Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-5066/610742/Gau-9441.inp" -scrdir="/scratch/webmo-5066/610742/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 9442. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 14-Apr-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- C6H7O2N ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 O 5 B5 4 A4 3 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 C 2 B8 3 A7 4 D6 0 O 9 B9 2 A8 3 D7 0 H 9 B10 2 A9 3 D8 0 N 1 B11 2 A10 3 D9 0 H 12 B12 1 A11 2 D10 0 H 12 B13 1 A12 2 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.52291 B2 1.34891 B3 1.34406 B4 1.31327 B5 1.31413 B6 1.10373 B7 1.10379 B8 1.3581 B9 1.20569 B10 1.11315 B11 1.46336 B12 1.01951 B13 1.02073 B14 1.11516 B15 1.1181 A1 118.16288 A2 134.43167 A3 128.93927 A4 177.55569 A5 117.10149 A6 113.49849 A7 123.35063 A8 130.04561 A9 114.57437 A10 111.70802 A11 131.74344 A12 83.94639 A13 112.63056 A14 108.98058 D1 -179.66043 D2 0.46391 D3 177.21438 D4 -179.70541 D5 0.65632 D6 0.82084 D7 -0.68419 D8 179.44751 D9 52.36187 D10 -18.9397 D11 44.8971 D12 172.1305 D13 -70.64131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5229 estimate D2E/DX2 ! ! R2 R(1,12) 1.4634 estimate D2E/DX2 ! ! R3 R(1,15) 1.1152 estimate D2E/DX2 ! ! R4 R(1,16) 1.1181 estimate D2E/DX2 ! ! R5 R(2,3) 1.3489 estimate D2E/DX2 ! ! R6 R(2,9) 1.3581 estimate D2E/DX2 ! ! R7 R(3,4) 1.3441 estimate D2E/DX2 ! ! R8 R(3,8) 1.1038 estimate D2E/DX2 ! ! R9 R(4,5) 1.3133 estimate D2E/DX2 ! ! R10 R(4,7) 1.1037 estimate D2E/DX2 ! ! R11 R(5,6) 1.3141 estimate D2E/DX2 ! ! R12 R(9,10) 1.2057 estimate D2E/DX2 ! ! R13 R(9,11) 1.1131 estimate D2E/DX2 ! ! R14 R(12,13) 1.0195 estimate D2E/DX2 ! ! R15 R(12,14) 1.0207 estimate D2E/DX2 ! ! A1 A(2,1,12) 111.708 estimate D2E/DX2 ! ! A2 A(2,1,15) 112.6306 estimate D2E/DX2 ! ! A3 A(2,1,16) 108.9806 estimate D2E/DX2 ! ! A4 A(12,1,15) 106.466 estimate D2E/DX2 ! ! A5 A(12,1,16) 110.9922 estimate D2E/DX2 ! ! A6 A(15,1,16) 105.914 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.1629 estimate D2E/DX2 ! ! A8 A(1,2,9) 118.4848 estimate D2E/DX2 ! ! A9 A(3,2,9) 123.3506 estimate D2E/DX2 ! ! A10 A(2,3,4) 134.4317 estimate D2E/DX2 ! ! A11 A(2,3,8) 113.4985 estimate D2E/DX2 ! ! A12 A(4,3,8) 112.0692 estimate D2E/DX2 ! ! A13 A(3,4,5) 128.9393 estimate D2E/DX2 ! ! A14 A(3,4,7) 117.1015 estimate D2E/DX2 ! ! A15 A(5,4,7) 113.959 estimate D2E/DX2 ! ! A16 A(2,9,10) 130.0456 estimate D2E/DX2 ! ! A17 A(2,9,11) 114.5744 estimate D2E/DX2 ! ! A18 A(10,9,11) 115.3799 estimate D2E/DX2 ! ! A19 A(1,12,13) 131.7434 estimate D2E/DX2 ! ! A20 A(1,12,14) 83.9464 estimate D2E/DX2 ! ! A21 A(13,12,14) 75.1112 estimate D2E/DX2 ! ! A22 L(4,5,6,9,-1) 182.4426 estimate D2E/DX2 ! ! A23 L(4,5,6,9,-2) 179.9054 estimate D2E/DX2 ! ! D1 D(12,1,2,3) 52.3619 estimate D2E/DX2 ! ! D2 D(12,1,2,9) -128.0955 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 172.1305 estimate D2E/DX2 ! ! D4 D(15,1,2,9) -8.3269 estimate D2E/DX2 ! ! D5 D(16,1,2,3) -70.6413 estimate D2E/DX2 ! ! D6 D(16,1,2,9) 108.9013 estimate D2E/DX2 ! ! D7 D(2,1,12,13) -18.9397 estimate D2E/DX2 ! ! D8 D(2,1,12,14) 44.8971 estimate D2E/DX2 ! ! D9 D(15,1,12,13) -142.2752 estimate D2E/DX2 ! ! D10 D(15,1,12,14) -78.4384 estimate D2E/DX2 ! ! D11 D(16,1,12,13) 102.9118 estimate D2E/DX2 ! ! D12 D(16,1,12,14) 166.7486 estimate D2E/DX2 ! ! D13 D(1,2,3,4) -179.6604 estimate D2E/DX2 ! ! D14 D(1,2,3,8) 0.6563 estimate D2E/DX2 ! ! D15 D(9,2,3,4) 0.8208 estimate D2E/DX2 ! ! D16 D(9,2,3,8) -178.8624 estimate D2E/DX2 ! ! D17 D(1,2,9,10) 179.7985 estimate D2E/DX2 ! ! D18 D(1,2,9,11) -0.0698 estimate D2E/DX2 ! ! D19 D(3,2,9,10) -0.6842 estimate D2E/DX2 ! ! D20 D(3,2,9,11) 179.4475 estimate D2E/DX2 ! ! D21 D(2,3,4,5) 0.4639 estimate D2E/DX2 ! ! D22 D(2,3,4,7) -179.7054 estimate D2E/DX2 ! ! D23 D(8,3,4,5) -179.8495 estimate D2E/DX2 ! ! D24 D(8,3,4,7) -0.0189 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 72 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.522909 3 6 0 1.189211 0.000000 2.159567 4 6 0 1.565750 -0.005688 3.449797 5 6 0 0.816469 -0.021690 4.528218 6 8 0 0.113375 -0.040164 5.638291 7 1 0 2.649786 0.001312 3.657270 8 1 0 2.054948 0.011595 1.474935 9 6 0 -1.193655 0.009529 2.170621 10 8 0 -1.435306 0.008212 3.351849 11 1 0 -2.083306 0.017864 1.501632 12 7 0 0.830257 -1.076628 -0.541263 13 1 0 1.573406 -1.635994 -0.123851 14 1 0 0.364246 -1.645553 0.166591 15 1 0 -1.019606 -0.140929 -0.429100 16 1 0 0.350476 0.997525 -0.363658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522909 0.000000 3 C 2.465350 1.348909 0.000000 4 C 3.788497 2.482842 1.344064 0.000000 5 C 4.601288 3.114318 2.397898 1.313267 0.000000 6 O 5.639574 4.117140 3.641505 2.626802 1.314133 7 H 4.516303 3.402479 2.091984 1.103734 2.029811 8 H 2.529501 2.055541 1.103792 2.034624 3.295069 9 C 2.477196 1.358099 2.382910 3.041519 3.098360 10 O 3.646239 2.324906 2.882654 3.002687 2.540715 11 H 2.568147 2.083491 3.338048 4.136606 4.191716 12 N 1.463360 2.471692 2.929583 4.197192 5.178100 13 H 2.273196 2.804265 2.835151 3.927966 4.982036 14 H 1.693598 2.163358 2.712999 3.861634 4.676027 15 H 1.115161 2.206762 3.405867 4.663497 5.287759 16 H 1.118095 2.162643 2.839929 4.126230 5.018606 6 7 8 9 10 6 O 0.000000 7 H 3.218625 0.000000 8 H 4.594119 2.261974 0.000000 9 C 3.706148 4.120950 3.322259 0.000000 10 O 2.761987 4.096500 3.962914 1.205693 0.000000 11 H 4.684092 5.200885 4.138344 1.113146 1.960433 12 N 6.306748 4.701098 2.597912 3.553910 4.633138 13 H 6.154726 4.258667 2.345751 3.953350 4.882238 14 H 5.707864 4.485610 2.704880 3.030262 4.014871 15 H 6.173090 5.493915 3.619599 2.609882 3.806655 16 H 6.095606 4.737841 2.694013 3.127786 4.239427 11 12 13 14 15 11 H 0.000000 12 N 3.722927 0.000000 13 H 4.330010 1.019506 0.000000 14 H 3.246505 1.020735 1.243591 0.000000 15 H 2.210068 2.076080 3.008672 2.129269 0.000000 16 H 3.219059 2.136316 2.913501 2.695778 1.782550 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342547 0.306266 -0.378162 2 6 0 -0.828807 0.249432 -0.221280 3 6 0 -0.227517 -0.956632 -0.279740 4 6 0 1.044356 -1.379709 -0.180476 5 6 0 2.134452 -0.676642 0.024603 6 8 0 3.254522 -0.020924 0.230571 7 1 0 1.222579 -2.464485 -0.279103 8 1 0 -0.929751 -1.790619 -0.452041 9 6 0 -0.152329 1.412942 -0.039473 10 8 0 1.028055 1.608974 0.108720 11 1 0 -0.792813 2.323234 -0.023835 12 7 0 -3.017023 -0.607653 0.544472 13 1 0 -2.681297 -1.418531 1.063276 14 1 0 -2.361556 -0.228198 1.228778 15 1 0 -2.757009 1.321737 -0.176606 16 1 0 -2.607263 0.072097 -1.438930 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5040357 1.0109178 0.8199735 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 413.0117443599 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 7.82D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=64134385. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -437.856727918 A.U. after 18 cycles NFock= 18 Conv=0.91D-08 -V/T= 2.0085 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22534 -19.14617 -14.31961 -10.35326 -10.26171 Alpha occ. eigenvalues -- -10.24085 -10.24038 -10.23952 -10.20043 -1.05412 Alpha occ. eigenvalues -- -1.04093 -0.92719 -0.87076 -0.79832 -0.70839 Alpha occ. eigenvalues -- -0.66341 -0.60485 -0.53907 -0.50969 -0.49015 Alpha occ. eigenvalues -- -0.48366 -0.48149 -0.43328 -0.43119 -0.41829 Alpha occ. eigenvalues -- -0.41287 -0.40155 -0.37748 -0.34390 -0.33198 Alpha occ. eigenvalues -- -0.26914 -0.25505 -0.23176 Alpha virt. eigenvalues -- -0.09158 -0.08004 0.02648 0.06883 0.07980 Alpha virt. eigenvalues -- 0.08640 0.10829 0.11568 0.13386 0.15508 Alpha virt. eigenvalues -- 0.16330 0.18876 0.23204 0.26219 0.29322 Alpha virt. eigenvalues -- 0.31643 0.36622 0.43068 0.46739 0.47089 Alpha virt. eigenvalues -- 0.49975 0.52712 0.54623 0.55090 0.57588 Alpha virt. eigenvalues -- 0.58168 0.60294 0.60610 0.64965 0.65788 Alpha virt. eigenvalues -- 0.67348 0.70235 0.72053 0.72968 0.73929 Alpha virt. eigenvalues -- 0.77156 0.80564 0.81060 0.82652 0.83034 Alpha virt. eigenvalues -- 0.86299 0.89555 0.90202 0.92646 0.93135 Alpha virt. eigenvalues -- 0.93879 0.97561 0.98587 1.00370 1.01877 Alpha virt. eigenvalues -- 1.03144 1.06350 1.11278 1.14441 1.16367 Alpha virt. eigenvalues -- 1.22740 1.24053 1.28544 1.30249 1.36937 Alpha virt. eigenvalues -- 1.39433 1.40638 1.42560 1.51628 1.54490 Alpha virt. eigenvalues -- 1.57583 1.58737 1.61469 1.69409 1.71187 Alpha virt. eigenvalues -- 1.73242 1.76420 1.79959 1.81981 1.83244 Alpha virt. eigenvalues -- 1.84963 1.87339 1.89685 1.91965 1.93739 Alpha virt. eigenvalues -- 1.99278 2.00720 2.04019 2.07663 2.09902 Alpha virt. eigenvalues -- 2.12499 2.16032 2.20264 2.24401 2.27066 Alpha virt. eigenvalues -- 2.36382 2.40570 2.44222 2.48998 2.50250 Alpha virt. eigenvalues -- 2.56189 2.65151 2.67772 2.68846 2.69094 Alpha virt. eigenvalues -- 2.75284 2.82778 2.94979 2.96527 3.02245 Alpha virt. eigenvalues -- 3.17675 3.39162 3.71998 3.99326 4.07685 Alpha virt. eigenvalues -- 4.11461 4.20338 4.32521 4.37701 4.55911 Alpha virt. eigenvalues -- 4.72656 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.059210 0.329530 -0.057646 0.007665 0.000255 -0.000001 2 C 0.329530 5.251199 0.541003 -0.047801 -0.026170 0.000847 3 C -0.057646 0.541003 4.879158 0.460323 -0.019896 -0.001348 4 C 0.007665 -0.047801 0.460323 5.133336 0.435741 -0.070136 5 C 0.000255 -0.026170 -0.019896 0.435741 4.665744 0.486592 6 O -0.000001 0.000847 -0.001348 -0.070136 0.486592 8.021103 7 H -0.000100 0.004361 -0.009757 0.347469 -0.051580 -0.000241 8 H -0.013525 -0.046140 0.348856 -0.049861 0.006451 -0.000024 9 C -0.032963 0.277805 -0.039243 -0.020637 0.002588 0.000588 10 O 0.003814 -0.071234 -0.005682 -0.000638 0.043341 -0.017743 11 H -0.005429 -0.153614 0.010582 -0.000055 0.000424 -0.000066 12 N 0.309895 -0.063558 -0.015231 0.000608 -0.000035 -0.000000 13 H -0.035866 -0.001234 0.003463 0.000345 -0.000001 0.000000 14 H -0.094439 0.018357 -0.007152 -0.001507 -0.000067 0.000000 15 H 0.380878 -0.045950 0.005523 -0.000125 -0.000002 -0.000000 16 H 0.358244 -0.025815 -0.010427 -0.000330 -0.000005 -0.000000 7 8 9 10 11 12 1 C -0.000100 -0.013525 -0.032963 0.003814 -0.005429 0.309895 2 C 0.004361 -0.046140 0.277805 -0.071234 -0.153614 -0.063558 3 C -0.009757 0.348856 -0.039243 -0.005682 0.010582 -0.015231 4 C 0.347469 -0.049861 -0.020637 -0.000638 -0.000055 0.000608 5 C -0.051580 0.006451 0.002588 0.043341 0.000424 -0.000035 6 O -0.000241 -0.000024 0.000588 -0.017743 -0.000066 -0.000000 7 H 0.512720 -0.011970 0.000385 0.000325 0.000016 0.000018 8 H -0.011970 0.586973 0.007927 0.000038 -0.000210 0.011548 9 C 0.000385 0.007927 4.734329 0.531634 0.379190 0.002522 10 O 0.000325 0.000038 0.531634 8.000386 -0.067150 -0.000044 11 H 0.000016 -0.000210 0.379190 -0.067150 0.740065 0.000222 12 N 0.000018 0.011548 0.002522 -0.000044 0.000222 6.985244 13 H 0.000006 0.006775 0.000167 -0.000004 0.000021 0.296856 14 H 0.000009 -0.002482 0.003931 -0.000146 0.000176 0.247828 15 H 0.000002 0.000477 -0.002502 0.000022 0.011435 -0.036188 16 H 0.000000 0.000535 0.002099 -0.000080 0.000061 -0.043138 13 14 15 16 1 C -0.035866 -0.094439 0.380878 0.358244 2 C -0.001234 0.018357 -0.045950 -0.025815 3 C 0.003463 -0.007152 0.005523 -0.010427 4 C 0.000345 -0.001507 -0.000125 -0.000330 5 C -0.000001 -0.000067 -0.000002 -0.000005 6 O 0.000000 0.000000 -0.000000 -0.000000 7 H 0.000006 0.000009 0.000002 0.000000 8 H 0.006775 -0.002482 0.000477 0.000535 9 C 0.000167 0.003931 -0.002502 0.002099 10 O -0.000004 -0.000146 0.000022 -0.000080 11 H 0.000021 0.000176 0.011435 0.000061 12 N 0.296856 0.247828 -0.036188 -0.043138 13 H 0.495455 -0.075589 0.005986 -0.002227 14 H -0.075589 0.647220 -0.019926 0.015727 15 H 0.005986 -0.019926 0.566368 -0.039215 16 H -0.002227 0.015727 -0.039215 0.586804 Mulliken charges: 1 1 C -0.209522 2 C 0.058413 3 C -0.082526 4 C -0.194397 5 C 0.456618 6 O -0.419570 7 H 0.208338 8 H 0.154632 9 C 0.152180 10 O -0.416838 11 H 0.084334 12 N -0.696549 13 H 0.305845 14 H 0.268060 15 H 0.173216 16 H 0.157765 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.121460 2 C 0.058413 3 C 0.072106 4 C 0.013941 5 C 0.456618 6 O -0.419570 9 C 0.236514 10 O -0.416838 12 N -0.122644 Electronic spatial extent (au): = 1346.5505 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0442 Y= -3.1241 Z= -0.3198 Tot= 3.3095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.1793 YY= -47.3877 ZZ= -50.6805 XY= -6.9475 XZ= -0.2656 YZ= -0.9773 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.4301 YY= 8.3615 ZZ= 5.0686 XY= -6.9475 XZ= -0.2656 YZ= -0.9773 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 37.7216 YYY= -11.1855 ZZZ= 4.9577 XYY= -0.7292 XXY= -0.6688 XXZ= -8.9347 XZZ= -0.2250 YZZ= 0.5796 YYZ= 0.6459 XYZ= 2.4317 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1535.6160 YYYY= -361.3853 ZZZZ= -87.0953 XXXY= -36.1907 XXXZ= 27.8863 YYYX= -8.1379 YYYZ= -0.7313 ZZZX= -2.2806 ZZZY= -3.8691 XXYY= -253.3034 XXZZ= -214.7175 YYZZ= -77.6029 XXYZ= -4.8469 YYXZ= -7.0110 ZZXY= 10.4363 N-N= 4.130117443599D+02 E-N=-1.846900997096D+03 KE= 4.341759497910D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.027000517 0.046276885 -0.000180374 2 6 0.039385702 0.005676678 -0.038445013 3 6 0.012452598 0.002801977 -0.077808522 4 6 0.047212624 -0.000380025 0.059301169 5 6 -0.138853056 -0.002520615 0.180674613 6 8 0.114430686 0.002326946 -0.151994249 7 1 -0.008353642 0.000021137 0.002438165 8 1 -0.005962465 -0.000324436 0.004893892 9 6 -0.079215341 0.001163895 -0.014347141 10 8 0.009355628 -0.000281613 0.049490633 11 1 -0.000587408 -0.000013397 -0.004659402 12 7 -0.035922994 -0.050227428 0.000927951 13 1 0.050187090 0.046590831 -0.000181611 14 1 -0.038958243 -0.041989825 -0.019645230 15 1 0.011535788 -0.000173731 0.008094172 16 1 -0.003707483 -0.008947279 0.001440948 ------------------------------------------------------------------- Cartesian Forces: Max 0.180674613 RMS 0.051572839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.189648432 RMS 0.033491774 Search for a local minimum. Step number 1 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00463 0.00854 0.01800 0.02643 0.02643 Eigenvalues --- 0.02765 0.02796 0.02828 0.02828 0.02829 Eigenvalues --- 0.02829 0.03271 0.04951 0.06404 0.09903 Eigenvalues --- 0.13219 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21908 0.22000 0.22000 0.22000 Eigenvalues --- 0.24999 0.25000 0.30088 0.31758 0.32060 Eigenvalues --- 0.32269 0.33266 0.33273 0.36547 0.44221 Eigenvalues --- 0.44417 0.53334 0.55254 0.56304 0.63416 Eigenvalues --- 0.63639 1.02014 RFO step: Lambda=-1.39027863D-01 EMin= 4.62903219D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.618 Iteration 1 RMS(Cart)= 0.09226763 RMS(Int)= 0.00585259 Iteration 2 RMS(Cart)= 0.00543668 RMS(Int)= 0.00278501 Iteration 3 RMS(Cart)= 0.00006289 RMS(Int)= 0.00278476 Iteration 4 RMS(Cart)= 0.00000103 RMS(Int)= 0.00278476 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00278476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87788 0.00954 0.00000 0.01341 0.01341 2.89129 R2 2.76535 0.02655 0.00000 0.03252 0.03252 2.79787 R3 2.10735 -0.01364 0.00000 -0.01834 -0.01834 2.08901 R4 2.11289 -0.00961 0.00000 -0.01301 -0.01301 2.09988 R5 2.54907 0.02671 0.00000 0.02387 0.02387 2.57294 R6 2.56644 0.07646 0.00000 0.07027 0.07027 2.63671 R7 2.53991 0.09084 0.00000 0.07996 0.07996 2.61987 R8 2.08586 -0.00772 0.00000 -0.01011 -0.01011 2.07576 R9 2.48171 0.03749 0.00000 0.02987 0.02987 2.51159 R10 2.08575 -0.00775 0.00000 -0.01015 -0.01015 2.07561 R11 2.48335 -0.18965 0.00000 -0.15157 -0.15157 2.33178 R12 2.27843 0.04661 0.00000 0.02485 0.02485 2.30328 R13 2.10354 0.00327 0.00000 0.00438 0.00438 2.10792 R14 1.92659 0.01095 0.00000 0.01160 0.01160 1.93819 R15 1.92891 0.02757 0.00000 0.02931 0.02931 1.95822 A1 1.94967 0.02889 0.00000 0.05101 0.05105 2.00073 A2 1.96577 -0.01068 0.00000 -0.02112 -0.02102 1.94476 A3 1.90207 -0.00629 0.00000 -0.00773 -0.00791 1.89416 A4 1.85818 -0.00912 0.00000 -0.01624 -0.01605 1.84213 A5 1.93718 -0.00812 0.00000 -0.01145 -0.01166 1.92552 A6 1.84855 0.00370 0.00000 0.00242 0.00218 1.85073 A7 2.06233 0.00898 0.00000 0.01426 0.01426 2.07659 A8 2.06795 0.00498 0.00000 0.00790 0.00790 2.07585 A9 2.15287 -0.01396 0.00000 -0.02218 -0.02218 2.13070 A10 2.34628 -0.00575 0.00000 -0.00989 -0.00989 2.33638 A11 1.98092 0.00302 0.00000 0.00525 0.00525 1.98617 A12 1.95598 0.00273 0.00000 0.00464 0.00464 1.96062 A13 2.25041 0.01653 0.00000 0.02846 0.02846 2.27887 A14 2.04381 -0.00413 0.00000 -0.00569 -0.00569 2.03812 A15 1.98896 -0.01240 0.00000 -0.02277 -0.02277 1.96619 A16 2.26972 -0.02663 0.00000 -0.04583 -0.04583 2.22389 A17 1.99970 0.00977 0.00000 0.01559 0.01559 2.01529 A18 2.01376 0.01686 0.00000 0.03024 0.03024 2.04400 A19 2.29936 -0.03447 0.00000 -0.08642 -0.08863 2.21073 A20 1.46514 0.03837 0.00000 0.10784 0.11773 1.58287 A21 1.31094 0.00220 0.00000 0.04414 0.06044 1.37138 A22 3.18422 0.03810 0.00000 0.14074 0.14074 3.32496 A23 3.13994 -0.00058 0.00000 -0.00213 -0.00213 3.13781 D1 0.91389 0.00209 0.00000 0.00855 0.00869 0.92258 D2 -2.23569 0.00142 0.00000 0.00604 0.00616 -2.22953 D3 3.00424 0.00335 0.00000 0.00902 0.00890 3.01315 D4 -0.14533 0.00268 0.00000 0.00651 0.00637 -0.13897 D5 -1.23292 -0.00255 0.00000 -0.00567 -0.00566 -1.23858 D6 1.90069 -0.00322 0.00000 -0.00818 -0.00819 1.89249 D7 -0.33056 -0.03344 0.00000 -0.11827 -0.11398 -0.44454 D8 0.78360 0.02909 0.00000 0.10670 0.10235 0.88596 D9 -2.48317 -0.03186 0.00000 -0.11259 -0.10820 -2.59137 D10 -1.36901 0.03066 0.00000 0.11238 0.10813 -1.26087 D11 1.79615 -0.02706 0.00000 -0.10062 -0.09634 1.69981 D12 2.91031 0.03547 0.00000 0.12436 0.12000 3.03031 D13 -3.13567 -0.00025 0.00000 -0.00104 -0.00103 -3.13669 D14 0.01145 -0.00036 0.00000 -0.00147 -0.00146 0.01000 D15 0.01433 0.00036 0.00000 0.00144 0.00144 0.01576 D16 -3.12174 0.00024 0.00000 0.00102 0.00101 -3.12073 D17 3.13808 0.00025 0.00000 0.00106 0.00105 3.13912 D18 -0.00122 0.00033 0.00000 0.00136 0.00135 0.00013 D19 -0.01194 -0.00034 0.00000 -0.00140 -0.00139 -0.01333 D20 3.13195 -0.00026 0.00000 -0.00110 -0.00108 3.13087 D21 0.00810 0.00006 0.00000 0.00021 0.00021 0.00831 D22 -3.13645 0.00005 0.00000 0.00018 0.00018 -3.13627 D23 -3.13897 0.00017 0.00000 0.00064 0.00064 -3.13833 D24 -0.00033 0.00017 0.00000 0.00061 0.00061 0.00028 Item Value Threshold Converged? Maximum Force 0.189648 0.000450 NO RMS Force 0.033492 0.000300 NO Maximum Displacement 0.377379 0.001800 NO RMS Displacement 0.092583 0.001200 NO Predicted change in Energy=-7.025492D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009219 -0.011534 -0.024204 2 6 0 -0.002115 0.001450 1.505702 3 6 0 1.184008 0.000798 2.174207 4 6 0 1.530178 0.005404 3.516662 5 6 0 0.768420 0.003785 4.605774 6 8 0 0.257412 -0.003487 5.728892 7 1 0 2.603260 0.008488 3.750945 8 1 0 2.063625 0.000616 1.516292 9 6 0 -1.228013 0.026433 2.171564 10 8 0 -1.416742 0.037107 3.375657 11 1 0 -2.130104 0.035089 1.515506 12 7 0 0.820623 -1.093826 -0.626159 13 1 0 1.620024 -1.571435 -0.196283 14 1 0 0.344547 -1.797705 -0.033109 15 1 0 -1.009026 -0.141413 -0.434501 16 1 0 0.360737 0.979623 -0.383134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530003 0.000000 3 C 2.492648 1.361539 0.000000 4 C 3.853743 2.528220 1.386377 0.000000 5 C 4.691835 3.194397 2.466828 1.329076 0.000000 6 O 5.758452 4.231159 3.673470 2.552248 1.233927 7 H 4.580524 3.439353 2.121423 1.098364 2.024202 8 H 2.567851 2.065767 1.098443 2.070282 3.349994 9 C 2.520631 1.395286 2.412159 3.068770 3.148275 10 O 3.687112 2.345032 2.865084 2.950462 2.507834 11 H 2.636207 2.128278 3.379113 4.171711 4.237001 12 N 1.480568 2.534040 3.028580 4.344507 5.346082 13 H 2.248909 2.828791 2.877716 4.034905 5.125065 14 H 1.817396 2.392712 2.968426 4.154251 4.994424 15 H 1.105457 2.190586 3.411009 4.699022 5.346473 16 H 1.111211 2.157820 2.859348 4.186300 5.099771 6 7 8 9 10 6 O 0.000000 7 H 3.068456 0.000000 8 H 4.583494 2.298900 0.000000 9 C 3.855122 4.144083 3.356327 0.000000 10 O 2.888278 4.037584 3.946077 1.218842 0.000000 11 H 4.842968 5.234753 4.193871 1.115462 1.992249 12 N 6.472458 4.853033 2.707943 3.644055 4.722218 13 H 6.278763 4.363888 2.366652 4.033757 4.956623 14 H 6.035517 4.762686 2.930841 3.265119 4.253042 15 H 6.293671 5.530736 3.642383 2.620630 3.836067 16 H 6.191449 4.802356 2.732417 3.155817 4.263365 11 12 13 14 15 11 H 0.000000 12 N 3.816801 0.000000 13 H 4.424319 1.025644 0.000000 14 H 3.446917 1.036244 1.305628 0.000000 15 H 2.256213 2.071579 3.002268 2.176368 0.000000 16 H 3.271279 2.137697 2.851073 2.799345 1.770766 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.383705 0.265691 -0.381364 2 6 0 -0.862198 0.246572 -0.221491 3 6 0 -0.207369 -0.945575 -0.282931 4 6 0 1.124168 -1.316847 -0.177070 5 6 0 2.211943 -0.583070 0.034495 6 8 0 3.330905 -0.099710 0.226493 7 1 0 1.348908 -2.387245 -0.277785 8 1 0 -0.867879 -1.805601 -0.458026 9 6 0 -0.188274 1.453211 -0.029996 10 8 0 1.010664 1.616815 0.116145 11 1 0 -0.832041 2.363886 -0.007860 12 7 0 -3.111092 -0.650945 0.525701 13 1 0 -2.744540 -1.508301 0.952931 14 1 0 -2.598203 -0.270555 1.341819 15 1 0 -2.798154 1.270850 -0.181555 16 1 0 -2.630373 0.036855 -1.440409 --------------------------------------------------------------------- Rotational constants (GHZ): 3.5394934 0.9597116 0.7873108 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 408.4907093527 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 8.70D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-5066/610742/Gau-9442.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999974 -0.004573 0.002105 -0.005132 Ang= -0.82 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=64134385. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -437.927883899 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026014848 0.027770522 0.005661839 2 6 0.020780952 0.000548555 -0.021587919 3 6 0.008176940 0.001380672 -0.037061360 4 6 0.022162487 -0.000094173 0.022286788 5 6 -0.070246559 -0.000415912 0.115811422 6 8 0.053325088 0.000628776 -0.104608600 7 1 -0.005684087 0.000049048 0.001742075 8 1 -0.003003335 -0.000240075 0.004254286 9 6 -0.041654933 0.000264779 -0.009585505 10 8 0.009274105 0.000120303 0.029887355 11 1 0.001629446 -0.000083001 -0.000589270 12 7 -0.033605066 -0.050710496 0.015758356 13 1 0.035878252 0.047620912 0.002287461 14 1 -0.028149396 -0.019170524 -0.028550408 15 1 0.006585238 -0.000136837 0.004615016 16 1 -0.001483980 -0.007532548 -0.000321537 ------------------------------------------------------------------- Cartesian Forces: Max 0.115811422 RMS 0.032087911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.117301775 RMS 0.021186821 Search for a local minimum. Step number 2 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.12D-02 DEPred=-7.03D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.06D-01 DXNew= 5.0454D-01 1.2166D+00 Trust test= 1.01D+00 RLast= 4.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00463 0.00854 0.01779 0.02643 0.02643 Eigenvalues --- 0.02764 0.02796 0.02828 0.02829 0.02829 Eigenvalues --- 0.02963 0.04614 0.04748 0.06381 0.10332 Eigenvalues --- 0.12533 0.13529 0.16000 0.16000 0.16000 Eigenvalues --- 0.16411 0.20324 0.21988 0.22000 0.24133 Eigenvalues --- 0.24492 0.25007 0.30191 0.31749 0.32101 Eigenvalues --- 0.32300 0.33269 0.33278 0.37081 0.44349 Eigenvalues --- 0.44603 0.53098 0.54717 0.55949 0.63234 Eigenvalues --- 0.67725 1.01375 RFO step: Lambda=-6.09222669D-02 EMin= 4.62940804D-03 Quartic linear search produced a step of 1.21035. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.918 Iteration 1 RMS(Cart)= 0.29660482 RMS(Int)= 0.04720189 Iteration 2 RMS(Cart)= 0.05539809 RMS(Int)= 0.01980370 Iteration 3 RMS(Cart)= 0.00615501 RMS(Int)= 0.01911664 Iteration 4 RMS(Cart)= 0.00045510 RMS(Int)= 0.01911527 Iteration 5 RMS(Cart)= 0.00004400 RMS(Int)= 0.01911526 Iteration 6 RMS(Cart)= 0.00000429 RMS(Int)= 0.01911526 Iteration 7 RMS(Cart)= 0.00000042 RMS(Int)= 0.01911526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89129 0.00061 0.01623 -0.01721 -0.00098 2.89031 R2 2.79787 0.00636 0.03936 -0.01817 0.02119 2.81906 R3 2.08901 -0.00776 -0.02220 -0.01050 -0.03270 2.05631 R4 2.09988 -0.00708 -0.01575 -0.01529 -0.03104 2.06884 R5 2.57294 0.00531 0.02889 -0.01317 0.01571 2.58865 R6 2.63671 0.03643 0.08505 0.02645 0.11150 2.74821 R7 2.61987 0.03401 0.09678 0.00355 0.10033 2.72020 R8 2.07576 -0.00495 -0.01223 -0.00853 -0.02076 2.05499 R9 2.51159 0.01888 0.03616 0.01503 0.05119 2.56277 R10 2.07561 -0.00518 -0.01228 -0.00954 -0.02182 2.05378 R11 2.33178 -0.11730 -0.18345 -0.13409 -0.31754 2.01424 R12 2.30328 0.02809 0.03007 0.02217 0.05224 2.35552 R13 2.10792 -0.00097 0.00530 -0.01113 -0.00583 2.10208 R14 1.93819 0.00675 0.01404 0.00947 0.02350 1.96169 R15 1.95822 0.00961 0.03547 -0.00321 0.03227 1.99048 A1 2.00073 0.01344 0.06179 0.00036 0.06235 2.06308 A2 1.94476 -0.00595 -0.02544 -0.00801 -0.03287 1.91189 A3 1.89416 -0.00060 -0.00957 0.02059 0.01099 1.90515 A4 1.84213 -0.00390 -0.01943 -0.00068 -0.01959 1.82254 A5 1.92552 -0.00577 -0.01411 -0.02270 -0.03773 1.88780 A6 1.85073 0.00181 0.00264 0.01008 0.01205 1.86278 A7 2.07659 0.01449 0.01726 0.06288 0.08014 2.15674 A8 2.07585 0.01061 0.00956 0.05016 0.05972 2.13557 A9 2.13070 -0.02510 -0.02684 -0.11301 -0.13986 1.99084 A10 2.33638 -0.02562 -0.01197 -0.15154 -0.16351 2.17287 A11 1.98617 0.01448 0.00635 0.08913 0.09549 2.08166 A12 1.96062 0.01114 0.00562 0.06240 0.06802 2.02864 A13 2.27887 -0.00638 0.03444 -0.09088 -0.05643 2.22244 A14 2.03812 0.00621 -0.00688 0.05392 0.04704 2.08516 A15 1.96619 0.00016 -0.02756 0.03696 0.00940 1.97558 A16 2.22389 -0.02017 -0.05547 -0.05385 -0.10932 2.11458 A17 2.01529 0.00857 0.01887 0.02869 0.04756 2.06284 A18 2.04400 0.01160 0.03660 0.02516 0.06176 2.10576 A19 2.21073 -0.05049 -0.10727 -0.27930 -0.35407 1.85666 A20 1.58287 0.02829 0.14249 0.06537 0.24331 1.82618 A21 1.37138 0.01410 0.07316 0.08345 0.27065 1.64203 A22 3.32496 0.01216 0.17034 -0.26770 -0.09735 3.22761 A23 3.13781 -0.00007 -0.00258 0.00633 0.00375 3.14156 D1 0.92258 0.00124 0.01052 -0.00162 0.00954 0.93212 D2 -2.22953 0.00083 0.00745 0.00120 0.00934 -2.22019 D3 3.01315 0.00126 0.01078 -0.00829 0.00220 3.01535 D4 -0.13897 0.00084 0.00771 -0.00546 0.00201 -0.13696 D5 -1.23858 -0.00029 -0.00685 0.01185 0.00458 -1.23400 D6 1.89249 -0.00071 -0.00992 0.01468 0.00439 1.89688 D7 -0.44454 -0.02627 -0.13796 -0.12085 -0.22366 -0.66820 D8 0.88596 0.02164 0.12388 0.08154 0.17065 1.05661 D9 -2.59137 -0.02436 -0.13096 -0.11043 -0.20609 -2.79746 D10 -1.26087 0.02356 0.13088 0.09195 0.18822 -1.07265 D11 1.69981 -0.02169 -0.11661 -0.11114 -0.19332 1.50649 D12 3.03031 0.02623 0.14524 0.09125 0.20099 -3.05189 D13 -3.13669 -0.00029 -0.00125 -0.00279 -0.00406 -3.14076 D14 0.01000 -0.00034 -0.00176 -0.00234 -0.00412 0.00587 D15 0.01576 -0.00010 0.00174 -0.00678 -0.00502 0.01075 D16 -3.12073 -0.00015 0.00122 -0.00633 -0.00508 -3.12581 D17 3.13912 0.00016 0.00127 0.00018 0.00146 3.14059 D18 0.00013 0.00015 0.00164 -0.00125 0.00040 0.00054 D19 -0.01333 -0.00001 -0.00168 0.00425 0.00255 -0.01078 D20 3.13087 -0.00002 -0.00131 0.00281 0.00149 3.13235 D21 0.00831 -0.00021 0.00025 -0.00515 -0.00490 0.00341 D22 -3.13627 0.00002 0.00022 -0.00016 0.00006 -3.13621 D23 -3.13833 -0.00015 0.00077 -0.00553 -0.00476 3.14010 D24 0.00028 0.00008 0.00074 -0.00054 0.00020 0.00048 Item Value Threshold Converged? Maximum Force 0.117302 0.000450 NO RMS Force 0.021187 0.000300 NO Maximum Displacement 0.991463 0.001800 NO RMS Displacement 0.304873 0.001200 NO Predicted change in Energy=-9.085825D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012651 -0.057963 -0.036830 2 6 0 0.124061 -0.016553 1.485969 3 6 0 1.328424 -0.016107 2.138664 4 6 0 1.480192 0.021465 3.569617 5 6 0 0.494720 0.058174 4.500570 6 8 0 -0.214069 0.087208 5.296119 7 1 0 2.477439 0.023916 4.001660 8 1 0 2.247715 -0.040984 1.558281 9 6 0 -1.029494 0.039269 2.369798 10 8 0 -0.892083 0.071197 3.608275 11 1 0 -2.042841 0.051336 1.911150 12 7 0 0.688876 -1.145785 -0.778394 13 1 0 1.601942 -1.282005 -0.303665 14 1 0 0.273761 -2.036644 -0.399543 15 1 0 -1.060254 -0.178981 -0.305090 16 1 0 0.310315 0.901850 -0.452770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529484 0.000000 3 C 2.555975 1.369855 0.000000 4 C 3.904017 2.486388 1.439469 0.000000 5 C 4.567156 3.038222 2.505830 1.356162 0.000000 6 O 5.338726 3.826531 3.515606 2.419845 1.065891 7 H 4.745171 3.445102 2.189199 1.086816 2.044812 8 H 2.766573 2.125026 1.087456 2.153710 3.426352 9 C 2.614437 1.454289 2.369867 2.781799 2.619881 10 O 3.751916 2.354661 2.664213 2.373110 1.649115 11 H 2.815714 2.209265 3.379607 3.893991 3.625515 12 N 1.491783 2.592590 3.192871 4.570980 5.417996 13 H 2.043622 2.643538 2.764468 4.088542 5.109080 14 H 2.031938 2.767370 3.411361 4.630931 5.333685 15 H 1.088154 2.153341 3.421146 4.637607 5.056536 16 H 1.094785 2.153338 2.931675 4.280570 5.028058 6 7 8 9 10 6 O 0.000000 7 H 2.987280 0.000000 8 H 4.477527 2.455012 0.000000 9 C 3.038185 3.868047 3.377144 0.000000 10 O 1.819004 3.392736 3.751452 1.246486 0.000000 11 H 3.847559 4.980353 4.306033 1.112374 2.050579 12 N 6.263809 5.236036 3.018380 3.777336 4.819061 13 H 6.044024 4.583421 2.328948 3.977138 4.832659 14 H 6.098303 5.335981 3.422314 3.698262 4.675981 15 H 5.671016 5.577143 3.799191 2.683953 3.924958 16 H 5.829952 5.030819 2.947335 3.241299 4.315997 11 12 13 14 15 11 H 0.000000 12 N 4.016097 0.000000 13 H 4.468518 1.038081 0.000000 14 H 3.881445 1.053318 1.530601 0.000000 15 H 2.435209 2.053822 2.881658 2.288980 0.000000 16 H 3.442213 2.107641 2.541605 2.939204 1.751703 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.339579 0.433334 -0.394714 2 6 0 -0.841002 0.172478 -0.234898 3 6 0 -0.283717 -1.078761 -0.253260 4 6 0 1.122601 -1.347135 -0.103874 5 6 0 2.117386 -0.443845 0.079558 6 8 0 2.957539 0.195427 0.226520 7 1 0 1.477402 -2.373893 -0.136298 8 1 0 -0.926140 -1.944924 -0.393310 9 6 0 0.122195 1.248209 -0.061658 10 8 0 1.338828 1.009870 0.067666 11 1 0 -0.255566 2.294355 -0.045812 12 7 0 -3.281177 -0.287354 0.510503 13 1 0 -2.898532 -1.245108 0.628417 14 1 0 -3.008134 0.022293 1.479547 15 1 0 -2.546555 1.486889 -0.217902 16 1 0 -2.632470 0.223818 -1.428577 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6337357 0.9911277 0.8522096 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 428.4357351197 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 8.80D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-5066/610742/Gau-9442.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999275 0.025591 0.007156 0.027272 Ang= 4.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=64134385. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -437.869238552 A.U. after 16 cycles NFock= 16 Conv=0.85D-08 -V/T= 2.0065 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 0.001213547 -0.001985708 0.002813323 2 6 -0.033464542 -0.002582981 0.002801925 3 6 0.006863272 0.001957624 0.035792096 4 6 0.052418116 -0.001430684 -0.021649445 5 6 0.125485934 -0.006549327 -0.221670258 6 8 -0.096869829 0.009006756 0.394498144 7 1 0.003886822 -0.000381877 -0.005365925 8 1 0.002136031 0.000082813 0.002273641 9 6 0.010362454 -0.003369164 -0.058204129 10 8 -0.074723166 -0.000195515 -0.142089496 11 1 0.004748068 -0.000026181 0.006111791 12 7 0.004850089 -0.025752338 0.034794836 13 1 0.000553817 0.011815393 -0.012972344 14 1 -0.003091785 0.015212910 -0.015033927 15 1 -0.006385861 0.004322905 0.000855745 16 1 0.002017032 -0.000124625 -0.002955978 ------------------------------------------------------------------- Cartesian Forces: Max 0.394498144 RMS 0.074701893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.635574942 RMS 0.163306204 Search for a local minimum. Step number 3 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 5.86D-02 DEPred=-9.09D-02 R=-6.45D-01 Trust test=-6.45D-01 RLast= 8.58D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00463 0.00853 0.01650 0.02642 0.02643 Eigenvalues --- 0.02764 0.02796 0.02826 0.02829 0.02829 Eigenvalues --- 0.03007 0.04313 0.05339 0.06321 0.09285 Eigenvalues --- 0.10854 0.13793 0.15999 0.16000 0.16000 Eigenvalues --- 0.16431 0.21897 0.22000 0.22804 0.24239 Eigenvalues --- 0.24991 0.30150 0.31688 0.32053 0.32288 Eigenvalues --- 0.33230 0.33269 0.36922 0.44216 0.44568 Eigenvalues --- 0.49612 0.54054 0.55244 0.58794 0.63202 Eigenvalues --- 1.00591 3.52068 RFO step: Lambda=-2.68855764D-01 EMin= 4.62922204D-03 Quartic linear search produced a step of -0.51671. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.366 Iteration 1 RMS(Cart)= 0.18082302 RMS(Int)= 0.01155720 Iteration 2 RMS(Cart)= 0.03464429 RMS(Int)= 0.00569895 Iteration 3 RMS(Cart)= 0.00070022 RMS(Int)= 0.00568086 Iteration 4 RMS(Cart)= 0.00000211 RMS(Int)= 0.00568086 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00568086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89031 -0.00749 0.00051 -0.00447 -0.00397 2.88634 R2 2.81906 -0.00322 -0.01095 0.00147 -0.00948 2.80958 R3 2.05631 0.00546 0.01689 -0.01005 0.00685 2.06316 R4 2.06884 0.00161 0.01604 -0.01104 0.00500 2.07385 R5 2.58865 0.17019 -0.00812 0.01731 0.00919 2.59784 R6 2.74821 -0.07086 -0.05761 0.02655 -0.03106 2.71715 R7 2.72020 0.15392 -0.05184 0.04011 -0.01173 2.70847 R8 2.05499 0.00059 0.01073 -0.00712 0.00361 2.05860 R9 2.56277 0.09791 -0.02645 0.02470 -0.00175 2.56103 R10 2.05378 0.00143 0.01128 -0.00749 0.00379 2.05757 R11 2.01424 0.35910 0.16408 -0.07766 0.08641 2.10066 R12 2.35552 -0.14942 -0.02699 0.00863 -0.01837 2.33715 R13 2.10208 -0.00685 0.00301 -0.00462 -0.00160 2.10048 R14 1.96169 -0.00700 -0.01214 0.00727 -0.00487 1.95682 R15 1.99048 -0.01706 -0.01667 0.00554 -0.01113 1.97935 A1 2.06308 -0.00453 -0.03222 0.01763 -0.01466 2.04841 A2 1.91189 -0.00227 0.01699 -0.01120 0.00557 1.91746 A3 1.90515 0.00425 -0.00568 0.00684 0.00106 1.90622 A4 1.82254 0.00598 0.01012 -0.00439 0.00560 1.82814 A5 1.88780 -0.00196 0.01949 -0.01388 0.00594 1.89373 A6 1.86278 -0.00131 -0.00623 0.00353 -0.00253 1.86025 A7 2.15674 -0.21371 -0.04141 -0.00029 -0.04170 2.11504 A8 2.13557 -0.22005 -0.03086 -0.00911 -0.03997 2.09560 A9 1.99084 0.43375 0.07226 0.00940 0.08166 2.07250 A10 2.17287 0.63557 0.08449 0.03475 0.11924 2.29211 A11 2.08166 -0.31465 -0.04934 -0.01103 -0.06037 2.02129 A12 2.02864 -0.32092 -0.03515 -0.02371 -0.05886 1.96978 A13 2.22244 0.50788 0.02916 0.05369 0.08286 2.30529 A14 2.08516 -0.26059 -0.02431 -0.02138 -0.04568 2.03948 A15 1.97558 -0.24729 -0.00486 -0.03232 -0.03717 1.93841 A16 2.11458 0.08962 0.05648 -0.02484 0.03165 2.14623 A17 2.06284 -0.04102 -0.02457 0.01119 -0.01339 2.04946 A18 2.10576 -0.04860 -0.03191 0.01365 -0.01826 2.08750 A19 1.85666 0.00301 0.18295 -0.13299 0.04226 1.89892 A20 1.82618 0.00156 -0.12572 0.09138 -0.04569 1.78049 A21 1.64203 0.01008 -0.13985 0.12207 -0.05179 1.59024 A22 3.22761 0.38291 0.05030 0.06787 0.11817 3.34578 A23 3.14156 -0.00199 -0.00194 0.00083 -0.00111 3.14045 D1 0.93212 -0.00149 -0.00493 0.00328 -0.00189 0.93023 D2 -2.22019 -0.00059 -0.00483 0.00319 -0.00189 -2.22208 D3 3.01535 0.00144 -0.00114 0.00078 -0.00031 3.01504 D4 -0.13696 0.00234 -0.00104 0.00069 -0.00031 -0.13727 D5 -1.23400 0.00101 -0.00237 0.00258 0.00042 -1.23358 D6 1.89688 0.00190 -0.00227 0.00249 0.00042 1.89730 D7 -0.66820 -0.00758 0.11557 -0.07090 0.03410 -0.63410 D8 1.05661 0.00484 -0.08818 0.05151 -0.02632 1.03028 D9 -2.79746 -0.00648 0.10649 -0.06409 0.03182 -2.76564 D10 -1.07265 0.00594 -0.09726 0.05833 -0.02860 -1.10125 D11 1.50649 -0.00697 0.09989 -0.06017 0.02950 1.53599 D12 -3.05189 0.00546 -0.10385 0.06224 -0.03092 -3.08281 D13 -3.14076 0.00291 0.00210 -0.00063 0.00148 -3.13928 D14 0.00587 0.00097 0.00213 -0.00114 0.00100 0.00687 D15 0.01075 0.00538 0.00259 -0.00044 0.00214 0.01289 D16 -3.12581 0.00344 0.00262 -0.00096 0.00166 -3.12415 D17 3.14059 0.00319 -0.00076 0.00132 0.00056 3.14115 D18 0.00054 0.00128 -0.00021 0.00042 0.00021 0.00074 D19 -0.01078 0.00073 -0.00132 0.00119 -0.00012 -0.01090 D20 3.13235 -0.00118 -0.00077 0.00029 -0.00047 3.13188 D21 0.00341 0.00343 0.00253 -0.00084 0.00169 0.00510 D22 -3.13621 -0.00126 -0.00003 -0.00031 -0.00034 -3.13655 D23 3.14010 0.00523 0.00246 -0.00032 0.00214 -3.14095 D24 0.00048 0.00054 -0.00010 0.00021 0.00011 0.00059 Item Value Threshold Converged? Maximum Force 0.635575 0.000450 NO RMS Force 0.163306 0.000300 NO Maximum Displacement 0.808500 0.001800 NO RMS Displacement 0.211168 0.001200 NO Predicted change in Energy=-1.466317D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005643 -0.045941 -0.049725 2 6 0 0.031963 -0.010741 1.477027 3 6 0 1.219958 -0.016165 2.168751 4 6 0 1.496614 0.009176 3.574831 5 6 0 0.685113 0.041033 4.659784 6 8 0 0.213771 0.063920 5.666268 7 1 0 2.544615 0.002560 3.870088 8 1 0 2.123112 -0.040061 1.560100 9 6 0 -1.199268 0.042282 2.217756 10 8 0 -1.240547 0.072117 3.453474 11 1 0 -2.146444 0.055221 1.636224 12 7 0 0.763522 -1.134500 -0.721391 13 1 0 1.629091 -1.319303 -0.183893 14 1 0 0.310374 -1.991933 -0.325701 15 1 0 -1.021403 -0.165127 -0.400366 16 1 0 0.359938 0.916854 -0.439416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527384 0.000000 3 C 2.529246 1.374716 0.000000 4 C 3.919622 2.558589 1.433263 0.000000 5 C 4.759067 3.249496 2.548446 1.355238 0.000000 6 O 5.720836 4.193849 3.640255 2.454138 1.111620 7 H 4.670510 3.469919 2.156296 1.088820 2.020606 8 H 2.659933 2.093003 1.089364 2.110466 3.417961 9 C 2.569254 1.437854 2.420429 3.018365 3.084541 10 O 3.720125 2.352125 2.777120 2.740572 2.272513 11 H 2.735715 2.185213 3.409009 4.127007 4.142443 12 N 1.486767 2.575083 3.132399 4.505878 5.508636 13 H 2.067616 2.649868 2.720384 3.988785 5.118868 14 H 1.988947 2.693040 3.309576 4.541558 5.397077 15 H 1.091777 2.158245 3.412660 4.708819 5.344138 16 H 1.097433 2.154241 2.900464 4.269671 5.184076 6 7 8 9 10 6 O 0.000000 7 H 2.943275 0.000000 8 H 4.529571 2.348516 0.000000 9 C 3.726846 4.092486 3.387846 0.000000 10 O 2.647936 3.808656 3.861560 1.236767 0.000000 11 H 4.670326 5.196052 4.271297 1.111526 2.030599 12 N 6.522318 5.054392 2.872539 3.725044 4.785574 13 H 6.175825 4.361223 2.218564 3.952398 4.837490 14 H 6.335579 5.155044 3.263751 3.589739 4.576879 15 H 6.195334 5.566092 3.707700 2.632341 3.867350 16 H 6.166704 4.917374 2.832407 3.202587 4.292986 11 12 13 14 15 11 H 0.000000 12 N 3.929591 0.000000 13 H 4.410987 1.035503 0.000000 14 H 3.751792 1.047428 1.487130 0.000000 15 H 2.337086 2.056380 2.898983 2.261952 0.000000 16 H 3.366400 2.109607 2.583880 2.911431 1.755081 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.406143 0.291243 -0.380587 2 6 0 -0.888339 0.225696 -0.222858 3 6 0 -0.218865 -0.974023 -0.271035 4 6 0 1.174744 -1.285797 -0.148999 5 6 0 2.265106 -0.507404 0.055659 6 8 0 3.272052 -0.065508 0.218408 7 1 0 1.452856 -2.335375 -0.230033 8 1 0 -0.837205 -1.856053 -0.433495 9 6 0 -0.130963 1.433060 -0.032916 10 8 0 1.098508 1.442292 0.100908 11 1 0 -0.693372 2.391447 -0.006832 12 7 0 -3.224043 -0.569239 0.514448 13 1 0 -2.726655 -1.465448 0.661691 14 1 0 -2.937776 -0.230906 1.463494 15 1 0 -2.755859 1.306890 -0.185299 16 1 0 -2.671412 0.063191 -1.420771 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8827041 0.9351535 0.7842052 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 410.6704937916 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 9.54D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/610742/Gau-9442.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999979 0.003422 0.002912 0.004762 Ang= 0.75 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999503 -0.021678 -0.003988 -0.022519 Ang= -3.61 deg. Keep R1 ints in memory in canonical form, NReq=64134385. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -437.973747043 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0089 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 0.006187408 0.003103575 0.001259942 2 6 -0.001197845 -0.002142735 -0.002515792 3 6 -0.002036237 0.001286011 0.006600930 4 6 0.008940543 -0.000432487 -0.006049502 5 6 0.033589181 -0.002122909 -0.120631067 6 8 -0.043944362 0.002388674 0.115547540 7 1 0.000484826 -0.000074286 -0.000206542 8 1 0.001618244 0.000255606 0.001938072 9 6 0.002454113 -0.000930867 -0.002471491 10 8 -0.002978659 0.000326900 0.003301308 11 1 0.001646966 -0.000107553 0.001918923 12 7 -0.001875427 -0.030432086 0.032373493 13 1 0.005631358 0.018801406 -0.010834340 14 1 -0.006109544 0.007668656 -0.019064984 15 1 -0.003690849 0.003532857 0.001142953 16 1 0.001280284 -0.001120759 -0.002309443 ------------------------------------------------------------------- Cartesian Forces: Max 0.120631067 RMS 0.026701319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.123301244 RMS 0.016474579 Search for a local minimum. Step number 4 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 DE= -4.59D-02 DEPred=-1.47D-01 R= 3.13D-01 Trust test= 3.13D-01 RLast= 6.72D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00463 0.00854 0.01724 0.02643 0.02643 Eigenvalues --- 0.02765 0.02796 0.02828 0.02829 0.02829 Eigenvalues --- 0.03911 0.04399 0.05814 0.06330 0.10732 Eigenvalues --- 0.13593 0.15020 0.15998 0.16000 0.16026 Eigenvalues --- 0.17022 0.21993 0.22102 0.22610 0.24345 Eigenvalues --- 0.24988 0.30213 0.31722 0.32070 0.32298 Eigenvalues --- 0.33243 0.33270 0.37187 0.44385 0.44575 Eigenvalues --- 0.52049 0.53768 0.55910 0.62752 0.93518 Eigenvalues --- 1.00544 2.19079 RFO step: Lambda=-3.33334184D-02 EMin= 4.62801855D-03 Quartic linear search produced a step of -0.09588. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.601 Iteration 1 RMS(Cart)= 0.04820730 RMS(Int)= 0.00242572 Iteration 2 RMS(Cart)= 0.00276733 RMS(Int)= 0.00102767 Iteration 3 RMS(Cart)= 0.00000905 RMS(Int)= 0.00102765 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88634 -0.00263 0.00047 -0.00416 -0.00368 2.88266 R2 2.80958 0.00058 -0.00112 0.00168 0.00056 2.81014 R3 2.06316 0.00272 0.00248 0.00115 0.00363 2.06679 R4 2.07385 0.00025 0.00250 -0.00223 0.00027 2.07412 R5 2.59784 -0.00258 -0.00239 -0.00330 -0.00569 2.59215 R6 2.71715 0.00043 -0.00771 0.00757 -0.00015 2.71700 R7 2.70847 -0.01131 -0.00850 -0.00559 -0.01409 2.69439 R8 2.05860 0.00025 0.00165 -0.00131 0.00033 2.05893 R9 2.56103 0.00214 -0.00474 0.00375 -0.00099 2.56004 R10 2.05757 0.00041 0.00173 -0.00120 0.00053 2.05810 R11 2.10066 0.12330 0.02216 0.06851 0.09067 2.19133 R12 2.33715 0.00341 -0.00325 0.00526 0.00202 2.33917 R13 2.10048 -0.00241 0.00071 -0.00390 -0.00319 2.09729 R14 1.95682 -0.00427 -0.00179 -0.00270 -0.00448 1.95233 R15 1.97935 -0.01084 -0.00203 -0.00932 -0.01135 1.96800 A1 2.04841 0.00076 -0.00457 0.00858 0.00399 2.05241 A2 1.91746 -0.00347 0.00262 -0.01412 -0.01153 1.90593 A3 1.90622 0.00271 -0.00116 0.01024 0.00908 1.91529 A4 1.82814 0.00341 0.00134 0.00815 0.00949 1.83763 A5 1.89373 -0.00294 0.00305 -0.01033 -0.00725 1.88649 A6 1.86025 -0.00066 -0.00091 -0.00399 -0.00485 1.85540 A7 2.11504 0.00323 -0.00369 0.01576 0.01208 2.12711 A8 2.09560 -0.00018 -0.00189 0.00802 0.00613 2.10173 A9 2.07250 -0.00305 0.00558 -0.02381 -0.01823 2.05427 A10 2.29211 -0.00542 0.00425 -0.03464 -0.03040 2.26171 A11 2.02129 0.00530 -0.00337 0.02526 0.02189 2.04318 A12 1.96978 0.00012 -0.00088 0.00938 0.00850 1.97828 A13 2.30529 -0.00623 -0.00253 -0.02423 -0.02676 2.27853 A14 2.03948 0.00277 -0.00013 0.01346 0.01333 2.05281 A15 1.93841 0.00346 0.00266 0.01076 0.01343 1.95184 A16 2.14623 0.00394 0.00745 -0.00406 0.00339 2.14962 A17 2.04946 -0.00116 -0.00328 0.00312 -0.00015 2.04930 A18 2.08750 -0.00278 -0.00417 0.00093 -0.00324 2.08426 A19 1.89892 -0.00643 0.02990 -0.03323 -0.00522 1.89370 A20 1.78049 0.00893 -0.01895 0.06788 0.04673 1.82722 A21 1.59024 0.01380 -0.02099 0.12909 0.10202 1.69227 A22 3.34578 0.01935 -0.00200 0.17782 0.17583 3.52161 A23 3.14045 -0.00009 -0.00025 -0.00083 -0.00109 3.13936 D1 0.93023 -0.00020 -0.00073 0.01299 0.01226 0.94248 D2 -2.22208 -0.00042 -0.00071 0.00998 0.00924 -2.21284 D3 3.01504 0.00210 -0.00018 0.01862 0.01846 3.03350 D4 -0.13727 0.00188 -0.00016 0.01561 0.01544 -0.12183 D5 -1.23358 0.00089 -0.00048 0.01168 0.01122 -1.22236 D6 1.89730 0.00067 -0.00046 0.00866 0.00820 1.90550 D7 -0.63410 -0.01004 0.01818 -0.09300 -0.07666 -0.71076 D8 1.03028 0.00658 -0.01384 0.06340 0.05139 1.08168 D9 -2.76564 -0.00869 0.01671 -0.08653 -0.07168 -2.83732 D10 -1.10125 0.00793 -0.01531 0.06988 0.05637 -1.04488 D11 1.53599 -0.00830 0.01571 -0.08142 -0.06751 1.46847 D12 -3.08281 0.00832 -0.01631 0.07498 0.06053 -3.02228 D13 -3.13928 -0.00012 0.00025 -0.00211 -0.00186 -3.14114 D14 0.00687 -0.00001 0.00030 -0.00139 -0.00108 0.00579 D15 0.01289 0.00008 0.00028 0.00067 0.00094 0.01383 D16 -3.12415 0.00019 0.00033 0.00139 0.00172 -3.12243 D17 3.14115 0.00025 -0.00019 0.00286 0.00266 -3.13938 D18 0.00074 0.00019 -0.00006 0.00232 0.00225 0.00300 D19 -0.01090 0.00007 -0.00023 0.00016 -0.00006 -0.01096 D20 3.13188 0.00001 -0.00010 -0.00038 -0.00046 3.13142 D21 0.00510 -0.00008 0.00031 -0.00126 -0.00096 0.00414 D22 -3.13655 -0.00001 0.00003 0.00000 0.00003 -3.13652 D23 -3.14095 -0.00018 0.00025 -0.00193 -0.00168 3.14056 D24 0.00059 -0.00011 -0.00003 -0.00067 -0.00070 -0.00011 Item Value Threshold Converged? Maximum Force 0.123301 0.000450 NO RMS Force 0.016475 0.000300 NO Maximum Displacement 0.169204 0.001800 NO RMS Displacement 0.048125 0.001200 NO Predicted change in Energy=-1.569269D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007418 -0.054503 -0.048237 2 6 0 0.051208 -0.015328 1.476067 3 6 0 1.236226 -0.016547 2.166939 4 6 0 1.468002 0.015985 3.573406 5 6 0 0.595574 0.052430 4.609165 6 8 0 0.230999 0.078190 5.709664 7 1 0 2.502186 0.013074 3.914857 8 1 0 2.152998 -0.041251 1.578705 9 6 0 -1.166671 0.041483 2.238134 10 8 0 -1.190317 0.077346 3.475221 11 1 0 -2.122421 0.052241 1.674073 12 7 0 0.744512 -1.151084 -0.730559 13 1 0 1.646370 -1.290768 -0.246309 14 1 0 0.285842 -2.024756 -0.397577 15 1 0 -1.030987 -0.157644 -0.375732 16 1 0 0.365115 0.900523 -0.454007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525436 0.000000 3 C 2.533459 1.371704 0.000000 4 C 3.905710 2.531228 1.425808 0.000000 5 C 4.695610 3.180759 2.525799 1.354716 0.000000 6 O 5.763768 4.238445 3.683797 2.469341 1.159602 7 H 4.683433 3.457715 2.158414 1.089098 2.029478 8 H 2.692700 2.104454 1.089541 2.109816 3.408523 9 C 2.572000 1.437776 2.404651 2.953828 2.954220 10 O 3.723803 2.355120 2.758357 2.660839 2.115622 11 H 2.741160 2.183674 3.395314 4.062008 4.000283 12 N 1.487064 2.576783 3.150309 4.517698 5.475698 13 H 2.062461 2.671679 2.759642 4.040995 5.146259 14 H 2.020261 2.757426 3.393063 4.618531 5.429373 15 H 1.093698 2.149549 3.409595 4.676620 5.247764 16 H 1.097575 2.159284 2.910190 4.268351 5.138879 6 7 8 9 10 6 O 0.000000 7 H 2.895490 0.000000 8 H 4.557759 2.362729 0.000000 9 C 3.742506 4.033945 3.385541 0.000000 10 O 2.648183 3.719138 3.845594 1.237833 0.000000 11 H 4.671751 5.139031 4.277504 1.109837 2.028197 12 N 6.576571 5.101428 2.923741 3.726656 4.789696 13 H 6.273033 4.443842 2.269062 3.982530 4.875276 14 H 6.459395 5.259469 3.365450 3.650494 4.647197 15 H 6.219347 5.560720 3.737798 2.624948 3.861405 16 H 6.219732 4.943846 2.866249 3.214333 4.305325 11 12 13 14 15 11 H 0.000000 12 N 3.930591 0.000000 13 H 4.437941 1.033129 0.000000 14 H 3.795442 1.041421 1.553273 0.000000 15 H 2.331733 2.065241 2.910147 2.284868 0.000000 16 H 3.381736 2.104641 2.546862 2.926897 1.753552 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.406477 0.301500 -0.381687 2 6 0 -0.891854 0.211922 -0.224054 3 6 0 -0.228311 -0.987662 -0.271826 4 6 0 1.165388 -1.260726 -0.145469 5 6 0 2.211674 -0.424761 0.058741 6 8 0 3.311773 -0.096378 0.221918 7 1 0 1.485177 -2.299154 -0.219887 8 1 0 -0.830432 -1.881161 -0.433718 9 6 0 -0.107917 1.402285 -0.035160 10 8 0 1.122899 1.388814 0.095770 11 1 0 -0.648552 2.371133 -0.007156 12 7 0 -3.243463 -0.533680 0.520139 13 1 0 -2.798369 -1.461192 0.614850 14 1 0 -3.023584 -0.189771 1.478229 15 1 0 -2.726692 1.331465 -0.200556 16 1 0 -2.685710 0.069605 -1.417508 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0494016 0.9271252 0.7852315 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.2624183495 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 9.17D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-5066/610742/Gau-9442.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 0.001518 0.000491 0.002788 Ang= 0.37 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=64134385. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -437.987376495 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0094 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 0.002891880 -0.000870926 -0.000669690 2 6 -0.009731279 -0.001417159 -0.002242650 3 6 0.004019781 0.001317507 0.010036019 4 6 0.009692282 -0.000533807 -0.011761526 5 6 -0.010536924 0.000148256 -0.015548681 6 8 -0.003081084 0.000302088 0.013318864 7 1 -0.000053725 -0.000132471 -0.000081805 8 1 0.000732196 0.000051503 0.000781409 9 6 0.009046332 -0.001603758 -0.016225789 10 8 -0.001399529 0.000472955 0.016058433 11 1 0.001159785 0.000022499 0.003369345 12 7 -0.000914053 -0.019288517 0.023478093 13 1 -0.000203227 0.010602207 -0.008617095 14 1 -0.000798762 0.009014015 -0.011158350 15 1 -0.002295015 0.002956886 0.000442941 16 1 0.001471343 -0.001041277 -0.001179519 ------------------------------------------------------------------- Cartesian Forces: Max 0.023478093 RMS 0.007852725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021955057 RMS 0.006703556 Search for a local minimum. Step number 5 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -1.36D-02 DEPred=-1.57D-02 R= 8.69D-01 TightC=F SS= 1.41D+00 RLast= 2.86D-01 DXNew= 4.2426D-01 8.5777D-01 Trust test= 8.69D-01 RLast= 2.86D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00463 0.00852 0.01707 0.02643 0.02643 Eigenvalues --- 0.02764 0.02796 0.02828 0.02828 0.02829 Eigenvalues --- 0.03708 0.04370 0.06108 0.06334 0.10773 Eigenvalues --- 0.13596 0.15217 0.15999 0.16015 0.16034 Eigenvalues --- 0.16900 0.21994 0.22079 0.22757 0.24346 Eigenvalues --- 0.24977 0.30223 0.31731 0.32075 0.32296 Eigenvalues --- 0.33253 0.33270 0.37305 0.44336 0.44425 Eigenvalues --- 0.53097 0.54744 0.57168 0.62620 0.98655 Eigenvalues --- 1.18026 4.99973 RFO step: Lambda=-1.47694069D-02 EMin= 4.62864030D-03 Quartic linear search produced a step of 0.76728. Iteration 1 RMS(Cart)= 0.12454247 RMS(Int)= 0.03392954 Iteration 2 RMS(Cart)= 0.04842304 RMS(Int)= 0.01000145 Iteration 3 RMS(Cart)= 0.01790399 RMS(Int)= 0.00101092 Iteration 4 RMS(Cart)= 0.00065665 RMS(Int)= 0.00078458 Iteration 5 RMS(Cart)= 0.00000053 RMS(Int)= 0.00078458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88266 -0.00233 -0.00282 -0.01251 -0.01534 2.86732 R2 2.81014 -0.00289 0.00043 -0.01920 -0.01877 2.79137 R3 2.06679 0.00177 0.00278 0.00597 0.00875 2.07554 R4 2.07412 0.00001 0.00021 -0.00049 -0.00028 2.07383 R5 2.59215 -0.00097 -0.00437 0.00594 0.00158 2.59372 R6 2.71700 -0.00581 -0.00011 -0.02494 -0.02506 2.69195 R7 2.69439 -0.01453 -0.01081 -0.02802 -0.03883 2.65556 R8 2.05893 0.00019 0.00026 0.00072 0.00097 2.05991 R9 2.56004 0.00708 -0.00076 0.02016 0.01941 2.57945 R10 2.05810 -0.00008 0.00040 -0.00078 -0.00038 2.05772 R11 2.19133 0.01362 0.06957 -0.04962 0.01996 2.21129 R12 2.33917 0.01609 0.00155 0.01961 0.02115 2.36032 R13 2.09729 -0.00271 -0.00245 -0.01205 -0.01450 2.08279 R14 1.95233 -0.00565 -0.00344 -0.01557 -0.01901 1.93332 R15 1.96800 -0.01078 -0.00871 -0.03059 -0.03930 1.92871 A1 2.05241 -0.00048 0.00306 -0.01220 -0.00916 2.04324 A2 1.90593 -0.00186 -0.00885 -0.00511 -0.01393 1.89200 A3 1.91529 0.00196 0.00696 0.01249 0.01937 1.93466 A4 1.83763 0.00272 0.00728 0.02693 0.03432 1.87194 A5 1.88649 -0.00187 -0.00556 -0.01722 -0.02271 1.86378 A6 1.85540 -0.00050 -0.00372 -0.00406 -0.00754 1.84786 A7 2.12711 0.00976 0.00927 0.02962 0.03889 2.16600 A8 2.10173 0.00629 0.00470 0.01318 0.01788 2.11960 A9 2.05427 -0.01605 -0.01399 -0.04283 -0.05682 1.99745 A10 2.26171 -0.02196 -0.02333 -0.05627 -0.07959 2.18211 A11 2.04318 0.01206 0.01680 0.03381 0.05060 2.09379 A12 1.97828 0.00989 0.00652 0.02246 0.02898 2.00727 A13 2.27853 -0.01833 -0.02053 -0.04820 -0.06874 2.20980 A14 2.05281 0.00910 0.01023 0.02244 0.03267 2.08548 A15 1.95184 0.00923 0.01030 0.02575 0.03605 1.98790 A16 2.14962 0.00009 0.00260 0.00701 0.00961 2.15923 A17 2.04930 0.00238 -0.00012 0.01901 0.01889 2.06819 A18 2.08426 -0.00247 -0.00249 -0.02602 -0.02850 2.05576 A19 1.89370 -0.00219 -0.00400 -0.00622 -0.01223 1.88147 A20 1.82722 0.00431 0.03585 0.03118 0.06505 1.89226 A21 1.69227 0.00735 0.07828 0.10526 0.17904 1.87131 A22 3.52161 0.00277 0.13491 0.32568 0.46059 3.98220 A23 3.13936 0.00002 -0.00083 0.00038 -0.00046 3.13890 D1 0.94248 -0.00022 0.00940 0.04584 0.05527 0.99775 D2 -2.21284 -0.00037 0.00709 0.04344 0.05045 -2.16240 D3 3.03350 0.00156 0.01416 0.06896 0.08319 3.11669 D4 -0.12183 0.00141 0.01185 0.06657 0.07836 -0.04347 D5 -1.22236 0.00101 0.00861 0.06821 0.07689 -1.14547 D6 1.90550 0.00086 0.00629 0.06582 0.07207 1.97757 D7 -0.71076 -0.00577 -0.05882 -0.11195 -0.17210 -0.88286 D8 1.08168 0.00337 0.03943 0.01521 0.05585 1.13753 D9 -2.83732 -0.00517 -0.05500 -0.11855 -0.17491 -3.01223 D10 -1.04488 0.00396 0.04325 0.00860 0.05304 -0.99184 D11 1.46847 -0.00507 -0.05180 -0.11913 -0.17206 1.29641 D12 -3.02228 0.00406 0.04645 0.00802 0.05590 -2.96638 D13 -3.14114 -0.00026 -0.00143 -0.00742 -0.00882 3.13322 D14 0.00579 -0.00018 -0.00083 -0.00687 -0.00767 -0.00188 D15 0.01383 -0.00028 0.00072 -0.00549 -0.00481 0.00902 D16 -3.12243 -0.00020 0.00132 -0.00494 -0.00365 -3.12608 D17 -3.13938 -0.00005 0.00204 0.00137 0.00334 -3.13604 D18 0.00300 0.00001 0.00173 0.00196 0.00362 0.00662 D19 -0.01096 0.00000 -0.00005 -0.00039 -0.00037 -0.01133 D20 3.13142 0.00006 -0.00035 0.00020 -0.00009 3.13133 D21 0.00414 -0.00030 -0.00074 -0.00798 -0.00872 -0.00458 D22 -3.13652 -0.00008 0.00002 -0.00427 -0.00426 -3.14078 D23 3.14056 -0.00037 -0.00129 -0.00847 -0.00975 3.13081 D24 -0.00011 -0.00015 -0.00053 -0.00476 -0.00529 -0.00539 Item Value Threshold Converged? Maximum Force 0.021955 0.000450 NO RMS Force 0.006704 0.000300 NO Maximum Displacement 0.466903 0.001800 NO RMS Displacement 0.120656 0.001200 NO Predicted change in Energy=-6.350346D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012179 -0.065651 -0.044565 2 6 0 0.099260 -0.028208 1.469791 3 6 0 1.278062 -0.011128 2.172641 4 6 0 1.381331 0.033135 3.573402 5 6 0 0.348500 0.071330 4.465022 6 8 0 0.327852 0.107181 5.634453 7 1 0 2.365980 0.044267 4.038201 8 1 0 2.229387 -0.026311 1.640690 9 6 0 -1.071197 0.014720 2.280616 10 8 0 -1.048864 0.052283 3.528880 11 1 0 -2.055203 0.013992 1.784124 12 7 0 0.685291 -1.188306 -0.729024 13 1 0 1.643099 -1.242260 -0.373547 14 1 0 0.215738 -2.055162 -0.464906 15 1 0 -1.047846 -0.098403 -0.330227 16 1 0 0.412485 0.857914 -0.481741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517320 0.000000 3 C 2.553710 1.372539 0.000000 4 C 3.869628 2.464274 1.405259 0.000000 5 C 4.524185 3.007230 2.475054 1.364985 0.000000 6 O 5.690410 4.173127 3.591801 2.315865 1.170163 7 H 4.713962 3.426369 2.160312 1.088897 2.062312 8 H 2.785255 2.136973 1.090057 2.111423 3.394719 9 C 2.566444 1.424517 2.351881 2.772459 2.605834 10 O 3.729508 2.358922 2.694065 2.430678 1.682068 11 H 2.761252 2.177681 3.355924 3.874486 3.601151 12 N 1.477131 2.554221 3.186971 4.526285 5.355205 13 H 2.037777 2.693559 2.851668 4.156147 5.178152 14 H 2.043594 2.804489 3.501894 4.693348 5.370640 15 H 1.098331 2.135614 3.417867 4.599622 4.997300 16 H 1.097425 2.166057 2.924073 4.250071 5.009318 6 7 8 9 10 6 O 0.000000 7 H 2.589583 0.000000 8 H 4.425358 2.402436 0.000000 9 C 3.635122 3.860591 3.362298 0.000000 10 O 2.516307 3.452627 3.783962 1.249028 0.000000 11 H 4.529091 4.962724 4.287180 1.102167 2.014536 12 N 6.503836 5.202921 3.057779 3.686524 4.761943 13 H 6.296581 4.652013 2.424751 3.998998 4.914412 14 H 6.472285 5.413789 3.550289 3.671308 4.689442 15 H 6.124722 5.545965 3.824915 2.613397 3.862048 16 H 6.162677 4.990796 2.930478 3.246985 4.343923 11 12 13 14 15 11 H 0.000000 12 N 3.907907 0.000000 13 H 4.462191 1.023069 0.000000 14 H 3.807454 1.020627 1.645149 0.000000 15 H 2.344756 2.085831 2.924290 2.333172 0.000000 16 H 3.454827 2.079083 2.436565 2.919762 1.752161 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.389461 0.304895 -0.401324 2 6 0 -0.887703 0.170790 -0.231031 3 6 0 -0.212719 -1.023754 -0.267446 4 6 0 1.177348 -1.169456 -0.121718 5 6 0 2.084825 -0.168555 0.072872 6 8 0 3.247231 -0.184015 0.206485 7 1 0 1.619736 -2.163430 -0.166493 8 1 0 -0.759495 -1.953487 -0.425103 9 6 0 -0.056804 1.311771 -0.038631 10 8 0 1.183002 1.251066 0.100170 11 1 0 -0.529043 2.307193 -0.008686 12 7 0 -3.242653 -0.451303 0.537901 13 1 0 -2.917346 -1.421254 0.544342 14 1 0 -3.098287 -0.077992 1.476771 15 1 0 -2.656333 1.365675 -0.302047 16 1 0 -2.695439 0.011853 -1.413670 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5499811 0.9459130 0.8170202 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 420.2193701720 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 9.05D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-5066/610742/Gau-9442.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999969 0.006700 0.001529 0.003858 Ang= 0.90 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=64134385. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -437.995801521 A.U. after 17 cycles NFock= 17 Conv=0.40D-08 -V/T= 2.0089 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 -0.002547092 -0.002299625 -0.003276438 2 6 -0.042444373 0.001366153 0.003166680 3 6 0.025842175 0.001476359 0.029277557 4 6 0.032633034 -0.001677724 -0.043157721 5 6 -0.009173403 -0.001382340 -0.033649594 6 8 -0.030127570 0.001449914 0.034602823 7 1 -0.001301665 0.000008872 -0.002306474 8 1 -0.000740052 -0.000270398 -0.001715463 9 6 0.027097368 -0.003507893 -0.069245918 10 8 -0.001915699 0.002633667 0.075724468 11 1 0.000571777 0.000125884 0.006902367 12 7 -0.001453014 0.004878701 0.004545245 13 1 -0.002364093 -0.003984608 -0.003084190 14 1 0.003969352 -0.000501584 0.001272742 15 1 0.001006718 0.000991551 -0.000673085 16 1 0.000946537 0.000693070 0.001617000 ------------------------------------------------------------------- Cartesian Forces: Max 0.075724468 RMS 0.020949075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091346457 RMS 0.025938699 Search for a local minimum. Step number 6 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.43D-03 DEPred=-6.35D-03 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 6.40D-01 DXNew= 7.1352D-01 1.9194D+00 Trust test= 1.33D+00 RLast= 6.40D-01 DXMaxT set to 7.14D-01 ITU= 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00455 0.00821 0.01657 0.02098 0.02643 Eigenvalues --- 0.02650 0.02768 0.02796 0.02828 0.02829 Eigenvalues --- 0.02835 0.04411 0.05206 0.06307 0.10707 Eigenvalues --- 0.13510 0.15034 0.15996 0.16016 0.16248 Eigenvalues --- 0.16964 0.21987 0.22457 0.22814 0.24942 Eigenvalues --- 0.25630 0.30219 0.31733 0.32100 0.32289 Eigenvalues --- 0.33260 0.33291 0.37317 0.43668 0.44418 Eigenvalues --- 0.53980 0.56097 0.57546 0.70410 1.11260 Eigenvalues --- 1.21440 6.20380 RFO step: Lambda=-1.86347369D-02 EMin= 4.54716063D-03 Quartic linear search produced a step of -0.04412. Iteration 1 RMS(Cart)= 0.07843418 RMS(Int)= 0.00480594 Iteration 2 RMS(Cart)= 0.00555087 RMS(Int)= 0.00175569 Iteration 3 RMS(Cart)= 0.00002289 RMS(Int)= 0.00175562 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00175562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86732 -0.00037 0.00068 -0.01294 -0.01226 2.85506 R2 2.79137 -0.00150 0.00083 -0.01611 -0.01528 2.77609 R3 2.07554 -0.00083 -0.00039 0.00521 0.00482 2.08036 R4 2.07383 0.00028 0.00001 -0.00015 -0.00014 2.07370 R5 2.59372 0.00603 -0.00007 0.04508 0.04501 2.63873 R6 2.69195 -0.01357 0.00111 -0.04913 -0.04802 2.64392 R7 2.65556 -0.04500 0.00171 -0.05076 -0.04905 2.60651 R8 2.05991 0.00020 -0.00004 0.00052 0.00047 2.06038 R9 2.57945 0.03036 -0.00086 0.06894 0.06809 2.64754 R10 2.05772 -0.00216 0.00002 -0.00514 -0.00512 2.05259 R11 2.21129 0.03516 -0.00088 0.06348 0.06260 2.27389 R12 2.36032 0.07572 -0.00093 0.05660 0.05567 2.41599 R13 2.08279 -0.00362 0.00064 -0.02077 -0.02013 2.06266 R14 1.93332 -0.00307 0.00084 -0.02351 -0.02267 1.91065 R15 1.92871 -0.00107 0.00173 -0.03710 -0.03537 1.89334 A1 2.04324 -0.00066 0.00040 -0.00276 -0.00236 2.04088 A2 1.89200 0.00063 0.00061 -0.01395 -0.01336 1.87864 A3 1.93466 -0.00112 -0.00085 0.01008 0.00922 1.94388 A4 1.87194 -0.00006 -0.00151 0.02747 0.02599 1.89793 A5 1.86378 0.00133 0.00100 -0.01280 -0.01177 1.85200 A6 1.84786 -0.00005 0.00033 -0.00799 -0.00759 1.84027 A7 2.16600 0.02516 -0.00172 0.01756 0.01584 2.18184 A8 2.11960 0.02424 -0.00079 -0.00608 -0.00687 2.11273 A9 1.99745 -0.04939 0.00251 -0.01152 -0.00901 1.98844 A10 2.18211 -0.09135 0.00351 -0.05502 -0.05151 2.13061 A11 2.09379 0.04375 -0.00223 0.02827 0.02604 2.11982 A12 2.00727 0.04759 -0.00128 0.02676 0.02548 2.03275 A13 2.20980 -0.08540 0.00303 -0.07716 -0.07413 2.13567 A14 2.08548 0.04113 -0.00144 0.02919 0.02775 2.11323 A15 1.98790 0.04427 -0.00159 0.04799 0.04639 2.03429 A16 2.15923 0.00105 -0.00042 0.04177 0.04134 2.20057 A17 2.06819 0.00562 -0.00083 0.02504 0.02421 2.09240 A18 2.05576 -0.00668 0.00126 -0.06681 -0.06556 1.99021 A19 1.88147 0.00687 0.00054 0.04228 0.03700 1.91847 A20 1.89226 0.00207 -0.00287 0.07864 0.07012 1.96238 A21 1.87131 -0.00425 -0.00790 0.14078 0.12332 1.99462 A22 3.98220 -0.06526 -0.02032 0.19023 0.16991 4.15211 A23 3.13890 0.00022 0.00002 -0.00248 -0.00246 3.13645 D1 0.99775 0.00069 -0.00244 0.02693 0.02450 1.02226 D2 -2.16240 0.00048 -0.00223 0.02394 0.02172 -2.14068 D3 3.11669 0.00065 -0.00367 0.05019 0.04651 -3.11999 D4 -0.04347 0.00045 -0.00346 0.04720 0.04373 0.00026 D5 -1.14547 0.00034 -0.00339 0.03800 0.03462 -1.11085 D6 1.97757 0.00014 -0.00318 0.03501 0.03183 2.00940 D7 -0.88286 -0.00021 0.00759 -0.15568 -0.15046 -1.03332 D8 1.13753 -0.00053 -0.00246 0.07246 0.07238 1.20991 D9 -3.01223 -0.00054 0.00772 -0.15732 -0.15202 3.11893 D10 -0.99184 -0.00086 -0.00234 0.07082 0.07081 -0.92103 D11 1.29641 -0.00108 0.00759 -0.15486 -0.14961 1.14680 D12 -2.96638 -0.00140 -0.00247 0.07327 0.07322 -2.89316 D13 3.13322 0.00021 0.00039 0.00211 0.00250 3.13572 D14 -0.00188 0.00026 0.00034 -0.00114 -0.00081 -0.00269 D15 0.00902 -0.00025 0.00021 0.00489 0.00511 0.01414 D16 -3.12608 -0.00019 0.00016 0.00164 0.00180 -3.12427 D17 -3.13604 0.00006 -0.00015 0.00959 0.00943 -3.12661 D18 0.00662 -0.00017 -0.00016 0.00316 0.00299 0.00961 D19 -0.01133 0.00054 0.00002 0.00715 0.00718 -0.00415 D20 3.13133 0.00031 0.00000 0.00073 0.00075 3.13208 D21 -0.00458 0.00013 0.00038 0.00305 0.00344 -0.00114 D22 -3.14078 0.00018 0.00019 -0.00307 -0.00288 3.13953 D23 3.13081 0.00010 0.00043 0.00619 0.00662 3.13742 D24 -0.00539 0.00014 0.00023 0.00007 0.00030 -0.00510 Item Value Threshold Converged? Maximum Force 0.091346 0.000450 NO RMS Force 0.025939 0.000300 NO Maximum Displacement 0.251368 0.001800 NO RMS Displacement 0.078725 0.001200 NO Predicted change in Energy=-1.112299D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008332 -0.079492 -0.018938 2 6 0 0.132560 -0.032440 1.486041 3 6 0 1.338206 -0.000720 2.189764 4 6 0 1.381029 0.048619 3.567521 5 6 0 0.221519 0.071594 4.353557 6 8 0 0.264425 0.105092 5.555613 7 1 0 2.328253 0.070842 4.098625 8 1 0 2.298636 -0.010858 1.673778 9 6 0 -1.002573 0.008511 2.302919 10 8 0 -1.009489 0.065366 3.580121 11 1 0 -1.997024 -0.002385 1.853086 12 7 0 0.643668 -1.213157 -0.703949 13 1 0 1.635235 -1.223121 -0.506565 14 1 0 0.178107 -2.080969 -0.519605 15 1 0 -1.064581 -0.073438 -0.265430 16 1 0 0.419749 0.825946 -0.482729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510830 0.000000 3 C 2.579367 1.396357 0.000000 4 C 3.842316 2.428539 1.379304 0.000000 5 C 4.380295 2.870780 2.436024 1.401015 0.000000 6 O 5.583482 4.074030 3.534564 2.280900 1.203288 7 H 4.728526 3.414283 2.151526 1.086186 2.122103 8 H 2.848770 2.174304 1.090308 2.105184 3.391523 9 C 2.533908 1.399104 2.343530 2.698589 2.389036 10 O 3.743016 2.387260 2.729309 2.390610 1.453830 11 H 2.744425 2.161193 3.352181 3.788553 3.343615 12 N 1.469044 2.539957 3.213404 4.514558 5.235185 13 H 2.047556 2.765183 2.975346 4.275526 5.224525 14 H 2.070121 2.867257 3.607485 4.763062 5.327580 15 H 1.100881 2.121905 3.436081 4.548343 4.796887 16 H 1.097353 2.166878 2.944343 4.234716 4.898775 6 7 8 9 10 6 O 0.000000 7 H 2.526534 0.000000 8 H 4.384074 2.426403 0.000000 9 C 3.492081 3.784554 3.360681 0.000000 10 O 2.350958 3.377780 3.818854 1.278486 0.000000 11 H 4.339863 4.873996 4.299410 1.091514 1.990595 12 N 6.408098 5.248924 3.136563 3.639208 4.766635 13 H 6.355571 4.833466 2.581391 4.045757 5.035452 14 H 6.457134 5.530051 3.686860 3.704938 4.777540 15 H 5.973498 5.529659 3.882741 2.570404 3.848450 16 H 6.083200 5.020097 2.980097 3.232806 4.373551 11 12 13 14 15 11 H 0.000000 12 N 3.870097 0.000000 13 H 4.500162 1.011071 0.000000 14 H 3.831627 1.001912 1.690945 0.000000 15 H 2.315731 2.099851 2.944304 2.374670 0.000000 16 H 3.461640 2.063254 2.382572 2.917174 1.749099 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355445 0.330826 -0.404827 2 6 0 -0.865968 0.141696 -0.236606 3 6 0 -0.206310 -1.088678 -0.265680 4 6 0 1.160579 -1.190719 -0.111784 5 6 0 1.979139 -0.070406 0.082384 6 8 0 3.170069 -0.165713 0.225586 7 1 0 1.656919 -2.156584 -0.135229 8 1 0 -0.749542 -2.022143 -0.415056 9 6 0 -0.015011 1.237745 -0.057613 10 8 0 1.255373 1.190453 0.078086 11 1 0 -0.427774 2.247804 -0.029126 12 7 0 -3.226592 -0.360459 0.555025 13 1 0 -3.066261 -1.357701 0.509559 14 1 0 -3.161698 0.025681 1.477258 15 1 0 -2.562162 1.411017 -0.355898 16 1 0 -2.688779 0.014436 -1.401305 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6958136 0.9704540 0.8410171 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 425.1640088413 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 8.92D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-5066/610742/Gau-9442.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999928 0.010607 0.001468 0.005416 Ang= 1.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=64134385. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -438.009553208 A.U. after 15 cycles NFock= 15 Conv=0.92D-08 -V/T= 2.0088 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 -0.003251573 -0.004528400 -0.005776452 2 6 -0.039336746 0.002514125 0.014241825 3 6 0.027117167 0.000880254 0.021027173 4 6 0.020695437 -0.001539366 -0.038618673 5 6 0.006896006 0.001249710 0.004706765 6 8 -0.030095818 0.000232580 0.010700293 7 1 -0.002678327 0.000037374 -0.000124166 8 1 -0.002053029 -0.000372422 -0.003644590 9 6 0.015210258 -0.003589159 -0.076992743 10 8 0.005228299 0.001366673 0.067694487 11 1 -0.000602026 0.000252885 0.003579961 12 7 -0.005457386 0.023897570 -0.008214838 13 1 0.001704371 -0.009775784 0.001878289 14 1 0.002629787 -0.011562831 0.008093512 15 1 0.002956737 -0.001010468 -0.001889732 16 1 0.001036843 0.001947259 0.003338889 ------------------------------------------------------------------- Cartesian Forces: Max 0.076992743 RMS 0.019279008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069257334 RMS 0.018208467 Search for a local minimum. Step number 7 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.38D-02 DEPred=-1.11D-02 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 4.28D-01 DXNew= 1.2000D+00 1.2842D+00 Trust test= 1.24D+00 RLast= 4.28D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00461 0.00842 0.01649 0.02577 0.02643 Eigenvalues --- 0.02703 0.02794 0.02811 0.02828 0.02829 Eigenvalues --- 0.03154 0.04419 0.06284 0.08854 0.10678 Eigenvalues --- 0.13588 0.14803 0.15749 0.16039 0.16181 Eigenvalues --- 0.16531 0.22030 0.22596 0.24279 0.24960 Eigenvalues --- 0.25215 0.30260 0.31555 0.31754 0.32119 Eigenvalues --- 0.33192 0.33262 0.35472 0.37600 0.44441 Eigenvalues --- 0.47530 0.54857 0.56221 0.59376 0.88741 Eigenvalues --- 1.21418 4.43749 RFO step: Lambda=-3.51058933D-02 EMin= 4.61329058D-03 Quartic linear search produced a step of 0.09360. Iteration 1 RMS(Cart)= 0.07320823 RMS(Int)= 0.01769264 Iteration 2 RMS(Cart)= 0.03584803 RMS(Int)= 0.00262967 Iteration 3 RMS(Cart)= 0.00239667 RMS(Int)= 0.00094154 Iteration 4 RMS(Cart)= 0.00000232 RMS(Int)= 0.00094154 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85506 0.00262 -0.00115 0.00048 -0.00067 2.85439 R2 2.77609 -0.00328 -0.00143 -0.01321 -0.01464 2.76145 R3 2.08036 -0.00246 0.00045 -0.00234 -0.00189 2.07848 R4 2.07370 0.00058 -0.00001 0.00073 0.00072 2.07442 R5 2.63873 0.01418 0.00421 0.08849 0.09271 2.73144 R6 2.64392 -0.01949 -0.00449 -0.07102 -0.07551 2.56841 R7 2.60651 -0.02347 -0.00459 -0.03198 -0.03657 2.56993 R8 2.06038 -0.00008 0.00004 -0.00093 -0.00089 2.05950 R9 2.64754 0.02787 0.00637 0.10777 0.11414 2.76168 R10 2.05259 -0.00240 -0.00048 -0.00982 -0.01030 2.04230 R11 2.27389 0.00962 0.00586 0.08383 0.08969 2.36358 R12 2.41599 0.06766 0.00521 0.09205 0.09726 2.51325 R13 2.06266 -0.00093 -0.00188 -0.01713 -0.01902 2.04365 R14 1.91065 0.00213 -0.00212 -0.01743 -0.01955 1.89110 R15 1.89334 0.01028 -0.00331 -0.01179 -0.01510 1.87824 A1 2.04088 -0.00128 -0.00022 0.00409 0.00387 2.04476 A2 1.87864 0.00279 -0.00125 -0.00483 -0.00611 1.87253 A3 1.94388 -0.00300 0.00086 -0.00877 -0.00793 1.93595 A4 1.89793 -0.00222 0.00243 0.00498 0.00742 1.90535 A5 1.85200 0.00348 -0.00110 0.00544 0.00434 1.85635 A6 1.84027 0.00029 -0.00071 -0.00106 -0.00182 1.83845 A7 2.18184 0.01052 0.00148 -0.01986 -0.01839 2.16345 A8 2.11273 0.01427 -0.00064 -0.02867 -0.02932 2.08341 A9 1.98844 -0.02478 -0.00084 0.04870 0.04784 2.03628 A10 2.13061 -0.05308 -0.00482 0.01446 0.00963 2.14024 A11 2.11982 0.02222 0.00244 -0.02546 -0.02303 2.09680 A12 2.03275 0.03085 0.00239 0.01098 0.01335 2.04611 A13 2.13567 -0.04740 -0.00694 -0.01034 -0.01734 2.11833 A14 2.11323 0.02494 0.00260 0.00823 0.01077 2.12400 A15 2.03429 0.02247 0.00434 0.00213 0.00641 2.04070 A16 2.20057 -0.01144 0.00387 -0.00225 0.00153 2.20210 A17 2.09240 0.00935 0.00227 0.04305 0.04522 2.13762 A18 1.99021 0.00209 -0.00614 -0.04068 -0.04691 1.94329 A19 1.91847 0.00821 0.00346 0.05527 0.05529 1.97376 A20 1.96238 -0.00036 0.00656 0.04317 0.04635 2.00873 A21 1.99462 -0.00880 0.01154 -0.00715 -0.00054 1.99408 A22 4.15211 -0.06926 0.01590 -0.33507 -0.31916 3.83294 A23 3.13645 0.00010 -0.00023 -0.00228 -0.00251 3.13394 D1 1.02226 0.00095 0.00229 -0.00713 -0.00474 1.01752 D2 -2.14068 0.00140 0.00203 0.00372 0.00566 -2.13502 D3 -3.11999 -0.00063 0.00435 -0.00156 0.00287 -3.11712 D4 0.00026 -0.00019 0.00409 0.00929 0.01326 0.01352 D5 -1.11085 -0.00026 0.00324 -0.01034 -0.00697 -1.11782 D6 2.00940 0.00018 0.00298 0.00052 0.00342 2.01282 D7 -1.03332 0.00292 -0.01408 -0.03939 -0.05455 -1.08787 D8 1.20991 -0.00246 0.00677 0.03034 0.03821 1.24812 D9 3.11893 0.00193 -0.01423 -0.03994 -0.05526 3.06367 D10 -0.92103 -0.00345 0.00663 0.02979 0.03750 -0.88353 D11 1.14680 0.00090 -0.01400 -0.04367 -0.05876 1.08805 D12 -2.89316 -0.00448 0.00685 0.02607 0.03401 -2.85915 D13 3.13572 -0.00113 0.00023 -0.02118 -0.02082 3.11491 D14 -0.00269 -0.00062 -0.00008 -0.01350 -0.01352 -0.01621 D15 0.01414 -0.00194 0.00048 -0.03057 -0.03014 -0.01601 D16 -3.12427 -0.00143 0.00017 -0.02290 -0.02285 3.13606 D17 -3.12661 -0.00195 0.00088 -0.03446 -0.03364 3.12293 D18 0.00961 -0.00047 0.00028 -0.00652 -0.00631 0.00330 D19 -0.00415 -0.00121 0.00067 -0.02542 -0.02468 -0.02883 D20 3.13208 0.00028 0.00007 0.00252 0.00265 3.13473 D21 -0.00114 -0.00109 0.00032 -0.01968 -0.01932 -0.02046 D22 3.13953 0.00028 -0.00027 0.00179 0.00155 3.14108 D23 3.13742 -0.00158 0.00062 -0.02706 -0.02648 3.11094 D24 -0.00510 -0.00021 0.00003 -0.00559 -0.00560 -0.01070 Item Value Threshold Converged? Maximum Force 0.069257 0.000450 NO RMS Force 0.018208 0.000300 NO Maximum Displacement 0.562349 0.001800 NO RMS Displacement 0.097423 0.001200 NO Predicted change in Energy=-2.095857D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004626 -0.077448 0.001699 2 6 0 0.130870 -0.041192 1.505648 3 6 0 1.397368 -0.019199 2.201871 4 6 0 1.487959 0.043913 3.557332 5 6 0 0.294161 0.119244 4.396920 6 8 0 -0.033157 0.202223 5.601227 7 1 0 2.443247 0.059091 4.062493 8 1 0 2.331022 -0.043764 1.640236 9 6 0 -0.988978 -0.014807 2.275398 10 8 0 -1.027592 -0.001762 3.604727 11 1 0 -1.984408 -0.021707 1.852779 12 7 0 0.620803 -1.197881 -0.697486 13 1 0 1.614714 -1.225572 -0.584238 14 1 0 0.171212 -2.075656 -0.573956 15 1 0 -1.079694 -0.061894 -0.230094 16 1 0 0.403151 0.835804 -0.450747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510476 0.000000 3 C 2.609547 1.445416 0.000000 4 C 3.858116 2.461369 1.359950 0.000000 5 C 4.409753 2.900320 2.460584 1.461417 0.000000 6 O 5.606580 4.106083 3.694733 2.552717 1.250751 7 H 4.743498 3.448855 2.135862 1.080737 2.175783 8 H 2.853277 2.204267 1.089838 2.096115 3.431426 9 C 2.478423 1.359143 2.387483 2.789627 2.482996 10 O 3.746197 2.397857 2.801561 2.516412 1.545718 11 H 2.710930 2.143660 3.399747 3.868738 3.418244 12 N 1.461299 2.536093 3.224689 4.516358 5.272048 13 H 2.069728 2.823504 3.043843 4.333619 5.325817 14 H 2.086896 2.909541 3.665745 4.826379 5.435283 15 H 1.099883 2.116293 3.471615 4.576967 4.830067 16 H 1.097733 2.161190 2.959034 4.227126 4.901552 6 7 8 9 10 6 O 0.000000 7 H 2.919035 0.000000 8 H 4.619448 2.427036 0.000000 9 C 3.467251 3.870315 3.380336 0.000000 10 O 2.239760 3.501425 3.891180 1.329953 0.000000 11 H 4.231830 4.949090 4.320718 1.081450 1.996300 12 N 6.485502 5.249637 3.117977 3.581774 4.759931 13 H 6.558510 4.891721 2.618788 4.052491 5.101658 14 H 6.585087 5.587123 3.700812 3.702966 4.816591 15 H 5.930371 5.554463 3.889917 2.507576 3.835646 16 H 6.100670 5.013443 2.977002 3.177016 4.381257 11 12 13 14 15 11 H 0.000000 12 N 3.830713 0.000000 13 H 4.510213 1.000725 0.000000 14 H 3.841151 0.993922 1.675246 0.000000 15 H 2.271229 2.097764 2.956248 2.395463 0.000000 16 H 3.426660 2.060128 2.394781 2.923281 1.747393 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.336735 0.372205 -0.425421 2 6 0 -0.856815 0.139144 -0.232924 3 6 0 -0.241198 -1.168481 -0.213885 4 6 0 1.099308 -1.345765 -0.068707 5 6 0 2.008430 -0.208028 0.052905 6 8 0 3.227568 0.042157 0.177358 7 1 0 1.543736 -2.330812 -0.056085 8 1 0 -0.853112 -2.063069 -0.327992 9 6 0 -0.028650 1.205635 -0.077970 10 8 0 1.285655 1.156674 0.119459 11 1 0 -0.388072 2.225595 -0.083662 12 7 0 -3.241208 -0.254253 0.536281 13 1 0 -3.192087 -1.253735 0.527712 14 1 0 -3.233400 0.147104 1.445529 15 1 0 -2.499872 1.459904 -0.419072 16 1 0 -2.660560 0.035872 -1.418918 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5213044 0.9577641 0.8238359 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 419.2332764788 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 9.17D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-5066/610742/Gau-9442.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999874 0.015003 0.000297 0.005184 Ang= 1.82 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=64134385. