969 5.703984 6.405167 11 12 13 14 15 11 O 0.000000 12 N 4.323428 0.000000 13 O 3.929711 1.222873 0.000000 14 O 5.464769 1.228213 2.172138 0.000000 15 H 5.780471 2.585343 3.774860 2.391510 0.000000 16 H 6.075591 4.581370 5.623108 4.752588 2.495082 17 H 4.785634 5.343001 6.028690 5.981405 4.309036 16 17 16 H 0.000000 17 H 2.495162 0.000000 Stoichiometry C7H5NO4 Framework group C1[X(C7H5NO4)] Deg. of freedom 45 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 -2.375318 1.382703 -0.008033 2 6 0 -2.765357 0.045107 -0.044307 3 6 0 -1.799439 -0.959726 -0.020564 4 6 0 -0.450188 -0.621765 0.033887 5 6 0 -0.028657 0.722642 0.036138 6 6 0 -1.021555 1.710365 0.023386 7 1 0 -0.700812 2.746789 0.029562 8 6 0 1.376547 1.248615 -0.038109 9 8 0 2.269472 0.380588 -0.537707 10 1 0 3.123566 0.853694 -0.562024 11 8 0 1.654486 2.402994 0.207131 12 7 0 0.490280 -1.760682 0.185642 13 8 0 1.615982 -1.507743 0.590904 14 8 0 0.152696 -2.824051 -0.327962 15 1 0 -2.074618 -2.007655 -0.024831 16 1 0 -3.816946 -0.222544 -0.080590 17 1 0 -3.120434 2.172532 -0.014941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1716498 1.0982607 0.5845909 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 356 primitive gaussians, 190 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 684.6372062023 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 190 RedAO= T EigKep= 3.94D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/273448/Gau-10168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.969049 0.008397 -0.005752 -0.246658 Ang= 28.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -625.294770097 A.U. after 17 cycles NFock= 17 Conv=0.27D-08 -V/T= 2.0088 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000081456 -0.000262711 -0.000101737 2 6 -0.000147246 -0.000585480 0.000898181 3 6 -0.001314192 0.001175951 -0.000656290 4 6 -0.002864130 0.010363137 0.004360057 5 6 0.002057797 0.001593730 0.001477545 6 6 -0.001234875 -0.000645581 0.000035888 7 1 0.000512518 -0.000275385 0.000573443 8 6 0.000559216 -0.007980883 0.001459686 9 8 0.002090156 -0.008259144 -0.014979999 10 1 -0.000818677 -0.001171421 -0.000569783 11 8 0.000119685 0.005687648 -0.003373073 12 7 0.008375329 -0.030848950 -0.020050321 13 8 -0.003137185 0.025204427 0.018333864 14 8 -0.004482853 0.005759440 0.012690843 15 1 0.000380344 0.000085808 -0.000175697 16 1 -0.000130619 0.000076451 0.000014246 17 1 -0.000046725 0.000082963 0.000063147 ------------------------------------------------------------------- Cartesian Forces: Max 0.030848950 RMS 0.007896141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039920032 RMS 0.011605381 Search for a local minimum. Step number 7 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 7 6 DE= 7.64D-03 DEPred=-6.66D-03 R=-1.15D+00 Trust test=-1.15D+00 RLast= 6.25D-01 DXMaxT set to 6.31D-02 ITU= -1 -1 0 -1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.64507. Iteration 1 RMS(Cart)= 0.07080664 RMS(Int)= 0.00915974 Iteration 2 RMS(Cart)= 0.01172009 RMS(Int)= 0.00101890 Iteration 3 RMS(Cart)= 0.00028146 RMS(Int)= 0.00097999 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00097999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63385 -0.00486 -0.00147 0.00000 -0.00147 2.63238 R2 2.63278 -0.00198 -0.00151 0.00000 -0.00150 2.63128 R3 2.05196 0.00001 -0.00001 0.00000 -0.00001 2.05195 R4 2.63429 -0.00314 -0.00169 0.00000 -0.00169 2.63260 R5 2.05172 0.00011 0.00000 0.00000 0.00000 2.05172 R6 2.63050 0.00296 0.00023 0.00000 0.00023 2.63073 R7 2.04745 -0.00016 0.00040 0.00000 0.00040 2.04785 R8 2.66252 0.02003 0.00853 0.00000 0.00853 2.67105 R9 2.80587 0.00664 0.00751 0.00000 0.00751 2.81338 R10 2.64670 0.00320 0.00168 0.00000 0.00168 2.64838 R11 2.83884 0.01256 0.01033 0.00000 0.01033 2.84918 R12 2.05023 -0.00058 0.00000 0.00000 0.00000 2.05024 R13 2.53560 -0.00179 0.01174 0.00000 0.01174 2.54734 R14 2.29116 0.00456 0.01034 0.00000 0.01034 2.30150 R15 1.84565 -0.00015 0.00079 0.00000 0.00079 1.84644 R16 2.31089 -0.00219 0.02043 0.00000 0.02043 2.33132 R17 2.32099 0.00886 0.01713 0.00000 0.01713 2.33811 A1 2.09233 -0.00014 -0.00135 0.00000 -0.00135 2.09099 A2 2.10118 -0.00001 0.00166 0.00000 0.00166 2.10284 A3 2.08961 0.00014 -0.00028 0.00000 -0.00028 2.08933 A4 2.09142 -0.00117 -0.00304 0.00000 -0.00304 2.08838 A5 2.10424 0.00052 0.00218 0.00000 0.00218 2.10642 A6 2.08748 0.00064 0.00089 0.00000 0.00089 2.08837 A7 2.09127 0.00763 0.00669 0.00000 0.00670 2.09797 A8 2.11897 -0.00346 -0.00098 0.00000 -0.00097 2.11800 A9 2.07277 -0.00419 -0.00561 0.00000 -0.00561 2.06717 A10 2.11967 -0.00612 -0.00272 0.00000 -0.00270 2.11696 A11 2.01719 -0.03053 -0.02054 0.00000 -0.02052 1.99666 A12 2.14391 0.03648 0.02398 0.00000 0.02399 2.16789 A13 2.04971 -0.00847 -0.00694 0.00000 -0.00694 2.04277 A14 2.23174 0.03992 0.03069 0.00000 0.03069 2.26243 A15 1.99957 -0.03161 -0.02344 0.00000 -0.02344 1.97613 A16 2.12140 0.00815 0.00762 0.00000 0.00762 2.12902 A17 2.10838 -0.00358 -0.00243 0.00000 -0.00243 2.10595 A18 2.05337 -0.00459 -0.00516 0.00000 -0.00516 2.04821 A19 1.99806 0.02214 0.01784 0.00000 0.01789 2.01596 A20 2.13862 -0.01179 -0.01915 0.00000 -0.01909 2.11952 A21 2.13970 -0.01104 0.00365 0.00000 0.00370 2.14339 A22 1.85235 -0.00083 -0.00316 0.00000 -0.00316 1.84919 A23 2.04686 0.02222 0.00354 0.00000 0.00847 2.05533 A24 2.03450 -0.00650 -0.02472 0.00000 -0.01979 2.01471 A25 2.17813 -0.00616 0.03002 0.00000 0.03495 2.21308 D1 0.02352 0.00152 -0.00523 0.00000 -0.00524 0.01828 D2 -3.12920 0.00036 -0.00051 0.00000 -0.00051 -3.12971 D3 -3.12966 0.00067 -0.00087 0.00000 -0.00087 -3.13054 D4 0.00080 -0.00049 0.00385 0.00000 0.00386 0.00466 D5 -0.01390 0.00022 0.00117 0.00000 0.00117 -0.01273 D6 3.11771 -0.00189 0.00620 0.00000 0.00621 3.12392 D7 3.13920 0.00107 -0.00317 0.00000 -0.00317 3.13603 D8 -0.01237 -0.00104 0.00186 0.00000 0.00187 -0.01050 D9 -0.00445 -0.00027 0.00076 0.00000 0.00078 -0.00367 D10 3.11683 -0.00203 0.00929 0.00000 0.00931 3.12614 D11 -3.13502 0.00088 -0.00391 0.00000 -0.00391 -3.13893 D12 -0.01375 -0.00087 0.00462 0.00000 0.00463 -0.00912 D13 -0.02486 -0.00263 0.00786 0.00000 0.00784 -0.01702 D14 3.04400 -0.00371 0.02105 0.00000 0.02113 3.06513 D15 3.13652 -0.00092 -0.00047 0.00000 -0.00050 3.13601 D16 -0.07781 -0.00201 0.01273 0.00000 0.01279 -0.06502 D17 0.03380 0.00403 -0.01165 0.00000 -0.01167 0.02213 D18 -3.03281 0.00820 -0.01616 0.00000 -0.01615 -3.04896 D19 -3.02970 0.00817 -0.02436 0.00000 -0.02430 -3.05400 D20 0.18688 0.01235 -0.02886 0.00000 -0.02878 0.15810 D21 -2.80833 0.03176 0.23960 0.00000 0.23963 -2.56870 D22 0.55405 -0.01119 0.00680 0.00000 0.00677 0.56082 D23 0.25941 0.02864 0.25204 0.00000 0.25206 0.51147 D24 -2.66139 -0.01431 0.01924 0.00000 0.01920 -2.64219 D25 -0.01435 -0.00300 0.00706 0.00000 0.00706 -0.00728 D26 3.13692 -0.00095 0.00219 0.00000 0.00217 3.13909 D27 3.06218 -0.00366 0.01300 0.00000 0.01306 3.07523 D28 -0.06974 -0.00161 0.00812 0.00000 0.00816 -0.06158 D29 0.35695 0.01144 0.07820 0.00000 0.07817 0.43512 D30 -2.90687 0.00462 0.10340 0.00000 0.10344 -2.80343 D31 -2.71147 0.01478 0.07337 0.00000 0.07333 -2.63814 D32 0.30789 0.00795 0.09857 0.00000 0.09860 0.40649 D33 3.10534 -0.00474 0.00505 0.00000 0.00498 3.11033 D34 0.08606 0.00215 -0.01897 0.00000 -0.01890 0.06716 Item Value Threshold Converged? Maximum Force 0.039920 0.000450 NO RMS Force 0.011605 0.000300 NO Maximum Displacement 0.359151 0.001800 NO RMS Displacement 0.078946 0.001200 NO Predicted change in Energy=-4.545496D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011679 0.001674 0.000183 2 6 0 0.007808 -0.049606 1.392101 3 6 0 1.227150 -0.029857 2.065578 4 6 0 2.420505 0.036338 1.351769 5 6 0 2.430130 0.064332 -0.061380 6 6 0 1.186542 0.050123 -0.707437 7 1 0 1.187974 0.073889 -1.792114 8 6 0 3.596520 0.026502 -1.016011 9 8 0 4.717518 -0.551473 -0.540194 10 1 0 5.364010 -0.526640 -1.272413 11 8 0 3.485508 0.400380 -2.169775 12 7 0 3.638616 0.153776 2.199633 13 8 0 4.587939 0.804011 1.754711 14 8 0 3.577995 -0.412223 3.298188 15 1 0 1.273895 -0.054251 3.147972 16 1 0 -0.917585 -0.098842 1.957799 17 1 0 -0.954734 -0.002592 -0.538044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392998 0.000000 3 C 2.408640 1.393110 0.000000 4 C 2.782715 2.414564 1.392122 0.000000 5 C 2.443389 2.827230 2.445401 1.413458 0.000000 6 C 1.392411 2.409859 2.774465 2.400662 1.401464 7 H 2.157942 3.398127 3.859286 3.377062 2.130372 8 C 3.748649 4.322458 3.887581 2.643764 1.507719 9 O 4.792003 5.115370 4.386891 3.033367 2.416738 10 H 5.549473 6.001341 5.338782 3.983402 3.228544 11 O 4.134974 4.998385 4.819078 3.697030 2.381614 12 N 4.264430 3.725082 2.422160 1.488777 2.565271 13 O 4.987845 4.673088 3.476619 2.334407 2.915725 14 O 4.892229 4.063360 2.681791 2.308579 3.582093 15 H 3.400647 2.164735 1.083677 2.132901 3.413339 16 H 2.159405 1.085721 2.148548 3.395348 3.912915 17 H 1.085845 2.157350 3.397088 3.868481 3.418917 6 7 8 9 10 6 C 0.000000 7 H 1.084939 0.000000 8 C 2.429767 2.530944 0.000000 9 O 3.585761 3.796850 1.347996 0.000000 10 H 4.254772 4.250882 1.869686 0.977093 0.000000 11 O 2.747064 2.351147 1.217901 2.253754 2.278902 12 N 3.804531 4.684664 3.218436 3.027880 3.936376 13 O 4.266148 4.967174 3.043736 2.668467 3.396527 14 O 4.688052 5.644438 4.336488 4.006380 4.908496 15 H 3.857810 4.942495 4.768633 5.070340 6.040860 16 H 3.398974 4.304075 5.407069 6.180553 7.076419 17 H 2.148613 2.483896 4.576375 5.698747 6.382824 11 12 13 14 15 11 O 0.000000 12 N 4.379039 0.000000 13 O 4.096323 1.233684 0.000000 14 O 5.528788 1.237276 2.209419 0.000000 15 H 5.777228 2.556272 3.696036 2.336576 0.000000 16 H 6.055850 4.569602 5.582757 4.701604 2.494209 17 H 4.747703 5.349597 6.052153 5.952319 4.307687 16 17 16 H 0.000000 17 H 2.497975 0.000000 Stoichiometry C7H5NO4 Framework group C1[X(C7H5NO4)] Deg. of freedom 45 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 -1.944984 1.915723 -0.005528 2 6 0 -2.653012 0.716327 -0.029847 3 6 0 -1.961312 -0.492843 -0.015187 4 6 0 -0.569653 -0.503235 0.019146 5 6 0 0.173737 0.698945 0.019334 6 6 0 -0.552794 1.897355 0.011112 7 1 0 0.012769 2.823219 0.013624 8 6 0 1.665153 0.907327 -0.054635 9 8 0 2.361880 -0.087216 -0.639913 10 1 0 3.295141 0.202154 -0.639099 11 8 0 2.178643 1.953801 0.298215 12 7 0 0.032597 -1.859832 0.134896 13 8 0 1.089507 -1.967748 0.762008 14 8 0 -0.603180 -2.771607 -0.408527 15 1 0 -2.484560 -1.441817 -0.019093 16 1 0 -3.738459 0.714010 -0.054137 17 1 0 -2.470682 2.865828 -0.006201 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1300317 1.0826279 0.5790743 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 356 primitive gaussians, 190 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 678.5238908541 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 190 RedAO= T EigKep= 3.95D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/273448/Gau-10168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992278 0.003043 -0.002882 -0.123963 Ang= 14.25 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992183 -0.005421 0.002671 0.124646 Ang= -14.34 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -625.304505330 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0091 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000255851 -0.000182200 0.000152087 2 6 -0.000187108 0.000041831 0.000372154 3 6 -0.001592697 -0.000045051 0.000466455 4 6 0.003294734 0.002064502 -0.001369996 5 6 0.002706283 -0.001057639 0.002618868 6 6 -0.001265651 0.000446590 -0.000644145 7 1 0.000029988 -0.000056999 0.000797595 8 6 -0.000048717 -0.000929896 -0.002976039 9 8 -0.004352559 0.000874401 -0.001084267 10 1 -0.000751249 -0.000113721 0.000756378 11 8 0.004018952 -0.000203058 0.006175158 12 7 0.000300902 -0.003400821 -0.007952868 13 8 -0.009633937 -0.004901072 0.010204567 14 8 0.008117765 0.007365882 -0.006920267 15 1 -0.000285918 -0.000002756 -0.000687830 16 1 -0.000061640 0.000277454 0.000047566 17 1 -0.000033296 -0.000177446 0.000044583 ------------------------------------------------------------------- Cartesian Forces: Max 0.010204567 RMS 0.003398030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013676166 RMS 0.003555314 Search for a local minimum. Step number 8 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 5 7 6 8 ITU= 0 -1 -1 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00283 0.00427 0.01440 0.01482 0.01743 Eigenvalues --- 0.01941 0.02102 0.02129 0.02181 0.02213 Eigenvalues --- 0.02222 0.02227 0.02484 0.10316 0.15766 Eigenvalues --- 0.16000 0.16000 0.16007 0.16012 0.21998 Eigenvalues --- 0.22160 0.24068 0.24603 0.24927 0.24991 Eigenvalues --- 0.25044 0.29732 0.31969 0.32850 0.35289 Eigenvalues --- 0.35302 0.35371 0.35790 0.36004 0.41397 Eigenvalues --- 0.43342 0.46020 0.46554 0.47100 0.48029 Eigenvalues --- 0.51893 0.55296 0.84510 0.87860 0.95476 RFO step: Lambda=-6.87567506D-03 EMin= 2.82935885D-03 Quartic linear search produced a step of -0.01938. Maximum step size ( 0.063) exceeded in Quadratic search. -- Step size scaled by 0.367 Iteration 1 RMS(Cart)= 0.05974353 RMS(Int)= 0.00208593 Iteration 2 RMS(Cart)= 0.00240046 RMS(Int)= 0.00004010 Iteration 3 RMS(Cart)= 0.00000445 RMS(Int)= 0.00004000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63238 0.00073 -0.00002 0.00163 0.00160 2.63399 R2 2.63128 0.00086 -0.00002 0.00188 0.00186 2.63314 R3 2.05195 0.00001 0.00000 0.00000 0.00000 2.05195 R4 2.63260 0.00023 -0.00002 0.00195 0.00193 2.63452 R5 2.05172 0.00006 0.00000 0.00006 0.00006 2.05178 R6 2.63073 0.00140 0.00000 -0.00145 -0.00144 2.62929 R7 2.04785 -0.00070 0.00000 0.00031 0.00031 2.04816 R8 2.67105 -0.00659 0.00009 -0.00946 -0.00936 2.66168 R9 2.81338 -0.00373 0.00008 -0.00720 -0.00712 2.80626 R10 2.64838 0.00099 0.00002 -0.00270 -0.00268 2.64570 R11 2.84918 -0.00269 0.00011 -0.01070 -0.01059 2.83859 R12 2.05024 -0.00080 0.00000 0.00034 0.00034 2.05058 R13 2.54734 -0.00468 0.00013 0.00088 0.00100 2.54834 R14 2.30150 -0.00628 0.00011 -0.00368 -0.00357 2.29793 R15 1.84644 -0.00107 0.00001 -0.00098 -0.00097 1.84547 R16 2.33132 -0.01368 0.00022 -0.00164 -0.00142 2.32991 R17 2.33811 -0.00991 0.00018 -0.00381 -0.00363 2.33449 A1 2.09099 -0.00009 -0.00001 0.00159 0.00156 2.09255 A2 2.10284 -0.00002 0.00002 -0.00216 -0.00214 2.10071 A3 2.08933 0.00011 0.00000 0.00057 0.00057 2.08990 A4 2.08838 -0.00033 -0.00003 0.00273 0.00269 2.09108 A5 2.10642 0.00017 0.00002 -0.00239 -0.00237 2.10405 A6 2.08837 0.00016 0.00001 -0.00036 -0.00035 2.08802 A7 2.09797 -0.00094 0.00007 -0.00700 -0.00692 2.09104 A8 2.11800 0.00020 -0.00001 0.00217 0.00215 2.12014 A9 2.06717 0.00073 -0.00006 0.00477 0.00470 2.07186 A10 2.11696 0.00133 -0.00003 0.00338 0.00333 2.12030 A11 1.99666 0.00649 -0.00022 0.01597 0.01569 2.01236 A12 2.16789 -0.00786 0.00026 -0.02024 -0.02002 2.14788 A13 2.04277 0.00115 -0.00007 0.00729 0.00722 2.04999 A14 2.26243 -0.00824 0.00033 -0.02962 -0.02929 2.23313 A15 1.97613 0.00706 -0.00025 0.02201 0.02174 1.99788 A16 2.12902 -0.00113 0.00008 -0.00815 -0.00807 2.12094 A17 2.10595 0.00059 -0.00003 0.00356 0.00353 2.10948 A18 2.04821 0.00053 -0.00006 0.00458 0.00452 2.05273 A19 2.01596 -0.00547 0.00019 -0.02110 -0.02091 1.99505 A20 2.11952 0.00608 -0.00021 0.01305 0.01284 2.13237 A21 2.14339 -0.00053 0.00004 0.00773 0.00777 2.15116 A22 1.84919 -0.00003 -0.00003 0.00762 0.00758 1.85677 A23 2.05533 0.00035 -0.00006 -0.00446 -0.00447 2.05086 A24 2.01471 0.00956 -0.00036 0.01062 0.01030 2.02502 A25 2.21308 -0.00996 0.00022 -0.00621 -0.00594 2.20714 D1 0.01828 0.00012 -0.00006 0.00222 0.00217 0.02045 D2 -3.12971 -0.00016 -0.00001 -0.00048 -0.00050 -3.13021 D3 -3.13054 -0.00003 -0.00001 0.00172 0.00171 -3.12883 D4 0.00466 -0.00031 0.00004 -0.00098 -0.00096 0.00370 D5 -0.01273 0.00009 0.00001 0.00091 0.00092 -0.01181 D6 3.12392 -0.00043 0.00007 -0.00352 -0.00349 3.12044 D7 3.13603 0.00024 -0.00003 0.00142 0.00138 3.13742 D8 -0.01050 -0.00028 0.00002 -0.00301 -0.00302 -0.01352 D9 -0.00367 0.00001 0.00001 0.00030 0.00028 -0.00339 D10 3.12614 -0.00054 0.00010 -0.00578 -0.00573 3.12041 D11 -3.13893 0.00029 -0.00004 0.00299 0.00294 -3.13600 D12 -0.00912 -0.00026 0.00005 -0.00310 -0.00308 -0.01220 D13 -0.01702 -0.00040 0.00008 -0.00597 -0.00585 -0.02287 D14 3.06513 -0.00150 0.00022 -0.02242 -0.02237 3.04277 D15 3.13601 0.00013 0.00000 -0.00004 0.00001 3.13602 D16 -0.06502 -0.00096 0.00013 -0.01650 -0.01650 -0.08152 D17 0.02213 0.00061 -0.00012 0.00886 0.00876 0.03089 D18 -3.04896 0.00084 -0.00017 0.01375 0.01356 -3.03540 D19 -3.05400 0.00128 -0.00026 0.02561 0.02525 -3.02875 D20 0.15810 0.00151 -0.00031 0.03050 0.03005 0.18814 D21 -2.56870 0.00423 0.00255 0.08364 0.08618 -2.48252 D22 0.56082 0.00007 0.00007 0.07952 0.07958 0.64040 D23 0.51147 0.00347 0.00269 0.06761 0.07031 0.58178 D24 -2.64219 -0.00068 0.00021 0.06349 0.06371 -2.57848 D25 -0.00728 -0.00045 0.00008 -0.00626 -0.00619 -0.01347 D26 3.13909 0.00006 0.00002 -0.00197 -0.00192 3.13717 D27 3.07523 -0.00122 0.00014 -0.01237 -0.01233 3.06290 D28 -0.06158 -0.00072 0.00009 -0.00807 -0.00807 -0.06964 D29 0.43512 0.00128 0.00083 0.07418 0.07501 0.51014 D30 -2.80343 0.00199 0.00110 0.07093 0.07203 -2.73140 D31 -2.63814 0.00167 0.00078 0.07930 0.08009 -2.55805 D32 0.40649 0.00238 0.00105 0.07606 0.07710 0.48360 D33 3.11033 0.00046 0.00006 0.00683 0.00689 3.11721 D34 0.06716 -0.00066 -0.00020 0.00983 0.00962 0.07679 Item Value Threshold Converged? Maximum Force 0.013676 0.000450 NO RMS Force 0.003555 0.000300 NO Maximum Displacement 0.218765 0.001800 NO RMS Displacement 0.059779 0.001200 NO Predicted change in Energy=-2.241676D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018614 0.002627 -0.000247 2 6 0 0.007768 -0.063263 1.391792 3 6 0 1.229260 -0.044158 2.063499 4 6 0 2.415117 0.036489 1.340229 5 6 0 2.416962 0.072618 -0.067809 6 6 0 1.175742 0.062589 -0.715418 7 1 0 1.174096 0.094608 -1.800066 8 6 0 3.600955 0.032529 -0.991335 9 8 0 4.663676 -0.638529 -0.502634 10 1 0 5.349564 -0.611823 -1.197295 11 8 0 3.554827 0.475312 -2.122924 12 7 0 3.647376 0.182229 2.156041 13 8 0 4.534410 0.919777 1.720934 14 8 0 3.667934 -0.440349 3.222850 15 1 0 1.280511 -0.074470 3.145703 16 1 0 -0.916114 -0.120983 1.959218 17 1 0 -0.965358 0.000338 -0.531972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393846 0.000000 3 C 2.412141 1.394129 0.000000 4 C 2.778681 2.409967 1.391359 0.000000 5 C 2.437518 2.820126 2.442692 1.408503 0.000000 6 C 1.393395 2.412537 2.781481 2.400504 1.400045 7 H 2.161103 3.401940 3.866449 3.377124 2.132115 8 C 3.752923 4.312709 3.868181 2.615802 1.502114 9 O 4.752611 5.059373 4.328224 2.984595 2.396357 10 H 5.534239 5.961465 5.285066 3.933232 3.216264 11 O 4.183141 5.022441 4.817079 3.672184 2.383359 12 N 4.256914 3.727075 2.430453 1.485008 2.543903 13 O 4.953146 4.643833 3.459846 2.327345 2.898425 14 O 4.916829 4.109961 2.729138 2.311100 3.557597 15 H 3.404507 2.167073 1.083841 2.135270 3.411717 16 H 2.158770 1.085754 2.149280 3.391909 3.905856 17 H 1.085846 2.156823 3.399234 3.864461 3.414785 6 7 8 9 10 6 C 0.000000 7 H 1.085121 0.000000 8 C 2.441044 2.558817 0.000000 9 O 3.564061 3.794468 1.348526 0.000000 10 H 4.255330 4.277489 1.874898 0.976581 0.000000 11 O 2.794899 2.432499 1.216010 2.257328 2.293411 12 N 3.790589 4.666430 3.151276 2.962273 3.843543 13 O 4.236890 4.936603 3.002490 2.718323 3.395046 14 O 4.687635 5.633390 4.241161 3.861348 4.732332 15 H 3.864973 4.949802 4.744575 5.007427 5.975581 16 H 3.400475 4.306700 5.397522 6.120672 7.033009 17 H 2.149845 2.488817 4.589473 5.665247 6.379313 11 12 13 14 15 11 O 0.000000 12 N 4.289989 0.000000 13 O 3.991538 1.232933 0.000000 14 O 5.424807 1.235357 2.203740 0.000000 15 H 5.764825 2.578250 3.688678 2.416528 0.000000 16 H 6.083482 4.577785 5.554112 4.765738 2.497013 17 H 4.815475 5.341892 6.014017 5.979990 4.309851 16 17 16 H 0.000000 17 H 2.494628 0.000000 Stoichiometry C7H5NO4 Framework group C1[X(C7H5NO4)] Deg. of freedom 45 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 -2.272442 1.528687 -0.005281 2 6 0 -2.744445 0.217633 -0.039314 3 6 0 -1.841556 -0.844555 -0.027237 4 6 0 -0.474375 -0.589716 0.014629 5 6 0 0.028928 0.725790 0.018020 6 6 0 -0.900729 1.772622 0.015940 7 1 0 -0.515780 2.787145 0.022795 8 6 0 1.462487 1.166581 -0.065411 9 8 0 2.264465 0.321484 -0.744502 10 1 0 3.152974 0.726771 -0.746633 11 8 0 1.833067 2.247006 0.351761 12 7 0 0.390571 -1.788469 0.156431 13 8 0 1.392892 -1.686570 0.867130 14 8 0 0.014538 -2.801978 -0.441487 15 1 0 -2.179247 -1.874429 -0.033361 16 1 0 -3.810863 0.015488 -0.066730 17 1 0 -2.967978 2.362523 -0.002386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1378590 1.0852674 0.5904840 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 356 primitive gaussians, 190 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 680.2505019382 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 190 RedAO= T EigKep= 3.95D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/273448/Gau-10168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995745 0.001089 -0.000085 -0.092146 Ang= 10.