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -438.004074945 A.U. after 15 cycles NFock= 15 Conv=0.55D-08 -V/T= 2.0098 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 0.002313789 -0.002808453 -0.005983612 2 6 0.010979640 0.001965456 0.007148661 3 6 -0.010999275 -0.000123084 -0.009135678 4 6 -0.017027701 0.003085501 0.021979042 5 6 -0.065846664 -0.005219255 0.051839568 6 8 0.050007355 -0.002334713 -0.065392889 7 1 0.001179845 0.001046962 0.002845291 8 1 -0.002170744 -0.000925769 -0.001860152 9 6 -0.004046953 -0.003116832 0.007136345 10 8 0.039186638 0.006065959 -0.004715439 11 1 -0.004732349 -0.000707961 -0.003363778 12 7 -0.009151404 0.025354506 -0.012600618 13 1 0.009278355 -0.006251845 0.003545230 14 1 -0.002711409 -0.015945495 0.008914447 15 1 0.002782889 -0.001640637 -0.002434421 16 1 0.000957988 0.001555662 0.002078001 ------------------------------------------------------------------- Cartesian Forces: Max 0.065846664 RMS 0.019449736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087234071 RMS 0.023865744 Search for a local minimum. Step number 8 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 5.48D-03 DEPred=-2.10D-02 R=-2.61D-01 Trust test=-2.61D-01 RLast= 4.27D-01 DXMaxT set to 6.00D-01 ITU= -1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00461 0.00842 0.01691 0.02644 0.02655 Eigenvalues --- 0.02756 0.02797 0.02822 0.02829 0.02832 Eigenvalues --- 0.03159 0.04393 0.06306 0.10686 0.13000 Eigenvalues --- 0.13583 0.14706 0.15446 0.16010 0.16239 Eigenvalues --- 0.16711 0.20318 0.22198 0.22678 0.25007 Eigenvalues --- 0.26603 0.30223 0.31736 0.32115 0.32454 Eigenvalues --- 0.33260 0.33366 0.37487 0.44429 0.44797 Eigenvalues --- 0.49194 0.56142 0.58812 0.66939 0.94995 Eigenvalues --- 1.26957 4.12160 RFO step: Lambda=-2.37828389D-02 EMin= 4.61466518D-03 Quartic linear search produced a step of -0.58347. Iteration 1 RMS(Cart)= 0.12515552 RMS(Int)= 0.00853420 Iteration 2 RMS(Cart)= 0.01265983 RMS(Int)= 0.00028547 Iteration 3 RMS(Cart)= 0.00014119 RMS(Int)= 0.00025717 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00025717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85439 0.00614 0.00039 0.01241 0.01280 2.86719 R2 2.76145 -0.00346 0.00854 -0.01933 -0.01079 2.75066 R3 2.07848 -0.00223 0.00110 -0.01050 -0.00940 2.06908 R4 2.07442 0.00079 -0.00042 0.00175 0.00133 2.07574 R5 2.73144 -0.03925 -0.05409 0.07379 0.01970 2.75114 R6 2.56841 -0.02552 0.04406 -0.10037 -0.05631 2.51210 R7 2.56993 0.00895 0.02134 -0.02659 -0.00525 2.56469 R8 2.05950 -0.00088 0.00052 -0.00259 -0.00207 2.05743 R9 2.76168 0.00477 -0.06660 0.12403 0.05743 2.81911 R10 2.04230 0.00239 0.00601 -0.00976 -0.00376 2.03854 R11 2.36358 -0.07621 -0.05233 0.06235 0.01002 2.37359 R12 2.51325 -0.00579 -0.05675 0.10778 0.05103 2.56428 R13 2.04365 0.00567 0.01110 -0.00801 0.00309 2.04673 R14 1.89110 0.00979 0.01141 0.00229 0.01370 1.90479 R15 1.87824 0.01642 0.00881 0.02514 0.03395 1.91219 A1 2.04476 -0.00118 -0.00226 -0.00532 -0.00761 2.03715 A2 1.87253 0.00296 0.00357 0.01507 0.01859 1.89112 A3 1.93595 -0.00174 0.00462 -0.02169 -0.01701 1.91894 A4 1.90535 -0.00293 -0.00433 -0.01920 -0.02347 1.88188 A5 1.85635 0.00266 -0.00253 0.02478 0.02228 1.87863 A6 1.83845 0.00025 0.00106 0.00704 0.00830 1.84675 A7 2.16345 0.03655 0.01073 0.01695 0.02769 2.19113 A8 2.08341 0.05068 0.01711 0.04278 0.05989 2.14331 A9 2.03628 -0.08723 -0.02791 -0.05968 -0.08759 1.94869 A10 2.14024 -0.04489 -0.00562 -0.05522 -0.06087 2.07937 A11 2.09680 0.01959 0.01344 -0.00556 0.00785 2.10465 A12 2.04611 0.02532 -0.00779 0.06087 0.05305 2.09916 A13 2.11833 0.01007 0.01012 0.00516 0.01518 2.13351 A14 2.12400 -0.00295 -0.00628 0.00722 0.00084 2.12484 A15 2.04070 -0.00705 -0.00374 -0.01208 -0.01591 2.02478 A16 2.20210 -0.06433 -0.00089 -0.12439 -0.12546 2.07664 A17 2.13762 0.03091 -0.02638 0.09789 0.07133 2.20895 A18 1.94329 0.03350 0.02737 0.02693 0.05413 1.99742 A19 1.97376 0.00365 -0.03226 0.02159 -0.01149 1.96228 A20 2.00873 -0.00328 -0.02704 -0.00294 -0.03079 1.97794 A21 1.99408 -0.00429 0.00032 -0.07662 -0.07764 1.91644 A22 3.83294 0.07359 0.18622 0.03314 0.21936 4.05230 A23 3.13394 0.00406 0.00146 0.03082 0.03228 3.16622 D1 1.01752 0.00184 0.00276 0.01283 0.01561 1.03313 D2 -2.13502 0.00096 -0.00330 0.01704 0.01384 -2.12118 D3 -3.11712 -0.00046 -0.00167 -0.00412 -0.00583 -3.12296 D4 0.01352 -0.00134 -0.00774 0.00009 -0.00760 0.00592 D5 -1.11782 0.00060 0.00407 0.00152 0.00549 -1.11233 D6 2.01282 -0.00028 -0.00200 0.00573 0.00372 2.01654 D7 -1.08787 0.00276 0.03183 0.03059 0.06216 -1.02571 D8 1.24812 -0.00330 -0.02229 -0.06588 -0.08776 1.16035 D9 3.06367 0.00207 0.03225 0.03008 0.06189 3.12556 D10 -0.88353 -0.00400 -0.02188 -0.06638 -0.08804 -0.97157 D11 1.08805 0.00181 0.03428 0.01844 0.05242 1.14047 D12 -2.85915 -0.00426 -0.01984 -0.07802 -0.09750 -2.95666 D13 3.11491 0.00511 0.01215 0.02534 0.03735 -3.13093 D14 -0.01621 0.00308 0.00789 0.01469 0.02265 0.00644 D15 -0.01601 0.00520 0.01759 0.02066 0.03818 0.02217 D16 3.13606 0.00317 0.01333 0.01001 0.02348 -3.12365 D17 3.12293 0.00667 0.01963 0.02976 0.04942 -3.11083 D18 0.00330 0.00088 0.00368 0.00253 0.00625 0.00955 D19 -0.02883 0.00655 0.01440 0.03409 0.04845 0.01962 D20 3.13473 0.00076 -0.00155 0.00686 0.00527 3.14000 D21 -0.02046 0.00409 0.01127 0.02012 0.03129 0.01083 D22 3.14108 -0.00024 -0.00091 0.00164 0.00063 -3.14147 D23 3.11094 0.00605 0.01545 0.03013 0.04569 -3.12655 D24 -0.01070 0.00172 0.00327 0.01165 0.01503 0.00433 Item Value Threshold Converged? Maximum Force 0.087234 0.000450 NO RMS Force 0.023866 0.000300 NO Maximum Displacement 0.656908 0.001800 NO RMS Displacement 0.130473 0.001200 NO Predicted change in Energy=-1.950110D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010519 -0.076877 -0.047233 2 6 0 0.138539 -0.020385 1.461621 3 6 0 1.400480 0.019038 2.186481 4 6 0 1.382516 0.055612 3.543042 5 6 0 0.110750 0.043238 4.322753 6 8 0 -0.027438 0.067493 5.570944 7 1 0 2.292182 0.085678 4.122098 8 1 0 2.347875 0.015318 1.650020 9 6 0 -0.902677 0.013170 2.287397 10 8 0 -0.679971 0.099500 3.623168 11 1 0 -1.948865 -0.003225 2.007590 12 7 0 0.599290 -1.212709 -0.723072 13 1 0 1.592158 -1.270157 -0.558995 14 1 0 0.162420 -2.096474 -0.494991 15 1 0 -1.078544 -0.077301 -0.288380 16 1 0 0.397856 0.837471 -0.498630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517251 0.000000 3 C 2.643785 1.455841 0.000000 4 C 3.853333 2.426019 1.357173 0.000000 5 C 4.373319 2.861975 2.495526 1.491808 0.000000 6 O 5.620057 4.113613 3.673675 2.469919 1.256051 7 H 4.765729 3.424553 2.132178 1.078750 2.191051 8 H 2.907093 2.217641 1.088742 2.125341 3.485543 9 C 2.500910 1.329347 2.305374 2.607787 2.273898 10 O 3.735120 2.314437 2.529590 2.064510 1.057273 11 H 2.825758 2.157692 3.354194 3.668675 3.099057 12 N 1.455589 2.531168 3.259541 4.519050 5.222684 13 H 2.062617 2.785287 3.039145 4.316054 5.267926 14 H 2.075853 2.852901 3.632970 4.735590 5.271783 15 H 1.094910 2.132378 3.504252 4.555686 4.763560 16 H 1.098436 2.155399 2.980756 4.232726 4.894790 6 7 8 9 10 6 O 0.000000 7 H 2.734981 0.000000 8 H 4.584591 2.473706 0.000000 9 C 3.398629 3.684902 3.312452 0.000000 10 O 2.054423 3.013771 3.615004 1.356958 0.000000 11 H 4.048997 4.739781 4.311633 1.083084 2.056875 12 N 6.453398 5.294088 3.193300 3.580727 4.716801 13 H 6.479857 4.923510 2.665202 3.996633 4.952678 14 H 6.443164 5.533098 3.719805 3.650577 4.742484 15 H 5.954618 5.553437 3.937806 2.583359 3.935776 16 H 6.132982 5.050226 3.015826 3.183206 4.323833 11 12 13 14 15 11 H 0.000000 12 N 3.925871 0.000000 13 H 4.553166 1.007972 0.000000 14 H 3.886146 1.011888 1.652588 0.000000 15 H 2.456507 2.072012 2.937479 2.379021 0.000000 16 H 3.534828 2.072242 2.423241 2.943379 1.749505 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.371988 0.396882 -0.399323 2 6 0 -0.881817 0.155242 -0.247501 3 6 0 -0.228466 -1.145509 -0.273054 4 6 0 1.117400 -1.212312 -0.111501 5 6 0 1.954202 0.003425 0.105836 6 8 0 3.197732 0.062519 0.272585 7 1 0 1.644441 -2.153476 -0.123363 8 1 0 -0.809941 -2.054838 -0.415768 9 6 0 -0.005163 1.141351 -0.085548 10 8 0 1.314566 0.839374 0.006435 11 1 0 -0.227312 2.200152 -0.033959 12 7 0 -3.241284 -0.239553 0.579460 13 1 0 -3.141509 -1.242539 0.587858 14 1 0 -3.123957 0.124495 1.516275 15 1 0 -2.552408 1.475968 -0.356315 16 1 0 -2.703722 0.077490 -1.396571 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2850790 0.9579046 0.8512163 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 433.7049304764 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 9.19D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/610742/Gau-9442.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999868 0.015407 -0.000632 0.005212 Ang= 1.87 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003736 -0.000896 -0.000001 Ang= -0.44 deg. Keep R1 ints in memory in canonical form, NReq=64134385. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -437.869731606 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0060 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 0.000093415 -0.001897807 0.001152071 2 6 0.014280980 0.000462602 -0.001934307 3 6 0.002820719 -0.000452898 0.004570161 4 6 0.044442098 -0.005728878 0.017407852 5 6 0.450906646 -0.017099327 0.377203447 6 8 0.015731870 -0.004215803 -0.020674795 7 1 0.008086448 -0.000017540 -0.001185028 8 1 -0.000992979 0.000790952 -0.000467273 9 6 -0.010236070 0.001135876 -0.009158305 10 8 -0.526719106 0.024789720 -0.373510911 11 1 -0.000509022 0.001368781 0.006252227 12 7 -0.004435369 0.004453602 -0.008751637 13 1 0.005929390 -0.002339567 0.002382203 14 1 0.000316671 -0.001844171 0.005079662 15 1 -0.000864910 0.000521728 -0.000525186 16 1 0.001149217 0.000072731 0.002159818 ------------------------------------------------------------------- Cartesian Forces: Max 0.526719106 RMS 0.126424707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.951452168 RMS 0.477707672 Search for a local minimum. Step number 9 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.13078867 RMS(Int)= 0.00873982 Iteration 2 RMS(Cart)= 0.01060434 RMS(Int)= 0.00006634 Iteration 3 RMS(Cart)= 0.00008003 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 6 9 8 7 DE= 5.48D-03 DEPred=-1.95D-02 R=-2.81D-01 Trust test=-2.81D-01 RLast= 4.27D-01 DXMaxT set to 3.00D-01 ITU= -1 -1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58347. Iteration 1 RMS(Cart)= 0.05901186 RMS(Int)= 0.00491562 Iteration 2 RMS(Cart)= 0.00484294 RMS(Int)= 0.00065948 Iteration 3 RMS(Cart)= 0.00000746 RMS(Int)= 0.00065946 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85439 0.00614 0.00039 0.00000 0.01319 2.86758 R2 2.76145 -0.00346 0.00854 0.00000 -0.00225 2.75920 R3 2.07848 -0.00223 0.00110 0.00000 -0.00830 2.07018 R4 2.07442 0.00079 -0.00042 0.00000 0.00091 2.07532 R5 2.73144 -0.03925 -0.05409 0.00000 -0.03439 2.69705 R6 2.56841 -0.02552 0.04406 0.00000 -0.01225 2.55616 R7 2.56993 0.00895 0.02134 0.00000 0.01609 2.58603 R8 2.05950 -0.00088 0.00052 0.00000 -0.00155 2.05794 R9 2.76168 0.00477 -0.06660 0.00000 -0.00917 2.75251 R10 2.04230 0.00239 0.00601 0.00000 0.00225 2.04455 R11 2.36358 -0.07621 -0.05233 0.00000 -0.04232 2.32126 R12 2.51325 -0.00579 -0.05675 0.00000 -0.00572 2.50753 R13 2.04365 0.00567 0.01110 0.00000 0.01418 2.05783 R14 1.89110 0.00979 0.01141 0.00000 0.02510 1.91620 R15 1.87824 0.01642 0.00881 0.00000 0.04276 1.92100 A1 2.04476 -0.00118 -0.00226 0.00000 -0.00987 2.03488 A2 1.87253 0.00296 0.00357 0.00000 0.02211 1.89464 A3 1.93595 -0.00174 0.00462 0.00000 -0.01239 1.92356 A4 1.90535 -0.00293 -0.00433 0.00000 -0.02777 1.87758 A5 1.85635 0.00266 -0.00253 0.00000 0.01975 1.87610 A6 1.83845 0.00025 0.00106 0.00000 0.00938 1.84782 A7 2.16345 0.03655 0.01073 0.00000 0.03842 2.20187 A8 2.08341 0.05068 0.01711 0.00000 0.07700 2.16041 A9 2.03628 -0.08723 -0.02791 0.00000 -0.11550 1.92078 A10 2.14024 -0.04489 -0.00562 0.00000 -0.06650 2.07373 A11 2.09680 0.01959 0.01344 0.00000 0.02127 2.11807 A12 2.04611 0.02532 -0.00779 0.00000 0.04525 2.09135 A13 2.11833 0.01007 0.01012 0.00000 0.02521 2.14355 A14 2.12400 -0.00295 -0.00628 0.00000 -0.00552 2.11847 A15 2.04070 -0.00705 -0.00374 0.00000 -0.01974 2.02096 A16 2.20210 -0.06433 -0.00089 0.00000 -0.12650 2.07559 A17 2.13762 0.03091 -0.02638 0.00000 0.04479 2.18241 A18 1.94329 0.03350 0.02737 0.00000 0.08134 2.02464 A19 1.97376 0.00365 -0.03226 0.00000 -0.04576 1.92800 A20 2.00873 -0.00328 -0.02704 0.00000 -0.05981 1.94892 A21 1.99408 -0.00429 0.00032 0.00000 -0.08098 1.91310 A22 3.83294 0.07359 0.18622 0.00000 0.40558 4.23853 A23 3.13394 0.00406 0.00146 0.00000 0.03375 3.16768 D1 1.01752 0.00184 0.00276 0.00000 0.01847 1.03600 D2 -2.13502 0.00096 -0.00330 0.00000 0.01048 -2.12454 D3 -3.11712 -0.00046 -0.00167 0.00000 -0.00745 -3.12457 D4 0.01352 -0.00134 -0.00774 0.00000 -0.01544 -0.00193 D5 -1.11782 0.00060 0.00407 0.00000 0.00964 -1.10818 D6 2.01282 -0.00028 -0.00200 0.00000 0.00165 2.01447 D7 -1.08787 0.00276 0.03183 0.00000 0.09307 -0.99480 D8 1.24812 -0.00330 -0.02229 0.00000 -0.10908 1.13904 D9 3.06367 0.00207 0.03225 0.00000 0.09315 -3.12637 D10 -0.88353 -0.00400 -0.02188 0.00000 -0.10900 -0.99253 D11 1.08805 0.00181 0.03428 0.00000 0.08576 1.17381 D12 -2.85915 -0.00426 -0.01984 0.00000 -0.11638 -2.97554 D13 -3.16828 0.00511 0.01215 0.00000 0.04960 -3.11868 D14 -0.01621 0.00308 0.00789 0.00000 0.03063 0.01442 D15 -0.01601 0.00520 0.01759 0.00000 0.05568 0.03967 D16 -3.14713 0.00317 0.01333 0.00000 0.03671 -3.11041 D17 -3.16026 0.00667 0.01963 0.00000 0.06901 -3.09125 D18 0.00330 0.00088 0.00368 0.00000 0.00989 0.01319 D19 -0.02883 0.00655 0.01440 0.00000 0.06289 0.03406 D20 3.13473 0.00076 -0.00155 0.00000 0.00377 3.13850 D21 -0.02046 0.00409 0.01127 0.00000 0.04258 0.02211 D22 -3.14210 -0.00024 -0.00091 0.00000 -0.00026 3.14082 D23 -3.17224 0.00605 0.01545 0.00000 0.06113 -3.11112 D24 -0.01070 0.00172 0.00327 0.00000 0.01828 0.00759 Item Value Threshold Converged? Maximum Force 1.951452 0.000450 NO RMS Force 0.477708 0.000300 NO Maximum Displacement 0.338514 0.001800 NO RMS Displacement 0.059138 0.001200 NO Predicted change in Energy=-2.286770D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002231 -0.078041 -0.057329 2 6 0 0.139940 -0.015082 1.452142 3 6 0 1.366024 0.028166 2.181383 4 6 0 1.319564 0.055764 3.548781 5 6 0 0.070586 0.015879 4.297143 6 8 0 0.151696 0.008600 5.522799 7 1 0 2.223363 0.088108 4.142642 8 1 0 2.328537 0.031538 1.671957 9 6 0 -0.908883 0.029297 2.305194 10 8 0 -0.673566 0.141187 3.606288 11 1 0 -1.956713 0.013128 2.009196 12 7 0 0.611476 -1.222724 -0.724398 13 1 0 1.601496 -1.269080 -0.510095 14 1 0 0.163717 -2.095991 -0.459273 15 1 0 -1.068853 -0.082334 -0.307131 16 1 0 0.409898 0.830977 -0.515490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517458 0.000000 3 C 2.625877 1.427216 0.000000 4 C 3.843056 2.406747 1.368466 0.000000 5 C 4.356094 2.846015 2.480877 1.456565 0.000000 6 O 5.582923 4.070743 3.555283 2.294098 1.228358 7 H 4.756115 3.404423 2.141299 1.081929 2.159522 8 H 2.904293 2.200103 1.089017 2.130981 3.462685 9 C 2.532796 1.352663 2.278274 2.552094 2.219775 10 O 3.731064 2.307933 2.490594 1.995788 1.023106 11 H 2.845846 2.169576 3.327230 3.620240 3.056903 12 N 1.460108 2.533391 3.252326 4.516191 5.200247 13 H 2.048294 2.749369 2.997056 4.278922 5.206183 14 H 2.064272 2.825642 3.595921 4.693669 5.205013 15 H 1.095492 2.135590 3.483323 4.537804 4.744187 16 H 1.098214 2.158765 2.971835 4.236360 4.892949 6 7 8 9 10 6 O 0.000000 7 H 2.490574 0.000000 8 H 4.423590 2.473569 0.000000 9 C 3.387955 3.631892 3.298770 0.000000 10 O 2.090849 2.946641 3.572993 1.326928 0.000000 11 H 4.097660 4.693640 4.298540 1.088956 2.052698 12 N 6.383966 5.291931 3.203746 3.613512 4.718731 13 H 6.334840 4.886373 2.642262 3.989189 4.910129 14 H 6.341501 5.494547 3.708769 3.648232 4.715378 15 H 5.957021 5.537890 3.933449 2.619598 3.939678 16 H 6.099500 5.053583 3.017483 3.215296 4.317262 11 12 13 14 15 11 H 0.000000 12 N 3.949109 0.000000 13 H 4.544418 1.014009 0.000000 14 H 3.877880 1.016550 1.659389 0.000000 15 H 2.482495 2.073188 2.929219 2.365839 0.000000 16 H 3.555807 2.074117 2.414575 2.937840 1.750502 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.379317 0.374092 -0.385514 2 6 0 -0.883541 0.158269 -0.248569 3 6 0 -0.204746 -1.095773 -0.308242 4 6 0 1.152885 -1.119692 -0.138049 5 6 0 1.936211 0.078934 0.128929 6 8 0 3.143609 -0.067491 0.301017 7 1 0 1.708984 -2.047048 -0.174554 8 1 0 -0.745865 -2.025551 -0.477538 9 6 0 0.007632 1.159973 -0.069414 10 8 0 1.300849 0.867051 -0.019171 11 1 0 -0.245967 2.216210 0.007246 12 7 0 -3.229473 -0.305054 0.588093 13 1 0 -3.063447 -1.305160 0.567161 14 1 0 -3.076701 0.046558 1.529583 15 1 0 -2.584779 1.447644 -0.312200 16 1 0 -2.716315 0.071422 -1.385963 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4002498 0.9696592 0.8654656 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.9692006301 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 9.63D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/610742/Gau-9442.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999987 0.004318 -0.000556 0.002476 Ang= 0.57 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 -0.013684 0.000123 -0.002827 Ang= -1.60 deg. Keep R1 ints in memory in canonical form, NReq=64134385. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -437.809262777 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0048 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 -0.003248434 -0.002700444 0.001094633 2 6 -0.015105635 0.000662184 0.007940920 3 6 0.022712345 0.000050604 0.019672585 4 6 0.080583111 -0.012353296 -0.014757483 5 6 0.603966009 -0.066931465 0.451913290 6 8 -0.029725158 -0.005115212 0.026336578 7 1 0.006577653 -0.000053601 -0.002729912 8 1 -0.000904275 0.001486296 -0.001410203 9 6 -0.010238717 0.000142606 -0.054733686 10 8 -0.660589539 0.081466268 -0.444593906 11 1 0.002426117 0.002446089 0.008491936 12 7 -0.002000205 0.003913695 -0.004153426 13 1 0.001896608 -0.004258587 0.000741158 14 1 0.003066634 -0.000047544 0.003466124 15 1 -0.000653438 0.000919202 -0.000219012 16 1 0.001236924 0.000373205 0.002940406 ------------------------------------------------------------------- Cartesian Forces: Max 0.660589539 RMS 0.159894017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 2.411940068 RMS 0.592849311 Search for a local minimum. Step number 10 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 9 8 10 7 ITU= 0 -1 -1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.88793. Iteration 1 RMS(Cart)= 0.10637561 RMS(Int)= 0.00552398 Iteration 2 RMS(Cart)= 0.00629920 RMS(Int)= 0.00002525 Iteration 3 RMS(Cart)= 0.00002305 RMS(Int)= 0.00001917 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86758 -0.00380 -0.01112 0.00000 -0.01112 2.85646 R2 2.75920 0.00153 0.01499 0.00000 0.01499 2.77420 R3 2.07018 0.00068 0.00904 0.00000 0.00904 2.07922 R4 2.07532 -0.00045 -0.00145 0.00000 -0.00145 2.07388 R5 2.69705 0.82910 -0.05178 0.00000 -0.05178 2.64527 R6 2.55616 0.21154 0.07793 0.00000 0.07793 2.63409 R7 2.58603 0.43620 0.01819 0.00000 0.01819 2.60421 R8 2.05794 -0.00013 0.00217 0.00000 0.00217 2.06011 R9 2.75251 -0.24465 -0.09321 0.00000 -0.09321 2.65930 R10 2.04455 0.00399 0.00714 0.00000 0.00714 2.05169 R11 2.32126 0.02435 -0.04207 0.00000 -0.04207 2.27919 R12 2.50753 -0.54622 -0.08128 0.00000 -0.08128 2.42625 R13 2.05783 -0.00468 0.00429 0.00000 0.00429 2.06212 R14 1.91620 0.00220 -0.00493 0.00000 -0.00493 1.91127 R15 1.92100 -0.00041 -0.02456 0.00000 -0.02456 1.89644 A1 2.03488 -0.00169 0.00533 0.00000 0.00533 2.04021 A2 1.89464 0.00060 -0.01421 0.00000 -0.01420 1.88043 A3 1.92356 -0.00195 0.01804 0.00000 0.01804 1.94159 A4 1.87758 0.00117 0.01808 0.00000 0.01807 1.89565 A5 1.87610 0.00182 -0.02139 0.00000 -0.02140 1.85470 A6 1.84782 0.00029 -0.00671 0.00000 -0.00672 1.84110 A7 2.20187 -1.15277 -0.01778 0.00000 -0.01778 2.18408 A8 2.16041 -1.15400 -0.04234 0.00000 -0.04234 2.11808 A9 1.92078 2.30634 0.06008 0.00000 0.06008 1.98086 A10 2.07373 2.41194 0.05050 0.00000 0.05050 2.12423 A11 2.11807 -1.20690 0.00156 0.00000 0.00156 2.11963 A12 2.09135 -1.20540 -0.05203 0.00000 -0.05203 2.03932 A13 2.14355 1.24181 -0.00699 0.00000 -0.00699 2.13656 A14 2.11847 -0.62785 -0.00466 0.00000 -0.00465 2.11382 A15 2.02096 -0.61594 0.01183 0.00000 0.01184 2.03280 A16 2.07559 0.94601 0.11097 0.00000 0.11098 2.18658 A17 2.18241 -0.46686 -0.07992 0.00000 -0.07991 2.10250 A18 2.02464 -0.48287 -0.03057 0.00000 -0.03056 1.99408 A19 1.92800 0.00435 -0.00846 0.00000 -0.00840 1.91960 A20 1.94892 -0.00202 0.01195 0.00000 0.01201 1.96093 A21 1.91310 -0.00333 0.07239 0.00000 0.07249 1.98559 A22 4.23853 -0.07287 -0.07673 0.00000 -0.07673 4.16179 A23 3.16768 -0.00444 -0.02773 0.00000 -0.02773 3.13995 D1 1.03600 0.00373 -0.01220 0.00000 -0.01220 1.02380 D2 -2.12454 -0.00443 -0.01433 0.00000 -0.01434 -2.13888 D3 -3.12457 0.00456 0.00407 0.00000 0.00408 -3.12050 D4 -0.00193 -0.00360 0.00194 0.00000 0.00193 0.00001 D5 -1.10818 0.00418 -0.00237 0.00000 -0.00236 -1.11054 D6 2.01447 -0.00398 -0.00450 0.00000 -0.00450 2.00997 D7 -0.99480 0.00167 -0.03420 0.00000 -0.03418 -1.02898 D8 1.13904 -0.00092 0.06293 0.00000 0.06290 1.20193 D9 -3.12637 0.00112 -0.03364 0.00000 -0.03361 3.12321 D10 -0.99253 -0.00147 0.06349 0.00000 0.06347 -0.92906 D11 1.17381 -0.00065 -0.02398 0.00000 -0.02396 1.14985 D12 -2.97554 -0.00324 0.07314 0.00000 0.07312 -2.90242 D13 -3.11868 0.13124 -0.02556 0.00000 -0.02554 3.13896 D14 0.01442 0.07764 -0.01519 0.00000 -0.01519 -0.00078 D15 0.03967 0.16551 -0.02267 0.00000 -0.02267 0.01700 D16 -3.11041 0.11192 -0.01231 0.00000 -0.01232 -3.12273 D17 -3.09125 0.15624 -0.03140 0.00000 -0.03141 -3.12265 D18 0.01319 0.02269 -0.00318 0.00000 -0.00318 0.01001 D19 0.03406 0.12179 -0.03393 0.00000 -0.03392 0.00014 D20 3.13850 -0.01175 -0.00570 0.00000 -0.00570 3.13280 D21 0.02211 0.09567 -0.02065 0.00000 -0.02064 0.00148 D22 3.14082 -0.02107 -0.00115 0.00000 -0.00114 3.13968 D23 -3.11112 0.14880 -0.03076 0.00000 -0.03077 3.14130 D24 0.00759 0.03206 -0.01126 0.00000 -0.01127 -0.00368 Item Value Threshold Converged? Maximum Force 2.411940 0.000450 NO RMS Force 0.592849 0.000300 NO Maximum Displacement 0.563068 0.001800 NO RMS Displacement 0.105205 0.001200 NO Predicted change in Energy=-1.049032D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008332 -0.077674 -0.023647 2 6 0 0.134437 -0.029499 1.481886 3 6 0 1.342364 -0.001808 2.188730 4 6 0 1.374974 0.044972 3.565640 5 6 0 0.205206 0.066118 4.347638 6 8 0 0.252045 0.095250 5.552474 7 1 0 2.317517 0.064361 4.104157 8 1 0 2.303112 -0.014577 1.673701 9 6 0 -0.991047 0.016610 2.302931 10 8 0 -0.971529 0.078963 3.585183 11 1 0 -1.992573 0.009360 1.869721 12 7 0 0.636458 -1.215286 -0.706614 13 1 0 1.627825 -1.233725 -0.507160 14 1 0 0.168866 -2.081976 -0.513416 15 1 0 -1.063792 -0.068108 -0.270767 16 1 0 0.423858 0.826409 -0.486647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511573 0.000000 3 C 2.584572 1.399816 0.000000 4 C 3.842621 2.426213 1.378090 0.000000 5 C 4.378078 2.868220 2.441029 1.407241 0.000000 6 O 5.584123 4.074197 3.537370 2.282763 1.206098 7 H 4.731942 3.413350 2.150386 1.085709 2.126299 8 H 2.854994 2.177193 1.090163 2.108179 3.399656 9 C 2.533893 1.393899 2.336277 2.682032 2.369451 10 O 3.742768 2.378819 2.703831 2.346831 1.402215 11 H 2.756091 2.162428 3.350178 3.770647 3.312631 12 N 1.468042 2.539222 3.217740 4.515065 5.231963 13 H 2.047681 2.763453 2.977739 4.276295 5.223265 14 H 2.069510 2.862704 3.606354 4.755765 5.314647 15 H 1.100277 2.123448 3.441382 4.547349 4.791454 16 H 1.097449 2.165978 2.947412 4.235126 4.898587 6 7 8 9 10 6 O 0.000000 7 H 2.522846 0.000000 8 H 4.389056 2.431780 0.000000 9 C 3.480085 3.767399 3.353862 0.000000 10 O 2.316815 3.329770 3.792860 1.283915 0.000000 11 H 4.313740 4.855162 4.300222 1.091227 1.997544 12 N 6.406361 5.254234 3.144096 3.636441 4.762375 13 H 6.354377 4.839932 2.588144 4.039609 5.022654 14 H 6.445327 5.526793 3.689529 3.698820 4.771652 15 H 5.972290 5.530891 3.888427 2.576119 3.859856 16 H 6.085646 5.024156 2.984285 3.231017 4.368704 11 12 13 14 15 11 H 0.000000 12 N 3.879312 0.000000 13 H 4.505786 1.011400 0.000000 14 H 3.837296 1.003553 1.687641 0.000000 15 H 2.334593 2.096862 2.942677 2.373602 0.000000 16 H 3.472632 2.064486 2.386233 2.919664 1.749247 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.358624 0.336358 -0.402672 2 6 0 -0.868451 0.143708 -0.237979 3 6 0 -0.207007 -1.089538 -0.270853 4 6 0 1.159075 -1.183172 -0.115335 5 6 0 1.974401 -0.054204 0.087155 6 8 0 3.167345 -0.155361 0.233183 7 1 0 1.661988 -2.145043 -0.140738 8 1 0 -0.750265 -2.022406 -0.422784 9 6 0 -0.012258 1.228887 -0.058324 10 8 0 1.263138 1.154093 0.068996 11 1 0 -0.407304 2.245511 -0.023826 12 7 0 -3.227679 -0.353615 0.558488 13 1 0 -3.067095 -1.351259 0.515485 14 1 0 -3.152890 0.028563 1.483402 15 1 0 -2.564902 1.415872 -0.350619 16 1 0 -2.692457 0.021964 -1.399721 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7766779 0.9699995 0.8436617 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 426.3404294725 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 8.90D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Lowest energy guess from the checkpoint file: "/scratch/webmo-5066/610742/Gau-9442.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000147 -0.000082 0.000434 Ang= 0.05 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999989 -0.004130 0.000479 -0.002050 Ang= -0.53 deg. Keep R1 ints in memory in canonical form, NReq=64134385. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -438.010528114 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0087 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 -0.003215695 -0.004275265 -0.004957739 2 6 -0.037859310 0.002532088 0.013839547 3 6 0.026746178 0.000661186 0.021395201 4 6 0.023096950 -0.001864448 -0.036245133 5 6 0.022711428 0.002424875 0.005448978 6 8 -0.029521803 -0.000024363 0.012019210 7 1 -0.001982837 -0.000049636 -0.000300026 8 1 -0.001895390 -0.000223313 -0.003326425 9 6 0.014425339 -0.003441598 -0.075437021 10 8 -0.015329042 0.000630045 0.060045130 11 1 -0.000142961 0.000440091 0.004394477 12 7 -0.005026402 0.021627741 -0.007939079 13 1 0.001646234 -0.009191153 0.001795703 14 1 0.002720404 -0.010193833 0.007684131 15 1 0.002558657 -0.000806744 -0.001678085 16 1 0.001068250 0.001754327 0.003261132 ------------------------------------------------------------------- Cartesian Forces: Max 0.075437021 RMS 0.018768034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068297123 RMS 0.015373094 Search for a local minimum. Step number 11 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 9 8 10 7 11 ITU= 0 0 -1 -1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00462 0.00841 0.01632 0.01962 0.02643 Eigenvalues --- 0.02690 0.02792 0.02811 0.02826 0.02829 Eigenvalues --- 0.04230 0.04471 0.06305 0.10680 0.12732 Eigenvalues --- 0.13592 0.14910 0.15844 0.16013 0.16328 Eigenvalues --- 0.16589 0.21852 0.22644 0.24838 0.25225 Eigenvalues --- 0.30131 0.31733 0.32077 0.32266 0.33254 Eigenvalues --- 0.33298 0.37176 0.43601 0.44311 0.46033 Eigenvalues --- 0.50553 0.56352 0.60317 0.87314 1.24563 Eigenvalues --- 1.64312 8.81084 RFO step: Lambda=-2.73008017D-02 EMin= 4.61844413D-03 Quartic linear search produced a step of -0.07589. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.880 Iteration 1 RMS(Cart)= 0.11004247 RMS(Int)= 0.00658629 Iteration 2 RMS(Cart)= 0.00846191 RMS(Int)= 0.00027559 Iteration 3 RMS(Cart)= 0.00012381 RMS(Int)= 0.00025990 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00025990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85646 0.00188 -0.00011 0.01683 0.01672 2.87318 R2 2.77420 -0.00274 0.00014 -0.01111 -0.01097 2.76323 R3 2.07922 -0.00212 0.00009 -0.00969 -0.00960 2.06962 R4 2.07388 0.00047 -0.00001 0.00263 0.00262 2.07650 R5 2.64527 0.03330 -0.00050 0.05423 0.05374 2.69900 R6 2.63409 -0.00571 0.00075 -0.05693 -0.05618 2.57791 R7 2.60421 -0.01871 0.00017 -0.01194 -0.01176 2.59245 R8 2.06011 -0.00010 0.00002 -0.00203 -0.00201 2.05810 R9 2.65930 0.01540 -0.00089 0.06217 0.06128 2.72058 R10 2.05169 -0.00187 0.00007 -0.00392 -0.00385 2.04784 R11 2.27919 0.01086 -0.00040 0.01209 0.01169 2.29089 R12 2.42625 0.05977 -0.00078 0.06742 0.06664 2.49289 R13 2.06212 -0.00162 0.00004 0.00166 0.00170 2.06382 R14 1.91127 0.00213 -0.00005 0.01059 0.01055 1.92182 R15 1.89644 0.00902 -0.00024 0.03379 0.03355 1.92999 A1 2.04021 -0.00130 0.00005 -0.00421 -0.00417 2.03604 A2 1.88043 0.00251 -0.00014 0.01739 0.01723 1.89767 A3 1.94159 -0.00285 0.00017 -0.02173 -0.02151 1.92008 A4 1.89565 -0.00184 0.00017 -0.02237 -0.02214 1.87351 A5 1.85470 0.00327 -0.00020 0.02453 0.02437 1.87907 A6 1.84110 0.00030 -0.00006 0.00689 0.00701 1.84810 A7 2.18408 -0.02121 -0.00017 -0.03060 -0.03077 2.15331 A8 2.11808 -0.01740 -0.00041 0.00623 0.00582 2.12390 A9 1.98086 0.03862 0.00058 0.02426 0.02482 2.00568 A10 2.12423 0.00087 0.00048 0.02431 0.02469 2.14892 A11 2.11963 -0.00438 0.00001 -0.04053 -0.04062 2.07900 A12 2.03932 0.00351 -0.00050 0.01626 0.01565 2.05497 A13 2.13656 -0.02688 -0.00007 0.01274 0.01219 2.14875 A14 2.11382 0.01418 -0.00005 0.00309 0.00257 2.11639 A15 2.03280 0.01270 0.00011 -0.01600 -0.01637 2.01643 A16 2.18658 0.02343 0.00106 -0.04961 -0.04942 2.13716 A17 2.10250 -0.00747 -0.00077 0.04407 0.04243 2.14493 A18 1.99408 -0.01594 -0.00029 0.00497 0.00380 1.99788 A19 1.91960 0.00780 -0.00009 0.03280 0.03240 1.95200 A20 1.96093 -0.00057 0.00011 -0.01842 -0.01863 1.94231 A21 1.98559 -0.00820 0.00069 -0.09770 -0.09759 1.88800 A22 4.16179 -0.06830 -0.00074 -0.22265 -0.22339 3.93840 A23 3.13995 -0.00034 -0.00027 0.03547 0.03520 3.17515 D1 1.02380 0.00044 -0.00012 0.02062 0.02050 1.04430 D2 -2.13888 0.00159 -0.00014 0.01405 0.01398 -2.12490 D3 -3.12050 -0.00089 0.00004 0.00207 0.00208 -3.11842 D4 0.00001 0.00027 0.00002 -0.00450 -0.00444 -0.00443 D5 -1.11054 -0.00060 -0.00002 0.00877 0.00867 -1.10187 D6 2.00997 0.00055 -0.00004 0.00220 0.00215 2.01212 D7 -1.02898 0.00278 -0.00033 0.04539 0.04495 -0.98403 D8 1.20193 -0.00233 0.00061 -0.07287 -0.07207 1.12987 D9 3.12321 0.00186 -0.00032 0.04338 0.04282 -3.11716 D10 -0.92906 -0.00325 0.00061 -0.07488 -0.07420 -1.00326 D11 1.14985 0.00077 -0.00023 0.03372 0.03338 1.18323 D12 -2.90242 -0.00435 0.00070 -0.08453 -0.08364 -2.98606 D13 3.13896 -0.00166 -0.00025 0.07479 0.07433 -3.06989 D14 -0.00078 -0.00109 -0.00015 0.04588 0.04596 0.04519 D15 0.01700 -0.00220 -0.00022 0.08104 0.08059 0.09760 D16 -3.12273 -0.00162 -0.00012 0.05213 0.05223 -3.07051 D17 -3.12265 -0.00262 -0.00030 0.09390 0.09364 -3.02902 D18 0.01001 -0.00039 -0.00003 0.01158 0.01164 0.02165 D19 0.00014 -0.00219 -0.00033 0.08744 0.08702 0.08716 D20 3.13280 0.00004 -0.00005 0.00512 0.00503 3.13783 D21 0.00148 -0.00175 -0.00020 0.05622 0.05578 0.05726 D22 3.13968 0.00023 -0.00001 -0.00438 -0.00460 3.13508 D23 3.14130 -0.00231 -0.00029 0.08381 0.08372 -3.05817 D24 -0.00368 -0.00033 -0.00011 0.02321 0.02334 0.01966 Item Value Threshold Converged? Maximum Force 0.068297 0.000450 NO RMS Force 0.015373 0.000300 NO Maximum Displacement 0.472805 0.001800 NO RMS Displacement 0.112987 0.001200 NO Predicted change in Energy=-1.547910D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003473 -0.082964 -0.042949 2 6 0 0.101926 0.007011 1.471612 3 6 0 1.342837 0.069139 2.176013 4 6 0 1.428516 0.067964 3.545200 5 6 0 0.281390 -0.064824 4.404917 6 8 0 0.127546 -0.154948 5.604019 7 1 0 2.387196 0.110090 4.048689 8 1 0 2.272881 0.094974 1.609892 9 6 0 -1.009939 0.066189 2.259782 10 8 0 -0.944738 0.269023 3.561644 11 1 0 -2.024689 0.032899 1.857397 12 7 0 0.635348 -1.240940 -0.673790 13 1 0 1.621505 -1.310546 -0.435252 14 1 0 0.178023 -2.110541 -0.395008 15 1 0 -1.054305 -0.093372 -0.326580 16 1 0 0.429082 0.820238 -0.501776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520422 0.000000 3 C 2.596309 1.428251 0.000000 4 C 3.863721 2.462382 1.371866 0.000000 5 C 4.456577 2.939668 2.472373 1.439668 0.000000 6 O 5.648789 4.135658 3.643949 2.445597 1.212285 7 H 4.739293 3.445927 2.144592 1.083671 2.142874 8 H 2.813140 2.177132 1.089102 2.111658 3.435657 9 C 2.520282 1.364169 2.354269 2.756514 2.507250 10 O 3.743807 2.352103 2.681963 2.381813 1.525109 11 H 2.781758 2.161478 3.382759 3.843765 3.437646 12 N 1.462237 2.538636 3.215312 4.488009 5.225113 13 H 2.068547 2.771499 2.966461 4.216815 5.174453 14 H 2.065305 2.823843 3.566224 4.672779 5.218710 15 H 1.095194 2.140197 3.469247 4.602295 4.916500 16 H 1.098835 2.159312 2.927397 4.235894 4.988064 6 7 8 9 10 6 O 0.000000 7 H 2.755959 0.000000 8 H 4.540701 2.441522 0.000000 9 C 3.539307 3.839615 3.346654 0.000000 10 O 2.345387 3.371092 3.767320 1.319181 0.000000 11 H 4.324878 4.926707 4.305138 1.092126 2.031380 12 N 6.391254 5.214985 3.111493 3.608518 4.766085 13 H 6.327725 4.765523 2.565617 4.010375 5.005579 14 H 6.309930 5.436736 3.643124 3.632812 4.751633 15 H 6.047526 5.570306 3.854292 2.591659 3.906613 16 H 6.190528 5.004523 2.895642 3.203993 4.324650 11 12 13 14 15 11 H 0.000000 12 N 3.886563 0.000000 13 H 4.511741 1.016982 0.000000 14 H 3.810460 1.021309 1.650834 0.000000 15 H 2.393188 2.071809 2.941646 2.364801 0.000000 16 H 3.493793 2.078603 2.442650 2.943449 1.750946 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.387530 0.355671 -0.340375 2 6 0 -0.879080 0.186714 -0.252532 3 6 0 -0.220772 -1.074083 -0.382611 4 6 0 1.132255 -1.233460 -0.221577 5 6 0 2.010720 -0.159017 0.161196 6 8 0 3.192837 -0.082443 0.418820 7 1 0 1.599747 -2.206001 -0.321367 8 1 0 -0.813982 -1.962152 -0.596103 9 6 0 -0.047813 1.253194 -0.072052 10 8 0 1.265911 1.142325 -0.117594 11 1 0 -0.411834 2.276890 0.038731 12 7 0 -3.187822 -0.375814 0.640747 13 1 0 -2.998449 -1.374661 0.614412 14 1 0 -3.007495 -0.042290 1.589069 15 1 0 -2.629264 1.418329 -0.231870 16 1 0 -2.740629 0.067401 -1.340204 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4744904 0.9584716 0.8388769 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 421.2604330984 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 1.01D-03 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-5066/610742/Gau-9442.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999987 -0.004212 -0.002839 -0.000338 Ang= -0.58 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=64134385. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -438.011597468 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0095 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 0.002127580 -0.003486761 0.003101224 2 6 -0.001568868 -0.001813490 -0.000861190 3 6 0.000877532 -0.000909585 0.003497265 4 6 0.005723310 -0.007412179 0.003776985 5 6 -0.019100196 0.030694129 -0.002699039 6 8 0.003087041 -0.003476985 -0.031229671 7 1 0.001926300 -0.002725258 -0.000323973 8 1 -0.000222624 0.001802568 -0.000337788 9 6 0.006194475 0.007169270 -0.009507025 10 8 -0.000324715 -0.023244081 0.033386108 11 1 0.000761620 0.002868861 0.002928735 12 7 -0.002486211 -0.002453710 -0.006251822 13 1 -0.000577293 -0.000781352 0.001279421 14 1 0.003313930 0.003360051 0.002167284 15 1 -0.000773987 0.000874446 -0.000150691 16 1 0.001042107 -0.000465926 0.001224177 ------------------------------------------------------------------- Cartesian Forces: Max 0.033386108 RMS 0.009587290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075224649 RMS 0.020541716 Search for a local minimum. Step number 12 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 9 8 10 7 11 12 DE= -1.07D-03 DEPred=-1.55D-02 R= 6.91D-02 Trust test= 6.91D-02 RLast= 3.96D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 -1 -1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00456 0.00809 0.01673 0.02654 0.02701 Eigenvalues --- 0.02793 0.02799 0.02825 0.02839 0.03477 Eigenvalues --- 0.04474 0.06293 0.07437 0.10638 0.13597 Eigenvalues --- 0.14799 0.15822 0.16000 0.16245 0.16521 Eigenvalues --- 0.21451 0.22485 0.24022 0.24836 0.28597 Eigenvalues --- 0.30215 0.31746 0.32094 0.32276 0.33253 Eigenvalues --- 0.33321 0.37424 0.42398 0.44400 0.46701 Eigenvalues --- 0.50655 0.56202 0.60530 0.90353 1.16238 Eigenvalues --- 1.43157 21.21321 RFO step: Lambda=-1.24942039D-02 EMin= 4.55651486D-03 Quartic linear search produced a step of -0.48482. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.899 Iteration 1 RMS(Cart)= 0.08694525 RMS(Int)= 0.00349845 Iteration 2 RMS(Cart)= 0.00514469 RMS(Int)= 0.00011625 Iteration 3 RMS(Cart)= 0.00001563 RMS(Int)= 0.00011591 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87318 -0.00136 -0.00811 0.00887 0.00077 2.87395 R2 2.76323 0.00122 0.00532 -0.01214 -0.00682 2.75640 R3 2.06962 0.00078 0.00466 -0.00468 -0.00002 2.06959 R4 2.07650 -0.00049 -0.00127 0.00227 0.00100 2.07749 R5 2.69900 -0.01951 -0.02605 0.03582 0.00977 2.70877 R6 2.57791 0.00971 0.02724 -0.03660 -0.00936 2.56854 R7 2.59245 -0.03109 0.00570 -0.03368 -0.02798 2.56447 R8 2.05810 0.00003 0.00097 -0.00113 -0.00016 2.05795 R9 2.72058 -0.00994 -0.02971 0.03228 0.00257 2.72315 R10 2.04784 0.00145 0.00187 0.00037 0.00224 2.05008 R11 2.29089 -0.03102 -0.00567 -0.00713 -0.01280 2.27808 R12 2.49289 0.02936 -0.03231 0.05200 0.01969 2.51258 R13 2.06382 -0.00187 -0.00082 -0.00199 -0.00281 2.06101 R14 1.92182 -0.00021 -0.00511 0.00694 0.00182 1.92364 R15 1.92999 -0.00375 -0.01627 0.01745 0.00118 1.93118 A1 2.03604 0.00254 0.00202 -0.00588 -0.00386 2.03219 A2 1.89767 -0.00105 -0.00836 0.01103 0.00268 1.90035 A3 1.92008 -0.00129 0.01043 -0.01360 -0.00319 1.91689 A4 1.87351 -0.00015 0.01073 -0.00894 0.00177 1.87528 A5 1.87907 -0.00069 -0.01181 0.01495 0.00311 1.88218 A6 1.84810 0.00053 -0.00340 0.00336 -0.00012 1.84798 A7 2.15331 0.01778 0.01492 -0.03620 -0.02134 2.13197 A8 2.12390 0.02395 -0.00282 -0.00043 -0.00330 2.12059 A9 2.00568 -0.04163 -0.01204 0.03702 0.02493 2.03061 A10 2.14892 -0.07522 -0.01197 -0.00224 -0.01419 2.13473 A11 2.07900 0.03681 0.01970 -0.01869 0.00102 2.08003 A12 2.05497 0.03857 -0.00759 0.02096 0.01340 2.06837 A13 2.14875 -0.06501 -0.00591 -0.05439 -0.06053 2.08822 A14 2.11639 0.03188 -0.00124 0.02804 0.02656 2.14295 A15 2.01643 0.03422 0.00794 0.02787 0.03557 2.05201 A16 2.13716 0.00434 0.02396 0.02834 0.05199 2.18915 A17 2.14493 0.00154 -0.02057 0.01608 -0.00479 2.14014 A18 1.99788 -0.00392 -0.00184 -0.04198 -0.04412 1.95376 A19 1.95200 -0.00058 -0.01571 0.03091 0.01517 1.96717 A20 1.94231 -0.00203 0.00903 -0.00398 0.00502 1.94732 A21 1.88800 -0.00067 0.04731 -0.03108 0.01618 1.90418 A22 3.93840 -0.00222 0.10830 0.02718 0.13548 4.07388 A23 3.17515 -0.00822 -0.01707 -0.00303 -0.02010 3.15506 D1 1.04430 -0.00191 -0.00994 0.01181 0.00199 1.04629 D2 -2.12490 0.00197 -0.00678 0.03043 0.02351 -2.10139 D3 -3.11842 -0.00115 -0.00101 0.00462 0.00374 -3.11467 D4 -0.00443 0.00272 0.00215 0.02324 0.02526 0.02083 D5 -1.10187 -0.00182 -0.00420 0.00741 0.00335 -1.09852 D6 2.01212 0.00205 -0.00104 0.02603 0.02487 2.03699 D7 -0.98403 0.00101 -0.02179 -0.01919 -0.04102 -1.02504 D8 1.12987 -0.00168 0.03494 -0.04033 -0.00540 1.12447 D9 -3.11716 0.00076 -0.02076 -0.02256 -0.04329 3.12274 D10 -1.00326 -0.00193 0.03598 -0.04370 -0.00767 -1.01093 D11 1.18323 0.00055 -0.01618 -0.02929 -0.04551 1.13772 D12 -2.98606 -0.00213 0.04055 -0.05043 -0.00989 -2.99595 D13 -3.06989 -0.02276 -0.03604 -0.01334 -0.04922 -3.11912 D14 0.04519 -0.01487 -0.02228 -0.01215 -0.03454 0.01065 D15 0.09760 -0.02728 -0.03907 -0.03036 -0.06933 0.02826 D16 -3.07051 -0.01939 -0.02532 -0.02917 -0.05465 -3.12516 D17 -3.02902 -0.03174 -0.04540 -0.04102 -0.08660 -3.11561 D18 0.02165 -0.00432 -0.00564 -0.00872 -0.01454 0.00711 D19 0.08716 -0.02738 -0.04219 -0.02491 -0.06693 0.02023 D20 3.13783 0.00004 -0.00244 0.00738 0.00513 -3.14023 D21 0.05726 -0.02214 -0.02704 -0.03624 -0.06315 -0.00590 D22 3.13508 0.00057 0.00223 -0.00503 -0.00267 3.13241 D23 -3.05817 -0.02994 -0.04059 -0.03685 -0.07757 -3.13574 D24 0.01966 -0.00722 -0.01132 -0.00564 -0.01709 0.00257 Item Value Threshold Converged? Maximum Force 0.075225 0.000450 NO RMS Force 0.020542 0.000300 NO Maximum Displacement 0.393269 0.001800 NO RMS Displacement 0.089261 0.001200 NO Predicted change in Energy=-1.104749D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009573 -0.060527 -0.019979 2 6 0 0.101483 -0.010058 1.497230 3 6 0 1.358905 0.022616 2.184629 4 6 0 1.445006 0.041906 3.538818 5 6 0 0.240467 0.036902 4.329784 6 8 0 0.171154 0.053161 5.533190 7 1 0 2.392470 0.058282 4.066981 8 1 0 2.280944 0.021192 1.605143 9 6 0 -1.012383 0.013530 2.275823 10 8 0 -1.023404 0.085669 3.603419 11 1 0 -2.020605 -0.008778 1.860512 12 7 0 0.632304 -1.207995 -0.670452 13 1 0 1.626634 -1.283815 -0.466061 14 1 0 0.170320 -2.082391 -0.412859 15 1 0 -1.046014 -0.050695 -0.311634 16 1 0 0.449199 0.850394 -0.450733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520828 0.000000 3 C 2.586099 1.433421 0.000000 4 C 3.838749 2.444552 1.357060 0.000000 5 C 4.356976 2.836350 2.419255 1.441029 0.000000 6 O 5.556682 4.037056 3.553103 2.366505 1.205510 7 H 4.732394 3.443387 2.147737 1.084856 2.168096 8 H 2.794070 2.182355 1.089019 2.106732 3.404036 9 C 2.514078 1.359213 2.373058 2.763099 2.406020 10 O 3.770601 2.389679 2.773506 2.469643 1.458545 11 H 2.767769 2.152959 3.395162 3.850940 3.348408 12 N 1.458626 2.532917 3.192779 4.465499 5.167752 13 H 2.076128 2.793395 2.967255 4.222509 5.163902 14 H 2.065945 2.819175 3.548342 4.664034 5.195093 15 H 1.095182 2.142520 3.467036 4.586909 4.817205 16 H 1.099363 2.157741 2.908250 4.190680 4.853728 6 7 8 9 10 6 O 0.000000 7 H 2.661585 0.000000 8 H 4.458900 2.464642 0.000000 9 C 3.465944 3.847502 3.360933 0.000000 10 O 2.269811 3.447294 3.862121 1.329600 0.000000 11 H 4.277407 4.934393 4.309227 1.090639 2.010238 12 N 6.347310 5.210077 3.067124 3.588545 4.762448 13 H 6.316403 4.789175 2.533980 4.020627 5.045677 14 H 6.317918 5.439614 3.598907 3.608419 4.717622 15 H 5.971118 5.568422 3.840294 2.588473 3.917493 16 H 6.043197 4.981313 2.875673 3.204790 4.380584 11 12 13 14 15 11 H 0.000000 12 N 3.857697 0.000000 13 H 4.510101 1.017947 0.000000 14 H 3.777333 1.021936 1.661747 0.000000 15 H 2.381134 2.069987 2.947453 2.370128 0.000000 16 H 3.489980 2.078165 2.437507 2.946259 1.751278 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.351928 0.342133 -0.406191 2 6 0 -0.848781 0.172821 -0.248717 3 6 0 -0.217731 -1.113612 -0.288233 4 6 0 1.119987 -1.270745 -0.122612 5 6 0 1.952023 -0.114417 0.094614 6 8 0 3.146830 -0.108932 0.254802 7 1 0 1.604374 -2.241248 -0.142810 8 1 0 -0.829719 -2.000547 -0.445652 9 6 0 -0.028648 1.241719 -0.068993 10 8 0 1.294581 1.186746 0.048814 11 1 0 -0.399781 2.266188 -0.021903 12 7 0 -3.188185 -0.330399 0.581719 13 1 0 -3.039230 -1.337170 0.602703 14 1 0 -3.041264 0.049006 1.519172 15 1 0 -2.594152 1.409557 -0.369345 16 1 0 -2.663752 -0.002907 -1.402340 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5175333 0.9834008 0.8479976 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.8829268228 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 9.21D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-5066/610742/Gau-9442.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999954 0.009083 0.001751 0.002539 Ang= 1.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=64134385. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -438.021164771 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001030298 -0.000615236 0.002774941 2 6 -0.003163264 0.000917514 0.001107272 3 6 0.006593357 -0.000819474 -0.003908133 4 6 -0.006350991 -0.001274293 -0.008855290 5 6 -0.011088351 0.007622535 0.012758007 6 8 -0.003234306 -0.002069305 0.000287143 7 1 -0.002498530 -0.000139178 0.001251631 8 1 -0.000421949 0.000365094 -0.001568066 9 6 -0.006002120 0.001057122 -0.016067812 10 8 0.023416705 -0.005192026 0.013129274 11 1 0.001462504 0.000699095 0.001211493 12 7 -0.002240001 -0.003262755 -0.006957796 13 1 -0.002279533 -0.000949833 0.001817618 14 1 0.004653119 0.003923556 0.002257277 15 1 -0.000759667 0.000746013 -0.000093969 16 1 0.000882730 -0.001008828 0.000856407 ------------------------------------------------------------------- Cartesian Forces: Max 0.023416705 RMS 0.006014968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055583942 RMS 0.013275764 Search for a local minimum. Step number 13 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 9 8 10 7 11 12 13 DE= -9.57D-03 DEPred=-1.10D-02 R= 8.66D-01 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 2.5227D-01 8.1758D-01 Trust test= 8.66D-01 RLast= 2.73D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 -1 -1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00457 0.00832 0.01701 0.02642 0.02676 Eigenvalues --- 0.02760 0.02794 0.02828 0.02836 0.03278 Eigenvalues --- 0.04486 0.06341 0.10596 0.13067 0.14239 Eigenvalues --- 0.14898 0.15851 0.16004 0.16332 0.20209 Eigenvalues --- 0.21424 0.22491 0.24090 0.25331 0.27811 Eigenvalues --- 0.30273 0.31750 0.32103 0.32495 0.33268 Eigenvalues --- 0.33406 0.37431 0.41791 0.44378 0.46313 Eigenvalues --- 0.50684 0.56144 0.60660 0.86469 1.16823 Eigenvalues --- 1.92137 16.27516 RFO step: Lambda=-5.67907762D-03 EMin= 4.57294070D-03 Quartic linear search produced a step of -0.09770. Iteration 1 RMS(Cart)= 0.04043004 RMS(Int)= 0.00114712 Iteration 2 RMS(Cart)= 0.00120174 RMS(Int)= 0.00030286 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00030286 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87395 -0.00069 -0.00007 0.00384 0.00376 2.87771 R2 2.75640 0.00157 0.00067 0.00396 0.00463 2.76103 R3 2.06959 0.00076 0.00000 -0.00129 -0.00129 2.06830 R4 2.07749 -0.00082 -0.00010 -0.00122 -0.00132 2.07618 R5 2.70877 -0.01486 -0.00095 0.01084 0.00989 2.71866 R6 2.56854 -0.01651 0.00091 -0.01624 -0.01533 2.55322 R7 2.56447 0.00402 0.00273 0.00227 0.00500 2.56947 R8 2.05795 0.00048 0.00002 -0.00010 -0.00008 2.05787 R9 2.72315 0.01912 -0.00025 0.01849 0.01824 2.74139 R10 2.05008 -0.00157 -0.00022 -0.00119 -0.00141 2.04867 R11 2.27808 0.00044 0.00125 -0.00737 -0.00612 2.27197 R12 2.51258 0.01263 -0.00192 0.01609 0.01417 2.52675 R13 2.06101 -0.00183 0.00027 -0.00221 -0.00194 2.05907 R14 1.92364 -0.00179 -0.00018 0.00304 0.00286 1.92651 R15 1.93118 -0.00489 -0.00012 0.00343 0.00332 1.93450 A1 2.03219 0.00150 0.00038 0.00700 0.00738 2.03957 A2 1.90035 -0.00084 -0.00026 0.00113 0.00087 1.90122 A3 1.91689 -0.00049 0.00031 -0.00981 -0.00950 1.90739 A4 1.87528 0.00015 -0.00017 -0.00474 -0.00492 1.87036 A5 1.88218 -0.00080 -0.00030 0.00278 0.00249 1.88467 A6 1.84798 0.00042 0.00001 0.00359 0.00361 1.85159 A7 2.13197 0.02700 0.00208 -0.00578 -0.00369 2.12828 A8 2.12059 0.02859 0.00032 0.01785 0.01817 2.13877 A9 2.03061 -0.05558 -0.00244 -0.01204 -0.01447 2.01614 A10 2.13473 -0.04128 0.00139 0.00979 0.01118 2.14591 A11 2.08003 0.01902 -0.00010 -0.01751 -0.01761 2.06242 A12 2.06837 0.02228 -0.00131 0.00778 0.00647 2.07484 A13 2.08822 -0.00076 0.00591 0.02330 0.02917 2.11739 A14 2.14295 0.00275 -0.00260 -0.00709 -0.00974 2.13321 A15 2.05201 -0.00198 -0.00348 -0.01612 -0.01965 2.03236 A16 2.18915 -0.03961 -0.00508 -0.03054 -0.03574 2.15341 A17 2.14014 0.02044 0.00047 0.02775 0.02810 2.16824 A18 1.95376 0.01924 0.00431 0.00343 0.00762 1.96138 A19 1.96717 -0.00135 -0.00148 -0.00865 -0.01098 1.95620 A20 1.94732 -0.00128 -0.00049 -0.02395 -0.02532 1.92200 A21 1.90418 -0.00111 -0.00158 -0.05815 -0.06143 1.84274 A22 4.07388 -0.00730 -0.01324 -0.04927 -0.06251 4.01137 A23 3.15506 -0.00270 0.00196 -0.05971 -0.05774 3.09731 D1 1.04629 -0.00036 -0.00019 0.03142 0.03119 1.07748 D2 -2.10139 0.00027 -0.00230 0.03805 0.03576 -2.06562 D3 -3.11467 0.00022 -0.00037 0.03100 0.03061 -3.08407 D4 0.02083 0.00086 -0.00247 0.03762 0.03518 0.05602 D5 -1.09852 -0.00002 -0.00033 0.03053 0.03018 -1.06833 D6 2.03699 0.00061 -0.00243 0.03715 0.03476 2.07175 D7 -1.02504 0.00126 0.00401 0.01082 0.01437 -1.01068 D8 1.12447 -0.00218 0.00053 -0.09030 -0.08933 1.03514 D9 3.12274 0.00122 0.00423 0.00827 0.01205 3.13479 D10 -1.01093 -0.00222 0.00075 -0.09285 -0.09165 -1.10258 D11 1.13772 0.00104 0.00445 0.00509 0.00909 1.14681 D12 -2.99595 -0.00240 0.00097 -0.09604 -0.09461 -3.09056 D13 -3.11912 -0.00471 0.00481 -0.01473 -0.00994 -3.12906 D14 0.01065 -0.00261 0.00337 -0.00919 -0.00585 0.00480 D15 0.02826 -0.00557 0.00677 -0.02113 -0.01432 0.01394 D16 -3.12516 -0.00348 0.00534 -0.01559 -0.01023 -3.13539 D17 -3.11561 -0.00673 0.00846 -0.05931 -0.05084 3.11673 D18 0.00711 -0.00112 0.00142 -0.01342 -0.01199 -0.00488 D19 0.02023 -0.00588 0.00654 -0.05304 -0.04651 -0.02628 D20 -3.14023 -0.00027 -0.00050 -0.00715 -0.00766 3.13529 D21 -0.00590 -0.00344 0.00617 -0.03541 -0.02923 -0.03513 D22 3.13241 0.00092 0.00026 -0.00256 -0.00229 3.13012 D23 -3.13574 -0.00550 0.00758 -0.04076 -0.03319 3.11426 D24 0.00257 -0.00114 0.00167 -0.00791 -0.00625 -0.00368 Item Value Threshold Converged? Maximum Force 0.055584 0.000450 NO RMS Force 0.013276 0.000300 NO Maximum Displacement 0.161582 0.001800 NO RMS Displacement 0.040243 0.001200 NO Predicted change in Energy=-3.107095D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017937 -0.049942 -0.038790 2 6 0 0.091045 -0.011639 1.481791 3 6 0 1.346894 0.022366 2.182795 4 6 0 1.436338 0.042554 3.539407 5 6 0 0.249457 0.074296 4.372938 6 8 0 0.143886 0.088451 5.570483 7 1 0 2.389470 0.057625 4.055743 8 1 0 2.263716 0.024812 1.595173 9 6 0 -1.011642 -0.005505 2.262513 10 8 0 -0.966886 0.000163 3.598849 11 1 0 -2.032395 -0.022597 1.881688 12 7 0 0.618083 -1.206630 -0.699577 13 1 0 1.605875 -1.309674 -0.469458 14 1 0 0.169320 -2.068430 -0.377311 15 1 0 -1.032201 -0.011954 -0.344884 16 1 0 0.487156 0.855494 -0.447550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522819 0.000000 3 C 2.589749 1.438652 0.000000 4 C 3.850183 2.458970 1.359706 0.000000 5 C 4.419545 2.896759 2.450264 1.450679 0.000000 6 O 5.612394 4.090258 3.595556 2.407864 1.202273 7 H 4.732963 3.451490 2.143861 1.084109 2.163458 8 H 2.778299 2.175933 1.088976 2.113034 3.431570 9 C 2.521507 1.351104 2.360047 2.761407 2.459803 10 O 3.768926 2.366705 2.712800 2.404333 1.443676 11 H 2.809420 2.160795 3.392975 3.845046 3.379728 12 N 1.461076 2.542467 3.217090 4.494328 5.244718 13 H 2.072184 2.790516 2.979237 4.234178 5.215750 14 H 2.052269 2.773586 3.508882 4.626259 5.211772 15 H 1.094498 2.144394 3.471374 4.602648 4.889574 16 H 1.098666 2.152018 2.889977 4.178234 4.889159 6 7 8 9 10 6 O 0.000000 7 H 2.708881 0.000000 8 H 4.505643 2.464000 0.000000 9 C 3.505245 3.845416 3.342788 0.000000 10 O 2.264719 3.387799 3.801594 1.337098 0.000000 11 H 4.284360 4.928066 4.305915 1.089613 2.021006 12 N 6.419950 5.229648 3.080654 3.587851 4.737609 13 H 6.369698 4.791761 2.544859 4.001989 4.988577 14 H 6.326851 5.394548 3.557928 3.552323 4.623840 15 H 6.031985 5.574782 3.824689 2.607486 3.944293 16 H 6.076423 4.953286 2.831769 3.214366 4.383968 11 12 13 14 15 11 H 0.000000 12 N 3.884572 0.000000 13 H 4.519011 1.019463 0.000000 14 H 3.759795 1.023691 1.627234 0.000000 15 H 2.440927 2.067969 2.942625 2.381973 0.000000 16 H 3.541825 2.081589 2.437204 2.941986 1.752556 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.370455 0.322032 -0.427627 2 6 0 -0.864420 0.177668 -0.254434 3 6 0 -0.216402 -1.106706 -0.267744 4 6 0 1.124247 -1.260446 -0.100938 5 6 0 2.000192 -0.115428 0.060694 6 8 0 3.190461 -0.067336 0.223190 7 1 0 1.598995 -2.235076 -0.102657 8 1 0 -0.833527 -1.992386 -0.411260 9 6 0 -0.047740 1.239832 -0.080299 10 8 0 1.272544 1.130815 0.100793 11 1 0 -0.386107 2.275218 -0.053104 12 7 0 -3.214774 -0.309979 0.583526 13 1 0 -3.041455 -1.312003 0.655717 14 1 0 -3.002790 0.073109 1.508863 15 1 0 -2.625809 1.386223 -0.442396 16 1 0 -2.662466 -0.074794 -1.409627 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6506812 0.9653651 0.8389966 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.3058481079 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 9.09D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-5066/610742/Gau-9442.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999988 0.004702 -0.000455 -0.001328 Ang= 0.56 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=64134385. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -438.022807271 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000598987 0.002568364 0.003905830 2 6 0.005968323 0.001457969 -0.003141208 3 6 0.001647200 -0.001357769 -0.003536925 4 6 -0.001773355 0.003431657 0.002345133 5 6 -0.006110321 -0.009383278 -0.013895361 6 8 0.000463219 0.002759628 0.000700305 7 1 -0.000005726 0.000691979 0.000177831 8 1 0.000531259 -0.000555150 0.000246458 9 6 -0.002063166 -0.002248832 -0.000409427 10 8 -0.000268496 0.004282836 0.013591346 11 1 0.001277972 -0.000175044 0.001546305 12 7 -0.000232704 -0.007674964 -0.000962586 13 1 -0.000511347 0.002664238 0.000338042 14 1 0.001053692 0.003782586 -0.000554639 15 1 -0.001237256 0.000972002 0.000046278 16 1 0.000661723 -0.001216222 -0.000397382 ------------------------------------------------------------------- Cartesian Forces: Max 0.013895361 RMS 0.003925269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037146483 RMS 0.008351670 Search for a local minimum. Step number 14 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 9 8 10 7 11 12 13 14 DE= -1.64D-03 DEPred=-3.11D-03 R= 5.29D-01 TightC=F SS= 1.41D+00 RLast= 2.39D-01 DXNew= 4.2426D-01 7.1717D-01 Trust test= 5.29D-01 RLast= 2.39D-01 DXMaxT set to 4.24D-01 ITU= 1 1 -1 0 0 -1 -1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00445 0.00772 0.01685 0.02545 0.02655 Eigenvalues --- 0.02785 0.02802 0.02830 0.02920 0.03082 Eigenvalues --- 0.04431 0.06336 0.10631 0.12762 0.13914 Eigenvalues --- 0.15239 0.16006 0.16116 0.17205 0.21352 Eigenvalues --- 0.22401 0.23197 0.24222 0.26222 0.30249 Eigenvalues --- 0.31745 0.31967 0.32419 0.32577 0.33273 Eigenvalues --- 0.33578 0.37454 0.41528 0.44400 0.47113 Eigenvalues --- 0.50965 0.56255 0.60537 0.82748 1.13639 Eigenvalues --- 1.99745 13.62030 RFO step: Lambda=-1.16263373D-03 EMin= 4.45054811D-03 Quartic linear search produced a step of -0.30671. Iteration 1 RMS(Cart)= 0.03082270 RMS(Int)= 0.00046575 Iteration 2 RMS(Cart)= 0.00060434 RMS(Int)= 0.00005359 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00005359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87771 -0.00242 -0.00115 -0.00392 -0.00508 2.87264 R2 2.76103 0.00163 -0.00142 0.00544 0.00402 2.76506 R3 2.06830 0.00121 0.00040 0.00192 0.00232 2.07062 R4 2.07618 -0.00057 0.00040 -0.00262 -0.00221 2.07396 R5 2.71866 -0.01151 -0.00303 0.00592 0.00288 2.72154 R6 2.55322 0.00935 0.00470 0.00214 0.00684 2.56005 R7 2.56947 -0.01118 -0.00153 -0.00089 -0.00243 2.56705 R8 2.05787 0.00031 0.00003 0.00054 0.00057 2.05843 R9 2.74139 -0.00306 -0.00559 0.00996 0.00437 2.74575 R10 2.04867 0.00009 0.00043 -0.00149 -0.00105 2.04762 R11 2.27197 0.00069 0.00188 -0.00472 -0.00284 2.26912 R12 2.52675 0.01359 -0.00435 0.01721 0.01287 2.53962 R13 2.05907 -0.00174 0.00059 -0.00642 -0.00583 2.05324 R14 1.92651 -0.00069 -0.00088 0.00014 -0.00074 1.92577 R15 1.93450 -0.00382 -0.00102 -0.00519 -0.00621 1.92828 A1 2.03957 -0.00110 -0.00226 0.00218 -0.00009 2.03947 A2 1.90122 -0.00045 -0.00027 -0.00223 -0.00250 1.89872 A3 1.90739 0.00127 0.00291 -0.00242 0.00049 1.90788 A4 1.87036 0.00125 0.00151 0.00544 0.00696 1.87732 A5 1.88467 -0.00083 -0.00076 -0.00605 -0.00682 1.87785 A6 1.85159 -0.00006 -0.00111 0.00342 0.00233 1.85392 A7 2.12828 0.01010 0.00113 -0.01092 -0.00980 2.11848 A8 2.13877 0.00976 -0.00557 0.00206 -0.00353 2.13524 A9 2.01614 -0.01986 0.00444 0.00888 0.01330 2.02944 A10 2.14591 -0.03715 -0.00343 -0.01619 -0.01963 2.12628 A11 2.06242 0.01909 0.00540 0.00109 0.00647 2.06889 A12 2.07484 0.01805 -0.00198 0.01518 0.01318 2.08801 A13 2.11739 -0.02497 -0.00895 0.00408 -0.00493 2.11246 A14 2.13321 0.01269 0.00299 0.00447 0.00740 2.14062 A15 2.03236 0.01235 0.00603 -0.00822 -0.00225 2.03011 A16 2.15341 0.00057 0.01096 -0.00038 0.01062 2.16403 A17 2.16824 0.00077 -0.00862 0.01256 0.00398 2.17222 A18 1.96138 -0.00128 -0.00234 -0.01217 -0.01447 1.94691 A19 1.95620 -0.00360 0.00337 -0.02484 -0.02134 1.93486 A20 1.92200 -0.00102 0.00777 -0.01589 -0.00799 1.91401 A21 1.84274 0.00200 0.01884 -0.01995 -0.00083 1.84191 A22 4.01137 0.00143 0.01917 0.01381 0.03298 4.04436 A23 3.09731 0.00364 0.01771 0.01099 0.02871 3.12602 D1 1.07748 -0.00006 -0.00957 0.03740 0.02786 1.10534 D2 -2.06562 -0.00036 -0.01097 0.04761 0.03662 -2.02900 D3 -3.08407 0.00044 -0.00939 0.04439 0.03503 -3.04903 D4 0.05602 0.00014 -0.01079 0.05461 0.04379 0.09981 D5 -1.06833 0.00082 -0.00926 0.04592 0.03670 -1.03164 D6 2.07175 0.00052 -0.01066 0.05614 0.04545 2.11720 D7 -1.01068 -0.00033 -0.00441 -0.02389 -0.02822 -1.03889 D8 1.03514 -0.00074 0.02740 -0.07438 -0.04706 0.98808 D9 3.13479 0.00003 -0.00370 -0.02680 -0.03042 3.10436 D10 -1.10258 -0.00038 0.02811 -0.07729 -0.04927 -1.15185 D11 1.14681 -0.00012 -0.00279 -0.03052 -0.03322 1.11359 D12 -3.09056 -0.00052 0.02902 -0.08102 -0.05207 3.14056 D13 -3.12906 0.00276 0.00305 -0.00001 0.00306 -3.12600 D14 0.00480 0.00227 0.00179 0.01269 0.01450 0.01930 D15 0.01394 0.00302 0.00439 -0.00956 -0.00518 0.00877 D16 -3.13539 0.00253 0.00314 0.00315 0.00626 -3.12912 D17 3.11673 0.00459 0.01559 -0.01519 0.00037 3.11711 D18 -0.00488 0.00031 0.00368 -0.01530 -0.01165 -0.01653 D19 -0.02628 0.00434 0.01427 -0.00560 0.00869 -0.01758 D20 3.13529 0.00005 0.00235 -0.00571 -0.00333 3.13196 D21 -0.03513 0.00446 0.00897 0.02962 0.03859 0.00346 D22 3.13012 0.00047 0.00070 0.01244 0.01315 -3.13991 D23 3.11426 0.00495 0.01018 0.01688 0.02706 3.14131 D24 -0.00368 0.00096 0.00192 -0.00029 0.00162 -0.00206 Item Value Threshold Converged? Maximum Force 0.037146 0.000450 NO RMS Force 0.008352 0.000300 NO Maximum Displacement 0.097929 0.001800 NO RMS Displacement 0.030910 0.001200 NO Predicted change in Energy=-1.012714D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024940 -0.048750 -0.034739 2 6 0 0.097306 -0.003497 1.482997 3 6 0 1.360979 0.037009 2.172637 4 6 0 1.436583 0.059610 3.528765 5 6 0 0.235665 0.039409 4.346427 6 8 0 0.151414 0.037223 5.544234 7 1 0 2.379759 0.091649 4.061192 8 1 0 2.275976 0.053153 1.581840 9 6 0 -1.011167 -0.007139 2.261809 10 8 0 -0.985399 0.004725 3.605417 11 1 0 -2.029075 -0.027080 1.882326 12 7 0 0.597537 -1.225669 -0.688930 13 1 0 1.587513 -1.319104 -0.465940 14 1 0 0.154672 -2.070065 -0.325489 15 1 0 -1.025002 0.021295 -0.340235 16 1 0 0.524352 0.836621 -0.448500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520134 0.000000 3 C 2.581640 1.440179 0.000000 4 C 3.834455 2.445979 1.358422 0.000000 5 C 4.387116 2.867092 2.447794 1.452991 0.000000 6 O 5.581068 4.061802 3.581998 2.390455 1.200769 7 H 4.726683 3.444668 2.146518 1.083552 2.163614 8 H 2.773243 2.181646 1.089275 2.120174 3.435985 9 C 2.519797 1.354722 2.374232 2.757012 2.429483 10 O 3.778145 2.382642 2.749434 2.423816 1.428739 11 H 2.809730 2.163681 3.403066 3.837846 3.347426 12 N 1.463206 2.541889 3.219591 4.488307 5.204439 13 H 2.059458 2.783863 2.975307 4.228629 5.179954 14 H 2.046236 2.746747 3.483615 4.586294 5.126718 15 H 1.095724 2.141112 3.465210 4.585851 4.853288 16 H 1.097494 2.149150 2.865255 4.153860 4.869313 6 7 8 9 10 6 O 0.000000 7 H 2.677292 0.000000 8 H 4.496063 2.481822 0.000000 9 C 3.482510 3.840041 3.357275 0.000000 10 O 2.247757 3.396995 3.838460 1.343907 0.000000 11 H 4.262422 4.919285 4.316270 1.086528 2.014774 12 N 6.375442 5.241689 3.099829 3.574857 4.739300 13 H 6.326468 4.807578 2.559389 3.989361 4.994832 14 H 6.236531 5.372801 3.556106 3.508412 4.588740 15 H 6.000932 5.565061 3.819927 2.602236 3.945885 16 H 6.057308 4.933036 2.793615 3.227309 4.405183 11 12 13 14 15 11 H 0.000000 12 N 3.866143 0.000000 13 H 4.501487 1.019072 0.000000 14 H 3.717121 1.020404 1.623793 0.000000 15 H 2.439319 2.075846 2.938998 2.401174 0.000000 16 H 3.563526 2.077546 2.403698 2.932681 1.754131 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362903 0.310387 -0.428230 2 6 0 -0.858095 0.167973 -0.266749 3 6 0 -0.221517 -1.123825 -0.278682 4 6 0 1.120108 -1.262834 -0.117342 5 6 0 1.974898 -0.104539 0.079813 6 8 0 3.162914 -0.077673 0.252269 7 1 0 1.612994 -2.227758 -0.125585 8 1 0 -0.840844 -2.007845 -0.425185 9 6 0 -0.043162 1.236661 -0.096274 10 8 0 1.286591 1.147468 0.076608 11 1 0 -0.380015 2.269431 -0.074841 12 7 0 -3.198840 -0.285164 0.614603 13 1 0 -3.031606 -1.287944 0.685118 14 1 0 -2.940093 0.099620 1.523567 15 1 0 -2.612608 1.375829 -0.483839 16 1 0 -2.667963 -0.126489 -1.387694 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5812206 0.9744845 0.8464310 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 423.8927873996 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 9.14D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-5066/610742/Gau-9442.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999988 0.004790 -0.000347 0.000785 Ang= 0.56 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=64134385. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -438.023943834 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001669927 0.002654332 0.002210647 2 6 0.002582216 -0.000134179 -0.001169847 3 6 -0.000245708 -0.000168640 -0.000914865 4 6 -0.003083977 0.000200339 -0.001370077 5 6 -0.003037251 -0.001608641 -0.009305379 6 8 -0.000094615 0.000615455 0.007971012 7 1 -0.000088007 0.000207310 0.000520237 8 1 0.000127640 -0.000081926 0.000450840 9 6 -0.000206117 -0.001245997 -0.001029535 10 8 0.004845648 0.001089544 0.004124422 11 1 0.000177385 -0.000003753 -0.000339559 12 7 0.000472804 -0.003844870 0.000323694 13 1 0.000303174 0.001255308 -0.000330577 14 1 -0.000124760 0.000819420 -0.000277700 15 1 -0.000357367 0.000571851 -0.000399129 16 1 0.000398862 -0.000325554 -0.000464185 ------------------------------------------------------------------- Cartesian Forces: Max 0.009305379 RMS 0.002332879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016959610 RMS 0.004241000 Search for a local minimum. Step number 15 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 7 11 12 13 14 15 DE= -1.14D-03 DEPred=-1.01D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-01 DXNew= 7.1352D-01 4.8360D-01 Trust test= 1.12D+00 RLast= 1.61D-01 DXMaxT set to 4.84D-01 ITU= 1 1 1 -1 0 0 -1 -1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00423 0.00755 0.01687 0.02632 0.02710 Eigenvalues --- 0.02791 0.02829 0.02854 0.02921 0.03429 Eigenvalues --- 0.04433 0.06338 0.10677 0.13737 0.13992 Eigenvalues --- 0.15185 0.16001 0.16065 0.16948 0.21249 Eigenvalues --- 0.21992 0.23699 0.24249 0.27003 0.30150 Eigenvalues --- 0.30620 0.31762 0.32099 0.32529 0.33263 Eigenvalues --- 0.33483 0.37388 0.41455 0.44283 0.46593 Eigenvalues --- 0.50688 0.55824 0.61290 0.83264 1.03705 Eigenvalues --- 2.25708 10.45723 RFO step: Lambda=-4.52958142D-04 EMin= 4.23002513D-03 Quartic linear search produced a step of 0.16735. Iteration 1 RMS(Cart)= 0.02676968 RMS(Int)= 0.00033327 Iteration 2 RMS(Cart)= 0.00039036 RMS(Int)= 0.00001747 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00001746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87264 -0.00105 -0.00085 -0.00429 -0.00514 2.86750 R2 2.76506 0.00181 0.00067 0.00547 0.00615 2.77121 R3 2.07062 0.00049 0.00039 0.00167 0.00206 2.07268 R4 2.07396 0.00009 -0.00037 0.00028 -0.00009 2.07388 R5 2.72154 -0.00693 0.00048 -0.00046 0.00002 2.72157 R6 2.56005 -0.00236 0.00114 -0.00096 0.00018 2.56024 R7 2.56705 -0.00254 -0.00041 -0.00166 -0.00207 2.56498 R8 2.05843 -0.00014 0.00009 -0.00067 -0.00058 2.05786 R9 2.74575 0.00185 0.00073 0.00128 0.00201 2.74776 R10 2.04762 0.00019 -0.00018 0.00070 0.00052 2.04814 R11 2.26912 0.00796 -0.00048 0.00956 0.00909 2.27821 R12 2.53962 0.00423 0.00215 0.00358 0.00574 2.54535 R13 2.05324 -0.00005 -0.00098 -0.00088 -0.00186 2.05138 R14 1.92577 0.00011 -0.00012 -0.00072 -0.00085 1.92492 R15 1.92828 -0.00072 -0.00104 -0.00289 -0.00393 1.92435 A1 2.03947 -0.00169 -0.00002 -0.00803 -0.00805 2.03142 A2 1.89872 0.00045 -0.00042 0.00271 0.00229 1.90101 A3 1.90788 0.00102 0.00008 0.00583 0.00589 1.91376 A4 1.87732 0.00066 0.00116 0.00425 0.00543 1.88275 A5 1.87785 -0.00006 -0.00114 -0.00359 -0.00473 1.87312 A6 1.85392 -0.00029 0.00039 -0.00069 -0.00031 1.85361 A7 2.11848 0.00971 -0.00164 0.00745 0.00579 2.12427 A8 2.13524 0.00725 -0.00059 -0.00513 -0.00575 2.12950 A9 2.02944 -0.01696 0.00223 -0.00239 -0.00019 2.02925 A10 2.12628 -0.01611 -0.00329 -0.00544 -0.00873 2.11755 A11 2.06889 0.00851 0.00108 0.00564 0.00672 2.07560 A12 2.08801 0.00760 0.00221 -0.00020 0.00201 2.09002 A13 2.11246 -0.00488 -0.00082 0.00634 0.00550 2.11796 A14 2.14062 0.00295 0.00124 -0.00024 0.00097 2.14159 A15 2.03011 0.00193 -0.00038 -0.00608 -0.00648 2.02363 A16 2.16403 -0.00782 0.00178 0.00045 0.00217 2.16621 A17 2.17222 0.00352 0.00067 -0.00094 -0.00032 2.17190 A18 1.94691 0.00430 -0.00242 0.00059 -0.00188 1.94503 A19 1.93486 -0.00116 -0.00357 -0.00336 -0.00694 1.92791 A20 1.91401 -0.00024 -0.00134 0.00290 0.00155 1.91557 A21 1.84191 0.00093 -0.00014 0.01317 0.01300 1.85491 A22 4.04436 0.00111 0.00552 0.00036 0.00588 4.05023 A23 3.12602 0.00080 0.00480 0.01443 0.01923 3.14524 D1 1.10534 -0.00004 0.00466 0.03448 0.03914 1.14449 D2 -2.02900 0.00009 0.00613 0.04631 0.05243 -1.97657 D3 -3.04903 -0.00001 0.00586 0.03657 0.04243 -3.00660 D4 0.09981 0.00012 0.00733 0.04840 0.05572 0.15553 D5 -1.03164 0.00045 0.00614 0.04042 0.04658 -0.98506 D6 2.11720 0.00058 0.00761 0.05225 0.05986 2.17706 D7 -1.03889 -0.00042 -0.00472 -0.03722 -0.04196 -1.08086 D8 0.98808 -0.00011 -0.00788 -0.02138 -0.02926 0.95882 D9 3.10436 -0.00036 -0.00509 -0.03859 -0.04369 3.06067 D10 -1.15185 -0.00005 -0.00825 -0.02275 -0.03099 -1.18284 D11 1.11359 -0.00032 -0.00556 -0.03811 -0.04366 1.06992 D12 3.14056 -0.00000 -0.00871 -0.02227 -0.03096 3.10960 D13 -3.12600 0.00031 0.00051 0.00056 0.00110 -3.12489 D14 0.01930 0.00027 0.00243 0.00099 0.00344 0.02274 D15 0.00877 0.00027 -0.00087 -0.01060 -0.01149 -0.00272 D16 -3.12912 0.00023 0.00105 -0.01017 -0.00915 -3.13827 D17 3.11711 0.00104 0.00006 0.00977 0.00985 3.12695 D18 -0.01653 -0.00000 -0.00195 -0.00755 -0.00948 -0.02601 D19 -0.01758 0.00106 0.00145 0.02099 0.02242 0.00484 D20 3.13196 0.00003 -0.00056 0.00368 0.00310 3.13507 D21 0.00346 0.00040 0.00646 -0.01072 -0.00426 -0.00080 D22 -3.13991 0.00015 0.00220 0.00050 0.00270 -3.13721 D23 3.14131 0.00044 0.00453 -0.01114 -0.00661 3.13470 D24 -0.00206 0.00019 0.00027 0.00008 0.00035 -0.00171 Item Value Threshold Converged? Maximum Force 0.016960 0.000450 NO RMS Force 0.004241 0.000300 NO Maximum Displacement 0.085891 0.001800 NO RMS Displacement 0.026845 0.001200 NO Predicted change in Energy=-2.573221D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030349 -0.038962 -0.034478 2 6 0 0.108766 0.000082 1.480405 3 6 0 1.371036 0.048985 2.172094 4 6 0 1.432639 0.064342 3.527935 5 6 0 0.227144 0.033081 4.340384 6 8 0 0.143239 0.046734 5.542960 7 1 0 2.369641 0.104936 4.071136 8 1 0 2.290251 0.079699 1.589036 9 6 0 -1.000189 -0.032596 2.258019 10 8 0 -0.979264 -0.016471 3.604704 11 1 0 -2.016264 -0.064806 1.877282 12 7 0 0.569244 -1.237994 -0.684414 13 1 0 1.564533 -1.332047 -0.489099 14 1 0 0.123033 -2.068318 -0.299131 15 1 0 -1.017977 0.066747 -0.339172 16 1 0 0.559871 0.825980 -0.453849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517414 0.000000 3 C 2.583436 1.440192 0.000000 4 C 3.829867 2.439088 1.357327 0.000000 5 C 4.379878 2.862618 2.451576 1.454053 0.000000 6 O 5.579239 4.062970 3.587510 2.392319 1.205577 7 H 4.727479 3.440122 2.146323 1.083830 2.160544 8 H 2.785146 2.185639 1.088970 2.120156 3.439259 9 C 2.513482 1.354818 2.374183 2.746040 2.418036 10 O 3.776701 2.386783 2.753283 2.414478 1.413895 11 H 2.800735 2.162747 3.402009 3.825738 3.333066 12 N 1.466459 2.536003 3.234011 4.492818 5.194348 13 H 2.057296 2.787969 3.004436 4.254863 5.193851 14 H 2.048637 2.728595 3.485317 4.572717 5.094292 15 H 1.096813 2.141226 3.466144 4.578213 4.842489 16 H 1.097448 2.151033 2.856097 4.146857 4.870736 6 7 8 9 10 6 O 0.000000 7 H 2.669554 0.000000 8 H 4.499363 2.483497 0.000000 9 C 3.479160 3.829106 3.359635 0.000000 10 O 2.240724 3.383410 3.842122 1.346944 0.000000 11 H 4.255948 4.906930 4.318569 1.085545 2.015364 12 N 6.372770 5.259291 3.141139 3.545986 4.720861 13 H 6.348768 4.848594 2.615022 3.976560 4.996085 14 H 6.213202 5.373035 3.588312 3.456127 4.545884 15 H 5.995690 5.561315 3.829168 2.599151 3.944944 16 H 6.061562 4.926526 2.779304 3.244252 4.421597 11 12 13 14 15 11 H 0.000000 12 N 3.824069 0.000000 13 H 4.475239 1.018624 0.000000 14 H 3.650675 1.018324 1.629756 0.000000 15 H 2.434451 2.083460 2.940826 2.421158 0.000000 16 H 3.586662 2.076833 2.380686 2.931165 1.754762 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.360769 0.292676 -0.446426 2 6 0 -0.859693 0.149592 -0.276601 3 6 0 -0.217770 -1.139622 -0.272607 4 6 0 1.123292 -1.259685 -0.100927 5 6 0 1.969647 -0.092099 0.085342 6 8 0 3.164523 -0.060234 0.242418 7 1 0 1.629836 -2.217856 -0.098062 8 1 0 -0.826105 -2.031316 -0.416364 9 6 0 -0.051763 1.222243 -0.097156 10 8 0 1.281935 1.143224 0.073908 11 1 0 -0.393322 2.252555 -0.082907 12 7 0 -3.193511 -0.252071 0.630742 13 1 0 -3.052347 -1.257229 0.716321 14 1 0 -2.911819 0.152618 1.521731 15 1 0 -2.606430 1.355896 -0.556938 16 1 0 -2.674561 -0.192721 -1.379333 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5989778 0.9750414 0.8487711 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.1970395029 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 9.10D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-5066/610742/Gau-9442.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999971 0.007614 -0.000151 -0.000674 Ang= 0.88 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=64134385. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -438.024221467 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000992568 0.000659133 0.000497872 2 6 0.001101687 -0.000354411 -0.000307539 3 6 -0.000684737 0.000036807 -0.000331338 4 6 -0.001220531 -0.000013716 0.000569877 5 6 -0.000263612 0.000038391 -0.001647443 6 8 0.000856888 -0.000076872 0.002220403 7 1 0.000015650 0.000151232 0.000141021 8 1 0.000002814 -0.000070198 0.000125219 9 6 -0.000125996 0.000710343 -0.000613375 10 8 0.001001764 -0.000347553 0.000157869 11 1 -0.000252122 -0.000142100 -0.000428902 12 7 0.000020170 0.000063100 -0.000756807 13 1 0.000123312 -0.000041247 0.000046227 14 1 -0.000016151 -0.000515762 0.000498741 15 1 0.000307265 0.000019191 -0.000218090 16 1 0.000126166 -0.000116337 0.000046263 ------------------------------------------------------------------- Cartesian Forces: Max 0.002220403 RMS 0.000605769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002928721 RMS 0.000772213 Search for a local minimum. Step number 16 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 12 13 14 15 16 DE= -2.78D-04 DEPred=-2.57D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 8.1332D-01 4.7957D-01 Trust test= 1.08D+00 RLast= 1.60D-01 DXMaxT set to 4.84D-01 ITU= 1 1 1 1 -1 0 0 -1 -1 1 1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00385 0.00708 0.01692 0.02641 0.02765 Eigenvalues --- 0.02793 0.02824 0.02853 0.03038 0.03536 Eigenvalues --- 0.04469 0.06338 0.10587 0.13698 0.14148 Eigenvalues --- 0.15244 0.15904 0.16041 0.16941 0.20644 Eigenvalues --- 0.21864 0.23597 0.24448 0.27347 0.29761 Eigenvalues --- 0.30154 0.31768 0.32118 0.32529 0.33263 Eigenvalues --- 0.33482 0.37176 0.41646 0.44320 0.47377 Eigenvalues --- 0.50456 0.55759 0.62013 0.82266 1.02533 Eigenvalues --- 2.04497 10.33991 RFO step: Lambda=-6.95811960D-05 EMin= 3.85301917D-03 Quartic linear search produced a step of 0.11714. Iteration 1 RMS(Cart)= 0.01633288 RMS(Int)= 0.00011941 Iteration 2 RMS(Cart)= 0.00014153 RMS(Int)= 0.00001002 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86750 -0.00009 -0.00060 -0.00066 -0.00127 2.86623 R2 2.77121 0.00054 0.00072 0.00227 0.00299 2.77419 R3 2.07268 -0.00023 0.00024 -0.00074 -0.00050 2.07218 R4 2.07388 -0.00005 -0.00001 -0.00034 -0.00035 2.07353 R5 2.72157 -0.00061 0.00000 -0.00090 -0.00089 2.72067 R6 2.56024 -0.00102 0.00002 0.00018 0.00020 2.56043 R7 2.56498 0.00126 -0.00024 0.00022 -0.00002 2.56496 R8 2.05786 -0.00007 -0.00007 -0.00020 -0.00027 2.05759 R9 2.74776 -0.00017 0.00024 -0.00170 -0.00146 2.74630 R10 2.04814 0.00009 0.00006 0.00034 0.00040 2.04854 R11 2.27821 0.00215 0.00106 0.00067 0.00173 2.27994 R12 2.54535 0.00017 0.00067 0.00216 0.00284 2.54819 R13 2.05138 0.00039 -0.00022 0.00095 0.00073 2.05212 R14 1.92492 0.00013 -0.00010 0.00054 0.00044 1.92536 R15 1.92435 0.00062 -0.00046 0.00154 0.00108 1.92544 A1 2.03142 -0.00033 -0.00094 -0.00187 -0.00281 2.02861 A2 1.90101 0.00029 0.00027 0.00277 0.00304 1.90406 A3 1.91376 0.00010 0.00069 0.00012 0.00080 1.91456 A4 1.88275 -0.00006 0.00064 -0.00064 0.00000 1.88275 A5 1.87312 0.00005 -0.00055 -0.00077 -0.00132 1.87180 A6 1.85361 -0.00004 -0.00004 0.00053 0.00049 1.85410 A7 2.12427 0.00096 0.00068 0.00220 0.00287 2.12714 A8 2.12950 -0.00001 -0.00067 -0.00111 -0.00178 2.12771 A9 2.02925 -0.00095 -0.00002 -0.00108 -0.00110 2.02815 A10 2.11755 0.00164 -0.00102 -0.00023 -0.00126 2.11629 A11 2.07560 -0.00071 0.00079 0.00039 0.00117 2.07678 A12 2.09002 -0.00093 0.00024 -0.00016 0.00007 2.09009 A13 2.11796 0.00293 0.00064 0.00197 0.00261 2.12057 A14 2.14159 -0.00135 0.00011 -0.00002 0.00009 2.14168 A15 2.02363 -0.00158 -0.00076 -0.00193 -0.00269 2.02093 A16 2.16621 -0.00146 0.00025 -0.00011 0.00010 2.16631 A17 2.17190 0.00041 -0.00004 -0.00090 -0.00098 2.17092 A18 1.94503 0.00105 -0.00022 0.00117 0.00091 1.94594 A19 1.92791 -0.00002 -0.00081 -0.00270 -0.00352 1.92440 A20 1.91557 -0.00008 0.00018 -0.00307 -0.00290 1.91266 A21 1.85491 -0.00010 0.00152 -0.00462 -0.00312 1.85179 A22 4.05023 0.00229 0.00069 0.00426 0.00495 4.05518 A23 3.14524 -0.00017 0.00225 -0.00472 -0.00247 3.14278 D1 1.14449 0.00006 0.00459 0.01553 0.02011 1.16460 D2 -1.97657 0.00004 0.00614 0.01469 0.02083 -1.95574 D3 -3.00660 -0.00002 0.00497 0.01556 0.02053 -2.98607 D4 0.15553 -0.00004 0.00653 0.01473 0.02125 0.17678 D5 -0.98506 0.00015 0.00546 0.01782 0.02328 -0.96178 D6 2.17706 0.00013 0.00701 0.01699 0.02401 2.20107 D7 -1.08086 0.00005 -0.00492 -0.01124 -0.01617 -1.09702 D8 0.95882 -0.00014 -0.00343 -0.02033 -0.02375 0.93507 D9 3.06067 -0.00006 -0.00512 -0.01308 -0.01820 3.04247 D10 -1.18284 -0.00025 -0.00363 -0.02216 -0.02579 -1.20863 D11 1.06992 -0.00001 -0.00511 -0.01301 -0.01812 1.05180 D12 3.10960 -0.00019 -0.00363 -0.02209 -0.02571 3.08389 D13 -3.12489 0.00001 0.00013 0.00197 0.00211 -3.12279 D14 0.02274 0.00006 0.00040 0.00396 0.00437 0.02711 D15 -0.00272 0.00003 -0.00135 0.00276 0.00141 -0.00131 D16 -3.13827 0.00009 -0.00107 0.00474 0.00367 -3.13460 D17 3.12695 -0.00038 0.00115 -0.01525 -0.01409 3.11286 D18 -0.02601 0.00013 -0.00111 0.00430 0.00319 -0.02282 D19 0.00484 -0.00042 0.00263 -0.01608 -0.01346 -0.00862 D20 3.13507 0.00009 0.00036 0.00347 0.00383 3.13890 D21 -0.00080 0.00024 -0.00050 0.01150 0.01100 0.01020 D22 -3.13721 0.00015 0.00032 0.00593 0.00625 -3.13096 D23 3.13470 0.00019 -0.00077 0.00950 0.00873 -3.13976 D24 -0.00171 0.00010 0.00004 0.00393 0.00397 0.00227 Item Value Threshold Converged? Maximum Force 0.002929 0.000450 NO RMS Force 0.000772 0.000300 NO Maximum Displacement 0.047104 0.001800 NO RMS Displacement 0.016319 0.001200 NO Predicted change in Energy=-3.810766D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033677 -0.035785 -0.036507 2 6 0 0.112899 0.005355 1.477607 3 6 0 1.373027 0.059680 2.171810 4 6 0 1.429947 0.074285 3.527854 5 6 0 0.225193 0.023227 4.339014 6 8 0 0.146766 0.021808 5.542954 7 1 0 2.364765 0.124580 4.074416 8 1 0 2.293804 0.097316 1.591896 9 6 0 -0.996852 -0.031349 2.254087 10 8 0 -0.977022 -0.029385 3.602384 11 1 0 -2.012237 -0.071288 1.871140 12 7 0 0.554203 -1.247846 -0.680792 13 1 0 1.551086 -1.346004 -0.494630 14 1 0 0.108640 -2.069028 -0.274235 15 1 0 -1.011590 0.086651 -0.344475 16 1 0 0.579747 0.817175 -0.458711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516744 0.000000 3 C 2.584499 1.439719 0.000000 4 C 3.829668 2.437802 1.357317 0.000000 5 C 4.380108 2.863665 2.452677 1.453279 0.000000 6 O 5.580904 4.065521 3.587445 2.389547 1.206493 7 H 4.728570 3.439263 2.146548 1.084041 2.158253 8 H 2.788832 2.185833 1.088829 2.120075 3.439666 9 C 2.511739 1.354923 2.373053 2.742808 2.417290 10 O 3.776649 2.388265 2.752672 2.410353 1.410926 11 H 2.797525 2.162625 3.401113 3.822895 3.332480 12 N 1.468040 2.534551 3.243060 4.497517 5.188673 13 H 2.056472 2.790030 3.019529 4.267584 5.195854 14 H 2.048465 2.715149 3.480404 4.560212 5.066871 15 H 1.096548 2.142678 3.466816 4.577793 4.844453 16 H 1.097264 2.150890 2.850040 4.143359 4.875882 6 7 8 9 10 6 O 0.000000 7 H 2.662084 0.000000 8 H 4.497370 2.483684 0.000000 9 C 3.482432 3.826014 3.359088 0.000000 10 O 2.243063 3.378470 3.841409 1.348444 0.000000 11 H 4.260537 4.904176 4.318379 1.085933 2.017580 12 N 6.364985 5.270075 3.162402 3.535414 4.709022 13 H 6.347869 4.868354 2.643557 3.971870 4.991025 14 H 6.181645 5.367754 3.598671 3.430257 4.512979 15 H 6.000651 5.561278 3.830832 2.601282 3.948716 16 H 6.069601 4.920896 2.767883 3.250374 4.430878 11 12 13 14 15 11 H 0.000000 12 N 3.805688 0.000000 13 H 4.463075 1.018856 0.000000 14 H 3.618249 1.018898 1.628492 0.000000 15 H 2.436225 2.084634 2.939788 2.430390 0.000000 16 H 3.596659 2.077086 2.371525 2.930211 1.754728 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363073 0.280418 -0.449562 2 6 0 -0.861756 0.141337 -0.284595 3 6 0 -0.213670 -1.144238 -0.276186 4 6 0 1.128359 -1.255247 -0.106052 5 6 0 1.968576 -0.085367 0.087432 6 8 0 3.162843 -0.055395 0.256112 7 1 0 1.641764 -2.210003 -0.105378 8 1 0 -0.816396 -2.039998 -0.417195 9 6 0 -0.057383 1.218004 -0.112577 10 8 0 1.276599 1.144094 0.069985 11 1 0 -0.404452 2.246890 -0.098939 12 7 0 -3.187378 -0.239043 0.648538 13 1 0 -3.053466 -1.244431 0.745123 14 1 0 -2.882002 0.172570 1.529148 15 1 0 -2.612401 1.339539 -0.585632 16 1 0 -2.683254 -0.230307 -1.366422 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5886342 0.9752100 0.8504122 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.2503276378 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 9.09D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-5066/610742/Gau-9442.