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -625.306532626 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0091 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000118985 -0.000090782 0.000093196 2 6 -0.000032345 -0.000054311 0.000443231 3 6 -0.001118601 -0.000110061 0.000391972 4 6 0.002771572 0.002466559 -0.000121903 5 6 0.001951584 -0.001001602 0.001821852 6 6 -0.001048006 0.000177859 -0.000321775 7 1 -0.000026742 -0.000043364 0.000625346 8 6 -0.000067850 -0.000263950 -0.003229201 9 8 -0.002622330 0.000816248 -0.000782180 10 1 -0.000621187 0.000229434 0.000463884 11 8 0.002994515 -0.000686267 0.005018524 12 7 0.000985000 -0.003162244 -0.005921483 13 8 -0.007162257 -0.005052103 0.007313563 14 8 0.004307918 0.006737392 -0.005495677 15 1 -0.000164546 -0.000028555 -0.000380981 16 1 -0.000017219 0.000215161 0.000052297 17 1 -0.000010520 -0.000149413 0.000029334 ------------------------------------------------------------------- Cartesian Forces: Max 0.007313563 RMS 0.002619174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010756307 RMS 0.002543299 Search for a local minimum. Step number 9 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 7 6 8 9 DE= -2.03D-03 DEPred=-2.24D-03 R= 9.04D-01 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 1.0607D-01 6.8701D-01 Trust test= 9.04D-01 RLast= 2.29D-01 DXMaxT set to 1.06D-01 ITU= 1 0 -1 -1 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00383 0.00608 0.01461 0.01536 0.01726 Eigenvalues --- 0.02085 0.02125 0.02155 0.02208 0.02217 Eigenvalues --- 0.02221 0.02269 0.02820 0.09646 0.15825 Eigenvalues --- 0.15999 0.16000 0.16003 0.16015 0.22000 Eigenvalues --- 0.22066 0.23878 0.24431 0.24917 0.25020 Eigenvalues --- 0.25112 0.28657 0.29780 0.33112 0.35290 Eigenvalues --- 0.35304 0.35688 0.35891 0.36404 0.41529 Eigenvalues --- 0.43747 0.46017 0.46665 0.47010 0.47768 Eigenvalues --- 0.51894 0.54925 0.82305 0.87843 0.94842 RFO step: Lambda=-7.22010919D-04 EMin= 3.83277105D-03 Quartic linear search produced a step of 1.31404. Iteration 1 RMS(Cart)= 0.09457689 RMS(Int)= 0.00654235 Iteration 2 RMS(Cart)= 0.00775109 RMS(Int)= 0.00009928 Iteration 3 RMS(Cart)= 0.00007237 RMS(Int)= 0.00008887 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63399 0.00055 0.00211 0.00101 0.00312 2.63710 R2 2.63314 0.00066 0.00244 0.00099 0.00343 2.63656 R3 2.05195 0.00000 0.00000 -0.00005 -0.00005 2.05190 R4 2.63452 -0.00013 0.00253 -0.00107 0.00147 2.63600 R5 2.05178 0.00003 0.00008 -0.00005 0.00003 2.05181 R6 2.62929 0.00091 -0.00189 0.00016 -0.00172 2.62757 R7 2.04816 -0.00039 0.00041 0.00002 0.00043 2.04859 R8 2.66168 -0.00429 -0.01231 -0.00353 -0.01584 2.64585 R9 2.80626 -0.00395 -0.00936 -0.01300 -0.02236 2.78390 R10 2.64570 0.00082 -0.00352 0.00110 -0.00243 2.64327 R11 2.83859 -0.00116 -0.01392 0.00169 -0.01223 2.82635 R12 2.05058 -0.00063 0.00045 -0.00102 -0.00056 2.05002 R13 2.54834 -0.00319 0.00132 -0.00361 -0.00229 2.54605 R14 2.29793 -0.00504 -0.00470 -0.00442 -0.00911 2.28881 R15 1.84547 -0.00076 -0.00127 -0.00090 -0.00217 1.84330 R16 2.32991 -0.01076 -0.00186 -0.00968 -0.01154 2.31837 R17 2.33449 -0.00807 -0.00477 -0.00788 -0.01265 2.32184 A1 2.09255 0.00006 0.00206 0.00154 0.00356 2.09611 A2 2.10071 -0.00007 -0.00281 -0.00087 -0.00366 2.09705 A3 2.08990 0.00001 0.00075 -0.00069 0.00008 2.08998 A4 2.09108 -0.00032 0.00354 -0.00082 0.00269 2.09377 A5 2.10405 0.00019 -0.00311 0.00076 -0.00236 2.10170 A6 2.08802 0.00013 -0.00045 0.00004 -0.00042 2.08761 A7 2.09104 -0.00068 -0.00910 -0.00239 -0.01152 2.07952 A8 2.12014 0.00018 0.00282 0.00141 0.00421 2.12435 A9 2.07186 0.00049 0.00617 0.00095 0.00711 2.07898 A10 2.12030 0.00128 0.00438 0.00473 0.00900 2.12930 A11 2.01236 0.00386 0.02062 0.00186 0.02239 2.03475 A12 2.14788 -0.00516 -0.02630 -0.00608 -0.03241 2.11546 A13 2.04999 0.00032 0.00949 -0.00241 0.00705 2.05704 A14 2.23313 -0.00551 -0.03849 -0.00873 -0.04723 2.18591 A15 1.99788 0.00518 0.02857 0.01194 0.04052 2.03840 A16 2.12094 -0.00067 -0.01061 -0.00099 -0.01166 2.10928 A17 2.10948 0.00031 0.00464 -0.00007 0.00457 2.11404 A18 2.05273 0.00036 0.00594 0.00101 0.00695 2.05969 A19 1.99505 -0.00348 -0.02748 -0.00545 -0.03294 1.96210 A20 2.13237 0.00444 0.01688 0.00969 0.02654 2.15891 A21 2.15116 -0.00086 0.01021 -0.00482 0.00537 2.15653 A22 1.85677 -0.00042 0.00996 -0.00348 0.00649 1.86326 A23 2.05086 0.00032 -0.00587 0.00112 -0.00490 2.04596 A24 2.02502 0.00599 0.01354 0.00742 0.02081 2.04583 A25 2.20714 -0.00637 -0.00780 -0.00893 -0.01688 2.19025 D1 0.02045 0.00004 0.00285 0.00264 0.00542 0.02587 D2 -3.13021 -0.00013 -0.00066 -0.00096 -0.00172 -3.13193 D3 -3.12883 -0.00004 0.00225 0.00047 0.00271 -3.12611 D4 0.00370 -0.00021 -0.00126 -0.00313 -0.00443 -0.00073 D5 -0.01181 0.00008 0.00120 0.00355 0.00478 -0.00703 D6 3.12044 -0.00022 -0.00458 -0.00213 -0.00665 3.11379 D7 3.13742 0.00016 0.00182 0.00571 0.00750 -3.13827 D8 -0.01352 -0.00014 -0.00397 0.00003 -0.00394 -0.01745 D9 -0.00339 -0.00001 0.00037 0.00019 0.00043 -0.00296 D10 3.12041 -0.00028 -0.00753 -0.00212 -0.00974 3.11067 D11 -3.13600 0.00016 0.00386 0.00376 0.00753 -3.12847 D12 -0.01220 -0.00011 -0.00404 0.00145 -0.00265 -0.01485 D13 -0.02287 -0.00020 -0.00769 -0.00936 -0.01689 -0.03976 D14 3.04277 -0.00079 -0.02939 -0.00233 -0.03200 3.01077 D15 3.13602 0.00007 0.00001 -0.00712 -0.00696 3.12906 D16 -0.08152 -0.00052 -0.02169 -0.00009 -0.02207 -0.10359 D17 0.03089 0.00033 0.01152 0.01507 0.02674 0.05763 D18 -3.03540 0.00026 0.01782 0.00078 0.01882 -3.01658 D19 -3.02875 0.00054 0.03318 0.00707 0.04001 -2.98874 D20 0.18814 0.00047 0.03948 -0.00721 0.03210 0.22024 D21 -2.48252 0.00269 0.11325 -0.09443 0.01873 -2.46380 D22 0.64040 -0.00086 0.10457 -0.11564 -0.01115 0.62926 D23 0.58178 0.00241 0.09239 -0.08674 0.00573 0.58751 D24 -2.57848 -0.00114 0.08372 -0.10795 -0.02415 -2.60263 D25 -0.01347 -0.00026 -0.00813 -0.01208 -0.02021 -0.03368 D26 3.13717 0.00003 -0.00253 -0.00658 -0.00912 3.12805 D27 3.06290 -0.00063 -0.01621 -0.00052 -0.01664 3.04626 D28 -0.06964 -0.00035 -0.01060 0.00499 -0.00554 -0.07519 D29 0.51014 0.00063 0.09857 0.08331 0.18186 0.69200 D30 -2.73140 0.00163 0.09464 0.07669 0.17126 -2.56014 D31 -2.55805 0.00073 0.10524 0.06988 0.17519 -2.38285 D32 0.48360 0.00172 0.10132 0.06326 0.16459 0.64819 D33 3.11721 0.00081 0.00905 0.01146 0.02058 3.13779 D34 0.07679 -0.00054 0.01264 0.01721 0.02979 0.10657 Item Value Threshold Converged? Maximum Force 0.010756 0.000450 NO RMS Force 0.002543 0.000300 NO Maximum Displacement 0.316379 0.001800 NO RMS Displacement 0.094305 0.001200 NO Predicted change in Energy=-1.473569D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025104 -0.002751 0.001089 2 6 0 0.010968 -0.098592 1.392822 3 6 0 1.235076 -0.075651 2.061256 4 6 0 2.407737 0.039689 1.323077 5 6 0 2.401990 0.086758 -0.076242 6 6 0 1.162909 0.084884 -0.725239 7 1 0 1.155295 0.134253 -1.808912 8 6 0 3.618522 0.057086 -0.945791 9 8 0 4.554120 -0.799364 -0.491479 10 1 0 5.302193 -0.755825 -1.115944 11 8 0 3.703574 0.642733 -2.002559 12 7 0 3.652273 0.229751 2.088098 13 8 0 4.483243 1.004224 1.624652 14 8 0 3.747590 -0.360084 3.161701 15 1 0 1.294758 -0.119689 3.142784 16 1 0 -0.910048 -0.176069 1.962580 17 1 0 -0.976985 -0.005812 -0.521327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395496 0.000000 3 C 2.416124 1.394909 0.000000 4 C 2.769146 2.401768 1.390448 0.000000 5 C 2.429975 2.812382 2.440689 1.400122 0.000000 6 C 1.395208 2.418019 2.792049 2.397340 1.398758 7 H 2.165229 3.408050 3.876678 3.374450 2.135100 8 C 3.765125 4.302068 3.839370 2.571782 1.495642 9 O 4.674024 4.968088 4.249266 2.933186 2.364169 10 H 5.494995 5.892616 5.205638 3.867756 3.194073 11 O 4.281856 5.070849 4.808757 3.619766 2.390382 12 N 4.234709 3.721601 2.436561 1.473177 2.503602 13 O 4.896442 4.612070 3.450702 2.308463 2.840141 14 O 4.934610 4.142421 2.757645 2.309884 3.534768 15 H 3.409686 2.170468 1.084068 2.139032 3.410383 16 H 2.158846 1.085771 2.149740 3.385737 3.898137 17 H 1.085821 2.156068 3.401151 3.854899 3.409420 6 7 8 9 10 6 C 0.000000 7 H 1.084824 0.000000 8 C 2.465654 2.611210 0.000000 9 O 3.512385 3.762882 1.347312 0.000000 10 H 4.241829 4.297581 1.877372 0.975431 0.000000 11 O 2.897882 2.605719 1.211187 2.255312 2.301659 12 N 3.759360 4.629331 3.038986 2.920038 3.736239 13 O 4.170347 4.860190 2.872628 2.781360 3.358470 14 O 4.689017 5.627731 4.130640 3.766853 4.568550 15 H 3.875673 4.960165 4.706121 4.928820 5.882258 16 H 3.404353 4.311160 5.387108 6.022295 6.957396 17 H 2.151500 2.494818 4.615497 5.587821 6.351706 11 12 13 14 15 11 O 0.000000 12 N 4.111771 0.000000 13 O 3.727629 1.226826 0.000000 14 O 5.260909 1.228664 2.182898 0.000000 15 H 5.732210 2.606213 3.705987 2.464657 0.000000 16 H 6.138263 4.582054 5.531264 4.813040 2.501446 17 H 4.951999 5.319269 5.953108 6.000985 4.312714 16 17 16 H 0.000000 17 H 2.490635 0.000000 Stoichiometry C7H5NO4 Framework group C1[X(C7H5NO4)] Deg. of freedom 45 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 -2.403326 1.333839 0.000604 2 6 0 -2.758917 -0.014265 -0.059218 3 6 0 -1.768795 -0.996818 -0.054758 4 6 0 -0.433831 -0.612754 0.006146 5 6 0 -0.048770 0.733340 0.016137 6 6 0 -1.057911 1.701766 0.033686 7 1 0 -0.762282 2.745326 0.054424 8 6 0 1.359621 1.228818 -0.072648 9 8 0 2.100785 0.517051 -0.944034 10 1 0 2.993996 0.908991 -0.939281 11 8 0 1.755944 2.229998 0.481915 12 7 0 0.555046 -1.690855 0.179561 13 8 0 1.509277 -1.463985 0.916497 14 8 0 0.327038 -2.758533 -0.384080 15 1 0 -2.013655 -2.052734 -0.071767 16 1 0 -3.804155 -0.306070 -0.094218 17 1 0 -3.171996 2.100669 0.011832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1770913 1.0709046 0.6083454 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 356 primitive gaussians, 190 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 683.8846591016 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 190 RedAO= T EigKep= 3.95D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/273448/Gau-10168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999157 0.000619 -0.003788 -0.040882 Ang= 4.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -625.307850513 A.U. after 16 cycles NFock= 16 Conv=0.47D-08 -V/T= 2.0089 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000106713 -0.000100907 -0.000045643 2 6 0.000102658 -0.000046789 0.000092769 3 6 -0.001548545 0.000485089 -0.000190895 4 6 0.000127490 0.000496774 0.001621984 5 6 -0.001271015 0.000553377 -0.000096513 6 6 0.000305008 -0.000839577 0.000463249 7 1 -0.000334291 0.000031718 -0.000023134 8 6 -0.000709092 -0.000614271 -0.003318934 9 8 0.001164640 -0.000775577 0.001307813 10 1 0.000160529 0.000401324 -0.000295838 11 8 0.000566656 0.001042127 0.000558043 12 7 -0.000991444 -0.001415657 -0.000155862 13 8 0.001652102 0.001024892 -0.000733649 14 8 0.000665147 -0.000400070 0.001322882 15 1 0.000015676 0.000114906 -0.000399109 16 1 -0.000021055 0.000010328 -0.000051145 17 1 0.000008823 0.000032313 -0.000056018 ------------------------------------------------------------------- Cartesian Forces: Max 0.003318934 RMS 0.000841149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002040640 RMS 0.000627072 Search for a local minimum. Step number 10 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 5 6 8 9 10 DE= -1.32D-03 DEPred=-1.47D-03 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 3.73D-01 DXNew= 1.7838D-01 1.1193D+00 Trust test= 8.94D-01 RLast= 3.73D-01 DXMaxT set to 1.78D-01 ITU= 1 1 0 -1 -1 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00372 0.00574 0.01469 0.01543 0.01729 Eigenvalues --- 0.02090 0.02126 0.02171 0.02211 0.02219 Eigenvalues --- 0.02221 0.02373 0.03665 0.10230 0.15837 Eigenvalues --- 0.15998 0.16000 0.16006 0.16054 0.21869 Eigenvalues --- 0.22010 0.23349 0.24505 0.24928 0.25007 Eigenvalues --- 0.25109 0.28382 0.30178 0.32997 0.34203 Eigenvalues --- 0.35291 0.35305 0.35700 0.35926 0.41413 Eigenvalues --- 0.43669 0.45537 0.46124 0.46754 0.47389 Eigenvalues --- 0.51890 0.55079 0.84639 0.87745 0.95449 RFO step: Lambda=-4.80588686D-04 EMin= 3.71578527D-03 Quartic linear search produced a step of -0.04998. Iteration 1 RMS(Cart)= 0.03701883 RMS(Int)= 0.00135391 Iteration 2 RMS(Cart)= 0.00135998 RMS(Int)= 0.00030454 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00030454 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63710 -0.00026 -0.00016 -0.00101 -0.00116 2.63594 R2 2.63656 -0.00026 -0.00017 -0.00051 -0.00067 2.63589 R3 2.05190 0.00002 0.00000 0.00006 0.00007 2.05197 R4 2.63600 -0.00023 -0.00007 -0.00047 -0.00054 2.63546 R5 2.05181 -0.00001 0.00000 0.00000 0.00000 2.05181 R6 2.62757 0.00101 0.00009 0.00254 0.00262 2.63018 R7 2.04859 -0.00040 -0.00002 -0.00124 -0.00126 2.04733 R8 2.64585 0.00175 0.00079 0.00471 0.00550 2.65135 R9 2.78390 0.00124 0.00112 0.00340 0.00452 2.78842 R10 2.64327 -0.00009 0.00012 -0.00029 -0.00016 2.64310 R11 2.82635 0.00198 0.00061 0.00691 0.00752 2.83388 R12 2.05002 0.00003 0.00003 -0.00003 0.00000 2.05002 R13 2.54605 0.00150 0.00011 0.00356 0.00367 2.54972 R14 2.28881 0.00006 0.00046 -0.00063 -0.00017 2.28864 R15 1.84330 0.00033 0.00011 0.00046 0.00056 1.84386 R16 2.31837 0.00204 0.00058 0.00285 0.00342 2.32179 R17 2.32184 0.00140 0.00063 0.00159 0.00222 2.32406 A1 2.09611 0.00015 -0.00018 0.00007 -0.00011 2.09600 A2 2.09705 -0.00002 0.00018 -0.00007 0.00011 2.09716 A3 2.08998 -0.00013 0.00000 0.00005 0.00004 2.09002 A4 2.09377 0.00004 -0.00013 0.00003 -0.00011 2.09366 A5 2.10170 -0.00008 0.00012 -0.00062 -0.00050 2.10120 A6 2.08761 0.00004 0.00002 0.00063 0.00065 2.08826 A7 2.07952 0.00042 0.00058 0.00205 0.00260 2.08212 A8 2.12435 -0.00016 -0.00021 -0.00117 -0.00138 2.12297 A9 2.07898 -0.00026 -0.00036 -0.00068 -0.00104 2.07794 A10 2.12930 -0.00085 -0.00045 -0.00290 -0.00338 2.12592 A11 2.03475 0.00123 -0.00112 0.00410 0.00298 2.03773 A12 2.11546 -0.00037 0.00162 -0.00053 0.00109 2.11655 A13 2.05704 -0.00015 -0.00035 0.00011 -0.00029 2.05675 A14 2.18591 0.00036 0.00236 0.00083 0.00317 2.18908 A15 2.03840 -0.00019 -0.00203 -0.00011 -0.00216 2.03624 A16 2.10928 0.00041 0.00058 0.00149 0.00205 2.11133 A17 2.11404 -0.00054 -0.00023 -0.00299 -0.00323 2.11081 A18 2.05969 0.00013 -0.00035 0.00166 0.00130 2.06099 A19 1.96210 0.00028 0.00165 0.00467 0.00480 1.96690 A20 2.15891 0.00001 -0.00133 0.00443 0.00158 2.16049 A21 2.15653 -0.00013 -0.00027 0.00100 -0.00079 2.15574 A22 1.86326 -0.00066 -0.00032 -0.00390 -0.00422 1.85904 A23 2.04596 -0.00010 0.00024 0.00289 0.00298 2.04894 A24 2.04583 0.00078 -0.00104 0.00629 0.00510 2.05092 A25 2.19025 -0.00066 0.00084 -0.00776 -0.00708 2.18318 D1 0.02587 -0.00014 -0.00027 -0.00753 -0.00781 0.01806 D2 -3.13193 -0.00007 0.00009 -0.00453 -0.00446 -3.13639 D3 -3.12611 0.00000 -0.00014 -0.00075 -0.00090 -3.12701 D4 -0.00073 0.00007 0.00022 0.00225 0.00246 0.00173 D5 -0.00703 0.00004 -0.00024 0.00298 0.00274 -0.00430 D6 3.11379 0.00024 0.00033 0.01175 0.01207 3.12586 D7 -3.13827 -0.00009 -0.00037 -0.00377 -0.00415 3.14076 D8 -0.01745 0.00010 0.00020 0.00500 0.00518 -0.01227 D9 -0.00296 -0.00002 -0.00002 -0.00074 -0.00077 -0.00373 D10 3.11067 0.00016 0.00049 0.00745 0.00793 3.11859 D11 -3.12847 -0.00009 -0.00038 -0.00370 -0.00409 -3.13256 D12 -0.01485 0.00009 0.00013 0.00448 0.00461 -0.01024 D13 -0.03976 0.00033 0.00084 0.01406 0.01490 -0.02487 D14 3.01077 0.00043 0.00160 0.02237 0.02398 3.03474 D15 3.12906 0.00015 0.00035 0.00610 0.00643 3.13549 D16 -0.10359 0.00026 0.00110 0.01441 0.01552 -0.08808 D17 0.05763 -0.00044 -0.00134 -0.01839 -0.01972 0.03791 D18 -3.01658 -0.00060 -0.00094 -0.03351 -0.03448 -3.05105 D19 -2.98874 -0.00063 -0.00200 -0.02731 -0.02929 -3.01802 D20 0.22024 -0.00079 -0.00160 -0.04244 -0.04405 0.17620 D21 -2.46380 -0.00036 -0.00094 0.00673 0.00578 -2.45802 D22 0.62926 -0.00005 0.00056 0.03667 0.03722 0.66647 D23 0.58751 -0.00028 -0.00029 0.01484 0.01456 0.60207 D24 -2.60263 0.00002 0.00121 0.04478 0.04599 -2.55663 D25 -0.03368 0.00022 0.00101 0.00960 0.01063 -0.02305 D26 3.12805 0.00004 0.00046 0.00115 0.00161 3.12966 D27 3.04626 0.00039 0.00083 0.02347 0.02429 3.07056 D28 -0.07519 0.00021 0.00028 0.01502 0.01527 -0.05992 D29 0.69200 -0.00056 -0.00909 0.04584 0.03672 0.72872 D30 -2.56014 0.00103 -0.00856 0.14444 0.13592 -2.42422 D31 -2.38285 -0.00072 -0.00876 0.03085 0.02206 -2.36080 D32 0.64819 0.00087 -0.00823 0.12945 0.12126 0.76945 D33 3.13779 0.00098 -0.00103 0.06151 0.06043 -3.08496 D34 0.10657 -0.00062 -0.00149 -0.03719 -0.03863 0.06794 Item Value Threshold Converged? Maximum Force 0.002041 0.000450 NO RMS Force 0.000627 0.000300 NO Maximum Displacement 0.157512 0.001800 NO RMS Displacement 0.036755 0.001200 NO Predicted change in Energy=-2.550350D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032137 -0.020604 0.001517 2 6 0 0.002774 -0.079019 