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999994 0.003473 -0.000284 -0.000748 Ang= 0.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=64134385. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -438.024256019 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000270753 0.000312313 -0.000007796 2 6 0.000216453 0.000017335 0.000015052 3 6 -0.000326351 0.000183738 -0.000053324 4 6 -0.000128220 -0.000178498 0.000448979 5 6 0.000969619 0.000192540 -0.000678509 6 8 -0.000075199 -0.000053053 0.001018574 7 1 0.000030931 -0.000035816 -0.000088654 8 1 0.000038918 0.000032843 0.000019398 9 6 -0.000214360 -0.000676446 -0.000125229 10 8 -0.000402361 0.000221704 -0.000515983 11 1 -0.000024578 0.000210345 -0.000069542 12 7 -0.000012772 0.000177171 -0.000019564 13 1 0.000111757 -0.000063378 -0.000040535 14 1 -0.000048775 -0.000303997 0.000105640 15 1 0.000106096 -0.000018849 0.000003749 16 1 0.000029593 -0.000017952 -0.000012257 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018574 RMS 0.000300108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002829549 RMS 0.000661418 Search for a local minimum. Step number 17 out of a maximum of 72 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 13 14 15 16 17 DE= -3.46D-05 DEPred=-3.81D-05 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 8.05D-02 DXNew= 8.1332D-01 2.4142D-01 Trust test= 9.07D-01 RLast= 8.05D-02 DXMaxT set to 4.84D-01 ITU= 1 1 1 1 1 -1 0 0 -1 -1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00355 0.00684 0.01691 0.02651 0.02788 Eigenvalues --- 0.02795 0.02833 0.02872 0.03259 0.03933 Eigenvalues --- 0.04514 0.06333 0.10523 0.13596 0.13999 Eigenvalues --- 0.15223 0.15991 0.16097 0.17057 0.20648 Eigenvalues --- 0.21853 0.23595 0.24046 0.27647 0.30002 Eigenvalues --- 0.30468 0.31769 0.32135 0.32503 0.33262 Eigenvalues --- 0.33543 0.37000 0.41559 0.44321 0.47163 Eigenvalues --- 0.50562 0.55939 0.61098 0.81517 1.00473 Eigenvalues --- 2.04657 10.79907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 RFO step: Lambda=-1.04758989D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12333 -0.12333 Iteration 1 RMS(Cart)= 0.00195208 RMS(Int)= 0.00000500 Iteration 2 RMS(Cart)= 0.00000431 RMS(Int)= 0.00000385 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86623 -0.00003 -0.00016 -0.00007 -0.00023 2.86600 R2 2.77419 0.00015 0.00037 0.00024 0.00060 2.77480 R3 2.07218 -0.00010 -0.00006 -0.00025 -0.00031 2.07186 R4 2.07353 0.00001 -0.00004 -0.00001 -0.00005 2.07348 R5 2.72067 0.00077 -0.00011 -0.00037 -0.00048 2.72020 R6 2.56043 0.00012 0.00002 0.00045 0.00047 2.56091 R7 2.56496 0.00073 -0.00000 0.00054 0.00054 2.56550 R8 2.05759 0.00002 -0.00003 0.00010 0.00007 2.05766 R9 2.74630 -0.00056 -0.00018 -0.00086 -0.00104 2.74526 R10 2.04854 -0.00002 0.00005 -0.00008 -0.00003 2.04851 R11 2.27994 0.00102 0.00021 0.00051 0.00072 2.28066 R12 2.54819 -0.00052 0.00035 -0.00045 -0.00010 2.54809 R13 2.05212 0.00004 0.00009 0.00009 0.00018 2.05229 R14 1.92536 0.00011 0.00005 0.00011 0.00016 1.92552 R15 1.92544 0.00031 0.00013 0.00042 0.00056 1.92599 A1 2.02861 -0.00015 -0.00035 -0.00043 -0.00078 2.02783 A2 1.90406 0.00005 0.00038 -0.00015 0.00023 1.90428 A3 1.91456 0.00007 0.00010 0.00052 0.00062 1.91518 A4 1.88275 0.00002 0.00000 -0.00014 -0.00014 1.88261 A5 1.87180 0.00003 -0.00016 0.00005 -0.00011 1.87169 A6 1.85410 -0.00001 0.00006 0.00020 0.00026 1.85436 A7 2.12714 -0.00101 0.00035 0.00046 0.00081 2.12795 A8 2.12771 -0.00127 -0.00022 -0.00037 -0.00059 2.12713 A9 2.02815 0.00228 -0.00014 -0.00010 -0.00023 2.02792 A10 2.11629 0.00283 -0.00016 0.00089 0.00073 2.11702 A11 2.07678 -0.00138 0.00014 -0.00012 0.00002 2.07680 A12 2.09009 -0.00145 0.00001 -0.00076 -0.00075 2.08934 A13 2.12057 0.00148 0.00032 -0.00002 0.00030 2.12086 A14 2.14168 -0.00084 0.00001 -0.00060 -0.00059 2.14110 A15 2.02093 -0.00065 -0.00033 0.00062 0.00029 2.02122 A16 2.16631 0.00070 0.00001 -0.00044 -0.00045 2.16586 A17 2.17092 -0.00041 -0.00012 -0.00021 -0.00035 2.17057 A18 1.94594 -0.00029 0.00011 0.00071 0.00080 1.94674 A19 1.92440 0.00011 -0.00043 0.00054 0.00010 1.92450 A20 1.91266 0.00013 -0.00036 0.00085 0.00049 1.91315 A21 1.85179 -0.00009 -0.00038 -0.00018 -0.00057 1.85123 A22 4.05518 -0.00002 0.00061 -0.00175 -0.00114 4.05404 A23 3.14278 -0.00007 -0.00030 -0.00059 -0.00089 3.14188 D1 1.16460 0.00004 0.00248 0.00132 0.00380 1.16840 D2 -1.95574 0.00001 0.00257 0.00148 0.00405 -1.95169 D3 -2.98607 -0.00001 0.00253 0.00070 0.00323 -2.98284 D4 0.17678 -0.00004 0.00262 0.00086 0.00348 0.18026 D5 -0.96178 0.00005 0.00287 0.00115 0.00402 -0.95776 D6 2.20107 0.00002 0.00296 0.00131 0.00427 2.20534 D7 -1.09702 -0.00005 -0.00199 -0.00207 -0.00406 -1.10109 D8 0.93507 -0.00002 -0.00293 -0.00147 -0.00440 0.93066 D9 3.04247 -0.00002 -0.00225 -0.00146 -0.00371 3.03876 D10 -1.20863 0.00001 -0.00318 -0.00086 -0.00404 -1.21267 D11 1.05180 -0.00004 -0.00224 -0.00165 -0.00388 1.04792 D12 3.08389 -0.00001 -0.00317 -0.00105 -0.00422 3.07967 D13 -3.12279 0.00009 0.00026 -0.00044 -0.00018 -3.12297 D14 0.02711 0.00002 0.00054 -0.00151 -0.00097 0.02613 D15 -0.00131 0.00009 0.00017 -0.00060 -0.00042 -0.00173 D16 -3.13460 0.00001 0.00045 -0.00167 -0.00122 -3.13581 D17 3.11286 0.00025 -0.00174 0.00598 0.00424 3.11710 D18 -0.02282 -0.00018 0.00039 -0.00639 -0.00599 -0.02881 D19 -0.00862 0.00025 -0.00166 0.00613 0.00447 -0.00415 D20 3.13890 -0.00018 0.00047 -0.00624 -0.00577 3.13312 D21 0.01020 -0.00009 0.00136 -0.00431 -0.00295 0.00725 D22 -3.13096 -0.00007 0.00077 -0.00169 -0.00091 -3.13188 D23 -3.13976 -0.00002 0.00108 -0.00323 -0.00215 3.14128 D24 0.00227 0.00001 0.00049 -0.00060 -0.00011 0.00215 Item Value Threshold Converged? Maximum Force 0.002830 0.000450 NO RMS Force 0.000661 0.000300 NO Maximum Displacement 0.007540 0.001800 NO RMS Displacement 0.001952 0.001200 NO Predicted change in Energy=-5.238720D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033879 -0.035088 -0.036623 2 6 0 0.113365 0.004541 1.477398 3 6 0 1.372765 0.060374 2.172278 4 6 0 1.429863 0.073824 3.528613 5 6 0 0.225832 0.023622 4.339916 6 8 0 0.146393 0.023663 5.544172 7 1 0 2.365017 0.124403 4.074538 8 1 0 2.293895 0.099407 1.592946 9 6 0 -0.996786 -0.035339 2.253587 10 8 0 -0.977007 -0.030107 3.601823 11 1 0 -2.012107 -0.071566 1.869838 12 7 0 0.552287 -1.248302 -0.681173 13 1 0 1.549823 -1.346488 -0.498078 14 1 0 0.108251 -2.069450 -0.272150 15 1 0 -1.011030 0.089090 -0.344521 16 1 0 0.581612 0.816806 -0.458756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516623 0.000000 3 C 2.584757 1.439467 0.000000 4 C 3.830345 2.438330 1.357603 0.000000 5 C 4.381139 2.864790 2.452643 1.452730 0.000000 6 O 5.582238 4.066954 3.588176 2.390039 1.206874 7 H 4.728772 3.439396 2.146453 1.084023 2.157938 8 H 2.789490 2.185649 1.088866 2.119909 3.439254 9 C 2.511440 1.355174 2.372877 2.743398 2.418892 10 O 3.776268 2.388157 2.751947 2.410225 1.412263 11 H 2.796780 2.162737 3.400917 3.823589 3.334474 12 N 1.468360 2.534106 3.244688 4.498940 5.189961 13 H 2.056890 2.791270 3.023476 4.271524 5.199647 14 H 2.049301 2.713371 3.479996 4.559176 5.066155 15 H 1.096383 2.142615 3.466638 4.578139 4.845416 16 H 1.097238 2.151213 2.849640 4.143750 4.876778 6 7 8 9 10 6 O 0.000000 7 H 2.663130 0.000000 8 H 4.497742 2.482737 0.000000 9 C 3.484005 3.826630 3.359045 0.000000 10 O 2.244468 3.378825 3.840724 1.348391 0.000000 11 H 4.262502 4.904929 4.318282 1.086026 2.018149 12 N 6.366912 5.271348 3.165618 3.533232 4.708163 13 H 6.352614 4.872051 2.648893 3.971900 4.992686 14 H 6.181600 5.366534 3.599940 3.426086 4.510473 15 H 6.001717 5.561207 3.830981 2.601125 3.948290 16 H 6.070719 4.920438 2.766958 3.251814 4.431123 11 12 13 14 15 11 H 0.000000 12 N 3.803746 0.000000 13 H 4.463159 1.018942 0.000000 14 H 3.616016 1.019192 1.628449 0.000000 15 H 2.435436 2.084685 2.939801 2.432554 0.000000 16 H 3.597073 2.077258 2.370405 2.930762 1.754745 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363232 0.278947 -0.451087 2 6 0 -0.862208 0.140182 -0.284299 3 6 0 -0.212856 -1.144471 -0.275771 4 6 0 1.129304 -1.255126 -0.104165 5 6 0 1.969401 -0.085507 0.087288 6 8 0 3.164190 -0.053985 0.254708 7 1 0 1.642376 -2.210039 -0.102748 8 1 0 -0.814555 -2.040904 -0.417179 9 6 0 -0.058873 1.217612 -0.110253 10 8 0 1.275501 1.144398 0.069317 11 1 0 -0.406517 2.246457 -0.101582 12 7 0 -3.187876 -0.237431 0.648639 13 1 0 -3.056755 -1.243205 0.745942 14 1 0 -2.880337 0.173618 1.529100 15 1 0 -2.612544 1.337521 -0.590083 16 1 0 -2.683291 -0.234565 -1.366400 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900087 0.9747883 0.8501261 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.1909278311 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 9.09D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-5066/610742/Gau-9442.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000403 -0.000001 -0.000124 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=64134385. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -438.024261419 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053284 -0.000052216 0.000002895 2 6 -0.000023815 -0.000016659 0.000113052 3 6 -0.000175357 0.000064169 0.000069657 4 6 0.000004492 -0.000055242 0.000234005 5 6 0.000358678 0.000041975 -0.000307258 6 8 -0.000058513 -0.000029152 0.000164093 7 1 0.000039323 -0.000012455 -0.000070313 8 1 0.000007145 0.000023084 0.000007625 9 6 0.000027991 0.000138696 0.000013919 10 8 -0.000186008 -0.000029075 -0.000253483 11 1 0.000009467 -0.000049088 0.000023415 12 7 0.000000390 0.000049034 0.000001137 13 1 0.000047027 -0.000009913 -0.000032190 14 1 -0.000021575 -0.000054508 0.000019923 15 1 0.000005438 0.000002516 -0.000002499 16 1 0.000018600 -0.000011167 0.000016022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358678 RMS 0.000103418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000713855 RMS 0.000178035 Search for a local minimum. Step number 18 out of a maximum of 72 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 13 14 15 16 17 18 DE= -5.40D-06 DEPred=-5.24D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-02 DXNew= 8.1332D-01 5.3774D-02 Trust test= 1.03D+00 RLast= 1.79D-02 DXMaxT set to 4.84D-01 ITU= 1 1 1 1 1 1 -1 0 0 -1 -1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00347 0.00669 0.01692 0.02626 0.02791 Eigenvalues --- 0.02830 0.02839 0.02913 0.03600 0.04256 Eigenvalues --- 0.04601 0.06337 0.10529 0.13417 0.13907 Eigenvalues --- 0.15179 0.15981 0.16029 0.16990 0.21098 Eigenvalues --- 0.21961 0.23058 0.23825 0.26996 0.30006 Eigenvalues --- 0.30266 0.31772 0.32120 0.32517 0.33263 Eigenvalues --- 0.33508 0.36896 0.41542 0.44323 0.46715 Eigenvalues --- 0.50711 0.55925 0.59649 0.83036 0.98401 Eigenvalues --- 2.12109 9.85330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 RFO step: Lambda=-1.66474267D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99250 0.05539 -0.04789 Iteration 1 RMS(Cart)= 0.00136070 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86600 -0.00000 -0.00006 0.00003 -0.00003 2.86597 R2 2.77480 0.00003 0.00014 -0.00004 0.00010 2.77490 R3 2.07186 -0.00000 -0.00002 -0.00003 -0.00005 2.07181 R4 2.07348 -0.00001 -0.00002 0.00000 -0.00001 2.07346 R5 2.72020 0.00020 -0.00004 -0.00018 -0.00022 2.71998 R6 2.56091 -0.00000 0.00001 -0.00013 -0.00012 2.56078 R7 2.56550 0.00003 -0.00000 0.00008 0.00007 2.56557 R8 2.05766 0.00000 -0.00001 0.00004 0.00003 2.05769 R9 2.74526 -0.00033 -0.00006 -0.00053 -0.00059 2.74467 R10 2.04851 -0.00000 0.00002 -0.00004 -0.00002 2.04849 R11 2.28066 0.00017 0.00008 0.00017 0.00025 2.28091 R12 2.54809 -0.00026 0.00014 -0.00046 -0.00033 2.54776 R13 2.05229 -0.00002 0.00003 -0.00003 0.00001 2.05230 R14 1.92552 0.00004 0.00002 0.00006 0.00008 1.92560 R15 1.92599 0.00006 0.00005 0.00014 0.00019 1.92618 A1 2.02783 0.00004 -0.00013 0.00018 0.00005 2.02788 A2 1.90428 -0.00001 0.00014 -0.00013 0.00001 1.90430 A3 1.91518 -0.00002 0.00003 -0.00005 -0.00002 1.91516 A4 1.88261 -0.00001 0.00000 0.00000 0.00001 1.88261 A5 1.87169 -0.00002 -0.00006 -0.00008 -0.00014 1.87154 A6 1.85436 0.00001 0.00002 0.00008 0.00010 1.85446 A7 2.12795 -0.00034 0.00013 0.00009 0.00022 2.12817 A8 2.12713 -0.00038 -0.00008 -0.00015 -0.00023 2.12689 A9 2.02792 0.00071 -0.00005 0.00006 0.00000 2.02792 A10 2.11702 0.00070 -0.00007 0.00066 0.00060 2.11762 A11 2.07680 -0.00034 0.00006 -0.00019 -0.00014 2.07666 A12 2.08934 -0.00036 0.00001 -0.00046 -0.00045 2.08889 A13 2.12086 0.00007 0.00012 -0.00064 -0.00051 2.12035 A14 2.14110 -0.00012 0.00001 -0.00031 -0.00030 2.14079 A15 2.02122 0.00005 -0.00013 0.00095 0.00082 2.02204 A16 2.16586 0.00030 0.00001 -0.00037 -0.00037 2.16550 A17 2.17057 -0.00013 -0.00004 0.00016 0.00011 2.17068 A18 1.94674 -0.00017 0.00004 0.00022 0.00026 1.94700 A19 1.92450 0.00005 -0.00017 0.00074 0.00057 1.92507 A20 1.91315 0.00001 -0.00014 0.00047 0.00033 1.91348 A21 1.85123 -0.00001 -0.00015 0.00044 0.00029 1.85152 A22 4.05404 -0.00011 0.00025 -0.00061 -0.00036 4.05368 A23 3.14188 -0.00003 -0.00011 -0.00104 -0.00115 3.14073 D1 1.16840 -0.00000 0.00093 -0.00062 0.00031 1.16871 D2 -1.95169 -0.00000 0.00097 -0.00008 0.00089 -1.95080 D3 -2.98284 0.00001 0.00096 -0.00059 0.00037 -2.98247 D4 0.18026 0.00000 0.00099 -0.00005 0.00094 0.18120 D5 -0.95776 0.00000 0.00108 -0.00060 0.00048 -0.95728 D6 2.20534 0.00000 0.00112 -0.00006 0.00106 2.20640 D7 -1.10109 -0.00002 -0.00074 -0.00107 -0.00182 -1.10290 D8 0.93066 0.00001 -0.00110 0.00016 -0.00094 0.92972 D9 3.03876 -0.00002 -0.00084 -0.00103 -0.00187 3.03689 D10 -1.21267 0.00000 -0.00120 0.00021 -0.00100 -1.21367 D11 1.04792 -0.00002 -0.00084 -0.00108 -0.00192 1.04600 D12 3.07967 -0.00000 -0.00120 0.00016 -0.00104 3.07863 D13 -3.12297 0.00010 0.00010 0.00214 0.00224 -3.12073 D14 0.02613 0.00005 0.00022 0.00085 0.00107 0.02720 D15 -0.00173 0.00008 0.00007 0.00162 0.00169 -0.00004 D16 -3.13581 0.00004 0.00018 0.00034 0.00052 -3.13529 D17 3.11710 -0.00003 -0.00071 -0.00076 -0.00147 3.11563 D18 -0.02881 0.00004 0.00020 0.00020 0.00040 -0.02841 D19 -0.00415 -0.00002 -0.00068 -0.00025 -0.00093 -0.00508 D20 3.13312 0.00005 0.00023 0.00071 0.00094 3.13406 D21 0.00725 0.00001 0.00055 -0.00134 -0.00079 0.00646 D22 -3.13188 -0.00003 0.00031 -0.00141 -0.00110 -3.13298 D23 3.14128 0.00005 0.00043 -0.00005 0.00038 -3.14152 D24 0.00215 0.00001 0.00019 -0.00011 0.00008 0.00223 Item Value Threshold Converged? Maximum Force 0.000714 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.005729 0.001800 NO RMS Displacement 0.001361 0.001200 NO Predicted change in Energy=-8.322322D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033890 -0.035181 -0.036645 2 6 0 0.113299 0.005734 1.477329 3 6 0 1.372413 0.062029 2.172450 4 6 0 1.430055 0.074064 3.528816 5 6 0 0.226201 0.022771 4.339753 6 8 0 0.146218 0.020632 5.544104 7 1 0 2.365588 0.123968 4.074132 8 1 0 2.293594 0.101496 1.593201 9 6 0 -0.996990 -0.034042 2.253212 10 8 0 -0.977027 -0.029327 3.601275 11 1 0 -2.012222 -0.071425 1.869329 12 7 0 0.551837 -1.249192 -0.680190 13 1 0 1.549727 -1.347229 -0.498709 14 1 0 0.108229 -2.070139 -0.270050 15 1 0 -1.010910 0.089213 -0.344726 16 1 0 0.582150 0.816019 -0.459472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516607 0.000000 3 C 2.584800 1.439351 0.000000 4 C 3.830629 2.438670 1.357643 0.000000 5 C 4.381004 2.864700 2.452049 1.452416 0.000000 6 O 5.582158 4.066935 3.587940 2.390079 1.207006 7 H 4.728703 3.439502 2.146306 1.084013 2.158187 8 H 2.789506 2.185472 1.088882 2.119683 3.438584 9 C 2.511207 1.355108 2.372725 2.743975 2.419314 10 O 3.775771 2.387715 2.751318 2.410390 1.412736 11 H 2.796538 2.162742 3.400800 3.824177 3.335027 12 N 1.468415 2.534176 3.245028 4.498667 5.188811 13 H 2.057361 2.792591 3.025317 4.272628 5.199936 14 H 2.049648 2.713413 3.479958 4.558092 5.064037 15 H 1.096356 2.142592 3.466575 4.578522 4.845534 16 H 1.097230 2.151182 2.849567 4.144380 4.877346 6 7 8 9 10 6 O 0.000000 7 H 2.664039 0.000000 8 H 4.497488 2.482077 0.000000 9 C 3.484234 3.827225 3.358859 0.000000 10 O 2.244718 3.379374 3.840109 1.348219 0.000000 11 H 4.262782 4.905564 4.318125 1.086029 2.018177 12 N 6.365439 5.270564 3.166447 3.532747 4.707062 13 H 6.352674 4.872466 2.651081 3.972820 4.993117 14 H 6.178766 5.364857 3.600489 3.425500 4.508863 15 H 6.001830 5.561318 3.830857 2.600897 3.947926 16 H 6.071706 4.920687 2.766415 3.251914 4.431175 11 12 13 14 15 11 H 0.000000 12 N 3.802838 0.000000 13 H 4.463492 1.018986 0.000000 14 H 3.614984 1.019292 1.628742 0.000000 15 H 2.435255 2.084716 2.940058 2.433280 0.000000 16 H 3.597449 2.077193 2.370103 2.930937 1.754781 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363403 0.278678 -0.450460 2 6 0 -0.862190 0.140155 -0.285327 3 6 0 -0.212388 -1.144145 -0.277531 4 6 0 1.129639 -1.255252 -0.104866 5 6 0 1.969140 -0.085755 0.087558 6 8 0 3.163778 -0.053631 0.256883 7 1 0 1.642102 -2.210481 -0.103116 8 1 0 -0.813887 -2.040669 -0.419327 9 6 0 -0.059211 1.217801 -0.111478 10 8 0 1.274964 1.144517 0.068248 11 1 0 -0.407257 2.246500 -0.101472 12 7 0 -3.186828 -0.237518 0.650337 13 1 0 -3.057169 -1.243578 0.747104 14 1 0 -2.878004 0.172984 1.530719 15 1 0 -2.613014 1.337147 -0.589506 16 1 0 -2.684429 -0.235266 -1.365183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5869722 0.9749544 0.8503439 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.1917012715 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 9.08D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-5066/610742/Gau-9442.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000005 -0.000029 -0.000052 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=64134385. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -438.024262376 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056453 -0.000064616 -0.000014561 2 6 -0.000019058 0.000019073 0.000023028 3 6 -0.000027430 -0.000020606 0.000012621 4 6 -0.000014115 -0.000023866 0.000068447 5 6 0.000088869 0.000024816 0.000005017 6 8 -0.000024356 -0.000009762 -0.000084006 7 1 0.000008624 0.000001962 -0.000027626 8 1 -0.000005505 0.000031098 -0.000010968 9 6 0.000050176 0.000010294 0.000075825 10 8 -0.000087365 -0.000010376 -0.000080894 11 1 0.000001298 0.000004019 0.000029172 12 7 -0.000031558 -0.000009553 0.000004195 13 1 -0.000018718 0.000016839 0.000004516 14 1 0.000025857 0.000032429 -0.000001707 15 1 -0.000009482 0.000002595 -0.000004176 16 1 0.000006309 -0.000004345 0.000001118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088869 RMS 0.000035662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127972 RMS 0.000041412 Search for a local minimum. Step number 19 out of a maximum of 72 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 13 14 15 16 17 18 19 DE= -9.57D-07 DEPred=-8.32D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 6.05D-03 DXMaxT set to 4.84D-01 ITU= 0 1 1 1 1 1 1 -1 0 0 -1 -1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00337 0.00648 0.01685 0.02439 0.02768 Eigenvalues --- 0.02830 0.02859 0.02942 0.03686 0.04223 Eigenvalues --- 0.04605 0.06339 0.10523 0.13517 0.13972 Eigenvalues --- 0.15175 0.15520 0.16058 0.17124 0.20868 Eigenvalues --- 0.21830 0.23470 0.23943 0.26969 0.29970 Eigenvalues --- 0.30431 0.31774 0.32146 0.32587 0.33264 Eigenvalues --- 0.33495 0.37299 0.41592 0.44324 0.47348 Eigenvalues --- 0.50384 0.56033 0.59241 0.82458 1.00678 Eigenvalues --- 2.05103 10.05768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 RFO step: Lambda=-2.12315073D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30771 -0.24956 -0.05246 -0.00569 Iteration 1 RMS(Cart)= 0.00060061 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86597 0.00001 -0.00003 0.00008 0.00005 2.86602 R2 2.77490 -0.00005 0.00008 -0.00016 -0.00007 2.77483 R3 2.07181 0.00001 -0.00004 0.00005 0.00001 2.07182 R4 2.07346 -0.00000 -0.00001 0.00001 -0.00000 2.07346 R5 2.71998 0.00001 -0.00010 0.00001 -0.00009 2.71988 R6 2.56078 0.00004 -0.00001 -0.00000 -0.00001 2.56077 R7 2.56557 -0.00004 0.00005 -0.00002 0.00004 2.56561 R8 2.05769 0.00000 0.00001 -0.00000 0.00001 2.05770 R9 2.74467 -0.00010 -0.00025 0.00008 -0.00017 2.74450 R10 2.04849 -0.00001 -0.00001 -0.00002 -0.00003 2.04846 R11 2.28091 -0.00008 0.00013 -0.00017 -0.00004 2.28087 R12 2.54776 -0.00008 -0.00009 -0.00002 -0.00011 2.54765 R13 2.05230 -0.00001 0.00002 -0.00003 -0.00001 2.05229 R14 1.92560 -0.00002 0.00004 -0.00005 -0.00001 1.92559 R15 1.92618 -0.00004 0.00010 -0.00010 -0.00000 1.92618 A1 2.02788 0.00001 -0.00005 0.00007 0.00002 2.02790 A2 1.90430 -0.00001 0.00004 -0.00003 0.00000 1.90430 A3 1.91516 0.00000 0.00004 -0.00001 0.00003 1.91519 A4 1.88261 -0.00000 -0.00001 -0.00003 -0.00004 1.88258 A5 1.87154 -0.00001 -0.00006 0.00001 -0.00005 1.87149 A6 1.85446 0.00000 0.00005 -0.00001 0.00004 1.85449 A7 2.12817 -0.00009 0.00013 -0.00021 -0.00008 2.12810 A8 2.12689 -0.00004 -0.00012 0.00020 0.00008 2.12697 A9 2.02792 0.00013 -0.00002 0.00001 -0.00001 2.02792 A10 2.11762 0.00005 0.00022 -0.00009 0.00013 2.11775 A11 2.07666 -0.00004 -0.00003 -0.00010 -0.00014 2.07652 A12 2.08889 -0.00002 -0.00018 0.00019 0.00001 2.08890 A13 2.12035 -0.00008 -0.00013 -0.00001 -0.00014 2.12021 A14 2.14079 0.00001 -0.00013 -0.00004 -0.00017 2.14063 A15 2.02204 0.00007 0.00025 0.00005 0.00030 2.02234 A16 2.16550 0.00013 -0.00014 0.00015 0.00002 2.16551 A17 2.17068 -0.00004 0.00001 0.00011 0.00012 2.17080 A18 1.94700 -0.00009 0.00013 -0.00026 -0.00013 1.94687 A19 1.92507 -0.00003 0.00016 -0.00026 -0.00009 1.92498 A20 1.91348 -0.00001 0.00011 -0.00014 -0.00003 1.91345 A21 1.85152 0.00001 0.00004 -0.00012 -0.00008 1.85144 A22 4.05368 -0.00007 -0.00015 0.00008 -0.00007 4.05361 A23 3.14073 -0.00001 -0.00042 -0.00015 -0.00057 3.14015 D1 1.16871 -0.00000 0.00043 -0.00020 0.00023 1.16894 D2 -1.95080 0.00000 0.00063 -0.00010 0.00053 -1.95027 D3 -2.98247 -0.00000 0.00042 -0.00022 0.00020 -2.98227 D4 0.18120 0.00000 0.00061 -0.00012 0.00050 0.18170 D5 -0.95728 0.00000 0.00051 -0.00026 0.00026 -0.95702 D6 2.20640 0.00000 0.00071 -0.00015 0.00056 2.20695 D7 -1.10290 0.00000 -0.00089 0.00006 -0.00082 -1.10373 D8 0.92972 -0.00001 -0.00068 -0.00031 -0.00099 0.92873 D9 3.03689 0.00000 -0.00090 0.00009 -0.00081 3.03608 D10 -1.21367 -0.00001 -0.00069 -0.00029 -0.00098 -1.21465 D11 1.04600 0.00000 -0.00092 0.00011 -0.00081 1.04519 D12 3.07863 -0.00001 -0.00071 -0.00027 -0.00098 3.07765 D13 -3.12073 0.00002 0.00069 0.00013 0.00082 -3.11991 D14 0.02720 0.00002 0.00030 0.00067 0.00097 0.02817 D15 -0.00004 0.00001 0.00050 0.00003 0.00054 0.00049 D16 -3.13529 0.00002 0.00011 0.00058 0.00069 -3.13460 D17 3.11563 -0.00001 -0.00029 -0.00016 -0.00045 3.11518 D18 -0.02841 -0.00001 -0.00021 -0.00024 -0.00044 -0.02886 D19 -0.00508 -0.00000 -0.00010 -0.00006 -0.00016 -0.00524 D20 3.13406 -0.00000 -0.00002 -0.00013 -0.00016 3.13391 D21 0.00646 -0.00000 -0.00035 0.00001 -0.00034 0.00612 D22 -3.13298 0.00000 -0.00036 0.00043 0.00008 -3.13290 D23 -3.14152 -0.00001 0.00004 -0.00054 -0.00049 3.14117 D24 0.00223 -0.00000 0.00004 -0.00012 -0.00008 0.00215 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.002345 0.001800 NO RMS Displacement 0.000601 0.001200 YES Predicted change in Energy=-1.059089D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033992 -0.035258 -0.036709 2 6 0 0.113229 0.006085 1.477290 3 6 0 1.372276 0.062464 2.172422 4 6 0 1.430078 0.073943 3.528806 5 6 0 0.226283 0.022358 4.339649 6 8 0 0.146211 0.019391 5.543973 7 1 0 2.365736 0.123975 4.073870 8 1 0 2.293368 0.102601 1.593069 9 6 0 -0.997070 -0.033711 2.253146 10 8 0 -0.977150 -0.029124 3.601152 11 1 0 -2.012336 -0.071014 1.869364 12 7 0 0.551611 -1.249582 -0.679840 13 1 0 1.549601 -1.347393 -0.498818 14 1 0 0.108373 -2.070305 -0.268855 15 1 0 -1.010740 0.089343 -0.344957 16 1 0 0.582590 0.815616 -0.459752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516634 0.000000 3 C 2.584727 1.439301 0.000000 4 C 3.830650 2.438733 1.357664 0.000000 5 C 4.380960 2.864637 2.451893 1.452326 0.000000 6 O 5.582078 4.066839 3.587819 2.390018 1.206987 7 H 4.728556 3.439464 2.146217 1.083999 2.158292 8 H 2.789258 2.185344 1.088886 2.119710 3.438456 9 C 2.511280 1.355102 2.372670 2.744075 2.419345 10 O 3.775776 2.387668 2.751265 2.410520 1.412898 11 H 2.796758 2.162798 3.400774 3.824262 3.335032 12 N 1.468376 2.534183 3.245051 4.498458 5.188346 13 H 2.057259 2.792860 3.025668 4.272732 5.199822 14 H 2.049596 2.713013 3.479367 4.557076 5.062752 15 H 1.096361 2.142620 3.466509 4.578632 4.845642 16 H 1.097229 2.151225 2.849418 4.144504 4.877547 6 7 8 9 10 6 O 0.000000 7 H 2.664289 0.000000 8 H 4.497427 2.481948 0.000000 9 C 3.484172 3.827318 3.358759 0.000000 10 O 2.244738 3.379614 3.840057 1.348161 0.000000 11 H 4.262658 4.905648 4.318052 1.086023 2.018032 12 N 6.364785 5.270243 3.166738 3.532586 4.706752 13 H 6.352395 4.872419 2.651728 3.972984 4.993201 14 H 6.177155 5.363750 3.600346 3.424940 4.507964 15 H 6.001911 5.561278 3.830568 2.601052 3.948030 16 H 6.071995 4.920539 2.765723 3.252153 4.431401 11 12 13 14 15 11 H 0.000000 12 N 3.802800 0.000000 13 H 4.463724 1.018980 0.000000 14 H 3.614769 1.019291 1.628688 0.000000 15 H 2.435596 2.084660 2.939937 2.433575 0.000000 16 H 3.597852 2.077124 2.369651 2.930848 1.754808 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363502 0.278522 -0.450234 2 6 0 -0.862180 0.140194 -0.285683 3 6 0 -0.212332 -1.144029 -0.278090 4 6 0 1.129651 -1.255296 -0.105026 5 6 0 1.969019 -0.085854 0.087630 6 8 0 3.163538 -0.053647 0.257646 7 1 0 1.641891 -2.210629 -0.103535 8 1 0 -0.813840 -2.040449 -0.420533 9 6 0 -0.059226 1.217854 -0.111862 10 8 0 1.274897 1.144626 0.067837 11 1 0 -0.407173 2.246581 -0.101840 12 7 0 -3.186421 -0.237426 0.651007 13 1 0 -3.057164 -1.243565 0.747429 14 1 0 -2.876656 0.172646 1.531257 15 1 0 -2.613283 1.336935 -0.589439 16 1 0 -2.684889 -0.235725 -1.364658 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5858602 0.9750363 0.8504386 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.1955205864 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 9.08D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-5066/610742/Gau-9442.