1.394737 3 6 0 1.226560 -0.045602 2.062721 4 6 0 2.403262 0.041635 1.324505 5 6 0 2.395956 0.067566 -0.078270 6 6 0 1.156191 0.049433 -0.725521 7 1 0 1.145639 0.080781 -1.809841 8 6 0 3.612931 0.049183 -0.954343 9 8 0 4.553930 -0.814808 -0.520145 10 1 0 5.318213 -0.716346 -1.118664 11 8 0 3.735528 0.726084 -1.951102 12 7 0 3.654686 0.213426 2.087217 13 8 0 4.500661 0.973187 1.621773 14 8 0 3.762364 -0.400013 3.147690 15 1 0 1.284408 -0.068129 3.144342 16 1 0 -0.919098 -0.138513 1.965269 17 1 0 -0.983756 -0.032721 -0.521321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394881 0.000000 3 C 2.415266 1.394623 0.000000 4 C 2.772245 2.404544 1.391834 0.000000 5 C 2.431003 2.813992 2.442158 1.403034 0.000000 6 C 1.394853 2.417099 2.790749 2.399553 1.398670 7 H 2.162972 3.406023 3.875469 3.377466 2.135838 8 C 3.768960 4.309042 3.847912 2.580020 1.499624 9 O 4.683472 4.992112 4.281853 2.960000 2.372908 10 H 5.510455 5.914158 5.226158 3.878215 3.199457 11 O 4.308778 5.077035 4.795956 3.601806 2.394912 12 N 4.242355 3.728473 2.442025 1.475568 2.508986 13 O 4.915191 4.624896 3.457181 2.314138 2.853082 14 O 4.943743 4.160576 2.780838 2.316509 3.534476 15 H 3.407771 2.168830 1.083401 2.139087 3.411624 16 H 2.157991 1.085770 2.149879 3.388379 3.899757 17 H 1.085857 2.155612 3.400432 3.858043 3.410103 6 7 8 9 10 6 C 0.000000 7 H 1.084824 0.000000 8 C 2.467373 2.611591 0.000000 9 O 3.511940 3.752579 1.349254 0.000000 10 H 4.250107 4.303895 1.876438 0.975730 0.000000 11 O 2.934772 2.672807 1.211097 2.256495 2.297487 12 N 3.765749 4.636806 3.046277 2.943509 3.729541 13 O 4.189103 4.881448 2.877189 2.790623 3.321582 14 O 4.689979 5.626324 4.129259 3.775136 4.552199 15 H 3.873772 4.958363 4.715401 4.967472 5.904659 16 H 3.403308 4.308443 5.394317 6.048860 6.982019 17 H 2.151237 2.491483 4.617765 5.592641 6.367023 11 12 13 14 15 11 O 0.000000 12 N 4.071532 0.000000 13 O 3.662229 1.228637 0.000000 14 O 5.221733 1.229839 2.181556 0.000000 15 H 5.709844 2.610557 3.707673 2.500085 0.000000 16 H 6.144188 4.588925 5.543253 4.835555 2.500121 17 H 4.989159 5.327307 5.973569 6.010174 4.310789 16 17 16 H 0.000000 17 H 2.489679 0.000000 Stoichiometry C7H5NO4 Framework group C1[X(C7H5NO4)] Deg. of freedom 45 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 -2.438600 1.289038 -0.020758 2 6 0 -2.768306 -0.066255 -0.033674 3 6 0 -1.759221 -1.028696 -0.012993 4 6 0 -0.428979 -0.620260 0.015931 5 6 0 -0.071332 0.736267 -0.004713 6 6 0 -1.100660 1.683233 -0.008977 7 1 0 -0.828529 2.733360 -0.013502 8 6 0 1.329698 1.264668 -0.087054 9 8 0 2.093950 0.579264 -0.962627 10 1 0 2.990343 0.960481 -0.906048 11 8 0 1.731033 2.211609 0.552468 12 7 0 0.587231 -1.677901 0.177221 13 8 0 1.551934 -1.430018 0.896562 14 8 0 0.393916 -2.744703 -0.403355 15 1 0 -1.984689 -2.088310 -0.001098 16 1 0 -3.808121 -0.378478 -0.047753 17 1 0 -3.221880 2.041070 -0.023099 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1838532 1.0586015 0.6079806 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 356 primitive gaussians, 190 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 682.9813323687 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 190 RedAO= T EigKep= 3.95D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/273448/Gau-10168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.001650 -0.000402 -0.009644 Ang= -1.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -625.307633067 A.U. after 14 cycles NFock= 14 Conv=0.74D-08 -V/T= 2.0090 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000103118 0.000211461 -0.000355173 2 6 0.000143195 -0.000062650 0.000389239 3 6 -0.000035860 -0.000171136 -0.000685488 4 6 0.000248312 0.001224294 0.000757992 5 6 -0.000844814 -0.002671119 -0.001457125 6 6 0.000182194 0.000035833 0.000588303 7 1 -0.000305593 -0.000034649 -0.000140386 8 6 0.005604986 0.007963921 0.004719000 9 8 -0.002269635 -0.002148046 -0.000875197 10 1 0.000103156 0.000206501 -0.000096433 11 8 -0.002487492 -0.003179707 -0.001347666 12 7 0.003439772 -0.003220435 -0.001573094 13 8 -0.001522032 0.000777280 -0.000373586 14 8 -0.002359021 0.001069526 0.000221666 15 1 0.000115552 0.000050700 0.000233433 16 1 0.000056159 0.000073223 0.000046189 17 1 0.000034239 -0.000124996 -0.000051674 ------------------------------------------------------------------- Cartesian Forces: Max 0.007963921 RMS 0.001949728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002766992 RMS 0.000931515 Search for a local minimum. Step number 11 out of a maximum of 86 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 9 10 11 DE= 2.17D-04 DEPred=-2.55D-04 R=-8.53D-01 Trust test=-8.53D-01 RLast= 2.26D-01 DXMaxT set to 8.92D-02 ITU= -1 1 1 0 -1 -1 0 -1 0 1 0 Eigenvalues --- 0.00255 0.00650 0.01487 0.01556 0.02088 Eigenvalues --- 0.02124 0.02170 0.02209 0.02219 0.02221 Eigenvalues --- 0.02335 0.03179 0.06331 0.09417 0.15841 Eigenvalues --- 0.15986 0.16000 0.16009 0.16016 0.21731 Eigenvalues --- 0.22013 0.22743 0.24472 0.24972 0.25033 Eigenvalues --- 0.25168 0.27212 0.30252 0.33099 0.34849 Eigenvalues --- 0.35291 0.35306 0.35703 0.35996 0.41412 Eigenvalues --- 0.43867 0.45505 0.46100 0.46795 0.47438 Eigenvalues --- 0.51894 0.54983 0.83534 0.87720 0.95009 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-2.11696010D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.34595 0.65405 Iteration 1 RMS(Cart)= 0.02233817 RMS(Int)= 0.00056611 Iteration 2 RMS(Cart)= 0.00074875 RMS(Int)= 0.00002454 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00002454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63594 0.00020 0.00076 -0.00002 0.00074 2.63668 R2 2.63589 -0.00004 0.00044 -0.00008 0.00036 2.63625 R3 2.05197 0.00000 -0.00004 0.00005 0.00001 2.05198 R4 2.63546 -0.00029 0.00035 -0.00034 0.00002 2.63547 R5 2.05181 -0.00003 0.00000 -0.00004 -0.00003 2.05177 R6 2.63018 -0.00035 -0.00171 0.00188 0.00017 2.63036 R7 2.04733 0.00024 0.00082 -0.00094 -0.00012 2.04721 R8 2.65135 -0.00118 -0.00360 0.00041 -0.00319 2.64816 R9 2.78842 -0.00143 -0.00296 -0.00075 -0.00370 2.78472 R10 2.64310 0.00007 0.00011 -0.00066 -0.00055 2.64256 R11 2.83388 -0.00067 -0.00492 0.00358 -0.00134 2.83254 R12 2.05002 0.00014 0.00000 0.00011 0.00011 2.05013 R13 2.54972 -0.00058 -0.00240 0.00305 0.00065 2.55037 R14 2.28864 -0.00092 0.00011 -0.00147 -0.00136 2.28728 R15 1.84386 0.00016 -0.00037 0.00034 -0.00003 1.84383 R16 2.32179 -0.00043 -0.00224 0.00181 -0.00042 2.32136 R17 2.32406 -0.00055 -0.00145 0.00035 -0.00110 2.32296 A1 2.09600 -0.00018 0.00007 0.00046 0.00054 2.09654 A2 2.09716 0.00014 -0.00007 -0.00014 -0.00021 2.09694 A3 2.09002 0.00003 -0.00003 -0.00029 -0.00032 2.08970 A4 2.09366 -0.00019 0.00007 0.00019 0.00027 2.09393 A5 2.10120 0.00017 0.00032 -0.00055 -0.00023 2.10097 A6 2.08826 0.00003 -0.00043 0.00039 -0.00003 2.08822 A7 2.08212 0.00010 -0.00170 0.00016 -0.00152 2.08060 A8 2.12297 0.00006 0.00090 0.00016 0.00106 2.12403 A9 2.07794 -0.00016 0.00068 -0.00020 0.00048 2.07842 A10 2.12592 0.00029 0.00221 -0.00115 0.00108 2.12700 A11 2.03773 0.00024 -0.00195 0.01004 0.00809 2.04582 A12 2.11655 -0.00052 -0.00071 -0.00841 -0.00913 2.10742 A13 2.05675 -0.00005 0.00019 0.00144 0.00165 2.05840 A14 2.18908 -0.00103 -0.00207 -0.00900 -0.01108 2.17800 A15 2.03624 0.00109 0.00141 0.00837 0.00979 2.04603 A16 2.11133 0.00003 -0.00134 -0.00055 -0.00187 2.10946 A17 2.11081 -0.00033 0.00211 -0.00272 -0.00061 2.11021 A18 2.06099 0.00030 -0.00085 0.00335 0.00251 2.06349 A19 1.96690 -0.00096 -0.00314 -0.00681 -0.00990 1.95700 A20 2.16049 -0.00046 -0.00103 0.00389 0.00290 2.16339 A21 2.15574 0.00137 0.00052 0.00279 0.00335 2.15910 A22 1.85904 -0.00026 0.00276 -0.00304 -0.00028 1.85877 A23 2.04894 -0.00078 -0.00195 -0.00230 -0.00433 2.04461 A24 2.05092 -0.00161 -0.00333 0.00536 0.00195 2.05287 A25 2.18318 0.00234 0.00463 -0.00329 0.00126 2.18444 D1 0.01806 -0.00008 0.00511 -0.00786 -0.00275 0.01532 D2 -3.13639 -0.00005 0.00291 -0.00532 -0.00240 -3.13878 D3 -3.12701 -0.00008 0.00059 -0.00104 -0.00044 -3.12745 D4 0.00173 -0.00005 -0.00161 0.00151 -0.00009 0.00164 D5 -0.00430 0.00000 -0.00179 0.00346 0.00168 -0.00262 D6 3.12586 0.00009 -0.00790 0.01267 0.00479 3.13065 D7 3.14076 0.00000 0.00272 -0.00334 -0.00062 3.14014 D8 -0.01227 0.00009 -0.00339 0.00587 0.00249 -0.00978 D9 -0.00373 0.00002 0.00050 -0.00043 0.00008 -0.00365 D10 3.11859 0.00007 -0.00519 0.00698 0.00180 3.12039 D11 -3.13256 0.00000 0.00268 -0.00295 -0.00027 -3.13283 D12 -0.01024 0.00004 -0.00301 0.00446 0.00145 -0.00879 D13 -0.02487 0.00009 -0.00974 0.01347 0.00373 -0.02114 D14 3.03474 0.00020 -0.01568 0.01962 0.00395 3.03870 D15 3.13549 0.00004 -0.00421 0.00625 0.00205 3.13754 D16 -0.08808 0.00015 -0.01015 0.01240 0.00227 -0.08581 D17 0.03791 -0.00015 0.01290 -0.01756 -0.00468 0.03323 D18 -3.05105 -0.00043 0.02255 -0.03681 -0.01421 -3.06527 D19 -3.01802 -0.00031 0.01916 -0.02487 -0.00573 -3.02376 D20 0.17620 -0.00059 0.02881 -0.04411 -0.01527 0.16093 D21 -2.45802 0.00100 -0.00378 -0.02118 -0.02496 -2.48297 D22 0.66647 -0.00204 -0.02434 -0.03473 -0.05906 0.60741 D23 0.60207 0.00115 -0.00952 -0.01470 -0.02423 0.57783 D24 -2.55663 -0.00189 -0.03008 -0.02825 -0.05834 -2.61497 D25 -0.02305 0.00011 -0.00696 0.00895 0.00197 -0.02108 D26 3.12966 0.00002 -0.00105 0.00004 -0.00104 3.12862 D27 3.07056 0.00030 -0.01589 0.02599 0.01016 3.08071 D28 -0.05992 0.00022 -0.00999 0.01707 0.00714 -0.05277 D29 0.72872 0.00223 -0.02402 0.09580 0.07179 0.80051 D30 -2.42422 -0.00252 -0.08890 0.08252 -0.00640 -2.43062 D31 -2.36080 0.00199 -0.01443 0.07693 0.06253 -2.29827 D32 0.76945 -0.00277 -0.07931 0.06366 -0.01566 0.75379 D33 -3.08496 -0.00226 -0.03953 0.00692 -0.03258 -3.11754 D34 0.06794 0.00249 0.02526 0.02015 0.04539 0.11333 Item Value Threshold Converged? Maximum Force 0.002767 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.088915 0.001800 NO RMS Displacement 0.022488 0.001200 NO Predicted change in Energy=-3.949442D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028723 -0.026854 0.000145 2 6 0 0.003917 -0.087075 1.393732 3 6 0 1.226209 -0.050232 2.064287 4 6 0 2.403058 0.042331 1.326783 5 6 0 2.397645 0.074662 -0.074181 6 6 0 1.160292 0.051755 -0.725260 7 1 0 1.150157 0.089002 -1.809458 8 6 0 3.625217 0.079249 -0.934292 9 8 0 4.529867 -0.838770 -0.533964 10 1 0 5.297013 -0.750242 -1.130340 11 8 0 3.750525 0.756032 -1.929921 12 7 0 3.658488 0.212438 2.079433 13 8 0 4.507553 0.954907 1.592785 14 8 0 3.752078 -0.352961 3.166926 15 1 0 1.283129 -0.075660 3.145829 16 1 0 -0.918858 -0.150966 1.962293 17 1 0 -0.979456 -0.042073 -0.524230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395270 0.000000 3 C 2.415798 1.394632 0.000000 4 C 2.770978 2.403561 1.391925 0.000000 5 C 2.429627 2.812625 2.441496 1.401347 0.000000 6 C 1.395044 2.417976 2.792189 2.399050 1.398382 7 H 2.162832 3.406655 3.876992 3.377565 2.137198 8 C 3.773024 4.308268 3.842328 2.570505 1.498915 9 O 4.661032 4.976473 4.276313 2.960073 2.364768 10 H 5.492245 5.901491 5.221791 3.878221 3.194100 11 O 4.315180 5.078836 4.793322 3.595992 2.395480 12 N 4.239838 3.730386 2.446468 1.473608 2.499352 13 O 4.906950 4.626887 3.464078 2.309210 2.829368 14 O 4.942601 4.154952 2.772630 2.315651 3.538662 15 H 3.408617 2.169414 1.083338 2.139414 3.410749 16 H 2.158187 1.085752 2.149851 3.387678 3.898374 17 H 1.085860 2.155835 3.400800 3.856783 3.408955 6 7 8 9 10 6 C 0.000000 7 H 1.084884 0.000000 8 C 2.473926 2.625249 0.000000 9 O 3.490511 3.729622 1.349597 0.000000 10 H 4.233173 4.285084 1.876537 0.975713 0.000000 11 O 2.942197 2.687258 1.210378 2.258199 2.302133 12 N 3.759403 4.629301 3.016850 2.948590 3.730169 13 O 4.170513 4.857690 2.816276 2.782236 3.308503 14 O 4.693641 5.632914 4.125881 3.812815 4.583793 15 H 3.875133 4.959805 4.707097 4.966339 5.903554 16 H 3.403954 4.308655 5.393683 6.032659 6.968541 17 H 2.151217 2.490832 4.624487 5.566637 6.345308 11 12 13 14 15 11 O 0.000000 12 N 4.047084 0.000000 13 O 3.608615 1.228413 0.000000 14 O 5.216102 1.229258 2.181554 0.000000 15 H 5.704647 2.619643 3.724369 2.484562 0.000000 16 H 6.146146 4.593243 5.550264 4.828000 2.501035 17 H 4.998566 5.324881 5.965147 6.009051 4.311583 16 17 16 H 0.000000 17 H 2.489643 0.000000 Stoichiometry C7H5NO4 Framework group C1[X(C7H5NO4)] Deg. of freedom 45 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 -2.419064 1.321110 -0.021390 2 6 0 -2.768444 -0.029629 -0.036162 3 6 0 -1.773660 -1.006875 -0.016374 4 6 0 -0.438057 -0.616080 0.013620 5 6 0 -0.061611 0.733683 -0.000591 6 6 0 -1.075607 1.696627 -0.005324 7 1 0 -0.789504 2.743105 -0.003918 8 6 0 1.352531 1.226536 -0.064198 9 8 0 2.076989 0.573533 -0.997021 10 1 0 2.980141 0.940150 -0.953164 11 8 0 1.770446 2.165811 0.574648 12 7 0 0.571642 -1.678217 0.168198 13 8 0 1.549970 -1.424234 0.866313 14 8 0 0.343741 -2.762916 -0.363371 15 1 0 -2.013579 -2.063275 -0.007568 16 1 0 -3.812711 -0.326501 -0.051325 17 1 0 -3.191537 2.084243 -0.023451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1895681 1.0591495 0.6098692 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 356 primitive gaussians, 190 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 683.7250808695 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 190 RedAO= T EigKep= 3.94D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/273448/Gau-10168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.000210 -0.001653 0.006521 Ang= -0.77 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -625.307995085 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0089 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000064945 0.000086062 -0.000114389 2 6 0.000269270 -0.000036295 0.000264000 3 6 0.000192200 -0.000537525 -0.000401486 4 6 -0.000296610 -0.000009413 0.000090323 5 6 -0.000490116 0.000089633 0.000112738 6 6 0.000511516 0.000299442 0.000197919 7 1 -0.000177837 -0.000001393 -0.000105635 8 6 0.000394421 -0.000319184 -0.000982620 9 8 0.000041634 0.000050236 -0.000000428 10 1 0.000249865 0.000005424 -0.000157901 11 8 -0.000464948 -0.000154990 0.000483120 12 7 -0.000252728 0.001151294 0.001438690 13 8 0.000763071 0.000021280 -0.000845669 14 8 -0.000977784 -0.000636242 -0.000208336 15 1 0.000076733 0.000038748 0.000230993 16 1 0.000057434 0.000101229 0.000053411 17 1 0.000038936 -0.000148307 -0.000054731 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438690 RMS 0.000431572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001631339 RMS 0.000464329 Search for a local minimum. Step number 12 out of a maximum of 86 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 9 10 11 12 DE= -3.62D-04 DEPred=-3.95D-04 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 1.5000D-01 4.4365D-01 Trust test= 9.17D-01 RLast= 1.48D-01 DXMaxT set to 1.50D-01 ITU= 1 -1 1 1 0 -1 -1 0 -1 0 1 0 Eigenvalues --- 0.00245 0.00815 0.01487 0.01610 0.02090 Eigenvalues --- 0.02123 0.02167 0.02209 0.02219 0.02223 Eigenvalues --- 0.02334 0.02889 0.06648 0.11504 0.15816 Eigenvalues --- 0.15902 0.16000 0.16006 0.16051 0.21902 Eigenvalues --- 0.21995 0.23421 0.24493 0.24933 0.25040 Eigenvalues --- 0.25131 0.29289 0.30817 0.34607 0.34782 Eigenvalues --- 0.35291 0.35305 0.35717 0.36196 0.41448 Eigenvalues --- 0.43880 0.45868 0.46618 0.46938 0.47433 Eigenvalues --- 0.51888 0.55011 0.83898 0.87866 0.94934 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-3.11156250D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.72789 0.08985 0.18226 Iteration 1 RMS(Cart)= 0.01042929 RMS(Int)= 0.00009693 Iteration 2 RMS(Cart)= 0.00010428 RMS(Int)= 0.00002127 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63668 0.00001 0.00001 -0.00009 -0.00008 2.63660 R2 2.63625 -0.00012 0.00002 -0.00033 -0.00030 2.63595 R3 2.05198 -0.00001 -0.00001 0.00001 -0.00001 2.05197 R4 2.63547 -0.00049 0.00009 -0.00091 -0.00081 2.63466 R5 2.05177 -0.00003 0.00001 -0.00005 -0.00004 2.05173 R6 2.63036 -0.00045 -0.00052 0.00009 -0.00043 2.62992 R7 2.04721 0.00023 0.00026 0.00007 0.00034 2.04755 R8 2.64816 0.00061 -0.00014 0.00117 0.00104 2.64920 R9 2.78472 -0.00014 0.00018 0.00033 0.00051 2.78523 R10 2.64256 -0.00031 0.00018 -0.00020 -0.00002 2.64254 R11 2.83254 0.00056 -0.00101 0.00247 0.00146 2.83400 R12 2.05013 0.00011 -0.00003 0.00012 0.00009 2.05023 R13 2.55037 0.00011 -0.00084 0.00030 -0.00054 2.54983 R14 2.28728 -0.00053 0.00040 -0.00042 -0.00002 2.28727 R15 1.84383 0.00029 -0.00009 0.00051 0.00042 1.84425 R16 2.32136 0.00087 -0.00051 0.00079 0.00028 2.32164 R17 2.32296 0.00003 -0.00011 0.00027 0.00017 2.32313 A1 2.09654 0.00002 -0.00013 -0.00009 -0.00021 2.09633 A2 2.09694 0.00005 0.00004 0.00049 0.00053 2.09747 A3 2.08970 -0.00007 0.00008 -0.00040 -0.00032 2.08938 A4 2.09393 -0.00007 -0.00005 -0.00059 -0.00064 2.09328 A5 2.10097 0.00011 0.00015 0.00062 0.00077 2.10174 A6 2.08822 -0.00004 -0.00011 -0.00003 -0.00014 2.08808 A7 2.08060 0.00017 -0.00006 0.00114 0.00109 2.08169 A8 2.12403 -0.00002 -0.00004 -0.00017 -0.00021 2.12382 A9 2.07842 -0.00015 0.00006 -0.00098 -0.00092 2.07750 A10 2.12700 0.00005 0.00032 -0.00051 -0.00019 2.12681 A11 2.04582 -0.00142 -0.00275 -0.00138 -0.00413 2.04169 A12 2.10742 0.00139 0.00228 0.00233 0.00462 2.11204 A13 2.05840 -0.00032 -0.00040 -0.00098 -0.00136 2.05704 A14 2.17800 0.00134 0.00244 0.00321 0.00566 2.18366 A15 2.04603 -0.00101 -0.00227 -0.00205 -0.00431 2.04172 A16 2.10946 0.00015 0.00014 0.00105 0.00118 2.11064 A17 2.11021 -0.00025 0.00075 -0.00192 -0.00116 2.10905 A18 2.06349 0.00011 -0.00092 0.00087 -0.00005 2.06344 A19 1.95700 0.00082 0.00182 0.00163 0.00355 1.96055 A20 2.16339 -0.00090 -0.00108 -0.00226 -0.00324 2.16014 A21 2.15910 0.00009 -0.00077 0.00037 -0.00030 2.15879 A22 1.85877 0.00007 0.00084 -0.00120 -0.00036 1.85840 A23 2.04461 0.00060 0.00063 0.00133 0.00197 2.04658 A24 2.05287 -0.00163 -0.00146 -0.00264 -0.00409 2.04878 A25 2.18444 0.00107 0.00095 0.00152 0.00248 2.18691 D1 0.01532 -0.00002 0.00217 -0.00224 -0.00006 0.01525 D2 -3.13878 -0.00003 0.00146 -0.00238 -0.00091 -3.13969 D3 -3.12745 -0.00006 0.00028 -0.00243 -0.00215 -3.12960 D4 0.00164 -0.00008 -0.00042 -0.00257 -0.00300 -0.00136 D5 -0.00262 0.00004 -0.00096 0.00205 0.00110 -0.00152 D6 3.13065 -0.00001 -0.00350 0.00171 -0.00180 3.12885 D7 3.14014 0.00009 0.00093 0.00224 0.00317 -3.13987 D8 -0.00978 0.00004 -0.00162 0.00190 0.00028 -0.00950 D9 -0.00365 0.00005 0.00012 0.00139 0.00151 -0.00214 D10 3.12039 0.00000 -0.00193 0.00074 -0.00121 3.11919 D11 -3.13283 0.00006 0.00082 0.00152 0.00234 -3.13049 D12 -0.00879 0.00001 -0.00124 0.00087 -0.00037 -0.00916 D13 -0.02114 -0.00011 -0.00373 -0.00034 -0.00407 -0.02521 D14 3.03870 0.00011 -0.00545 0.00587 0.00040 3.03910 D15 3.13754 -0.00006 -0.00173 0.00029 -0.00143 3.13611 D16 -0.08581 0.00015 -0.00345 0.00650 0.00304 -0.08277 D17 0.03323 0.00013 0.00487 0.00011 0.00497 0.03821 D18 -3.06527 0.00009 0.01015 -0.00492 0.00521 -3.06005 D19 -3.02376 0.00003 0.00690 -0.00614 0.00074 -3.02302 D20 0.16093 0.00000 0.01218 -0.01117 0.00098 0.16191 D21 -2.48297 -0.00077 0.00574 -0.03508 -0.02934 -2.51231 D22 0.60741 0.00014 0.00929 -0.03081 -0.02152 0.58589 D23 0.57783 -0.00062 0.00394 -0.02908 -0.02515 0.55269 D24 -2.61497 0.00029 0.00749 -0.02481 -0.01732 -2.63229 D25 -0.02108 -0.00009 -0.00247 -0.00098 -0.00346 -0.02454 D26 3.12862 -0.00004 -0.00001 -0.00063 -0.00063 3.12799 D27 3.08071 0.00000 -0.00719 0.00379 -0.00343 3.07728 D28 -0.05277 0.00006 -0.00473 0.00414 -0.00061 -0.05338 D29 0.80051 -0.00005 -0.02623 0.02246 -0.00376 0.79675 D30 -2.43062 0.00000 -0.02303 0.01930 -0.00373 -2.43435 D31 -2.29827 -0.00010 -0.02103 0.01744 -0.00359 -2.30185 D32 0.75379 -0.00005 -0.01784 0.01428 -0.00356 0.75023 D33 -3.11754 0.00000 -0.00215 -0.00072 -0.00287 -3.12041 D34 0.11333 0.00001 -0.00531 0.00259 -0.00272 0.11061 Item Value Threshold Converged? Maximum Force 0.001631 0.000450 NO RMS Force 0.000464 0.000300 NO Maximum Displacement 0.040362 0.001800 NO RMS Displacement 0.010448 0.001200 NO Predicted change in Energy=-3.952153D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026583 -0.026779 0.000361 2 6 0 0.004974 -0.088655 1.393858 3 6 0 1.226730 -0.051362 2.064470 4 6 0 2.404126 0.045075 1.328771 5 6 0 2.400428 0.076143 -0.072777 6 6 0 1.162959 0.053953 -0.723636 7 1 0 1.152725 0.090785 -1.807895 8 6 0 3.624784 0.078510 -0.938813 9 8 0 4.534792 -0.835560 -0.542583 10 1 0 5.296459 -0.747664 -1.146391 11 8 0 3.741419 0.752979 -1.937051 12 7 0 3.655494 0.214785 2.088767 13 8 0 4.520151 0.934857 1.595587 14 8 0 3.730719 -0.336956 3.184768 15 1 0 1.283213 -0.076909 3.146211 16 1 0 -0.917776 -0.153373 1.962320 17 1 0 -0.976504 -0.044286 -0.525400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395227 0.000000 3 C 2.414941 1.394201 0.000000 4 C 2.770953 2.403757 1.391695 0.000000 5 C 2.430293 2.813605 2.441649 1.401897 0.000000 6 C 1.394883 2.417653 2.790823 2.398530 1.398370 7 H 2.162031 3.405988 3.875680 3.377391 2.137197 8 C 3.771685 4.309561 3.845418 2.575473 1.499690 9 O 4.664232 4.982662 4.284270 2.969381 2.368002 10 H 5.492676 5.906519 5.230407 3.888502 3.196608 11 O 4.308065 5.075857 4.794038 3.599316 2.394135 12 N 4.239986 3.728440 2.443424 1.473879 2.503335 13 O 4.913479 4.634122 3.469741 2.310944 2.830910 14 O 4.934975 4.141279 2.758006 2.313120 3.542870 15 H 3.407998 2.169049 1.083516 2.138788 3.410789 16 H 2.158596 1.085728 2.149359 3.387595 3.899330 17 H 1.085855 2.156113 3.400252 3.856759 3.409258 6 7 8 9 10 6 C 0.000000 7 H 1.084933 0.000000 8 C 2.471333 2.620406 0.000000 9 O 3.491887 3.727936 1.349310 0.000000 10 H 4.231683 4.279149 1.876206 0.975934 0.000000 11 O 2.934190 2.675167 1.210369 2.257751 2.301135 12 N 3.761410 4.632840 3.030801 2.966546 3.753042 13 O 4.174389 4.861656 2.821027 2.776033 3.309376 14 O 4.692742 5.635220 4.145812 3.845554 4.623760 15 H 3.873926 4.958661 4.711107 4.975492 5.914600 16 H 3.403939 4.308261 5.394923 6.039075 6.973807 17 H 2.150871 2.489308 4.621454 5.567836 6.342747 11 12 13 14 15 11 O 0.000000 12 N 4.062542 0.000000 13 O 3.622021 1.228561 0.000000 14 O 5.236517 1.229347 2.183165 0.000000 15 H 5.707105 2.613616 3.729058 2.461584 0.000000 16 H 6.142855 4.589807 5.557858 4.810051 2.500360 17 H 4.988706 5.325072 5.972480 6.000746 4.311394 16 17 16 H 0.000000 17 H 2.490803 0.000000 Stoichiometry C7H5NO4 Framework group C1[X(C7H5NO4)] Deg. of freedom 45 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 -2.389499 1.368722 -0.020938 2 6 0 -2.766575 0.025542 -0.039341 3 6 0 -1.791822 -0.971090 -0.019886 4 6 0 -0.448620 -0.608614 0.015246 5 6 0 -0.043802 0.733494 0.001723 6 6 0 -1.038712 1.716135 -0.001512 7 1 0 -0.732075 2.756830 0.001046 8 6 0 1.378397 1.204940 -0.062781 9 8 0 2.096791 0.541439 -0.992466 10 1 0 3.003884 0.898764 -0.948331 11 8 0 1.806817 2.139888 0.575436 12 7 0 0.533771 -1.696558 0.168883 13 8 0 1.532453 -1.461670 0.844771 14 8 0 0.265285 -2.778322 -0.349768 15 1 0 -2.053059 -2.022619 -0.012733 16 1 0 -3.816478 -0.250542 -0.056282 17 1 0 -3.145649 2.148019 -0.024727 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1853679 1.0608569 0.6080401 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 356 primitive gaussians, 190 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 683.4401692003 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 190 RedAO= T EigKep= 3.94D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/273448/Gau-10168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.000354 -0.000125 0.010148 Ang= -1.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -625.308042332 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0089 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000037072 0.000039595 -0.000027096 2 6 0.000074517 -0.000069610 0.000129031 3 6 -0.000161481 -0.000069612 -0.000115847 4 6 -0.000030253 -0.000045081 0.000005715 5 6 -0.000106645 0.000106493 0.000267478 6 6 0.000317876 0.000003178 -0.000018844 7 1 -0.000096452 0.000025791 -0.000056631 8 6 0.000334044 -0.000074114 -0.000380615 9 8 -0.000138751 -0.000030252 -0.000037553 10 1 0.000070248 0.000013323 -0.000021161 11 8 -0.000275386 -0.000041681 0.000211036 12 7 -0.000247351 0.000149128 -0.000022525 13 8 0.000305161 0.000045165 -0.000056514 14 8 -0.000086296 -0.000078228 0.000124146 15 1 0.000050516 0.000044450 0.000022600 16 1 0.000014622 0.000010906 0.000004896 17 1 0.000012703 -0.000029451 -0.000028114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380615 RMS 0.000134059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000514543 RMS 0.000130968 Search for a local minimum. Step number 13 out of a maximum of 86 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 9 10 11 12 13 DE= -4.72D-05 DEPred=-3.95D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 5.12D-02 DXNew= 2.5227D-01 1.5363D-01 Trust test= 1.20D+00 RLast= 5.12D-02 DXMaxT set to 1.54D-01 ITU= 1 1 -1 1 1 0 -1 -1 0 -1 0 1 0 Eigenvalues --- 0.00214 0.00779 0.01485 0.01622 0.02098 Eigenvalues --- 0.02111 0.02161 0.02209 0.02221 0.02233 Eigenvalues --- 0.02354 0.02932 0.06644 0.11289 0.15747 Eigenvalues --- 0.15866 0.16000 0.16014 0.16047 0.21537 Eigenvalues --- 0.21998 0.23169 0.24512 0.24674 0.25039 Eigenvalues --- 0.25251 0.28995 0.30756 0.33817 0.35188 Eigenvalues --- 0.35294 0.35310 0.35693 0.36337 0.41477 Eigenvalues --- 0.44026 0.45813 0.46153 0.46721 0.47535 Eigenvalues --- 0.51876 0.55377 0.85158 0.87813 0.95412 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-3.01140572D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46607 -0.33661 -0.04272 -0.08674 Iteration 1 RMS(Cart)= 0.01196230 RMS(Int)= 0.00011731 Iteration 2 RMS(Cart)= 0.00012932 RMS(Int)= 0.00000981 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63660 0.00002 -0.00004 0.00016 0.00012 2.63672 R2 2.63595 0.00002 -0.00015 0.00019 0.00004 2.63598 R3 2.05197 0.00000 0.00000 0.00001 0.00002 2.05199 R4 2.63466 -0.00014 -0.00042 -0.00008 -0.00051 2.63415 R5 2.05173 -0.00001 -0.00003 -0.00002 -0.00005 2.05168 R6 2.62992 0.00002 0.00005 0.00022 0.00027 2.63019 R7 2.04755 0.00002 0.00003 -0.00004 -0.00001 2.04754 R8 2.64920 0.00007 0.00055 -0.00063 -0.00008 2.64912 R9 2.78523 0.00001 0.00015 -0.00015 0.00000 2.78523 R10 2.64254 -0.00011 -0.00010 -0.00024 -0.00033 2.64221 R11 2.83400 0.00012 0.00116 -0.00042 0.00074 2.83474 R12 2.05023 0.00006 0.00006 0.00015 0.00021 2.05044 R13 2.54983 -0.00005 0.00015 -0.00026 -0.00011 2.54971 R14 2.28727 -0.00022 -0.00020 -0.00024 -0.00044 2.28683 R15 1.84425 0.00007 0.00024 -0.00001 0.00023 1.84448 R16 2.32164 0.00026 0.00037 0.00004 0.00041 2.32206 R17 2.32313 0.00014 0.00013 0.00008 0.00021 2.32334 A1 2.09633 0.00000 -0.00004 0.00001 -0.00003 2.09630 A2 2.09747 0.00003 0.00023 0.00015 0.00038 2.09785 A3 2.08938 -0.00003 -0.00019 -0.00016 -0.00035 2.08903 A4 2.09328 -0.00005 -0.00027 -0.00013 -0.00040 2.09288 A5 2.10174 0.00003 0.00029 0.00002 0.00031 2.10205 A6 2.08808 0.00001 -0.00001 0.00009 0.00007 2.08816 A7 2.08169 0.00008 0.00053 0.00007 0.00060 2.08229 A8 2.12382 0.00001 -0.00008 0.00030 0.00022 2.12404 A9 2.07750 -0.00009 -0.00046 -0.00036 -0.00081 2.07669 A10 2.12681 -0.00005 -0.00024 -0.00013 -0.00037 2.12644 A11 2.04169 -0.00023 -0.00062 0.00055 -0.00007 2.04162 A12 2.11204 0.00028 0.00106 -0.00059 0.00047 2.11251 A13 2.05704 -0.00003 -0.00044 0.00039 -0.00006 2.05698 A14 2.18366 0.00051 0.00148 0.00066 0.00213 2.18579 A15 2.04172 -0.00049 -0.00093 -0.00108 -0.00201 2.03971 A16 2.11064 0.00004 0.00049 -0.00022 0.00026 2.11090 A17 2.10905 -0.00012 -0.00090 -0.00036 -0.00126 2.10779 A18 2.06344 0.00008 0.00041 0.00058 0.00099 2.06444 A19 1.96055 0.00018 0.00079 -0.00049 0.00025 1.96080 A20 2.16014 -0.00040 -0.00100 -0.00095 -0.00200 2.15814 A21 2.15879 0.00021 0.00022 0.00137 0.00154 2.16033 A22 1.85840 0.00002 -0.00057 0.00044 -0.00013 1.85827 A23 2.04658 0.00027 0.00062 0.00072 0.00132 2.04791 A24 2.04878 -0.00025 -0.00121 0.00057 -0.00066 2.04812 A25 2.18691 -0.00003 0.00070 -0.00126 -0.00057 2.18635 D1 0.01525 0.00001 -0.00106 0.00122 0.00016 0.01541 D2 -3.13969 -0.00001 -0.00112 -0.00019 -0.00131 -3.14100 D3 -3.12960 0.00000 -0.00114 0.00116 0.00003 -3.12957 D4 -0.00136 -0.00002 -0.00119 -0.00025 -0.00144 -0.00280 D5 -0.00152 0.00002 0.00097 0.00052 0.00149 -0.00004 D6 3.12885 0.00001 0.00083 0.00046 0.00129 3.13014 D7 -3.13987 0.00002 0.00104 0.00058 0.00162 -3.13826 D8 -0.00950 0.00002 0.00090 0.00052 0.00142 -0.00808 D9 -0.00214 -0.00002 0.00065 -0.00239 -0.00174 -0.00388 D10 3.11919 -0.00002 0.00036 -0.00206 -0.00170 3.11749 D11 -3.13049 0.00000 0.00070 -0.00099 -0.00029 -3.13077 D12 -0.00916 0.00000 0.00041 -0.00066 -0.00024 -0.00940 D13 -0.02521 0.00001 -0.00012 0.00188 0.00176 -0.02345 D14 3.03910 0.00003 0.00278 -0.00056 0.00221 3.04131 D15 3.13611 0.00001 0.00015 0.00155 0.00170 3.13781 D16 -0.08277 0.00003 0.00306 -0.00090 0.00216 -0.08061 D17 0.03821 0.00001 0.00000 -0.00016 -0.00016 0.03805 D18 -3.06005 0.00002 -0.00240 0.00077 -0.00163 -3.06168 D19 -3.02302 0.00001 -0.00294 0.00233 -0.00061 -3.02363 D20 0.16191 0.00002 -0.00534 0.00326 -0.00208 0.15982 D21 -2.51231 -0.00012 -0.01641 -0.00986 -0.02627 -2.53858 D22 0.58589 -0.00003 -0.01445 -0.00941 -0.02385 0.56204 D23 0.55269 -0.00011 -0.01359 -0.01226 -0.02585 0.52683 D24 -2.63229 -0.00002 -0.01164 -0.01180 -0.02344 -2.65573 D25 -0.02454 -0.00003 -0.00043 -0.00105 -0.00148 -0.02602 D26 3.12799 -0.00002 -0.00029 -0.00098 -0.00127 3.12671 D27 3.07728 -0.00001 0.00182 -0.00186 -0.00003 3.07725 D28 -0.05338 0.00000 0.00197 -0.00179 0.00018 -0.05320 D29 0.79675 0.00007 0.01073 0.01107 0.02179 0.81854 D30 -2.43435 0.00001 0.00922 0.01021 0.01944 -2.41492 D31 -2.30185 0.00006 0.00834 0.01195 0.02028 -2.28157 D32 0.75023 0.00000 0.00683 0.01110 0.01793 0.76816 D33 -3.12041 -0.00002 -0.00031 0.00061 0.00029 -3.12012 D34 0.11061 0.00007 0.00126 0.00160 0.00286 0.11347 Item Value Threshold Converged? Maximum Force 0.000515 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.044920 0.001800 NO RMS Displacement 0.011972 0.001200 NO Predicted change in Energy=-7.573561D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024551 -0.030450 -0.000156 2 6 0 0.005195 -0.091848 1.393465 3 6 0 1.225912 -0.050803 2.065190 4 6 0 2.404461 0.046735 1.331213 5 6 0 2.402384 0.077329 -0.070307 6 6 0 1.165829 0.053332 -0.722463 7 1 0 1.155639 0.090966 -1.806807 8 6 0 3.626255 0.082867 -0.937687 9 8 0 4.527787 -0.846702 -0.558718 10 1 0 5.289776 -0.755241 -1.161787 11 8 0 3.745439 0.772559 -1.924880 12 7 0 3.654470 0.217482 2.093211 13 8 0 4.531536 0.915293 1.589509 14 8 0 3.717980 -0.313185 3.200429 15 1 0 1.281517 -0.074284 3.147020 16 1 0 -0.918039 -0.157707 1.960963 17 1 0 -0.973477 -0.050803 -0.527628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395290 0.000000 3 C 2.414482 1.393933 0.000000 4 C 2.771029 2.404072 1.391838 0.000000 5 C 2.430339 2.813852 2.441485 1.401856 0.000000 6 C 1.394902 2.417705 2.790244 2.398299 1.398195 7 H 2.161384 3.405684 3.875229 3.377675 2.137754 8 C 3.770967 4.310090 3.846659 2.577207 1.500080 9 O 4.658544 4.983438 4.291937 2.979695 2.368484 10 H 5.487875 5.907300 5.236851 3.896570 3.197114 11 O 4.308388 5.074252 4.790261 3.595440 2.393028 12 N 4.240147 3.728611 2.443493 1.473878 2.503631 13 O 4.917255 4.641178 3.476603 2.312046 2.826741 14 O 4.932567 4.135079 2.751002 2.312756 3.546971 15 H 3.407705 2.168931 1.083513 2.138412 3.410355 16 H 2.158820 1.085704 2.149143 3.387830 3.899552 17 H 1.085864 2.156404 3.400002 3.856847 3.409105 6 7 8 9 10 6 C 0.000000 7 H 1.085045 0.000000 8 C 2.469998 2.619042 0.000000 9 O 3.484197 3.715956 1.349250 0.000000 10 H 4.225368 4.268864 1.876152 0.976056 0.000000 11 O 2.935554 2.680592 1.210136 2.258423 2.302490 12 N 3.761422 4.633606 3.034017 2.987958 3.770335 13 O 4.173269 4.859132 2.810549 2.778402 3.306848 14 O 4.694346 5.639268 4.158037 3.882217 4.657777 15 H 3.873315 4.958181 4.712465 4.986721 5.924159 16 H 3.404088 4.307908 5.395429 6.039911 6.974638 17 H 2.150682 2.487877 4.619908 5.558626 6.334566 11 12 13 14 15 11 O 0.000000 12 N 4.057270 0.000000 13 O 3.604061 1.228780 0.000000 14 O 5.239121 1.229460 2.183139 0.000000 15 H 5.701950 2.612767 3.737343 2.448730 0.000000 16 H 6.141107 4.589782 5.566613 4.801366 2.500348 17 H 4.989830 5.325286 5.976687 5.998084 4.311448 16 17 16 H 0.000000 17 H 2.491503 0.000000 Stoichiometry C7H5NO4 Framework group C1[X(C7H5NO4)] Deg. of freedom 45 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 -2.368711 1.401637 -0.021810 2 6 0 -2.765554 0.064113 -0.041286 3 6 0 -1.805432 -0.946222 -0.020343 4 6 0 -0.456831 -0.603843 0.015220 5 6 0 -0.032518 0.732197 0.002758 6 6 0 -1.012951 1.729039 -0.000025 7 1 0 -0.692260 2.765601 0.004569 8 6 0 1.395905 1.186081 -0.059198 9 8 0 2.101028 0.533077 -1.006226 10 1 0 3.013107 0.877388 -0.958816 11 8 0 1.837111 2.103249 0.595455 12 7 0 0.509134 -1.706580 0.167530 13 8 0 1.525566 -1.480301 0.819883 14 8 0 0.211994 -2.790592 -0.330665 15 1 0 -2.081543 -1.993934 -0.012391 16 1 0 -3.819301 -0.196775 -0.058837 17 1 0 -3.112978 2.192297 -0.026712 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1845789 1.0603877 0.6076132 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 356 primitive gaussians, 190 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 683.3260402086 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 190 RedAO= T EigKep= 3.93D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/273448/Gau-10168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.000903 -0.000624 0.006909 Ang= -0.80 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -625.308049247 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0089 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000021111 0.000003935 0.000030765 2 6 0.000005184 0.000012056 0.000022803 3 6 -0.000086835 -0.000026853 0.000031312 4 6 -0.000037246 0.000056239 -0.000023147 5 6 0.000047745 0.000044120 0.000212426 6 6 -0.000001213 -0.000050371 -0.000109755 7 1 -0.000010414 0.000007830 0.000022286 8 6 0.000065089 -0.000095727 -0.000042177 9 8 -0.000038268 0.000142102 -0.000061592 10 1 -0.000001061 -0.000029271 0.000009577 11 8 0.000056888 -0.000010638 -0.000003864 12 7 -0.000140497 -0.000060220 -0.000212012 13 8 0.000067740 -0.000002649 0.000021162 14 8 0.000082004 -0.000002179 0.000116879 15 1 0.000018056 0.000023375 -0.000013904 16 1 0.000000448 -0.000022867 -0.000005275 17 1 -0.000006508 0.000011117 0.000004517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212426 RMS 0.000065906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140021 RMS 0.000042456 Search for a local minimum. Step number 14 out of a maximum of 86 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 10 11 12 13 14 DE= -6.92D-06 DEPred=-7.57D-06 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 6.43D-02 DXNew= 2.5837D-01 1.9302D-01 Trust test= 9.13D-01 RLast= 6.43D-02 DXMaxT set to 1.93D-01 ITU= 1 1 1 -1 1 1 0 -1 -1 0 -1 0 1 0 Eigenvalues --- 0.00195 0.00770 0.01494 0.01600 0.02092 Eigenvalues --- 0.02105 0.02155 0.02206 0.02221 0.02242 Eigenvalues --- 0.02347 0.02867 0.06660 0.11327 0.15764 Eigenvalues --- 0.15863 0.16001 0.16022 0.16048 0.21618 Eigenvalues --- 0.22010 0.23079 0.24550 0.24630 0.25080 Eigenvalues --- 0.25492 0.29824 0.31244 0.33730 0.35256 Eigenvalues --- 0.35297 0.35325 0.35724 0.36589 0.41473 Eigenvalues --- 0.44002 0.45940 0.46397 0.46910 0.47545 Eigenvalues --- 0.51888 0.56001 0.84837 0.87988 0.95477 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.55221991D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97909 0.07881 -0.02820 -0.00685 -0.02285 Iteration 1 RMS(Cart)= 0.00141413 RMS(Int)= 0.00000253 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63672 0.00001 -0.00001 0.00005 0.00003 2.63675 R2 2.63598 0.00006 -0.00002 0.00014 0.00012 2.63610 R3 2.05199 0.00000 0.00000 0.00001 0.00001 2.05200 R4 2.63415 -0.00002 -0.00005 -0.00004 -0.00009 2.63406 R5 2.05168 0.00000 0.00000 -0.00001 -0.00001 2.05167 R6 2.63019 0.00005 0.00003 0.00009 0.00012 2.63032 R7 2.04754 -0.00001 -0.00001 -0.00002 -0.00004 2.04751 R8 2.64912 -0.00008 0.00009 -0.00024 -0.00015 2.64897 R9 2.78523 -0.00004 0.00002 -0.00014 -0.00012 2.78510 R10 2.64221 0.00007 -0.00001 0.00014 0.00013 2.64234 R11 2.83474 0.00012 0.00020 0.00031 0.00052 2.83526 R12 2.05044 -0.00002 0.00000 -0.00005 -0.00005 2.05039 R13 2.54971 -0.00012 0.00007 -0.00027 -0.00020 2.54951 R14 2.28683 0.00000 -0.00004 0.00001 -0.00003 2.28680 R15 1.84448 -0.00001 0.00003 -0.00003 0.00000 1.84448 R16 2.32206 0.00004 0.00007 0.00001 0.00008 2.32214 R17 2.32334 0.00011 0.00002 0.00013 0.00015 2.32349 A1 2.09630 0.00002 0.00000 0.00009 0.00009 2.09639 A2 2.09785 -0.00001 0.00002 -0.00007 -0.00005 2.09780 A3 2.08903 0.00000 -0.00002 -0.00002 -0.00004 2.08899 A4 2.09288 -0.00001 -0.00002 -0.00006 -0.00008 2.09280 A5 2.10205 0.00000 0.00002 0.00000 0.00002 2.10208 A6 2.08816 0.00001 0.00000 0.00006 0.00006 2.08822 A7 2.08229 -0.00001 0.00006 -0.00008 -0.00001 2.08227 A8 2.12404 0.00003 -0.00002 0.00019 0.00017 2.12421 A9 2.07669 -0.00001 -0.00005 -0.00011 -0.00016 2.07653 A10 2.12644 0.00005 -0.00005 0.00021 0.00016 2.12660 A11 2.04162 0.00009 0.00007 0.00022 0.00029 2.04192 A12 2.11251 -0.00014 0.00001 -0.00038 -0.00037 2.11214 A13 2.05698 -0.00002 -0.00003 -0.00008 -0.00011 2.05686 A14 2.18579 0.00001 0.00003 0.00026 0.00028 2.18608 A15 2.03971 0.00000 0.00003 -0.00022 -0.00019 2.03952 A16 2.11090 -0.00003 0.00005 -0.00009 -0.00004 2.11087 A17 2.10779 0.00000 -0.00013 0.00000 -0.00013 2.10766 A18 2.06444 0.00002 0.00008 0.00009 0.00017 2.06461 A19 1.96080 0.00001 0.00002 0.00008 0.00009 1.96089 A20 2.15814 0.00006 -0.00002 0.00010 0.00007 2.15821 A21 2.16033 -0.00007 0.00003 -0.00018 -0.00016 2.16018 A22 1.85827 0.00005 -0.00012 0.00039 0.00027 1.85854 A23 2.04791 0.00002 0.00003 0.00019 0.00022 2.04812 A24 2.04812 0.00009 -0.00005 0.00030 0.00025 2.04837 A25 2.18635 -0.00011 0.00003 -0.00049 -0.00046 2.18589 D1 0.01541 0.00000 -0.00027 0.00042 0.00015 0.01556 D2 -3.14100 0.00001 -0.00020 0.00063 0.00043 -3.14057 D3 -3.12957 0.00000 -0.00016 0.00023 0.00007 -3.12950 D4 -0.00280 0.00001 -0.00009 0.00044 0.00035 -0.00245 D5 -0.00004 -0.00001 0.00014 -0.00037 -0.00022 -0.00026 D6 3.13014 0.00001 0.00029 -0.00014 0.00015 3.13029 D7 -3.13826 -0.00001 0.00004 -0.00018 -0.00014 -3.13840 D8 -0.00808 0.00000 0.00018 0.00005 0.00023 -0.00785 D9 -0.00388 0.00000 0.00011 -0.00023 -0.00012 -0.00400 D10 3.11749 0.00000 0.00020 -0.00032 -0.00012 3.11737 D11 -3.13077 -0.00001 0.00004 -0.00044 -0.00040 -3.13117 D12 -0.00940 -0.00001 0.00013 -0.00053 -0.00040 -0.00980 D13 -0.02345 0.00001 0.00018 -0.00001 0.00016 -0.02329 D14 3.04131 0.00002 0.00064 0.00072 0.00136 3.04267 D15 3.13781 0.00001 0.00009 0.00007 0.00016 3.13797 D16 -0.08061 0.00002 0.00055 0.00080 0.00135 -0.07926 D17 0.03805 -0.00001 -0.00030 0.00007 -0.00023 0.03782 D18 -3.06168 0.00000 -0.00087 0.00111 0.00024 -3.06145 D19 -3.02363 -0.00004 -0.00078 -0.00072 -0.00150 -3.02513 D20 0.15982 -0.00003 -0.00136 0.00032 -0.00104 0.15879 D21 -2.53858 -0.00003 -0.00176 -0.00219 -0.00395 -2.54253 D22 0.56204 -0.00003 -0.00165 -0.00222 -0.00387 0.55817 D23 0.52683 -0.00001 -0.00130 -0.00144 -0.00274 0.52410 D24 -2.65573 0.00000 -0.00119 -0.00146 -0.00266 -2.65839 D25 -0.02602 0.00001 0.00013 0.00013 0.00026 -0.02576 D26 3.12671 0.00000 0.00000 -0.00009 -0.00010 3.12661 D27 3.07725 0.00000 0.00066 -0.00082 -0.00016 3.07709 D28 -0.05320 -0.00001 0.00052 -0.00104 -0.00051 -0.05372 D29 0.81854 -0.00003 0.00230 -0.00047 0.00183 0.82036 D30 -2.41492 0.00000 0.00229 -0.00054 0.00175 -2.41316 D31 -2.28157 -0.00002 0.00173 0.00056 0.00229 -2.27928 D32 0.76816 0.00001 0.00172 0.00049 0.00222 0.77038 D33 -3.12012 0.00001 0.00024 -0.00060 -0.00036 -3.12048 D34 0.11347 -0.00003 0.00025 -0.00055 -0.00030 0.11317 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.006557 0.001800 NO RMS Displacement 0.001414 0.001200 NO Predicted change in Energy=-3.888029D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024492 -0.030942 -0.000130 2 6 0 0.004987 -0.092139 1.393524 3 6 0 1.225551 -0.050360 2.065380 4 6 0 2.404199 0.047553 1.331489 5 6 0 2.402490 0.078009 -0.069956 6 6 0 1.165996 0.053191 -0.722342 7 1 0 1.155771 0.090796 -1.806663 8 6 0 3.626568 0.083647 -0.937517 9 8 0 4.527262 -0.847164 -0.559986 10 1 0 5.289264 -0.755910 -1.163072 11 8 0 3.746396 0.774515 -1.923789 12 7 0 3.654400 0.217301 2.093270 13 8 0 4.533352 0.911823 1.588205 14 8 0 3.716797 -0.310768 3.201880 15 1 0 1.281203 -0.073541 3.147195 16 1 0 -0.918306 -0.158668 1.960839 17 1 0 -0.973327 -0.051801 -0.527758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395308 0.000000 3 C 2.414398 1.393884 0.000000 4 C 2.770904 2.404076 1.391904 0.000000 5 C 2.430429 2.814026 2.441583 1.401777 0.000000 6 C 1.394966 2.417840 2.790281 2.398208 1.398264 7 H 2.161343 3.405725 3.875244 3.377638 2.137901 8 C 3.771215 4.310510 3.847107 2.577571 1.500353 9 O 4.658124 4.983697 4.292871 2.980870 2.368698 10 H 5.487624 5.907653 5.237793 3.897690 3.197466 11 O 4.309156 5.074820 4.790465 3.595386 2.393304 12 N 4.240070 3.728755 2.443712 1.473813 2.503244 13 O 4.917881 4.642406 3.477793 2.312176 2.825831 14 O 4.932385 4.134670 2.750592 2.312936 3.547319 15 H 3.407684 2.168972 1.083493 2.138358 3.410325 16 H 2.158846 1.085699 2.149135 3.387868 3.899722 17 H 1.085870 2.156397 3.399916 3.856728 3.409189 6 7 8 9 10 6 C 0.000000 7 H 1.085021 0.000000 8 C 2.470150 2.619217 0.000000 9 O 3.483548 3.714959 1.349143 0.000000 10 H 4.224953 4.268124 1.876244 0.976058 0.000000 11 O 2.936367 2.681889 1.210120 2.258219 2.302462 12 N 3.761218 4.633425 3.033860 2.989103 3.771430 13 O 4.173125 4.858731 2.808453 2.776472 3.304885 14 O 4.694527 5.639647 4.159125 3.885385 4.660860 15 H 3.873326 4.958170 4.712782 4.987843 5.925250 16 H 3.404212 4.307911 5.395837 6.040099 6.974916 17 H 2.150718 2.487768 4.620095 5.557888 6.333991 11 12 13 14 15 11 O 0.000000 12 N 4.056564 0.000000 13 O 3.601702 1.228824 0.000000 14 O 5.239390 1.229540 2.182989 0.000000 15 H 5.701865 2.612931 3.738698 2.447731 0.000000 16 H 6.141711 4.590047 5.568248 4.800781 2.500506 17 H 4.990740 5.325228 5.977406 5.997877 4.311457 16 17 16 H 0.000000 17 H 2.491498 0.000000 Stoichiometry C7H5NO4 Framework group C1[X(C7H5NO4)] Deg. of freedom 45 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 -2.367044 1.404526 -0.022254 2 6 0 -2.765757 0.067536 -0.041488 3 6 0 -1.807008 -0.944020 -0.019874 4 6 0 -0.457908 -0.603371 0.015961 5 6 0 -0.031664 0.731970 0.003319 6 6 0 -1.010801 1.730178 -0.000221 7 1 0 -0.688901 2.766339 0.004321 8 6 0 1.397556 1.184242 -0.058658 9 8 0 2.101410 0.531989 -1.006994 10 1 0 3.013916 0.875207 -0.959860 11 8 0 1.840299 2.099826 0.597144 12 7 0 0.506945 -1.707144 0.167189 13 8 0 1.525772 -1.481430 0.816075 14 8 0 0.207086 -2.791735 -0.328306 15 1 0 -2.084319 -1.991392 -0.011602 16 1 0 -3.819846 -0.191902 -0.059632 17 1 0 -3.110245 2.196194 -0.027613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1848360 1.0601796 0.6075142 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 356 primitive gaussians, 190 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 683.3200386880 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 190 RedAO= T EigKep= 3.93D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/273448/Gau-10168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000053 -0.000087 0.000619 Ang= -0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -625.308049480 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0089 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000013196 -0.000006947 -0.000001308 2 6 0.000009981 0.000012821 0.000003734 3 6 -0.000022019 -0.000002573 0.000017243 4 6 0.000005861 -0.000006473 0.000011285 5 6 0.000044556 -0.000013089 0.000054362 6 6 -0.000021899 0.000005317 -0.000035907 7 1 -0.000000079 0.000001659 0.000005556 8 6 0.000044620 -0.000059028 -0.000003131 9 8 -0.000040472 0.000033469 -0.000021640 10 1 -0.000021124 -0.000003294 0.000004954 11 8 -0.000001504 0.000018723 -0.000010895 12 7 -0.000021081 0.000019896 -0.000062536 13 8 -0.000006054 0.000008441 0.000009030 14 8 0.000010210 -0.000016678 0.000034250 15 1 0.000009848 0.000007354 -0.000004118 16 1 -0.000001280 -0.000005114 -0.000003821 17 1 -0.000002759 0.000005517 0.000002942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062536 RMS 0.000022076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067238 RMS 0.000014100 Search for a local minimum. Step number 15 out of a maximum of 86 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 10 11 12 13 14 15 DE= -2.33D-07 DEPred=-3.89D-07 R= 5.99D-01 Trust test= 5.99D-01 RLast= 8.46D-03 DXMaxT set to 1.93D-01 ITU= 0 1 1 1 -1 1 1 0 -1 -1 0 -1 0 1 0 Eigenvalues --- 0.00178 0.00797 0.01521 0.01662 0.02076 Eigenvalues --- 0.02108 0.02153 0.02204 0.02217 0.02227 Eigenvalues --- 0.02354 0.03331 0.06753 0.11334 0.15679 Eigenvalues --- 0.15903 0.15963 0.16001 0.16169 0.21416 Eigenvalues --- 0.21990 0.22442 0.24299 0.24638 0.24928 Eigenvalues --- 0.25967 0.30410 0.31039 0.33536 0.35288 Eigenvalues --- 0.35301 0.35478 0.35716 0.36780 0.41333 Eigenvalues --- 0.43958 0.46030 0.46394 0.47012 0.47641 Eigenvalues --- 0.51932 0.54574 0.84303 0.87809 0.95499 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.90500359D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94485 0.10454 -0.07677 0.02506 0.00232 Iteration 1 RMS(Cart)= 0.00047083 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63675 0.00000 0.00000 0.00001 0.00002 2.63677 R2 2.63610 -0.00001 0.00000 0.00000 0.00000 2.63610 R3 2.05200 0.00000 0.00000 0.00000 0.00000 2.05200 R4 2.63406 0.00000 0.00000 -0.00002 -0.00002 2.63404 R5 2.05167 0.00000 0.00000 0.00000 0.00000 2.05167 R6 2.63032 0.00001 0.00002 0.00001 0.00002 2.63034 R7 2.04751 0.00000 -0.00001 0.00000 -0.00001 2.04749 R8 2.64897 0.00000 -0.00002 -0.00001 -0.00003 2.64895 R9 2.78510 -0.00002 0.00000 -0.00011 -0.00011 2.78499 R10 2.64234 0.00002 -0.00002 0.00007 0.00005 2.64238 R11 2.83526 0.00000 -0.00003 0.00009 0.00006 2.83532 R12 2.05039 -0.00001 0.00001 -0.00003 -0.00002 2.05038 R13 2.54951 -0.00007 0.00002 -0.00014 -0.00012 2.54939 R14 2.28680 0.00002 -0.00002 0.00002 0.00000 2.28680 R15 1.84448 -0.00002 0.00000 -0.00003 -0.00003 1.84445 R16 2.32214 0.00000 0.00001 0.00000 0.00001 2.32215 R17 2.32349 0.00004 0.00000 0.00005 0.00005 2.32354 A1 2.09639 0.00001 0.00000 0.00004 0.00004 2.09644 A2 2.09780 -0.00001 0.00001 -0.00004 -0.00004 2.09776 A3 2.08899 0.00000 -0.00001 0.00000 -0.00001 2.08898 A4 2.09280 0.00001 0.00000 0.00002 0.00002 2.09282 A5 2.10208 -0.00001 -0.00001 -0.00004 -0.00005 2.10203 A6 2.08822 0.00000 0.00000 0.00002 0.00003 2.08825 A7 2.08227 -0.00001 0.00000 -0.00006 -0.00006 2.08221 A8 2.12421 0.00001 0.00000 0.00009 0.00010 2.12430 A9 2.07653 0.00000 -0.00001 -0.00003 -0.00004 2.07649 A10 2.12660 0.00001 -0.00002 0.00007 0.00005 2.12665 A11 2.04192 0.00000 0.00007 0.00002 0.00010 2.04201 A12 2.11214 -0.00001 -0.00006 -0.00009 -0.00016 2.11198 A13 2.05686 0.00000 0.00004 -0.00003 0.00001 2.05687 A14 2.18608 0.00004 -0.00004 0.00013 0.00009 2.18617 A15 2.03952 -0.00004 0.00001 -0.00010 -0.00009 2.03943 A16 2.11087 -0.00001 -0.00001 -0.00005 -0.00007 2.11080 A17 2.10766 0.00001 -0.00002 0.00003 0.00001 2.10767 A18 2.06461 0.00000 0.00004 0.00002 0.00005 2.06466 A19 1.96089 -0.00001 -0.00007 -0.00004 -0.00010 1.96079 A20 2.15821 0.00000 -0.00002 0.00006 0.00004 2.15825 A21 2.16018 0.00001 0.00009 -0.00003 0.00006 2.16023 A22 1.85854 -0.00001 -0.00001 -0.00003 -0.00004 1.85850 A23 2.04812 0.00000 0.00001 -0.00003 -0.00002 2.04810 A24 2.04837 0.00001 0.00006 -0.00002 0.00005 2.04841 A25 2.18589 -0.00001 -0.00007 0.00005 -0.00002 2.18586 D1 0.01556 0.00000 0.00001 0.00000 0.00001 0.01557 D2 -3.14057 0.00000 -0.00006 0.00014 0.00008 -3.14049 D3 -3.12950 0.00000 0.00006 0.00007 0.00013 -3.12937 D4 -0.00245 0.00000 -0.00001 0.00021 0.00021 -0.00224 D5 -0.00026 0.00000 0.00005 0.00005 0.00011 -0.00015 D6 3.13029 0.00000 0.00009 0.00004 0.00013 3.13042 D7 -3.13840 0.00000 0.00000 -0.00002 -0.00002 -3.13842 D8 -0.00785 0.00000 0.00004 -0.00004 0.00001 -0.00785 D9 -0.00400 0.00000 -0.00012 0.00004 -0.00008 -0.00408 D10 3.11737 -0.00001 -0.00005 -0.00014 -0.00019 3.11718 D11 -3.13117 0.00000 -0.00006 -0.00010 -0.00015 -3.13133 D12 -0.00980 -0.00001 0.00002 -0.00028 -0.00026 -0.01006 D13 -0.02329 0.00000 0.00018 -0.00014 0.00004 -0.02324 D14 3.04267 -0.00001 0.00001 -0.00011 -0.00009 3.04258 D15 3.13797 0.00000 0.00011 0.00004 0.00015 3.13811 D16 -0.07926 -0.00001 -0.00006 0.00007 0.00001 -0.07925 D17 0.03782 0.00001 -0.00012 0.00019 0.00007 0.03789 D18 -3.06145 0.00001 -0.00020 0.00007 -0.00013 -3.06158 D19 -3.02513 0.00001 0.00005 0.00015 0.00020 -3.02493 D20 0.15879 0.00001 -0.00004 0.00004 0.00000 0.15879 D21 -2.54253 0.00002 -0.00022 0.00002 -0.00020 -2.54273 D22 0.55817 0.00001 -0.00024 0.00006 -0.00018 0.55799 D23 0.52410 0.00001 -0.00038 0.00006 -0.00032 0.52377 D24 -2.65839 0.00000 -0.00040 0.00010 -0.00030 -2.65869 D25 -0.02576 -0.00001 0.00000 -0.00014 -0.00014 -0.02590 D26 3.12661 0.00000 -0.00004 -0.00013 -0.00016 3.12645 D27 3.07709 0.00000 0.00008 -0.00003 0.00004 3.07714 D28 -0.05372 0.00000 0.00004 -0.00002 0.00002 -0.05370 D29 0.82036 0.00001 0.00091 0.00025 0.00116 0.82153 D30 -2.41316 0.00001 0.00098 0.00017 0.00115 -2.41202 D31 -2.27928 0.00001 0.00083 0.00014 0.00097 -2.27832 D32 0.77038 0.00001 0.00090 0.00005 0.00095 0.77133 D33 -3.12048 -0.00001 0.00019 -0.00033 -0.00014 -3.12062 D34 0.11317 0.00000 0.00013 -0.00025 -0.00012 0.11305 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001752 0.001800 YES RMS Displacement 0.000471 0.001200 YES Predicted change in Energy=-4.144578D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3953 -DE/DX = 0.0 ! ! R2 R(1,6) 1.395 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0859 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3939 -DE/DX = 0.0 ! ! R5 R(2,16) 1.0857 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3919 -DE/DX = 0.0 ! ! R7 R(3,15) 1.0835 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4018 -DE/DX = 0.0 ! ! R9 R(4,12) 1.4738 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3983 -DE/DX = 0.0 ! ! R11 R(5,8) 1.5004 -DE/DX = 0.0 ! ! R12 R(6,7) 1.085 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3491 -DE/DX = -0.0001 ! ! R14 R(8,11) 1.2101 -DE/DX = 0.0 ! ! R15 R(9,10) 0.9761 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2288 -DE/DX = 0.0 ! ! R17 R(12,14) 1.2295 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1145 -DE/DX = 0.0 ! ! A2 A(2,1,17) 120.195 -DE/DX = 0.0 ! ! A3 A(6,1,17) 119.6902 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9086 -DE/DX = 0.0 ! ! A5 A(1,2,16) 120.44 -DE/DX = 0.0 ! ! A6 A(3,2,16) 119.6462 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3054 -DE/DX = 0.0 ! ! A8 A(2,3,15) 121.7081 -DE/DX = 0.0 ! ! A9 A(4,3,15) 118.9765 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.8453 -DE/DX = 0.0 ! ! A11 A(3,4,12) 116.9932 -DE/DX = 0.0 ! ! A12 A(5,4,12) 121.0167 -DE/DX = 0.0 ! ! A13 A(4,5,6) 117.8495 -DE/DX = 0.0 ! ! A14 A(4,5,8) 125.2529 -DE/DX = 0.0 ! ! A15 A(6,5,8) 116.856 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.9438 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.7599 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.2933 -DE/DX = 0.0 ! ! A19 A(5,8,9) 112.3505 -DE/DX = 0.0 ! ! A20 A(5,8,11) 123.6562 -DE/DX = 0.0 ! ! A21 A(9,8,11) 123.7689 -DE/DX = 0.0 ! ! A22 A(8,9,10) 106.4866 -DE/DX = 0.0 ! ! A23 A(4,12,13) 117.3488 -DE/DX = 0.0 ! ! A24 A(4,12,14) 117.3628 -DE/DX = 0.0 ! ! A25 A(13,12,14) 125.2421 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8915 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) -179.9415 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -179.3073 -DE/DX = 0.0 ! ! D4 D(17,1,2,16) -0.1403 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0148 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.3523 -DE/DX = 0.0 ! ! D7 D(17,1,6,5) -179.817 -DE/DX = 0.0 ! ! D8 D(17,1,6,7) -0.4499 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.2294 -DE/DX = 0.0 ! ! D10 D(1,2,3,15) 178.6122 -DE/DX = 0.0 ! ! D11 D(16,2,3,4) -179.4031 -DE/DX = 0.0 ! ! D12 D(16,2,3,15) -0.5615 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.3343 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) 174.3323 -DE/DX = 0.0 ! ! D15 D(15,3,4,5) 179.7922 -DE/DX = 0.0 ! ! D16 D(15,3,4,12) -4.5412 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 2.1669 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) -175.4081 -DE/DX = 0.0 ! ! D19 D(12,4,5,6) -173.3271 -DE/DX = 0.0 ! ! D20 D(12,4,5,8) 9.0979 -DE/DX = 0.0 ! ! D21 D(3,4,12,13) -145.6763 -DE/DX = 0.0 ! ! D22 D(3,4,12,14) 31.9807 -DE/DX = 0.0 ! ! D23 D(5,4,12,13) 30.0284 -DE/DX = 0.0 ! ! D24 D(5,4,12,14) -152.3145 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -1.476 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.1417 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 176.3044 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -3.0779 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) 47.0034 -DE/DX = 0.0 ! ! D30 D(4,5,8,11) -138.264 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) -130.5932 -DE/DX = 0.0 ! ! D32 D(6,5,8,11) 44.1393 -DE/DX = 0.0 ! ! D33 D(5,8,9,10) -178.7903 -DE/DX = 0.0 ! ! D34 D(11,8,9,10) 6.4841 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024492 -0.030942 -0.000130 2 6 0 0.004987 -0.092139 1.393524 3 6 0 1.225551 -0.050360 2.065380 4 6 0 2.404199 0.047553 1.331489 5 6 0 2.402490 0.078009 -0.069956 6 6 0 1.165996 0.053191 -0.722342 7 1 0 1.155771 0.090796 -1.806663 8 6 0 3.626568 0.083647 -0.937517 9 8 0 4.527262 -0.847164 -0.559986 10 1 0 5.289264 -0.755910 -1.163072 11 8 0 3.746396 0.774515 -1.923789 12 7 0 3.654400 0.217301 2.093270 13 8 0 4.533352 0.911823 1.588205 14 8 0 3.716797 -0.310768 3.201880 15 1 0 1.281203 -0.073541 3.147195 16 1 0 -0.918306 -0.158668 1.960839 17 1 0 -0.973327 -0.051801 -0.527758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395308 0.000000 3 C 2.414398 1.393884 0.000000 4 C 2.770904 2.404076 1.391904 0.000000 5 C 2.430429 2.814026 2.441583 1.401777 0.000000 6 C 1.394966 2.417840 2.790281 2.398208 1.398264 7 H 2.161343 3.405725 3.875244 3.377638 2.137901 8 C 3.771215 4.310510 3.847107 2.577571 1.500353 9 O 4.658124 4.983697 4.292871 2.980870 2.368698 10 H 5.487624 5.907653 5.237793 3.897690 3.197466 11 O 4.309156 5.074820 4.790465 3.595386 2.393304 12 N 4.240070 3.728755 2.443712 1.473813 2.503244 13 O 4.917881 4.642406 3.477793 2.312176 2.825831 14 O 4.932385 4.134670 2.750592 2.312936 3.547319 15 H 3.407684 2.168972 1.083493 2.138358 3.410325 16 H 2.158846 1.085699 2.149135 3.387868 3.899722 17 H 1.085870 2.156397 3.399916 3.856728 3.409189 6 7 8 9 10 6 C 0.000000 7 H 1.085021 0.000000 8 C 2.470150 2.619217 0.000000 9 O 3.483548 3.714959 1.349143 0.000000 10 H 4.224953 4.268124 1.876244 0.976058 0.000000 11 O 2.936367 2.681889 1.210120 2.258219 2.302462 12 N 3.761218 4.633425 3.033860 2.989103 3.771430 13 O 4.173125 4.858731 2.808453 2.776472 3.304885 14 O 4.694527 5.639647 4.159125 3.885385 4.660860 15 H 3.873326 4.958170 4.712782 4.987843 5.925250 16 H 3.404212 4.307911 5.395837 6.040099 6.974916 17 H 2.150718 2.487768 4.620095 5.557888 6.333991 11 12 13 14 15 11 O 0.000000 12 N 4.056564 0.000000 13 O 3.601702 1.228824 0.000000 14 O 5.239390 1.229540 2.182989 0.000000 15 H 5.701865 2.612931 3.738698 2.447731 0.000000 16 H 6.141711 4.590047 5.568248 4.800781 2.500506 17 H 4.990740 5.325228 5.977406 5.997877 4.311457 16 17 16 H 0.000000 17 H 2.491498 0.000000 Stoichiometry C7H5NO4 Framework group C1[X(C7H5NO4)] Deg. of freedom 45 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 -2.367044 1.404526 -0.022254 2 6 0 -2.765757 0.067536 -0.041488 3 6 0 -1.807008 -0.944020 -0.019874 4 6 0 -0.457908 -0.603371 0.015961 5 6 0 -0.031664 0.731970 0.003319 6 6 0 -1.010801 1.730178 -0.000221 7 1 0 -0.688901 2.766339 0.004321 8 6 0 1.397556 1.184242 -0.058658 9 8 0 2.101410 0.531989 -1.006994 10 1 0 3.013916 0.875207 -0.959860 11 8 0 1.840299 2.099826 0.597144 12 7 0 0.506945 -1.707144 0.167189 13 8 0 1.525772 -1.481430 0.816075 14 8 0 0.207086 -2.791735 -0.328306 15 1 0 -2.084319 -1.991392 -0.011602 16 1 0 -3.819846 -0.191902 -0.059632 17 1 0 -3.110245 2.196194 -0.027613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1848360 1.0601796 0.6075142 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20846 -19.19011 -19.18891 -19.15330 -14.57959 Alpha occ. eigenvalues -- -10.34093 -10.27058 -10.24483 -10.23209 -10.22965 Alpha occ. eigenvalues -- -10.22935 -10.22884 -1.23264 -1.11919 -1.06020 Alpha occ. eigenvalues -- -1.02957 -0.90541 -0.81902 -0.79815 -0.72011 Alpha occ. eigenvalues -- -0.67916 -0.62635 -0.60918 -0.56721 -0.54237 Alpha occ. eigenvalues -- -0.52865 -0.51964 -0.49727 -0.48980 -0.48598 Alpha occ. eigenvalues -- -0.46642 -0.44779 -0.42146 -0.40350 -0.39717 Alpha occ. eigenvalues -- -0.38743 -0.33353 -0.31427 -0.31336 -0.30889 Alpha occ. eigenvalues -- -0.30075 -0.28395 -0.27908 Alpha virt. eigenvalues -- -0.09448 -0.05181 -0.02101 0.02022 0.06467 Alpha virt. eigenvalues -- 0.07779 0.12513 0.12961 0.13526 0.16170 Alpha virt. eigenvalues -- 0.17583 0.21831 0.24878 0.26909 0.27367 Alpha virt. eigenvalues -- 0.27993 0.30600 0.33792 0.35693 0.39824 Alpha virt. eigenvalues -- 0.46303 0.48241 0.48861 0.51325 0.52066 Alpha virt. eigenvalues -- 0.52537 0.54907 0.55955 0.56657 0.57794 Alpha virt. eigenvalues -- 0.57894 0.60973 0.61776 0.62273 0.64903 Alpha virt. eigenvalues -- 0.66360 0.67338 0.69990 0.71989 0.74005 Alpha virt. eigenvalues -- 0.78203 0.79814 0.79839 0.81122 0.81577 Alpha virt. eigenvalues -- 0.82079 0.85010 0.86591 0.88024 0.88870 Alpha virt. eigenvalues -- 0.90897 0.92343 0.94431 0.95262 0.98069 Alpha virt. eigenvalues -- 1.00331 1.03380 1.03929 1.06036 1.06394 Alpha virt. eigenvalues -- 1.08026 1.11887 1.12351 1.13331 1.16195 Alpha virt. eigenvalues -- 1.20431 1.22141 1.25120 1.26203 1.34911 Alpha virt. eigenvalues -- 1.35986 1.39447 1.40844 1.41709 1.44114 Alpha virt. eigenvalues -- 1.44577 1.45341 1.46502 1.51492 1.56834 Alpha virt. eigenvalues -- 1.60973 1.65663 1.68974 1.71530 1.73761 Alpha virt. eigenvalues -- 1.74095 1.75423 1.76626 1.79261 1.81372 Alpha virt. eigenvalues -- 1.83814 1.84839 1.85673 1.89275 1.89727 Alpha virt. eigenvalues -- 1.91961 1.96071 1.99209 1.99934 2.01188 Alpha virt. eigenvalues -- 2.03059 2.05117 2.08110 2.10587 2.13171 Alpha virt. eigenvalues -- 2.14815 2.18240 2.24067 2.25210 2.27370 Alpha virt. eigenvalues -- 2.28626 2.36200 2.38379 2.43202 2.48496 Alpha virt. eigenvalues -- 2.52207 2.55161 2.57907 2.60314 2.62894 Alpha virt. eigenvalues -- 2.64628 2.67637 2.70640 2.72243 2.77728 Alpha virt. eigenvalues -- 2.79187 2.83412 2.86335 2.87626 2.90616 Alpha virt. eigenvalues -- 2.98640 3.04296 3.08076 3.20857 3.40207 Alpha virt. eigenvalues -- 3.71731 3.76808 3.86311 3.96360 4.05382 Alpha virt. eigenvalues -- 4.08810 4.09196 4.16969 4.31936 4.34579 Alpha virt. eigenvalues -- 4.44866 4.70918 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.890837 0.530090 -0.024961 -0.049294 -0.024729 0.495422 2 C 0.530090 4.886707 0.493715 -0.013154 -0.038834 -0.020819 3 C -0.024961 0.493715 5.015126 0.471816 -0.044388 -0.052628 4 C -0.049294 -0.013154 0.471816 4.964287 0.448022 0.002130 5 C -0.024729 -0.038834 -0.044388 0.448022 5.013935 0.503373 6 C 0.495422 -0.020819 -0.052628 0.002130 0.503373 4.958362 7 H -0.038891 0.004351 0.000436 0.004966 -0.042194 0.360500 8 C 0.007566 -0.000445 0.006328 -0.039943 0.284094 -0.048388 9 O -0.000059 -0.000009 0.000148 0.006034 -0.097168 0.000404 10 H 0.000002 0.000001 0.000014 -0.000281 0.010726 -0.000154 11 O 0.000506 -0.000007 -0.000049 0.001673 -0.083795 0.002472 12 N -0.000198 0.004579 -0.051330 0.164007 -0.046191 0.005168 13 O -0.000009 -0.000060 0.004146 -0.081849 -0.002445 0.000378 14 O -0.000011 0.000856 0.003753 -0.091287 0.004514 -0.000069 15 H 0.004142 -0.035624 0.352321 -0.033450 0.005087 0.000299 16 H -0.039886 0.362582 -0.037775 0.003638 0.000799 0.004257 17 H 0.362349 -0.040897 0.004254 0.000814 0.004088 -0.038037 7 8 9 10 11 12 1 C -0.038891 0.007566 -0.000059 0.000002 0.000506 -0.000198 2 C 0.004351 -0.000445 -0.000009 0.000001 -0.000007 0.004579 3 C 0.000436 0.006328 0.000148 0.000014 -0.000049 -0.051330 4 C 0.004966 -0.039943 0.006034 -0.000281 0.001673 0.164007 5 C -0.042194 0.284094 -0.097168 0.010726 -0.083795 -0.046191 6 C 0.360500 -0.048388 0.000404 -0.000154 0.002472 0.005168 7 H 0.540516 -0.006560 0.000273 -0.000041 0.006803 -0.000054 8 C -0.006560 4.448218 0.273308 -0.006119 0.566925 -0.014265 9 O 0.000273 0.273308 8.240382 0.220190 -0.084067 -0.001243 10 H -0.000041 -0.006119 0.220190 0.346281 0.009287 -0.000094 11 O 0.006803 0.566925 -0.084067 0.009287 8.030717 0.000048 12 N -0.000054 -0.014265 -0.001243 -0.000094 0.000048 6.017779 13 O 0.000004 0.012520 -0.005217 0.000427 -0.001040 0.285702 14 O 0.000001 0.000070 -0.000193 0.000000 -0.000001 0.283835 15 H 0.000014 -0.000063 0.000002 0.000000 0.000000 -0.010794 16 H -0.000154 0.000007 0.000000 0.000000 0.000000 -0.000080 17 H -0.004714 -0.000139 0.000001 0.000000 0.000001 0.000004 13 14 15 16 17 1 C -0.000009 -0.000011 0.004142 -0.039886 0.362349 2 C -0.000060 0.000856 -0.035624 0.362582 -0.040897 3 C 0.004146 0.003753 0.352321 -0.037775 0.004254 4 C -0.081849 -0.091287 -0.033450 0.003638 0.000814 5 C -0.002445 0.004514 0.005087 0.000799 0.004088 6 C 0.000378 -0.000069 0.000299 0.004257 -0.038037 7 H 0.000004 0.000001 0.000014 -0.000154 -0.004714 8 C 0.012520 0.000070 -0.000063 0.000007 -0.000139 9 O -0.005217 -0.000193 0.000002 0.000000 0.000001 10 H 0.000427 0.000000 0.000000 0.000000 0.000000 11 O -0.001040 -0.000001 0.000000 0.000000 0.000001 12 N 0.285702 0.283835 -0.010794 -0.000080 0.000004 13 O 8.259428 -0.089996 0.000190 0.000001 0.000000 14 O -0.089996 8.251622 0.014108 0.000001 0.000000 15 H 0.000190 0.014108 0.522444 -0.004738 -0.000140 16 H 0.000001 0.000001 -0.004738 0.558869 -0.004885 17 H 0.000000 0.000000 -0.000140 -0.004885 0.561216 Mulliken charges: 1 1 C -0.112876 2 C -0.133032 3 C -0.140927 4 C 0.241870 5 C 0.105107 6 C -0.172669 7 H 0.174743 8 C 0.516886 9 O -0.552785 10 H 0.419759 11 O -0.449471 12 N 0.363128 13 O -0.382180 14 O -0.377204 15 H 0.186204 16 H 0.157364 17 H 0.156085 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043209 2 C 0.024332 3 C 0.045277 4 C 0.241870 5 C 0.105107 6 C 0.002074 8 C 0.516886 9 O -0.133026 11 O -0.449471 12 N 0.363128 13 O -0.382180 14 O -0.377204 Electronic spatial extent (au): = 1795.5716 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2962 Y= 1.9710 Z= -1.2795 Tot= 4.0481 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.3665 YY= -72.6167 ZZ= -69.2179 XY= 0.2130 XZ= -4.9484 YZ= -3.8252 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.0338 YY= -7.2163 ZZ= -3.8175 XY= 0.2130 XZ= -4.9484 YZ= -3.8252 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0214 YYY= 11.4626 ZZZ= 0.2853 XYY= -16.3462 XXY= 3.7037 XXZ= -14.8346 XZZ= 10.9549 YZZ= -4.9055 YYZ= -4.1620 XYZ= -4.9421 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -923.0170 YYYY= -999.2328 ZZZZ= -134.6396 XXXY= 21.3358 XXXZ= -43.8242 YYYX= -16.8221 YYYZ= -23.6980 ZZZX= -3.5503 ZZZY= -0.9589 XXYY= -340.7279 XXZZ= -218.8110 YYZZ= -184.3346 XXYZ= -14.5533 YYXZ= -18.3545 ZZXY= 5.9263 N-N= 6.833200386880D+02 E-N=-2.827975576101D+03 KE= 6.197637236362D+02 B after Tr= -0.022695 -0.043009 0.016004 Rot= 0.999874 0.012070 0.002914 0.009932 Ang= 1.82 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,5,B7,6,A6,1,D5,0 O,8,B8,5,A7,6,D6,0 H,9,B9,8,A8,5,D7,0 O,8,B10,5,A9,6,D8,0 N,4,B11,5,A10,6,D9,0 O,12,B12,4,A11,5,D10,0 O,12,B13,4,A12,5,D11,0 H,3,B14,4,A13,5,D12,0 H,2,B15,1,A14,6,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.39530805 B2=1.39388439 B3=1.39190402 B4=1.401777 B5=1.39496569 B6=1.08502072 B7=1.5003534 B8=1.34914329 B9=0.97605759 B10=1.21012035 B11=1.47381342 B12=1.22882406 B13=1.22953978 B14=1.08349323 B15=1.0856989 B16=1.08587021 A1=119.908551 A2=119.30540668 A3=121.84533539 A4=120.11445538 A5=120.75993526 A6=116.85598264 A7=112.35045774 A8=106.48657034 A9=123.65623195 A10=121.01666079 A11=117.34882841 A12=117.36281202 A13=118.97651636 A14=120.4400288 A15=120.19504899 D1=-0.22941432 D2=-1.33426441 D3=0.89145765 D4=179.35227012 D5=176.30439808 D6=-130.59320407 D7=-178.79034727 D8=44.13932203 D9=-173.32710963 D10=30.02844971 D11=-152.31454712 D12=179.79224283 D13=-179.94153147 D14=-179.30732916 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C7H5N1O4\BESSELMAN\28-Jun-20 18\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H5O4N ortho nitr obenzoic acid syn\\0,1\C,-0.0272733661,-0.0686091738,0.0143016547\C,0. 0022051211,-0.1298058111,1.4079553228\C,1.2227691683,-0.0880274383,2.0 798121928\C,2.4014178557,0.0098855319,1.3459204194\C,2.3997080461,0.04 03419172,-0.0555246406\C,1.1632140476,0.0155235928,-0.7079106861\H,1.1 529897737,0.0531288851,-1.792231334\C,3.6237859991,0.0459797046,-0.923 0854238\O,4.5244800461,-0.8848308477,-0.5455545268\H,5.2864827528,-0.7 935766403,-1.1486407224\O,3.7436149272,0.7368484469,-1.9093575297\N,3. 6516183426,0.1796339983,2.1077013524\O,4.5305706233,0.874156118,1.6026 365113\O,3.714015912,-0.3484346506,3.2163122502\H,1.2784217854,-0.1112 081895,3.1616268761\H,-0.9210874309,-0.1963354227,1.9752707272\H,-0.97 61084077,-0.0894678851,-0.5133261469\\Version=EM64L-G09RevD.01\State=1 -A\HF=-625.3080495\RMSD=3.229e-09\RMSF=2.208e-05\Dipole=-1.454109,-0.5 415274,-0.3589836\Quadrupole=7.0097569,-3.23167,-3.7780869,-2.174327,- 4.2709929,3.7174832\PG=C01 [X(C7H5N1O4)]\\@ LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 0 days 0 hours 36 minutes 24.8 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Jun 28 06:06:15 2018. 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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/273448/Gau-10168.chk" ----------------------------------- C7H5O4N ortho nitrobenzoic acid syn ----------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0244918247,-0.0309421797,-0.0001301176 C,0,0.0049866626,-0.092138817,1.3935235504 C,0,1.2255507098,-0.0503604442,2.0653804204 C,0,2.4041993972,0.047552526,1.3314886471 C,0,2.4024895876,0.0780089114,-0.069956413 C,0,1.1659955891,0.0531905869,-0.7223424585 H,0,1.1557713151,0.0907958793,-1.8066631064 C,0,3.6265675405,0.0836466988,-0.9375171962 O,0,4.5272615875,-0.8471638536,-0.5599862991 H,0,5.2892642943,-0.7559096462,-1.1630724948 O,0,3.7463964686,0.774515441,-1.923789302 N,0,3.654399884,0.2173009924,2.09326958 O,0,4.5333521647,0.9118231121,1.5882047389 O,0,3.7167974534,-0.3107676565,3.2018804778 H,0,1.2812033268,-0.0735411954,3.1471951037 H,0,-0.9183058894,-0.1586684286,1.9608389548 H,0,-0.9733268663,-0.051800891,-0.5277579193 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3953 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.395 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0859 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3939 calculate D2E/DX2 analytically ! ! R5 R(2,16) 1.0857 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3919 calculate D2E/DX2 analytically ! ! R7 R(3,15) 1.0835 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4018 calculate D2E/DX2 analytically ! ! R9 R(4,12) 1.4738 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3983 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.5004 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.085 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3491 calculate D2E/DX2 analytically ! ! R14 R(8,11) 1.2101 calculate D2E/DX2 analytically ! ! R15 R(9,10) 0.9761 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.2288 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.2295 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1145 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 120.195 calculate D2E/DX2 analytically ! ! A3 A(6,1,17) 119.6902 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.9086 calculate D2E/DX2 analytically ! ! A5 A(1,2,16) 120.44 calculate D2E/DX2 analytically ! ! A6 A(3,2,16) 119.6462 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3054 calculate D2E/DX2 analytically ! ! A8 A(2,3,15) 121.7081 calculate D2E/DX2 analytically ! ! A9 A(4,3,15) 118.9765 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.8453 calculate D2E/DX2 analytically ! ! A11 A(3,4,12) 116.9932 calculate D2E/DX2 analytically ! ! A12 A(5,4,12) 121.0167 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 117.8495 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 125.2529 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 116.856 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.9438 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 120.7599 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 118.2933 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 112.3505 calculate D2E/DX2 analytically ! ! A20 A(5,8,11) 123.6562 calculate D2E/DX2 analytically ! ! A21 A(9,8,11) 123.7689 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 106.4866 calculate D2E/DX2 analytically ! ! A23 A(4,12,13) 117.3488 calculate D2E/DX2 analytically ! ! A24 A(4,12,14) 117.3628 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 125.2421 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8915 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,16) -179.9415 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) -179.3073 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,16) -0.1403 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0148 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 179.3523 calculate D2E/DX2 analytically ! ! D7 D(17,1,6,5) -179.817 calculate D2E/DX2 analytically ! ! D8 D(17,1,6,7) -0.4499 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.2294 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,15) 178.6122 calculate D2E/DX2 analytically ! ! D11 D(16,2,3,4) -179.4031 calculate D2E/DX2 analytically ! ! D12 D(16,2,3,15) -0.5615 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.3343 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,12) 174.3323 calculate D2E/DX2 analytically ! ! D15 D(15,3,4,5) 179.7922 calculate D2E/DX2 analytically ! ! D16 D(15,3,4,12) -4.5412 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 2.1669 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) -175.4081 calculate D2E/DX2 analytically ! ! D19 D(12,4,5,6) -173.3271 calculate D2E/DX2 analytically ! ! D20 D(12,4,5,8) 9.0979 calculate D2E/DX2 analytically ! ! D21 D(3,4,12,13) -145.6763 calculate D2E/DX2 analytically ! ! D22 D(3,4,12,14) 31.9807 calculate D2E/DX2 analytically ! ! D23 D(5,4,12,13) 30.0284 calculate D2E/DX2 analytically ! ! D24 D(5,4,12,14) -152.3145 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) -1.476 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 179.1417 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,1) 176.3044 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,7) -3.0779 calculate D2E/DX2 analytically ! ! D29 D(4,5,8,9) 47.0034 calculate D2E/DX2 analytically ! ! D30 D(4,5,8,11) -138.264 calculate D2E/DX2 analytically ! ! D31 D(6,5,8,9) -130.5932 calculate D2E/DX2 analytically ! ! D32 D(6,5,8,11) 44.1393 calculate D2E/DX2 analytically ! ! D33 D(5,8,9,10) -178.7903 calculate D2E/DX2 analytically ! ! D34 D(11,8,9,10) 6.4841 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.024492 -0.030942 -0.000130 2 6 0 0.004987 -0.092139 1.393524 3 6 0 1.225551 -0.050360 2.065380 4 6 0 2.404199 0.047553 1.331489 5 6 0 2.402490 0.078009 -0.069956 6 6 0 1.165996 0.053191 -0.722342 7 1 0 1.155771 0.090796 -1.806663 8 6 0 3.626568 0.083647 -0.937517 9 8 0 4.527262 -0.847164 -0.559986 10 1 0 5.289264 -0.755910 -1.163072 11 8 0 3.746396 0.774515 -1.923789 12 7 0 3.654400 0.217301 2.093270 13 8 0 4.533352 0.911823 1.588205 14 8 0 3.716797 -0.310768 3.201880 15 1 0 1.281203 -0.073541 3.147195 16 1 0 -0.918306 -0.158668 1.960839 17 1 0 -0.973327 -0.051801 -0.527758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395308 0.000000 3 C 2.414398 1.393884 0.000000 4 C 2.770904 2.404076 1.391904 0.000000 5 C 2.430429 2.814026 2.441583 1.401777 0.000000 6 C 1.394966 2.417840 2.790281 2.398208 1.398264 7 H 2.161343 3.405725 3.875244 3.377638 2.137901 8 C 3.771215 4.310510 3.847107 2.577571 1.500353 9 O 4.658124 4.983697 4.292871 2.980870 2.368698 10 H 5.487624 5.907653 5.237793 3.897690 3.197466 11 O 4.309156 5.074820 4.790465 3.595386 2.393304 12 N 4.240070 3.728755 2.443712 1.473813 2.503244 13 O 4.917881 4.642406 3.477793 2.312176 2.825831 14 O 4.932385 4.134670 2.750592 2.312936 3.547319 15 H 3.407684 2.168972 1.083493 2.138358 3.410325 16 H 2.158846 1.085699 2.149135 3.387868 3.899722 17 H 1.085870 2.156397 3.399916 3.856728 3.409189 6 7 8 9 10 6 C 0.000000 7 H 1.085021 0.000000 8 C 2.470150 2.619217 0.000000 9 O 3.483548 3.714959 1.349143 0.000000 10 H 4.224953 4.268124 1.876244 0.976058 0.000000 11 O 2.936367 2.681889 1.210120 2.258219 2.302462 12 N 3.761218 4.633425 3.033860 2.989103 3.771430 13 O 4.173125 4.858731 2.808453 2.776472 3.304885 14 O 4.694527 5.639647 4.159125 3.885385 4.660860 15 H 3.873326 4.958170 4.712782 4.987843 5.925250 16 H 3.404212 4.307911 5.395837 6.040099 6.974916 17 H 2.150718 2.487768 4.620095 5.557888 6.333991 11 12 13 14 15 11 O 0.000000 12 N 4.056564 0.000000 13 O 3.601702 1.228824 0.000000 14 O 5.239390 1.229540 2.182989 0.000000 15 H 5.701865 2.612931 3.738698 2.447731 0.000000 16 H 6.141711 4.590047 5.568248 4.800781 2.500506 17 H 4.990740 5.325228 5.977406 5.997877 4.311457 16 17 16 H 0.000000 17 H 2.491498 0.000000 Stoichiometry C7H5NO4 Framework group C1[X(C7H5NO4)] Deg. of freedom 45 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 -2.367044 1.404526 -0.022254 2 6 0 -2.765757 0.067536 -0.041488 3 6 0 -1.807008 -0.944020 -0.019874 4 6 0 -0.457908 -0.603371 0.015961 5 6 0 -0.031664 0.731970 0.003319 6 6 0 -1.010801 1.730178 -0.000221 7 1 0 -0.688901 2.766339 0.004321 8 6 0 1.397556 1.184242 -0.058658 9 8 0 2.101410 0.531989 -1.006994 10 1 0 3.013916 0.875207 -0.959860 11 8 0 1.840299 2.099826 0.597144 12 7 0 0.506945 -1.707144 0.167189 13 8 0 1.525772 -1.481430 0.816075 14 8 0 0.207086 -2.791735 -0.328306 15 1 0 -2.084319 -1.991392 -0.011602 16 1 0 -3.819846 -0.191902 -0.059632 17 1 0 -3.110245 2.196194 -0.027613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1848360 1.0601796 0.6075142 Standard basis: 6-31G(d) (6D, 7F) There are 190 symmetry adapted cartesian basis functions of A symmetry. There are 190 symmetry adapted basis functions of A symmetry. 190 basis functions, 356 primitive gaussians, 190 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 683.3200386880 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 190 RedAO= T EigKep= 3.93D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Initial guess from the checkpoint file: "/scratch/webmo-13362/273448/Gau-10168.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -625.308049480 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 190 NBasis= 190 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 190 NOA= 43 NOB= 43 NVA= 147 NVB= 147 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 2 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.17D-14 1.85D-09 XBig12= 1.51D+02 5.56D+00. AX will form 51 AO Fock derivatives at one time. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 51 vectors produced by pass 1 Test12= 1.17D-14 1.85D-09 XBig12= 4.71D+01 1.75D+00. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 51 vectors produced by pass 2 Test12= 1.17D-14 1.85D-09 XBig12= 4.35D-01 8.94D-02. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 51 vectors produced by pass 3 Test12= 1.17D-14 1.85D-09 XBig12= 2.21D-03 7.38D-03. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 51 vectors produced by pass 4 Test12= 1.17D-14 1.85D-09 XBig12= 6.26D-06 2.47D-04. PrRfSu: requested number of processors reduced to: 11 ShMem 1 Linda. 47 vectors produced by pass 5 Test12= 1.17D-14 1.85D-09 XBig12= 9.08D-09 9.04D-06. 14 vectors produced by pass 6 Test12= 1.17D-14 1.85D-09 XBig12= 8.25D-12 3.18D-07. 3 vectors produced by pass 7 Test12= 1.17D-14 1.85D-09 XBig12= 7.89D-15 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 319 with 54 vectors. Isotropic polarizability for W= 0.000000 87.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20846 -19.19011 -19.18891 -19.15330 -14.57959 Alpha occ. eigenvalues -- -10.34093 -10.27058 -10.24483 -10.23209 -10.22965 Alpha occ. eigenvalues -- -10.22935 -10.22884 -1.23264 -1.11919 -1.06020 Alpha occ. eigenvalues -- -1.02957 -0.90541 -0.81902 -0.79815 -0.72011 Alpha occ. eigenvalues -- -0.67916 -0.62635 -0.60918 -0.56721 -0.54237 Alpha occ. eigenvalues -- -0.52865 -0.51964 -0.49727 -0.48980 -0.48598 Alpha occ. eigenvalues -- -0.46642 -0.44779 -0.42146 -0.40350 -0.39717 Alpha occ. eigenvalues -- -0.38743 -0.33353 -0.31427 -0.31336 -0.30889 Alpha occ. eigenvalues -- -0.30075 -0.28395 -0.27908 Alpha virt. eigenvalues -- -0.09448 -0.05181 -0.02101 0.02022 0.06467 Alpha virt. eigenvalues -- 0.07779 0.12513 0.12961 0.13526 0.16170 Alpha virt. eigenvalues -- 0.17583 0.21831 0.24878 0.26909 0.27367 Alpha virt. eigenvalues -- 0.27993 0.30600 0.33792 0.35693 0.39824 Alpha virt. eigenvalues -- 0.46303 0.48241 0.48861 0.51325 0.52066 Alpha virt. eigenvalues -- 0.52537 0.54907 0.55955 0.56657 0.57794 Alpha virt. eigenvalues -- 0.57894 0.60973 0.61776 0.62273 0.64903 Alpha virt. eigenvalues -- 0.66360 0.67338 0.69990 0.71989 0.74005 Alpha virt. eigenvalues -- 0.78203 0.79814 0.79839 0.81122 0.81577 Alpha virt. eigenvalues -- 0.82079 0.85010 0.86591 0.88024 0.88870 Alpha virt. eigenvalues -- 0.90897 0.92343 0.94431 0.95262 0.98069 Alpha virt. eigenvalues -- 1.00331 1.03380 1.03929 1.06036 1.06394 Alpha virt. eigenvalues -- 1.08026 1.11887 1.12351 1.13331 1.16195 Alpha virt. eigenvalues -- 1.20431 1.22141 1.25120 1.26203 1.34911 Alpha virt. eigenvalues -- 1.35986 1.39447 1.40844 1.41709 1.44114 Alpha virt. eigenvalues -- 1.44577 1.45341 1.46502 1.51492 1.56834 Alpha virt. eigenvalues -- 1.60973 1.65663 1.68974 1.71530 1.73761 Alpha virt. eigenvalues -- 1.74095 1.75423 1.76626 1.79261 1.81372 Alpha virt. eigenvalues -- 1.83814 1.84839 1.85673 1.89275 1.89727 Alpha virt. eigenvalues -- 1.91961 1.96071 1.99209 1.99934 2.01188 Alpha virt. eigenvalues -- 2.03059 2.05117 2.08110 2.10587 2.13171 Alpha virt. eigenvalues -- 2.14815 2.18240 2.24067 2.25210 2.27370 Alpha virt. eigenvalues -- 2.28626 2.36200 2.38379 2.43202 2.48496 Alpha virt. eigenvalues -- 2.52207 2.55161 2.57907 2.60314 2.62894 Alpha virt. eigenvalues -- 2.64628 2.67637 2.70640 2.72243 2.77728 Alpha virt. eigenvalues -- 2.79187 2.83412 2.86335 2.87626 2.90616 Alpha virt. eigenvalues -- 2.98640 3.04296 3.08076 3.20857 3.40207 Alpha virt. eigenvalues -- 3.71731 3.76808 3.86311 3.96360 4.05382 Alpha virt. eigenvalues -- 4.08810 4.09196 4.16969 4.31936 4.34579 Alpha virt. eigenvalues -- 4.44866 4.70918 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.890837 0.530090 -0.024961 -0.049295 -0.024729 0.495422 2 C 0.530090 4.886707 0.493715 -0.013154 -0.038834 -0.020819 3 C -0.024961 0.493715 5.015126 0.471816 -0.044388 -0.052628 4 C -0.049295 -0.013154 0.471816 4.964287 0.448022 0.002130 5 C -0.024729 -0.038834 -0.044388 0.448022 5.013935 0.503373 6 C 0.495422 -0.020819 -0.052628 0.002130 0.503373 4.958362 7 H -0.038891 0.004351 0.000436 0.004966 -0.042194 0.360500 8 C 0.007566 -0.000445 0.006328 -0.039943 0.284094 -0.048388 9 O -0.000059 -0.000009 0.000148 0.006034 -0.097168 0.000404 10 H 0.000002 0.000001 0.000014 -0.000281 0.010726 -0.000154 11 O 0.000506 -0.000007 -0.000049 0.001673 -0.083795 0.002472 12 N -0.000198 0.004579 -0.051330 0.164007 -0.046191 0.005168 13 O -0.000009 -0.000060 0.004146 -0.081849 -0.002445 0.000378 14 O -0.000011 0.000856 0.003753 -0.091287 0.004514 -0.000069 15 H 0.004142 -0.035624 0.352321 -0.033450 0.005087 0.000299 16 H -0.039886 0.362582 -0.037775 0.003638 0.000799 0.004257 17 H 0.362349 -0.040897 0.004254 0.000814 0.004088 -0.038037 7 8 9 10 11 12 1 C -0.038891 0.007566 -0.000059 0.000002 0.000506 -0.000198 2 C 0.004351 -0.000445 -0.000009 0.000001 -0.000007 0.004579 3 C 0.000436 0.006328 0.000148 0.000014 -0.000049 -0.051330 4 C 0.004966 -0.039943 0.006034 -0.000281 0.001673 0.164007 5 C -0.042194 0.284094 -0.097168 0.010726 -0.083795 -0.046191 6 C 0.360500 -0.048388 0.000404 -0.000154 0.002472 0.005168 7 H 0.540516 -0.006560 0.000273 -0.000041 0.006803 -0.000054 8 C -0.006560 4.448218 0.273308 -0.006119 0.566925 -0.014265 9 O 0.000273 0.273308 8.240381 0.220190 -0.084067 -0.001243 10 H -0.000041 -0.006119 0.220190 0.346282 0.009287 -0.000094 11 O 0.006803 0.566925 -0.084067 0.009287 8.030718 0.000048 12 N -0.000054 -0.014265 -0.001243 -0.000094 0.000048 6.017780 13 O 0.000004 0.012520 -0.005217 0.000427 -0.001040 0.285702 14 O 0.000001 0.000070 -0.000193 0.000000 -0.000001 0.283835 15 H 0.000014 -0.000063 0.000002 0.000000 0.000000 -0.010794 16 H -0.000154 0.000007 0.000000 0.000000 0.000000 -0.000080 17 H -0.004714 -0.000139 0.000001 0.000000 0.000001 0.000004 13 14 15 16 17 1 C -0.000009 -0.000011 0.004142 -0.039886 0.362349 2 C -0.000060 0.000856 -0.035624 0.362582 -0.040897 3 C 0.004146 0.003753 0.352321 -0.037775 0.004254 4 C -0.081849 -0.091287 -0.033450 0.003638 0.000814 5 C -0.002445 0.004514 0.005087 0.000799 0.004088 6 C 0.000378 -0.000069 0.000299 0.004257 -0.038037 7 H 0.000004 0.000001 0.000014 -0.000154 -0.004714 8 C 0.012520 0.000070 -0.000063 0.000007 -0.000139 9 O -0.005217 -0.000193 0.000002 0.000000 0.000001 10 H 0.000427 0.000000 0.000000 0.000000 0.000000 11 O -0.001040 -0.000001 0.000000 0.000000 0.000001 12 N 0.285702 0.283835 -0.010794 -0.000080 0.000004 13 O 8.259428 -0.089996 0.000190 0.000001 0.000000 14 O -0.089996 8.251622 0.014108 0.000001 0.000000 15 H 0.000190 0.014108 0.522444 -0.004738 -0.000140 16 H 0.000001 0.000001 -0.004738 0.558869 -0.004885 17 H 0.000000 0.000000 -0.000140 -0.004885 0.561216 Mulliken charges: 1 1 C -0.112876 2 C -0.133032 3 C -0.140927 4 C 0.241870 5 C 0.105107 6 C -0.172670 7 H 0.174744 8 C 0.516886 9 O -0.552785 10 H 0.419759 11 O -0.449472 12 N 0.363128 13 O -0.382180 14 O -0.377204 15 H 0.186204 16 H 0.157364 17 H 0.156085 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043209 2 C 0.024332 3 C 0.045277 4 C 0.241870 5 C 0.105107 6 C 0.002074 8 C 0.516886 9 O -0.133026 11 O -0.449472 12 N 0.363128 13 O -0.382180 14 O -0.377204 APT charges: 1 1 C 0.033931 2 C -0.014786 3 C -0.052470 4 C -0.020637 5 C -0.094569 6 C -0.060621 7 H 0.061150 8 C 1.226272 9 O -0.684865 10 H 0.293982 11 O -0.726370 12 N 1.105126 13 O -0.608395 14 O -0.612570 15 H 0.083140 16 H 0.035778 17 H 0.035906 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.069837 2 C 0.020992 3 C 0.030669 4 C -0.020637 5 C -0.094569 6 C 0.000529 8 C 1.226272 9 O -0.390884 11 O -0.726370 12 N 1.105126 13 O -0.608395 14 O -0.612570 Electronic spatial extent (au): = 1795.5716 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2962 Y= 1.9710 Z= -1.2796 Tot= 4.0481 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.3665 YY= -72.6167 ZZ= -69.2179 XY= 0.2130 XZ= -4.9484 YZ= -3.8252 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.0338 YY= -7.2163 ZZ= -3.8175 XY= 0.2130 XZ= -4.9484 YZ= -3.8252 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0214 YYY= 11.4626 ZZZ= 0.2853 XYY= -16.3462 XXY= 3.7037 XXZ= -14.8347 XZZ= 10.9549 YZZ= -4.9055 YYZ= -4.1620 XYZ= -4.9421 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -923.0170 YYYY= -999.2328 ZZZZ= -134.6396 XXXY= 21.3358 XXXZ= -43.8242 YYYX= -16.8221 YYYZ= -23.6980 ZZZX= -3.5503 ZZZY= -0.9589 XXYY= -340.7279 XXZZ= -218.8110 YYZZ= -184.3346 XXYZ= -14.5533 YYXZ= -18.3545 ZZXY= 5.9263 N-N= 6.833200386880D+02 E-N=-2.827975575701D+03 KE= 6.197637234139D+02 Exact polarizability: 116.326 -0.563 104.653 3.774 6.398 42.285 Approx polarizability: 191.438 8.895 186.754 17.555 23.675 75.990 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -4.8313 0.0013 0.0013 0.0014 6.2143 9.7006 Low frequencies --- 38.4256 97.3097 116.7043 Diagonal vibrational polarizability: 18.5247917 19.7774683 32.1030246 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 -- 38.4169 97.3090 116.6954 Red. masses -- 13.2814 12.4236 4.7148 Frc consts -- 0.0115 0.0693 0.0378 IR Inten -- 1.4528 1.3956 1.2535 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.13 0.05 0.00 0.03 -0.01 0.00 -0.14 2 6 -0.01 0.00 -0.09 0.03 0.01 0.02 -0.02 0.00 0.21 3 6 -0.02 0.00 -0.01 0.02 0.01 -0.01 -0.02 0.00 0.28 4 6 -0.01 -0.01 0.01 0.04 -0.04 -0.03 -0.01 0.01 0.07 5 6 -0.01 -0.01 -0.02 0.06 -0.04 -0.01 -0.01 0.00 -0.13 6 6 0.00 -0.01 -0.09 0.06 -0.03 0.02 -0.01 0.00 -0.28 7 1 0.00 -0.01 -0.10 0.08 -0.04 0.05 -0.01 0.00 -0.46 8 6 0.01 -0.04 0.06 0.01 0.13 0.02 0.00 -0.01 0.01 9 8 -0.10 0.31 -0.26 0.26 0.07 0.26 0.11 0.03 0.06 10 1 -0.08 0.25 -0.20 0.18 0.29 0.30 0.11 0.01 0.20 11 8 0.09 -0.31 0.38 -0.24 0.37 -0.13 -0.07 -0.06 0.13 12 7 0.00 0.01 0.04 -0.06 -0.14 -0.06 0.00 0.01 -0.03 13 8 0.19 0.15 -0.31 0.13 -0.18 -0.35 0.01 -0.04 -0.04 14 8 -0.16 -0.12 0.41 -0.33 -0.19 0.21 0.00 0.06 -0.15 15 1 -0.02 0.00 0.02 0.00 0.01 0.00 -0.02 0.01 0.46 16 1 -0.01 0.01 -0.12 0.03 0.02 0.03 -0.02 0.00 0.38 17 1 0.01 0.00 -0.19 0.07 0.02 0.06 -0.01 0.01 -0.25 4 5 6 A A A Frequencies -- 171.6267 193.0347 261.3637 Red. masses -- 6.3179 8.3114 5.8844 Frc consts -- 0.1096 0.1825 0.2368 IR Inten -- 0.2887 3.1527 0.1653 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.25 0.08 0.00 0.03 0.13 0.14 -0.05 2 6 -0.03 0.01 0.16 0.05 0.01 0.03 -0.02 0.18 -0.05 3 6 -0.03 0.00 -0.15 0.03 0.00 -0.01 -0.17 0.02 0.07 4 6 -0.03 -0.01 -0.28 0.04 -0.05 -0.04 -0.12 -0.14 0.10 5 6 -0.01 -0.01 -0.27 0.08 -0.06 -0.05 0.00 -0.19 0.10 6 6 0.00 0.00 -0.03 0.09 -0.04 -0.02 0.16 -0.05 0.07 7 1 0.01 -0.01 0.04 0.11 -0.05 -0.02 0.33 -0.11 0.10 8 6 0.02 -0.05 -0.08 0.03 0.10 -0.07 -0.04 -0.12 0.02 9 8 0.20 -0.02 0.04 0.05 0.38 -0.25 0.02 0.03 -0.03 10 1 0.20 -0.05 0.27 -0.03 0.59 -0.33 -0.07 0.29 -0.14 11 8 -0.09 -0.10 0.06 -0.06 0.07 0.03 -0.22 0.01 -0.05 12 7 -0.02 0.04 -0.05 -0.07 -0.14 0.07 0.00 -0.05 0.01 13 8 -0.12 0.20 0.05 -0.19 -0.25 0.31 0.01 0.15 -0.06 14 8 0.08 -0.07 0.12 -0.06 -0.09 -0.04 0.23 -0.08 -0.05 15 1 -0.03 0.00 -0.15 0.00 0.00 0.00 -0.33 0.06 0.08 16 1 -0.03 0.03 0.37 0.04 0.03 0.07 -0.06 0.33 -0.14 17 1 0.00 0.02 0.54 0.11 0.02 0.08 0.23 0.23 -0.13 7 8 9 A A A Frequencies -- 332.0679 368.0602 416.7199 Red. masses -- 8.3728 7.6030 5.5980 Frc consts -- 0.5440 0.6068 0.5728 IR Inten -- 1.4388 1.9557 4.3869 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.19 0.04 0.02 -0.03 -0.13 0.18 -0.08 0.07 2 6 0.12 0.16 0.09 -0.03 -0.01 0.22 0.13 -0.07 0.10 3 6 0.10 0.11 -0.11 -0.03 -0.03 -0.04 0.06 -0.10 -0.19 4 6 0.12 0.00 -0.13 -0.03 -0.05 -0.18 0.02 -0.01 0.07 5 6 -0.07 0.06 -0.09 0.04 -0.02 0.16 0.06 -0.09 0.10 6 6 0.01 0.14 -0.14 0.04 -0.05 -0.14 0.16 -0.05 -0.19 7 1 0.12 0.11 -0.18 0.03 -0.04 -0.26 0.18 -0.06 -0.41 8 6 -0.19 0.04 0.03 0.07 0.10 0.21 -0.01 -0.09 0.09 9 8 -0.32 -0.10 0.03 -0.17 0.03 0.10 -0.10 -0.04 -0.01 10 1 -0.21 -0.39 0.01 -0.17 0.07 -0.24 -0.15 0.11 -0.29 11 8 -0.20 -0.01 0.09 0.27 0.17 -0.01 -0.14 0.02 0.01 12 7 0.17 -0.10 -0.01 -0.08 -0.09 -0.13 -0.05 0.13 0.05 13 8 0.16 -0.22 0.05 -0.18 0.14 -0.05 -0.01 0.10 0.00 14 8 0.12 -0.13 0.07 0.10 -0.21 0.02 -0.18 0.20 -0.03 15 1 0.00 0.14 -0.14 -0.04 -0.03 -0.05 0.10 -0.11 -0.41 16 1 0.13 0.13 0.25 -0.04 0.03 0.51 0.11 0.00 0.22 17 1 -0.01 0.16 0.14 0.05 0.00 -0.25 0.18 -0.09 0.16 10 11 12 A A A Frequencies -- 424.6443 541.1699 581.2598 Red. masses -- 4.5631 3.2904 4.3462 Frc consts -- 0.4848 0.5678 0.8652 IR Inten -- 4.5670 18.2003 0.4468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.04 0.16 0.07 -0.04 0.16 -0.03 0.02 -0.01 2 6 -0.15 0.05 0.02 0.05 -0.02 -0.16 0.13 -0.03 0.08 3 6 -0.12 0.05 -0.21 0.01 -0.03 0.10 0.14 0.01 -0.06 4 6 -0.08 -0.02 0.19 -0.01 -0.02 0.13 0.05 0.06 0.19 5 6 -0.03 -0.02 0.04 0.04 0.00 -0.14 -0.04 0.11 0.21 6 6 -0.08 -0.03 -0.21 0.06 -0.02 -0.09 -0.05 0.16 0.00 7 1 -0.08 -0.03 -0.48 0.06 -0.02 -0.11 -0.09 0.17 -0.34 8 6 0.04 0.01 0.01 0.00 0.14 -0.03 -0.04 -0.03 -0.10 9 8 0.08 0.05 0.01 -0.10 0.00 0.01 0.10 0.01 -0.06 10 1 0.04 0.17 0.02 0.12 -0.63 0.30 0.15 -0.19 0.39 11 8 0.12 0.01 -0.04 0.03 0.06 0.06 -0.08 -0.08 -0.02 12 7 0.02 -0.05 0.12 -0.09 -0.05 0.03 -0.07 -0.07 -0.05 13 8 0.12 -0.09 -0.02 -0.07 0.07 -0.05 -0.13 0.06 -0.04 14 8 0.09 0.00 -0.02 0.02 -0.06 -0.04 0.04 -0.14 -0.01 15 1 -0.15 0.05 -0.51 0.02 -0.03 0.12 0.21 -0.01 -0.42 16 1 -0.15 0.05 0.00 0.04 0.02 -0.37 0.16 -0.11 -0.06 17 1 -0.07 0.08 0.33 0.07 -0.04 0.36 -0.15 -0.09 -0.27 13 14 15 A A A Frequencies -- 596.9220 637.4711 683.1211 Red. masses -- 1.5715 4.9563 5.1888 Frc consts -- 0.3299 1.1867 1.4266 IR Inten -- 53.1880 42.0446 25.7297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.08 -0.11 -0.04 0.01 0.15 -0.11 -0.07 2 6 0.05 -0.01 -0.08 -0.18 0.01 0.00 -0.05 -0.09 0.07 3 6 0.05 0.01 0.07 0.07 0.25 0.01 -0.15 -0.16 -0.07 4 6 0.02 0.02 0.02 0.11 0.09 0.02 -0.18 0.12 0.05 5 6 -0.02 0.03 -0.04 0.19 0.01 0.06 0.02 0.16 -0.10 6 6 -0.02 0.06 -0.06 -0.04 -0.19 0.00 0.07 0.23 0.08 7 1 -0.03 0.06 -0.06 -0.14 -0.16 -0.11 -0.10 0.28 0.19 8 6 -0.01 -0.05 0.04 0.17 0.01 0.01 0.12 0.06 -0.03 9 8 0.01 -0.04 0.06 0.01 -0.15 -0.12 0.02 -0.11 -0.05 10 1 -0.24 0.70 -0.56 0.06 -0.23 -0.63 0.00 0.01 -0.59 11 8 0.01 -0.02 -0.01 -0.15 0.08 0.13 -0.06 0.07 0.11 12 7 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 -0.08 0.01 0.07 13 8 -0.04 0.02 -0.01 -0.03 0.02 -0.01 0.01 -0.12 -0.06 14 8 0.01 -0.04 0.00 0.02 -0.04 0.00 0.13 -0.02 0.03 15 1 0.06 0.00 0.10 0.20 0.21 -0.07 -0.01 -0.20 -0.15 16 1 0.06 -0.04 -0.16 -0.13 -0.18 -0.07 -0.12 0.17 0.12 17 1 -0.07 -0.03 0.18 0.05 0.11 -0.05 0.06 -0.19 -0.12 16 17 18 A A A Frequencies -- 707.4958 748.4025 784.2721 Red. masses -- 5.2777 2.5548 5.2360 Frc consts -- 1.5565 0.8431 1.8975 IR Inten -- 0.4649 77.1529 29.8987 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 -0.16 0.05 -0.02 0.03 -0.15 0.18 0.00 2 6 0.08 0.03 0.13 -0.05 0.01 0.07 0.16 0.05 0.03 3 6 0.11 0.06 -0.15 -0.04 0.00 0.02 -0.05 -0.20 0.00 4 6 0.08 -0.08 0.14 -0.01 -0.01 0.08 -0.02 -0.18 0.07 5 6 0.00 -0.05 -0.21 0.01 -0.02 -0.05 -0.09 -0.07 -0.05 6 6 -0.03 -0.09 0.13 0.04 -0.07 0.05 -0.11 0.07 0.00 7 1 0.05 -0.12 0.48 0.04 -0.07 -0.27 0.04 0.02 0.06 8 6 -0.06 0.13 -0.12 -0.08 0.14 -0.14 0.17 0.03 0.08 9 8 -0.02 -0.04 0.08 -0.02 -0.03 0.07 0.07 -0.08 -0.12 10 1 -0.14 0.32 -0.26 -0.10 0.24 -0.12 0.18 -0.34 -0.43 11 8 0.05 -0.03 0.04 0.03 -0.04 0.04 0.00 0.14 0.10 12 7 -0.11 -0.12 0.23 0.09 0.05 -0.15 0.13 -0.02 -0.10 13 8 0.02 0.11 -0.05 -0.02 -0.01 0.05 0.03 0.09 0.09 14 8 -0.03 0.00 -0.11 -0.03 0.00 0.05 -0.13 -0.01 -0.02 15 1 0.04 0.08 -0.14 -0.02 -0.01 -0.48 -0.34 -0.13 -0.16 16 1 0.11 -0.10 0.37 -0.05 0.08 -0.47 0.17 0.03 -0.13 17 1 -0.04 0.06 -0.09 0.13 0.05 -0.47 -0.31 0.04 -0.08 19 20 21 A A A Frequencies -- 797.3339 807.6510 867.8018 Red. masses -- 4.7785 1.8747 9.8330 Frc consts -- 1.7899 0.7205 4.3629 IR Inten -- 10.3094 12.9107 31.2388 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.07 -0.02 0.01 0.08 0.14 -0.16 0.00 2 6 0.03 0.02 -0.09 0.02 0.00 0.07 -0.28 -0.07 -0.01 3 6 -0.04 -0.07 0.01 0.01 0.00 0.05 -0.08 0.08 0.00 4 6 -0.01 -0.07 -0.22 0.01 -0.01 -0.13 0.05 0.03 0.00 5 6 -0.01 0.01 0.29 0.00 0.00 -0.05 0.03 0.13 -0.03 6 6 0.00 0.01 -0.03 -0.01 0.01 0.04 0.08 0.23 0.01 7 1 -0.01 0.02 -0.51 -0.02 0.02 -0.36 -0.17 0.31 -0.04 8 6 -0.05 0.23 -0.24 0.03 -0.06 0.07 -0.02 -0.08 0.05 9 8 0.07 -0.10 0.00 -0.01 0.02 -0.01 -0.02 0.03 0.01 10 1 -0.01 0.13 -0.23 0.01 -0.04 0.02 -0.03 0.04 0.14 11 8 0.00 -0.03 0.10 0.00 0.02 -0.02 -0.03 -0.02 -0.04 12 7 -0.03 -0.05 0.13 -0.06 -0.03 0.13 0.24 -0.29 0.04 13 8 0.05 0.03 -0.01 0.03 0.01 -0.03 0.18 0.28 0.18 14 8 -0.02 0.02 -0.05 0.01 0.02 -0.03 -0.27 -0.18 -0.20 15 1 -0.16 -0.04 0.53 0.03 0.00 -0.24 0.06 0.04 -0.02 16 1 0.00 0.08 0.18 0.04 -0.02 -0.60 -0.33 0.13 0.02 17 1 -0.02 0.00 -0.01 -0.03 0.00 -0.61 0.18 -0.12 0.01 22 23 24 A A A Frequencies -- 909.7046 978.0904 1006.0736 Red. masses -- 1.4558 1.3671 1.3009 Frc consts -- 0.7098 0.7706 0.7758 IR Inten -- 0.6033 2.1967 0.9514 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.01 -0.06 0.00 0.00 0.11 2 6 0.00 0.00 -0.05 0.01 0.01 -0.07 0.00 0.00 -0.10 3 6 0.01 0.00 -0.10 0.00 -0.01 0.10 0.00 0.00 0.04 4 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 5 6 0.00 0.00 -0.07 0.00 -0.01 -0.03 0.00 0.00 0.00 6 6 0.00 -0.01 0.10 0.00 -0.01 0.10 0.00 0.00 -0.06 7 1 -0.04 0.01 -0.60 -0.03 0.00 -0.56 0.04 -0.01 0.38 8 6 0.01 -0.03 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 9 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 11 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.01 0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 13 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.05 0.03 0.60 0.04 -0.02 -0.60 0.05 -0.02 -0.30 16 1 0.00 0.00 0.33 0.00 0.01 0.43 -0.01 -0.01 0.58 17 1 0.01 0.00 -0.37 0.00 0.01 0.33 0.01 0.01 -0.63 25 26 27 A A A Frequencies -- 1067.1648 1093.7136 1143.1725 Red. masses -- 2.6216 5.6927 2.5311 Frc consts -- 1.7591 4.0121 1.9489 IR Inten -- 7.1463 14.4265 88.0278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.19 0.00 -0.06 0.11 0.00 0.07 0.02 0.00 2 6 -0.17 -0.09 0.00 0.16 0.08 0.01 -0.04 0.02 0.00 3 6 0.05 -0.14 -0.01 -0.07 -0.22 -0.01 0.07 -0.04 -0.01 4 6 0.04 -0.01 0.01 -0.15 0.30 -0.01 -0.04 0.06 0.00 5 6 0.07 -0.02 0.00 0.21 0.15 0.01 -0.17 0.01 -0.01 6 6 0.12 0.08 0.01 -0.09 -0.26 -0.01 -0.03 -0.08 0.00 7 1 0.53 -0.03 -0.05 -0.34 -0.19 0.07 0.07 -0.12 -0.03 8 6 0.02 0.00 -0.04 0.07 -0.05 -0.05 -0.13 0.04 0.11 9 8 -0.03 0.02 0.04 -0.06 0.05 0.07 0.08 -0.10 -0.13 10 1 -0.01 -0.01 -0.01 -0.05 0.02 0.04 -0.04 0.21 0.23 11 8 -0.01 -0.02 -0.01 -0.05 -0.06 -0.05 0.04 0.07 0.04 12 7 -0.01 0.01 0.00 0.03 -0.05 0.02 0.01 -0.01 0.01 13 8 -0.01 0.00 -0.01 0.07 0.04 0.04 0.00 0.00 0.00 14 8 0.00 0.01 0.00 -0.04 -0.09 -0.05 0.00 -0.01 -0.01 15 1 0.50 -0.28 0.06 0.21 -0.30 0.07 0.62 -0.18 0.07 16 1 -0.13 -0.33 -0.02 0.08 0.41 -0.01 -0.09 0.25 -0.02 17 1 0.01 0.34 0.03 0.15 0.30 0.00 0.40 0.32 0.01 28 29 30 A A A Frequencies -- 1176.4344 1197.6047 1223.2511 Red. masses -- 2.0556 1.1158 1.8034 Frc consts -- 1.6762 0.9429 1.5899 IR Inten -- 4.7814 6.0227 182.4667 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.00 -0.04 -0.04 0.00 -0.07 0.00 0.00 2 6 -0.08 0.05 0.00 -0.02 0.06 0.00 0.00 0.01 0.00 3 6 0.02 -0.10 0.00 0.03 0.00 0.00 -0.04 -0.04 0.00 4 6 0.19 -0.13 0.02 0.01 -0.01 0.00 0.05 0.00 0.01 5 6 0.05 0.05 0.00 0.00 -0.02 0.00 0.15 0.05 -0.02 6 6 -0.08 0.02 -0.01 0.01 0.00 0.00 0.05 0.00 0.00 7 1 -0.62 0.19 0.05 0.22 -0.06 -0.01 0.09 -0.01 0.00 8 6 0.02 -0.02 0.00 0.01 0.00 -0.01 -0.07 0.01 0.05 9 8 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 -0.09 -0.09 10 1 -0.01 0.01 0.01 0.02 -0.06 -0.07 -0.23 0.48 0.61 11 8 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.04 0.03 12 7 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.05 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 14 8 0.02 0.04 0.02 0.00 0.01 0.00 0.00 0.01 0.00 15 1 -0.07 -0.09 -0.02 0.36 -0.09 0.02 -0.37 0.04 -0.03 16 1 -0.19 0.49 0.01 -0.16 0.64 0.00 -0.01 0.03 0.01 17 1 0.33 0.29 -0.01 -0.43 -0.41 -0.01 -0.29 -0.20 -0.01 31 32 33 A A A Frequencies -- 1302.8773 1366.7760 1392.8885 Red. masses -- 1.5113 7.1761 3.1022 Frc consts -- 1.5115 7.8983 3.5461 IR Inten -- 1.9169 7.1526 57.9899 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 -0.19 -0.18 -0.01 0.01 -0.04 0.00 2 6 -0.02 -0.02 0.00 -0.06 0.30 0.00 0.01 -0.01 0.00 3 6 0.02 -0.05 0.00 0.25 -0.07 0.01 0.03 0.03 0.00 4 6 0.09 0.04 0.00 -0.25 -0.25 0.00 0.00 -0.07 0.00 5 6 -0.08 0.13 0.00 -0.06 0.30 0.00 -0.11 0.01 0.01 6 6 0.00 -0.05 0.00 0.30 -0.08 0.00 -0.06 0.02 0.00 7 1 0.64 -0.26 -0.02 -0.40 0.13 0.05 0.25 -0.08 -0.01 8 6 -0.01 -0.01 0.02 0.02 -0.02 0.01 0.26 -0.06 -0.14 9 8 0.02 0.02 0.01 0.00 0.01 0.01 -0.10 -0.02 0.02 10 1 0.07 -0.13 -0.19 0.01 -0.02 -0.05 -0.27 0.46 0.62 11 8 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 0.05 0.05 12 7 -0.01 0.00 0.01 0.00 0.00 -0.02 -0.10 0.11 -0.03 13 8 -0.01 0.00 -0.01 0.02 -0.01 0.01 0.09 0.00 0.05 14 8 0.00 -0.01 0.00 -0.01 0.03 0.01 -0.01 -0.08 -0.03 15 1 -0.58 0.11 -0.04 0.02 -0.01 -0.03 0.08 0.02 -0.01 16 1 -0.08 0.18 0.01 0.13 -0.46 0.00 -0.02 0.12 0.00 17 1 0.15 0.11 0.01 0.12 0.11 0.01 0.21 0.15 0.01 34 35 36 A A A Frequencies -- 1409.2056 1488.5439 1528.1795 Red. masses -- 7.4635 2.2566 2.6358 Frc consts -- 8.7325 2.9460 3.6267 IR Inten -- 269.7532 11.7772 1.7090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.00 -0.15 -0.05 0.00 0.06 0.12 0.00 2 6 -0.02 0.02 0.00 0.05 -0.12 0.00 -0.11 -0.02 0.00 3 6 -0.04 -0.03 0.00 0.13 0.04 0.00 0.16 -0.08 0.01 4 6 0.10 -0.05 0.01 -0.12 0.03 -0.01 0.02 0.16 0.00 5 6 0.07 0.01 -0.01 0.07 -0.13 0.00 -0.15 -0.10 0.00 6 6 0.06 -0.02 0.00 0.04 0.09 0.00 0.12 -0.07 0.00 7 1 -0.29 0.09 0.01 -0.04 0.14 0.00 -0.55 0.13 0.01 8 6 -0.22 0.05 0.12 -0.04 0.02 0.00 0.06 -0.01 -0.04 9 8 0.08 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 10 1 0.20 -0.32 -0.46 0.02 -0.03 -0.03 -0.03 0.05 0.08 11 8 0.02 -0.03 -0.03 0.01 0.00 0.00 0.00 0.02 0.01 12 7 -0.29 0.36 -0.05 -0.01 0.00 -0.01 0.01 0.01 0.02 13 8 0.24 0.00 0.14 0.03 0.00 0.02 -0.01 0.00 -0.01 14 8 -0.03 -0.28 -0.10 0.00 0.00 0.00 0.00 -0.02 -0.01 15 1 -0.01 -0.03 -0.02 -0.32 0.18 -0.02 -0.51 0.10 -0.03 16 1 0.00 -0.09 0.00 -0.14 0.65 0.00 -0.14 0.02 0.00 17 1 -0.20 -0.14 -0.01 0.33 0.42 0.01 -0.39 -0.28 -0.01 37 38 39 A A A Frequencies -- 1627.2985 1641.7900 1671.2974 Red. masses -- 7.1455 7.5123 8.0680 Frc consts -- 11.1486 11.9305 13.2777 IR Inten -- 57.5215 141.7479 48.6505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.27 0.00 -0.17 0.04 0.00 0.24 0.17 0.00 2 6 -0.04 0.36 0.00 0.15 -0.21 0.00 -0.12 -0.10 0.00 3 6 0.02 -0.15 0.00 -0.24 0.14 -0.01 0.27 0.03 0.01 4 6 0.09 0.20 0.00 0.10 -0.05 0.00 -0.30 -0.21 -0.02 5 6 0.04 -0.28 0.00 -0.16 0.12 0.00 0.19 0.11 0.00 6 6 -0.08 0.16 0.00 0.29 -0.10 0.00 -0.27 -0.01 0.00 7 1 0.26 0.07 0.00 -0.40 0.12 0.01 0.30 -0.20 0.00 8 6 -0.01 0.00 -0.02 0.05 0.00 0.00 -0.02 0.00 0.02 9 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.03 -0.01 0.02 0.04 0.00 -0.01 -0.01 11 8 0.01 0.02 0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 12 7 0.17 0.18 0.16 0.25 0.22 0.20 0.22 0.23 0.16 13 8 -0.12 -0.02 -0.07 -0.17 -0.04 -0.10 -0.11 -0.04 -0.07 14 8 -0.04 -0.14 -0.06 -0.04 -0.14 -0.07 -0.05 -0.13 -0.06 15 1 -0.09 -0.14 -0.01 0.30 0.01 0.01 -0.27 0.20 -0.03 16 1 0.17 -0.46 0.00 0.02 0.38 0.01 -0.18 0.06 -0.01 17 1 0.34 0.11 0.00 0.00 0.23 0.00 -0.21 -0.27 -0.01 40 41 42 A A A Frequencies -- 1837.6624 3204.1397 3217.6024 Red. masses -- 10.5153 1.0872 1.0921 Frc consts -- 20.9220 6.5763 6.6618 IR Inten -- 291.5607 2.2942 8.2147 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.04 0.04 0.00 -0.03 0.03 0.00 2 6 0.00 0.01 0.00 0.05 0.01 0.00 -0.06 -0.02 0.00 3 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.05 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.02 0.00 0.00 -0.02 0.00 -0.01 -0.04 0.00 7 1 0.05 0.02 -0.02 0.07 0.24 0.00 0.13 0.43 0.00 8 6 0.31 0.56 0.38 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.01 -0.06 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.13 0.28 0.35 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.18 -0.35 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 12 7 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 0.03 0.10 0.00 -0.04 -0.15 0.00 16 1 0.00 -0.01 0.00 -0.61 -0.15 -0.01 0.70 0.17 0.01 17 1 0.03 0.01 0.00 0.50 -0.53 0.00 0.33 -0.36 0.00 43 44 45 A A A Frequencies -- 3228.3534 3245.7795 3688.4709 Red. masses -- 1.0949 1.0932 1.0640 Frc consts -- 6.7233 6.7856 8.5284 IR Inten -- 4.8486 1.1954 77.8693 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.02 0.08 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.25 0.82 0.00 0.01 0.04 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.02 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.94 0.33 0.03 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.03 0.10 0.00 -0.25 -0.94 0.01 0.00 0.00 0.00 16 1 -0.18 -0.05 0.00 -0.19 -0.05 0.00 0.00 0.00 0.00 17 1 -0.32 0.34 0.00 -0.03 0.04 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 167.02186 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1523.199148 1702.297625 2970.697802 X 0.999623 -0.026753 -0.006151 Y 0.026738 0.999640 -0.002418 Z 0.006213 0.002253 0.999978 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05686 0.05088 0.02916 Rotational constants (GHZ): 1.18484 1.06018 0.60751 Zero-point vibrational energy 309945.9 (Joules/Mol) 74.07886 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 55.27 140.01 167.90 246.93 277.73 (Kelvin) 376.04 477.77 529.56 599.57 610.97 778.62 836.30 858.84 917.18 982.86 1017.93 1076.78 1128.39 1147.18 1162.03 1248.57 1308.86 1407.25 1447.51 1535.41 1573.61 1644.77 1692.62 1723.08 1759.98 1874.55 1966.48 2004.05 2027.53 2141.68 2198.71 2341.32 2362.17 2404.62 2643.98 4610.04 4629.41 4644.87 4669.95 5306.88 Zero-point correction= 0.118052 (Hartree/Particle) Thermal correction to Energy= 0.127737 Thermal correction to Enthalpy= 0.128681 Thermal correction to Gibbs Free Energy= 0.081937 Sum of electronic and zero-point Energies= -625.189997 Sum of electronic and thermal Energies= -625.180312 Sum of electronic and thermal Enthalpies= -625.179368 Sum of electronic and thermal Free Energies= -625.226113 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.156 35.949 98.382 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.247 Rotational 0.889 2.981 30.422 Vibrational 78.379 29.988 26.713 Vibration 1 0.594 1.982 5.339 Vibration 2 0.603 1.951 3.508 Vibration 3 0.608 1.936 3.154 Vibration 4 0.626 1.877 2.418 Vibration 5 0.635 1.850 2.198 Vibration 6 0.669 1.743 1.653 Vibration 7 0.714 1.611 1.250 Vibration 8 0.741 1.538 1.088 Vibration 9 0.780 1.434 0.903 Vibration 10 0.787 1.417 0.876 Vibration 11 0.896 1.159 0.563 Vibration 12 0.938 1.072 0.483 Vibration 13 0.955 1.038 0.455 Q Log10(Q) Ln(Q) Total Bot 0.205006D-37 -37.688234 -86.780367 Total V=0 0.409148D+17 16.611880 38.250267 Vib (Bot) 0.243208D-51 -51.614021 -118.845676 Vib (Bot) 1 0.538639D+01 0.731298 1.683875 Vib (Bot) 2 0.211011D+01 0.324306 0.746742 Vib (Bot) 3 0.175253D+01 0.243665 0.561059 Vib (Bot) 4 0.117359D+01 0.069515 0.160063 Vib (Bot) 5 0.103566D+01 0.015216 0.035037 Vib (Bot) 6 0.742648D+00 -0.129217 -0.297533 Vib (Bot) 7 0.561958D+00 -0.250296 -0.576328 Vib (Bot) 8 0.495299D+00 -0.305133 -0.702594 Vib (Bot) 9 0.422415D+00 -0.374261 -0.861768 Vib (Bot) 10 0.412026D+00 -0.385076 -0.886670 Vib (Bot) 11 0.292440D+00 -0.533963 -1.229496 Vib (Bot) 12 0.261828D+00 -0.581985 -1.340069 Vib (Bot) 13 0.250941D+00 -0.600428 -1.382537 Vib (V=0) 0.485392D+03 2.686093 6.184958 Vib (V=0) 1 0.590955D+01 0.771554 1.776569 Vib (V=0) 2 0.266854D+01 0.426274 0.981533 Vib (V=0) 3 0.232246D+01 0.365948 0.842626 Vib (V=0) 4 0.177566D+01 0.249359 0.574171 Vib (V=0) 5 0.165004D+01 0.217494 0.500798 Vib (V=0) 6 0.139528D+01 0.144661 0.333095 Vib (V=0) 7 0.125219D+01 0.097672 0.224898 Vib (V=0) 8 0.120379D+01 0.080551 0.185475 Vib (V=0) 9 0.115455D+01 0.062412 0.143710 Vib (V=0) 10 0.114789D+01 0.059901 0.137928 Vib (V=0) 11 0.107924D+01 0.033119 0.076259 Vib (V=0) 12 0.106441D+01 0.027107 0.062417 Vib (V=0) 13 0.105944D+01 0.025076 0.057739 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.848428D+08 7.928615 18.256311 Rotational 0.993509D+06 5.997172 13.808998 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013190 -0.000006949 -0.000001285 2 6 0.000010003 0.000012823 0.000003728 3 6 -0.000022036 -0.000002575 0.000017235 4 6 0.000005823 -0.000006479 0.000011294 5 6 0.000044569 -0.000013068 0.000054332 6 6 -0.000021917 0.000005313 -0.000035892 7 1 -0.000000078 0.000001660 0.000005543 8 6 0.000044687 -0.000059184 -0.000002986 9 8 -0.000040527 0.000033533 -0.000021669 10 1 -0.000021127 -0.000003290 0.000004951 11 8 -0.000001503 0.000018791 -0.000010990 12 7 -0.000021076 0.000019913 -0.000062564 13 8 -0.000006040 0.000008448 0.000009023 14 8 0.000010208 -0.000016698 0.000034293 15 1 0.000009851 0.000007355 -0.000004128 16 1 -0.000001273 -0.000005113 -0.000003827 17 1 -0.000002754 0.000005519 0.000002941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062564 RMS 0.000022095 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067333 RMS 0.000014109 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 --- 0.00188 0.00802 0.01750 0.01803 0.01903 Eigenvalues --- 0.02078 0.02102 0.02256 0.02603 0.02714 Eigenvalues --- 0.02777 0.03324 0.06792 0.11083 0.11376 Eigenvalues --- 0.11645 0.12492 0.12642 0.15364 0.17230 Eigenvalues --- 0.18743 0.19130 0.19228 0.19713 0.23401 Eigenvalues --- 0.24252 0.24995 0.27268 0.33871 0.35625 Eigenvalues --- 0.36276 0.36529 0.36703 0.36934 0.38611 Eigenvalues --- 0.41886 0.43345 0.45573 0.47369 0.49512 Eigenvalues --- 0.49699 0.51696 0.61575 0.78305 0.89284 Angle between quadratic step and forces= 67.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040493 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63675 0.00000 0.00000 0.00003 0.00003 2.63678 R2 2.63610 -0.00001 0.00000 -0.00002 -0.00002 2.63608 R3 2.05200 0.00000 0.00000 0.00001 0.00001 2.05200 R4 2.63406 0.00000 0.00000 -0.00003 -0.00003 2.63403 R5 2.05167 0.00000 0.00000 0.00000 0.00000 2.05167 R6 2.63032 0.00001 0.00000 0.00004 0.00004 2.63035 R7 2.04751 0.00000 0.00000 -0.00001 -0.00001 2.04749 R8 2.64897 0.00000 0.00000 -0.00005 -0.00005 2.64892 R9 2.78510 -0.00002 0.00000 -0.00014 -0.00014 2.78497 R10 2.64234 0.00002 0.00000 0.00007 0.00007 2.64240 R11 2.83526 0.00000 0.00000 0.00004 0.00004 2.83529 R12 2.05039 -0.00001 0.00000 -0.00002 -0.00002 2.05037 R13 2.54951 -0.00007 0.00000 -0.00016 -0.00016 2.54935 R14 2.28680 0.00002 0.00000 0.00002 0.00002 2.28681 R15 1.84448 -0.00002 0.00000 -0.00003 -0.00003 1.84445 R16 2.32214 0.00000 0.00000 0.00001 0.00001 2.32215 R17 2.32349 0.00004 0.00000 0.00006 0.00006 2.32356 A1 2.09639 0.00001 0.00000 0.00005 0.00005 2.09644 A2 2.09780 -0.00001 0.00000 -0.00006 -0.00006 2.09774 A3 2.08899 0.00000 0.00000 0.00001 0.00001 2.08900 A4 2.09280 0.00001 0.00000 0.00003 0.00003 2.09283 A5 2.10208 -0.00001 0.00000 -0.00007 -0.00007 2.10200 A6 2.08822 0.00000 0.00000 0.00005 0.00005 2.08827 A7 2.08227 -0.00001 0.00000 -0.00007 -0.00007 2.08220 A8 2.12421 0.00001 0.00000 0.00013 0.00013 2.12434 A9 2.07653 0.00000 0.00000 -0.00006 -0.00006 2.07647 A10 2.12660 0.00001 0.00000 0.00005 0.00005 2.12666 A11 2.04192 0.00000 0.00000 0.00011 0.00011 2.04202 A12 2.11214 -0.00001 0.00000 -0.00017 -0.00017 2.11197 A13 2.05686 0.00000 0.00000 0.00002 0.00002 2.05689 A14 2.18608 0.00004 0.00000 0.00010 0.00010 2.18617 A15 2.03952 -0.00004 0.00000 -0.00011 -0.00011 2.03941 A16 2.11087 -0.00001 0.00000 -0.00008 -0.00008 2.11079 A17 2.10766 0.00001 0.00000 0.00004 0.00004 2.10770 A18 2.06461 0.00000 0.00000 0.00004 0.00004 2.06465 A19 1.96089 -0.00001 0.00000 -0.00010 -0.00010 1.96079 A20 2.15821 0.00000 0.00000 0.00001 0.00001 2.15822 A21 2.16018 0.00001 0.00000 0.00009 0.00009 2.16026 A22 1.85854 -0.00001 0.00000 0.00000 0.00000 1.85854 A23 2.04812 0.00000 0.00000 -0.00001 -0.00001 2.04812 A24 2.04837 0.00001 0.00000 0.00005 0.00005 2.04841 A25 2.18589 -0.00001 0.00000 -0.00004 -0.00004 2.18585 D1 0.01556 0.00000 0.00000 0.00000 0.00000 0.01556 D2 -3.14057 0.00000 0.00000 0.00009 0.00009 -3.14048 D3 -3.12950 0.00000 0.00000 0.00014 0.00014 -3.12936 D4 -0.00245 0.00000 0.00000 0.00023 0.00023 -0.00221 D5 -0.00026 0.00000 0.00000 0.00010 0.00010 -0.00016 D6 3.13029 0.00000 0.00000 0.00011 0.00011 3.13040 D7 -3.13840 0.00000 0.00000 -0.00004 -0.00004 -3.13844 D8 -0.00785 0.00000 0.00000 -0.00003 -0.00003 -0.00788 D9 -0.00400 0.00000 0.00000 -0.00006 -0.00006 -0.00407 D10 3.11737 -0.00001 0.00000 -0.00017 -0.00017 3.11720 D11 -3.13117 0.00000 0.00000 -0.00015 -0.00015 -3.13133 D12 -0.00980 -0.00001 0.00000 -0.00026 -0.00026 -0.01006 D13 -0.02329 0.00000 0.00000 0.00003 0.00003 -0.02326 D14 3.04267 -0.00001 0.00000 -0.00013 -0.00013 3.04254 D15 3.13797 0.00000 0.00000 0.00013 0.00013 3.13809 D16 -0.07926 -0.00001 0.00000 -0.00003 -0.00003 -0.07929 D17 0.03782 0.00001 0.00000 0.00007 0.00007 0.03789 D18 -3.06145 0.00001 0.00000 -0.00006 -0.00006 -3.06151 D19 -3.02513 0.00001 0.00000 0.00022 0.00022 -3.02491 D20 0.15879 0.00001 0.00000 0.00009 0.00009 0.15888 D21 -2.54253 0.00002 0.00000 0.00000 0.00000 -2.54253 D22 0.55817 0.00001 0.00000 0.00000 0.00000 0.55817 D23 0.52410 0.00001 0.00000 -0.00014 -0.00014 0.52395 D24 -2.65839 0.00000 0.00000 -0.00014 -0.00014 -2.65853 D25 -0.02576 -0.00001 0.00000 -0.00013 -0.00013 -0.02589 D26 3.12661 0.00000 0.00000 -0.00014 -0.00014 3.12647 D27 3.07709 0.00000 0.00000 -0.00001 -0.00001 3.07708 D28 -0.05372 0.00000 0.00000 -0.00002 -0.00002 -0.05374 D29 0.82036 0.00001 0.00000 0.00090 0.00090 0.82126 D30 -2.41316 0.00001 0.00000 0.00089 0.00089 -2.41227 D31 -2.27928 0.00001 0.00000 0.00077 0.00077 -2.27851 D32 0.77038 0.00001 0.00000 0.00076 0.00076 0.77114 D33 -3.12048 -0.00001 0.00000 -0.00025 -0.00025 -3.12073 D34 0.11317 0.00000 0.00000 -0.00024 -0.00024 0.11293 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001374 0.001800 YES RMS Displacement 0.000405 0.001200 YES Predicted change in Energy=-4.481449D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3953 -DE/DX = 0.0 ! ! R2 R(1,6) 1.395 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0859 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3939 -DE/DX = 0.0 ! ! R5 R(2,16) 1.0857 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3919 -DE/DX = 0.0 ! ! R7 R(3,15) 1.0835 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4018 -DE/DX = 0.0 ! ! R9 R(4,12) 1.4738 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3983 -DE/DX = 0.0 ! ! R11 R(5,8) 1.5004 -DE/DX = 0.0 ! ! R12 R(6,7) 1.085 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3491 -DE/DX = -0.0001 ! ! R14 R(8,11) 1.2101 -DE/DX = 0.0 ! ! R15 R(9,10) 0.9761 -DE/DX = 0.0 ! ! R16 R(12,13) 1.2288 -DE/DX = 0.0 ! ! R17 R(12,14) 1.2295 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1145 -DE/DX = 0.0 ! ! A2 A(2,1,17) 120.195 -DE/DX = 0.0 ! ! A3 A(6,1,17) 119.6902 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9086 -DE/DX = 0.0 ! ! A5 A(1,2,16) 120.44 -DE/DX = 0.0 ! ! A6 A(3,2,16) 119.6462 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3054 -DE/DX = 0.0 ! ! A8 A(2,3,15) 121.7081 -DE/DX = 0.0 ! ! A9 A(4,3,15) 118.9765 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.8453 -DE/DX = 0.0 ! ! A11 A(3,4,12) 116.9932 -DE/DX = 0.0 ! ! A12 A(5,4,12) 121.0167 -DE/DX = 0.0 ! ! A13 A(4,5,6) 117.8495 -DE/DX = 0.0 ! ! A14 A(4,5,8) 125.2529 -DE/DX = 0.0 ! ! A15 A(6,5,8) 116.856 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.9438 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.7599 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.2933 -DE/DX = 0.0 ! ! A19 A(5,8,9) 112.3505 -DE/DX = 0.0 ! ! A20 A(5,8,11) 123.6562 -DE/DX = 0.0 ! ! A21 A(9,8,11) 123.7689 -DE/DX = 0.0 ! ! A22 A(8,9,10) 106.4866 -DE/DX = 0.0 ! ! A23 A(4,12,13) 117.3488 -DE/DX = 0.0 ! ! A24 A(4,12,14) 117.3628 -DE/DX = 0.0 ! ! A25 A(13,12,14) 125.2421 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8915 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) -179.9415 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) -179.3073 -DE/DX = 0.0 ! ! D4 D(17,1,2,16) -0.1403 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0148 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.3523 -DE/DX = 0.0 ! ! D7 D(17,1,6,5) -179.817 -DE/DX = 0.0 ! ! D8 D(17,1,6,7) -0.4499 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.2294 -DE/DX = 0.0 ! ! D10 D(1,2,3,15) 178.6122 -DE/DX = 0.0 ! ! D11 D(16,2,3,4) -179.4031 -DE/DX = 0.0 ! ! D12 D(16,2,3,15) -0.5615 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.3343 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) 174.3323 -DE/DX = 0.0 ! ! D15 D(15,3,4,5) 179.7922 -DE/DX = 0.0 ! ! D16 D(15,3,4,12) -4.5412 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 2.1669 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) -175.4081 -DE/DX = 0.0 ! ! D19 D(12,4,5,6) -173.3271 -DE/DX = 0.0 ! ! D20 D(12,4,5,8) 9.0979 -DE/DX = 0.0 ! ! D21 D(3,4,12,13) -145.6763 -DE/DX = 0.0 ! ! D22 D(3,4,12,14) 31.9807 -DE/DX = 0.0 ! ! D23 D(5,4,12,13) 30.0284 -DE/DX = 0.0 ! ! D24 D(5,4,12,14) -152.3145 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) -1.476 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 179.1417 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 176.3044 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) -3.0779 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) 47.0034 -DE/DX = 0.0 ! ! D30 D(4,5,8,11) -138.264 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) -130.5932 -DE/DX = 0.0 ! ! D32 D(6,5,8,11) 44.1393 -DE/DX = 0.0 ! ! D33 D(5,8,9,10) -178.7903 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 15 minutes 8.2 seconds. File lengths (MBytes): RWF= 82 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Jun 28 06:07:36 2018.