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 -0.000015 -0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=64134385. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -438.024262500 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026650 -0.000029165 -0.000005182 2 6 -0.000015912 0.000007515 -0.000009282 3 6 0.000004259 -0.000015089 0.000010795 4 6 -0.000012103 0.000013839 -0.000012996 5 6 0.000013088 -0.000014721 0.000035380 6 8 -0.000018731 0.000007711 -0.000057884 7 1 0.000001323 -0.000004872 -0.000002110 8 1 -0.000000174 0.000012749 -0.000003547 9 6 0.000016514 0.000007067 0.000069529 10 8 -0.000003148 -0.000008144 -0.000042118 11 1 0.000001576 0.000003353 0.000006370 12 7 -0.000009958 -0.000028486 0.000014539 13 1 -0.000010099 0.000011547 0.000002645 14 1 0.000016509 0.000027262 -0.000009740 15 1 -0.000009714 0.000009500 0.000001281 16 1 -0.000000082 -0.000000065 0.000002320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069529 RMS 0.000019465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089442 RMS 0.000024439 Search for a local minimum. Step number 20 out of a maximum of 72 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 13 14 15 16 17 18 19 20 DE= -1.24D-07 DEPred=-1.06D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 3.12D-03 DXMaxT set to 4.84D-01 ITU= 0 0 1 1 1 1 1 1 -1 0 0 -1 -1 1 1 1 0 -1 1 0 Eigenvalues --- 0.00327 0.00631 0.01645 0.02191 0.02758 Eigenvalues --- 0.02848 0.02948 0.03183 0.03689 0.04224 Eigenvalues --- 0.04608 0.06340 0.10582 0.13343 0.13936 Eigenvalues --- 0.15243 0.15379 0.16064 0.17068 0.21139 Eigenvalues --- 0.21750 0.23194 0.23925 0.26767 0.29947 Eigenvalues --- 0.30518 0.31775 0.32149 0.32607 0.33270 Eigenvalues --- 0.33460 0.37065 0.41433 0.44325 0.47351 Eigenvalues --- 0.49839 0.56111 0.59117 0.79336 1.00134 Eigenvalues --- 1.99827 10.38642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 RFO step: Lambda=-4.53719318D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23043 -0.15690 -0.06670 -0.00567 -0.00115 Iteration 1 RMS(Cart)= 0.00025299 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86602 -0.00001 0.00001 -0.00001 -0.00001 2.86602 R2 2.77483 -0.00001 -0.00000 -0.00003 -0.00003 2.77480 R3 2.07182 0.00001 -0.00000 0.00003 0.00003 2.07185 R4 2.07346 -0.00000 -0.00000 -0.00000 -0.00000 2.07346 R5 2.71988 -0.00002 -0.00004 0.00001 -0.00003 2.71986 R6 2.56077 0.00001 -0.00001 0.00002 0.00001 2.56078 R7 2.56561 -0.00004 0.00002 -0.00001 0.00001 2.56562 R8 2.05770 0.00000 0.00000 0.00000 0.00001 2.05770 R9 2.74450 -0.00001 -0.00009 0.00005 -0.00004 2.74445 R10 2.04846 0.00000 -0.00001 0.00000 -0.00000 2.04846 R11 2.28087 -0.00006 0.00002 -0.00005 -0.00003 2.28084 R12 2.54765 -0.00004 -0.00005 -0.00005 -0.00009 2.54756 R13 2.05229 -0.00000 -0.00000 -0.00001 -0.00001 2.05228 R14 1.92559 -0.00001 0.00001 -0.00002 -0.00002 1.92558 R15 1.92618 -0.00003 0.00002 -0.00007 -0.00005 1.92613 A1 2.02790 -0.00001 -0.00000 -0.00002 -0.00002 2.02788 A2 1.90430 -0.00000 0.00001 -0.00003 -0.00002 1.90427 A3 1.91519 0.00000 0.00001 -0.00003 -0.00002 1.91517 A4 1.88258 0.00001 -0.00001 0.00009 0.00008 1.88266 A5 1.87149 0.00000 -0.00002 0.00002 -0.00000 1.87149 A6 1.85449 -0.00000 0.00002 -0.00003 -0.00001 1.85448 A7 2.12810 0.00001 0.00001 -0.00006 -0.00005 2.12805 A8 2.12697 0.00004 -0.00001 0.00007 0.00006 2.12704 A9 2.02792 -0.00006 -0.00000 -0.00001 -0.00002 2.02790 A10 2.11775 -0.00009 0.00008 -0.00005 0.00003 2.11777 A11 2.07652 0.00004 -0.00004 0.00000 -0.00004 2.07648 A12 2.08890 0.00005 -0.00004 0.00005 0.00001 2.08891 A13 2.12021 -0.00007 -0.00006 0.00005 -0.00002 2.12020 A14 2.14063 0.00003 -0.00006 0.00000 -0.00006 2.14057 A15 2.02234 0.00004 0.00013 -0.00005 0.00008 2.02242 A16 2.16551 0.00000 -0.00003 0.00004 0.00001 2.16552 A17 2.17080 0.00001 0.00003 0.00000 0.00003 2.17083 A18 1.94687 -0.00001 -0.00001 -0.00004 -0.00004 1.94683 A19 1.92498 -0.00002 0.00002 -0.00010 -0.00008 1.92490 A20 1.91345 -0.00000 0.00002 -0.00001 0.00001 1.91346 A21 1.85144 0.00001 -0.00000 0.00000 -0.00000 1.85144 A22 4.05361 -0.00005 -0.00004 -0.00006 -0.00011 4.05351 A23 3.14015 0.00001 -0.00023 0.00051 0.00028 3.14044 D1 1.16894 -0.00000 0.00013 -0.00007 0.00006 1.16900 D2 -1.95027 -0.00000 0.00024 0.00001 0.00025 -1.95002 D3 -2.98227 0.00000 0.00012 0.00001 0.00013 -2.98214 D4 0.18170 0.00001 0.00023 0.00009 0.00032 0.18203 D5 -0.95702 -0.00000 0.00015 -0.00006 0.00009 -0.95693 D6 2.20695 0.00000 0.00026 0.00002 0.00029 2.20724 D7 -1.10373 0.00000 -0.00037 0.00006 -0.00031 -1.10403 D8 0.92873 -0.00000 -0.00035 0.00000 -0.00035 0.92838 D9 3.03608 0.00000 -0.00037 0.00005 -0.00032 3.03575 D10 -1.21465 -0.00000 -0.00036 -0.00001 -0.00037 -1.21502 D11 1.04519 -0.00000 -0.00038 0.00003 -0.00035 1.04484 D12 3.07765 -0.00001 -0.00036 -0.00003 -0.00039 3.07726 D13 -3.11991 0.00000 0.00035 -0.00003 0.00033 -3.11958 D14 0.02817 0.00001 0.00030 0.00017 0.00047 0.02864 D15 0.00049 -0.00000 0.00025 -0.00010 0.00015 0.00064 D16 -3.13460 0.00000 0.00019 0.00009 0.00029 -3.13432 D17 3.11518 -0.00001 -0.00020 -0.00016 -0.00036 3.11482 D18 -0.02886 -0.00000 -0.00011 -0.00019 -0.00030 -0.02916 D19 -0.00524 -0.00001 -0.00009 -0.00008 -0.00017 -0.00542 D20 3.13391 -0.00000 -0.00000 -0.00011 -0.00011 3.13379 D21 0.00612 0.00000 -0.00014 0.00015 0.00000 0.00612 D22 -3.13290 -0.00000 -0.00006 -0.00007 -0.00013 -3.13303 D23 3.14117 -0.00000 -0.00009 -0.00005 -0.00014 3.14103 D24 0.00215 -0.00001 -0.00001 -0.00026 -0.00027 0.00188 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000972 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in Energy=-2.242062D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5166 -DE/DX = 0.0 ! ! R2 R(1,12) 1.4684 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0964 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0972 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4393 -DE/DX = 0.0 ! ! R6 R(2,9) 1.3551 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3577 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0889 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4523 -DE/DX = 0.0 ! ! R10 R(4,7) 1.084 -DE/DX = 0.0 ! ! R11 R(5,6) 1.207 -DE/DX = -0.0001 ! ! R12 R(9,10) 1.3482 -DE/DX = 0.0 ! ! R13 R(9,11) 1.086 -DE/DX = 0.0 ! ! R14 R(12,13) 1.019 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0193 -DE/DX = 0.0 ! ! A1 A(2,1,12) 116.1902 -DE/DX = 0.0 ! ! A2 A(2,1,15) 109.1082 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.7322 -DE/DX = 0.0 ! ! A4 A(12,1,15) 107.8637 -DE/DX = 0.0 ! ! A5 A(12,1,16) 107.2288 -DE/DX = 0.0 ! ! A6 A(15,1,16) 106.2546 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.9309 -DE/DX = 0.0 ! ! A8 A(1,2,9) 121.8665 -DE/DX = 0.0 ! ! A9 A(3,2,9) 116.191 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 121.3379 -DE/DX = -0.0001 ! ! A11 A(2,3,8) 118.9759 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.6851 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.4793 -DE/DX = -0.0001 ! ! A14 A(3,4,7) 122.649 -DE/DX = 0.0 ! ! A15 A(5,4,7) 115.8715 -DE/DX = 0.0 ! ! A16 A(2,9,10) 124.0747 -DE/DX = 0.0 ! ! A17 A(2,9,11) 124.3777 -DE/DX = 0.0 ! ! A18 A(10,9,11) 111.5475 -DE/DX = 0.0 ! ! A19 A(1,12,13) 110.2931 -DE/DX = 0.0 ! ! A20 A(1,12,14) 109.6328 -DE/DX = 0.0 ! ! A21 A(13,12,14) 106.0796 -DE/DX = 0.0 ! ! A22 L(4,5,6,9,-1) 232.2549 -DE/DX = 0.0 ! ! A23 L(4,5,6,9,-2) 179.9176 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 66.9753 -DE/DX = 0.0 ! ! D2 D(12,1,2,9) -111.7422 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -170.8718 -DE/DX = 0.0 ! ! D4 D(15,1,2,9) 10.4108 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) -54.8335 -DE/DX = 0.0 ! ! D6 D(16,1,2,9) 126.449 -DE/DX = 0.0 ! ! D7 D(2,1,12,13) -63.239 -DE/DX = 0.0 ! ! D8 D(2,1,12,14) 53.2124 -DE/DX = 0.0 ! ! D9 D(15,1,12,13) 173.9545 -DE/DX = 0.0 ! ! D10 D(15,1,12,14) -69.5942 -DE/DX = 0.0 ! ! D11 D(16,1,12,13) 59.885 -DE/DX = 0.0 ! ! D12 D(16,1,12,14) 176.3364 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -178.7579 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) 1.6143 -DE/DX = 0.0 ! ! D15 D(9,2,3,4) 0.0282 -DE/DX = 0.0 ! ! D16 D(9,2,3,8) -179.5995 -DE/DX = 0.0 ! ! D17 D(1,2,9,10) 178.4867 -DE/DX = 0.0 ! ! D18 D(1,2,9,11) -1.6534 -DE/DX = 0.0 ! ! D19 D(3,2,9,10) -0.3003 -DE/DX = 0.0 ! ! D20 D(3,2,9,11) 179.5595 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 0.3505 -DE/DX = 0.0 ! ! D22 D(2,3,4,7) -179.5019 -DE/DX = 0.0 ! ! D23 D(8,3,4,5) 179.9757 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) 0.1233 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033992 -0.035258 -0.036709 2 6 0 0.113229 0.006085 1.477290 3 6 0 1.372276 0.062464 2.172422 4 6 0 1.430078 0.073943 3.528806 5 6 0 0.226283 0.022358 4.339649 6 8 0 0.146211 0.019391 5.543973 7 1 0 2.365736 0.123975 4.073870 8 1 0 2.293368 0.102601 1.593069 9 6 0 -0.997070 -0.033711 2.253146 10 8 0 -0.977150 -0.029124 3.601152 11 1 0 -2.012336 -0.071014 1.869364 12 7 0 0.551611 -1.249582 -0.679840 13 1 0 1.549601 -1.347393 -0.498818 14 1 0 0.108373 -2.070305 -0.268855 15 1 0 -1.010740 0.089343 -0.344957 16 1 0 0.582590 0.815616 -0.459752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516634 0.000000 3 C 2.584727 1.439301 0.000000 4 C 3.830650 2.438733 1.357664 0.000000 5 C 4.380960 2.864637 2.451893 1.452326 0.000000 6 O 5.582078 4.066839 3.587819 2.390018 1.206987 7 H 4.728556 3.439464 2.146217 1.083999 2.158292 8 H 2.789258 2.185344 1.088886 2.119710 3.438456 9 C 2.511280 1.355102 2.372670 2.744075 2.419345 10 O 3.775776 2.387668 2.751265 2.410520 1.412898 11 H 2.796758 2.162798 3.400774 3.824262 3.335032 12 N 1.468376 2.534183 3.245051 4.498458 5.188346 13 H 2.057259 2.792860 3.025668 4.272732 5.199822 14 H 2.049596 2.713013 3.479367 4.557076 5.062752 15 H 1.096361 2.142620 3.466509 4.578632 4.845642 16 H 1.097229 2.151225 2.849418 4.144504 4.877547 6 7 8 9 10 6 O 0.000000 7 H 2.664289 0.000000 8 H 4.497427 2.481948 0.000000 9 C 3.484172 3.827318 3.358759 0.000000 10 O 2.244738 3.379614 3.840057 1.348161 0.000000 11 H 4.262658 4.905648 4.318052 1.086023 2.018032 12 N 6.364785 5.270243 3.166738 3.532586 4.706752 13 H 6.352395 4.872419 2.651728 3.972984 4.993201 14 H 6.177155 5.363750 3.600346 3.424940 4.507964 15 H 6.001911 5.561278 3.830568 2.601052 3.948030 16 H 6.071995 4.920539 2.765723 3.252153 4.431401 11 12 13 14 15 11 H 0.000000 12 N 3.802800 0.000000 13 H 4.463724 1.018980 0.000000 14 H 3.614769 1.019291 1.628688 0.000000 15 H 2.435596 2.084660 2.939937 2.433575 0.000000 16 H 3.597852 2.077124 2.369651 2.930848 1.754808 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363502 0.278522 -0.450234 2 6 0 -0.862180 0.140194 -0.285683 3 6 0 -0.212332 -1.144029 -0.278090 4 6 0 1.129651 -1.255296 -0.105026 5 6 0 1.969019 -0.085854 0.087630 6 8 0 3.163538 -0.053647 0.257646 7 1 0 1.641891 -2.210629 -0.103535 8 1 0 -0.813840 -2.040449 -0.420533 9 6 0 -0.059226 1.217854 -0.111862 10 8 0 1.274897 1.144626 0.067837 11 1 0 -0.407173 2.246581 -0.101840 12 7 0 -3.186421 -0.237426 0.651007 13 1 0 -3.057164 -1.243565 0.747429 14 1 0 -2.876656 0.172646 1.531257 15 1 0 -2.613283 1.336935 -0.589439 16 1 0 -2.684889 -0.235725 -1.364658 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5858602 0.9750363 0.8504386 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22185 -19.12985 -14.33101 -10.31946 -10.27538 Alpha occ. eigenvalues -- -10.23393 -10.23342 -10.21493 -10.21491 -1.11720 Alpha occ. eigenvalues -- -1.02782 -0.90145 -0.84057 -0.78221 -0.69648 Alpha occ. eigenvalues -- -0.65947 -0.63846 -0.54633 -0.51873 -0.50170 Alpha occ. eigenvalues -- -0.48444 -0.47121 -0.45166 -0.44110 -0.42929 Alpha occ. eigenvalues -- -0.40648 -0.39064 -0.36415 -0.35763 -0.33116 Alpha occ. eigenvalues -- -0.27502 -0.25791 -0.23515 Alpha virt. eigenvalues -- -0.06293 0.00347 0.06607 0.09410 0.10290 Alpha virt. eigenvalues -- 0.11170 0.12486 0.14336 0.15464 0.16493 Alpha virt. eigenvalues -- 0.18594 0.21420 0.24643 0.26752 0.29009 Alpha virt. eigenvalues -- 0.30553 0.35568 0.43103 0.43522 0.48149 Alpha virt. eigenvalues -- 0.50987 0.52317 0.53444 0.53684 0.57487 Alpha virt. eigenvalues -- 0.57793 0.59505 0.60679 0.62599 0.64588 Alpha virt. eigenvalues -- 0.66071 0.67357 0.70143 0.72598 0.72716 Alpha virt. eigenvalues -- 0.78028 0.79107 0.81274 0.82548 0.84570 Alpha virt. eigenvalues -- 0.86731 0.90957 0.91181 0.92256 0.94679 Alpha virt. eigenvalues -- 0.94970 0.97694 0.98528 1.01318 1.04683 Alpha virt. eigenvalues -- 1.05736 1.07383 1.09427 1.16902 1.18684 Alpha virt. eigenvalues -- 1.22165 1.25368 1.34109 1.38342 1.40546 Alpha virt. eigenvalues -- 1.42703 1.45184 1.46021 1.49795 1.50910 Alpha virt. eigenvalues -- 1.52735 1.62845 1.67370 1.70853 1.72491 Alpha virt. eigenvalues -- 1.74468 1.80418 1.81005 1.81309 1.85690 Alpha virt. eigenvalues -- 1.90386 1.93504 1.94867 1.98264 2.00923 Alpha virt. eigenvalues -- 2.03051 2.06506 2.08494 2.11876 2.13742 Alpha virt. eigenvalues -- 2.14781 2.22500 2.26413 2.30588 2.33125 Alpha virt. eigenvalues -- 2.34564 2.34775 2.43026 2.45724 2.57763 Alpha virt. eigenvalues -- 2.61404 2.63611 2.65487 2.67607 2.71414 Alpha virt. eigenvalues -- 2.75182 2.78645 2.82019 2.89705 2.99644 Alpha virt. eigenvalues -- 3.18601 3.36088 3.75935 3.98150 4.07520 Alpha virt. eigenvalues -- 4.15221 4.24846 4.26640 4.39014 4.52686 Alpha virt. eigenvalues -- 4.63574 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.982693 0.343989 -0.051091 0.005252 0.000573 0.000002 2 C 0.343989 4.881059 0.440157 -0.012936 -0.018964 0.000555 3 C -0.051091 0.440157 4.990329 0.491723 -0.021986 0.003825 4 C 0.005252 -0.012936 0.491723 5.191052 0.398745 -0.072816 5 C 0.000573 -0.018964 -0.021986 0.398745 4.298459 0.593544 6 O 0.000002 0.000555 0.003825 -0.072816 0.593544 8.014638 7 H -0.000114 0.003400 -0.037145 0.355866 -0.029206 -0.000053 8 H -0.006314 -0.049161 0.354107 -0.034737 0.002556 -0.000072 9 C -0.034042 0.549594 -0.046067 -0.031113 -0.019255 0.001724 10 O 0.002464 -0.018413 -0.015504 -0.078698 0.202022 -0.076835 11 H -0.003899 -0.056793 0.005384 -0.000513 0.001170 -0.000142 12 N 0.339568 -0.074056 0.000920 0.000229 -0.000018 -0.000000 13 H -0.041552 -0.004219 0.004196 -0.000017 -0.000000 -0.000000 14 H -0.044481 0.002608 -0.000518 -0.000044 -0.000008 0.000000 15 H 0.371857 -0.047345 0.004994 -0.000159 -0.000006 -0.000000 16 H 0.372585 -0.041160 -0.005010 0.000032 -0.000012 -0.000000 7 8 9 10 11 12 1 C -0.000114 -0.006314 -0.034042 0.002464 -0.003899 0.339568 2 C 0.003400 -0.049161 0.549594 -0.018413 -0.056793 -0.074056 3 C -0.037145 0.354107 -0.046067 -0.015504 0.005384 0.000920 4 C 0.355866 -0.034737 -0.031113 -0.078698 -0.000513 0.000229 5 C -0.029206 0.002556 -0.019255 0.202022 0.001170 -0.000018 6 O -0.000053 -0.000072 0.001724 -0.076835 -0.000142 -0.000000 7 H 0.543827 -0.005693 0.000646 0.003175 0.000026 0.000003 8 H -0.005693 0.579179 0.005995 -0.000229 -0.000168 0.001896 9 C 0.000646 0.005995 4.857333 0.268910 0.373980 -0.001703 10 O 0.003175 -0.000229 0.268910 8.200098 -0.043430 -0.000015 11 H 0.000026 -0.000168 0.373980 -0.043430 0.548968 0.000159 12 N 0.000003 0.001896 -0.001703 -0.000015 0.000159 6.883037 13 H 0.000001 0.002215 0.000047 -0.000000 0.000014 0.313363 14 H 0.000001 0.000142 0.002325 -0.000033 0.000115 0.310557 15 H 0.000002 0.000078 -0.003977 -0.000004 0.006661 -0.038462 16 H -0.000001 0.002469 0.002289 -0.000058 0.000009 -0.044354 13 14 15 16 1 C -0.041552 -0.044481 0.371857 0.372585 2 C -0.004219 0.002608 -0.047345 -0.041160 3 C 0.004196 -0.000518 0.004994 -0.005010 4 C -0.000017 -0.000044 -0.000159 0.000032 5 C -0.000000 -0.000008 -0.000006 -0.000012 6 O -0.000000 0.000000 -0.000000 -0.000000 7 H 0.000001 0.000001 0.000002 -0.000001 8 H 0.002215 0.000142 0.000078 0.002469 9 C 0.000047 0.002325 -0.003977 0.002289 10 O -0.000000 -0.000033 -0.000004 -0.000058 11 H 0.000014 0.000115 0.006661 0.000009 12 N 0.313363 0.310557 -0.038462 -0.044354 13 H 0.459617 -0.033247 0.006265 -0.005050 14 H -0.033247 0.460608 -0.003735 0.006942 15 H 0.006265 -0.003735 0.576443 -0.030991 16 H -0.005050 0.006942 -0.030991 0.580064 Mulliken charges: 1 1 C -0.237489 2 C 0.101685 3 C -0.118313 4 C -0.211868 5 C 0.592388 6 O -0.464370 7 H 0.165264 8 H 0.147737 9 C 0.073314 10 O -0.443449 11 H 0.168461 12 N -0.691124 13 H 0.298368 14 H 0.298769 15 H 0.158381 16 H 0.162245 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083137 2 C 0.101685 3 C 0.029424 4 C -0.046603 5 C 0.592388 6 O -0.464370 9 C 0.241775 10 O -0.443449 12 N -0.093986 Electronic spatial extent (au): = 1321.1015 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4117 Y= -1.0817 Z= -0.2702 Tot= 3.5892 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.5272 YY= -45.1906 ZZ= -50.3140 XY= -1.1283 XZ= -1.4095 YZ= -0.0430 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.5166 YY= 10.8200 ZZ= 5.6966 XY= -1.1283 XZ= -1.4095 YZ= -0.0430 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.1600 YYY= 0.1430 ZZZ= 7.2080 XYY= -4.5184 XXY= -6.5332 XXZ= -6.6709 XZZ= -2.1695 YZZ= 1.8747 YYZ= 0.5312 XYZ= 0.2722 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1649.8280 YYYY= -264.3697 ZZZZ= -91.3767 XXXY= 13.1212 XXXZ= 1.5844 YYYX= 0.5648 YYYZ= -0.7063 ZZZX= -9.6181 ZZZY= 0.5280 XXYY= -238.6727 XXZZ= -209.5592 YYZZ= -67.7419 XXYZ= -2.5171 YYXZ= -3.2540 ZZXY= 4.5576 N-N= 4.241955205864D+02 E-N=-1.869428832964D+03 KE= 4.340307441818D+02 B after Tr= 0.030186 0.075740 0.007158 Rot= 0.999944 -0.007764 0.006109 -0.003868 Ang= -1.22 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 O,5,B5,4,A4,3,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,2,A6,1,D5,0 C,2,B8,3,A7,4,D6,0 O,9,B9,2,A8,3,D7,0 H,9,B10,2,A9,3,D8,0 N,1,B11,2,A10,3,D9,0 H,12,B12,1,A11,2,D10,0 H,12,B13,1,A12,2,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.51663444 B2=1.43930098 B3=1.35766353 B4=1.45232563 B5=1.20698684 B6=1.08399875 B7=1.08888565 B8=1.35510177 B9=1.34816071 B10=1.08602321 B11=1.46837648 B12=1.01898046 B13=1.01929126 B14=1.09636095 B15=1.09722903 A1=121.93090154 A2=121.3379137 A3=121.47931949 A4=127.74509569 A5=122.64901272 A6=118.97589976 A7=116.19102016 A8=124.07468324 A9=124.37772725 A10=116.19020995 A11=110.29306056 A12=109.63284325 A13=109.10822706 A14=109.73222787 D1=-178.75792351 D2=0.35054158 D3=179.58276471 D4=-179.50185197 D5=1.61429756 D6=0.02823983 D7=-0.30028543 D8=179.55953901 D9=66.97525957 D10=-63.23895829 D11=53.21242244 D12=-170.87176047 D13=-54.8334708 1\1\GINC-COMPUTE-2-49\FOpt\RB3LYP\6-31G(d)\C6H7N1O2\AVANAARTSEN\14-Apr -2019\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H7O2N\\0,1\C, 0.0339923393,-0.0352575665,-0.0367092877\C,0.1132289917,0.0060850188,1 .4772895088\C,1.3722758275,0.0624642279,2.172422414\C,1.4300779709,0.0 73943256,3.5288063584\C,0.2262827611,0.0223581661,4.3396490132\O,0.146 2112722,0.0193908484,5.5439732943\H,2.3657361845,0.1239747376,4.073869 5133\H,2.2933680077,0.1026011611,1.593069162\C,-0.9970698682,-0.033710 5798,2.2531461647\O,-0.9771502968,-0.0291238512,3.6011519084\H,-2.0123 364382,-0.0710142479,1.8693641454\N,0.5516107864,-1.2495819606,-0.6798 398306\H,1.5496014292,-1.3473925679,-0.4988178984\H,0.1083730633,-2.07 03052676,-0.2688553343\H,-1.010739787,0.089343391,-0.3449571111\H,0.58 25903581,0.8156164531,-0.4597520269\\Version=ES64L-G16RevB.01\State=1- A\HF=-438.0242625\RMSD=3.264e-09\RMSF=1.946e-05\Dipole=0.4768482,-0.08 83821,-1.3262212\Quadrupole=7.9502094,4.2055309,-12.1557402,0.0572842, 1.6114447,-1.2635692\PG=C01 [X(C6H7N1O2)]\\@ SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 Job cpu time: 0 days 0 hours 36 minutes 37.3 seconds. Elapsed time: 0 days 0 hours 36 minutes 34.8 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Apr 14 19:25:38 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-5066/610742/Gau-9442.chk" ------- C6H7O2N ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0339923393,-0.0352575665,-0.0367092877 C,0,0.1132289917,0.0060850188,1.4772895088 C,0,1.3722758275,0.0624642279,2.172422414 C,0,1.4300779709,0.073943256,3.5288063584 C,0,0.2262827611,0.0223581661,4.3396490132 O,0,0.1462112722,0.0193908484,5.5439732943 H,0,2.3657361845,0.1239747376,4.0738695133 H,0,2.2933680077,0.1026011611,1.593069162 C,0,-0.9970698682,-0.0337105798,2.2531461647 O,0,-0.9771502968,-0.0291238512,3.6011519084 H,0,-2.0123364382,-0.0710142479,1.8693641454 N,0,0.5516107864,-1.2495819606,-0.6798398306 H,0,1.5496014292,-1.3473925679,-0.4988178984 H,0,0.1083730633,-2.0703052676,-0.2688553343 H,0,-1.010739787,0.089343391,-0.3449571111 H,0,0.5825903581,0.8156164531,-0.4597520269 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5166 calculate D2E/DX2 analytically ! ! R2 R(1,12) 1.4684 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0964 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0972 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4393 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.3551 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3577 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0889 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4523 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.084 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.207 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.3482 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.086 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.019 calculate D2E/DX2 analytically ! ! R15 R(12,14) 1.0193 calculate D2E/DX2 analytically ! ! A1 A(2,1,12) 116.1902 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 109.1082 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 109.7322 calculate D2E/DX2 analytically ! ! A4 A(12,1,15) 107.8637 calculate D2E/DX2 analytically ! ! A5 A(12,1,16) 107.2288 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 106.2546 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.9309 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 121.8665 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 116.191 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.3379 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 118.9759 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.6851 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 121.4793 calculate D2E/DX2 analytically ! ! A14 A(3,4,7) 122.649 calculate D2E/DX2 analytically ! ! A15 A(5,4,7) 115.8715 calculate D2E/DX2 analytically ! ! A16 A(2,9,10) 124.0747 calculate D2E/DX2 analytically ! ! A17 A(2,9,11) 124.3777 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 111.5475 calculate D2E/DX2 analytically ! ! A19 A(1,12,13) 110.2931 calculate D2E/DX2 analytically ! ! A20 A(1,12,14) 109.6328 calculate D2E/DX2 analytically ! ! A21 A(13,12,14) 106.0796 calculate D2E/DX2 analytically ! ! A22 L(4,5,6,9,-1) 232.2549 calculate D2E/DX2 analytically ! ! A23 L(4,5,6,9,-2) 179.9176 calculate D2E/DX2 analytically ! ! D1 D(12,1,2,3) 66.9753 calculate D2E/DX2 analytically ! ! D2 D(12,1,2,9) -111.7422 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -170.8718 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,9) 10.4108 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) -54.8335 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,9) 126.449 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,13) -63.239 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,14) 53.2124 calculate D2E/DX2 analytically ! ! D9 D(15,1,12,13) 173.9545 calculate D2E/DX2 analytically ! ! D10 D(15,1,12,14) -69.5942 calculate D2E/DX2 analytically ! ! D11 D(16,1,12,13) 59.885 calculate D2E/DX2 analytically ! ! D12 D(16,1,12,14) 176.3364 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -178.7579 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,8) 1.6143 calculate D2E/DX2 analytically ! ! D15 D(9,2,3,4) 0.0282 calculate D2E/DX2 analytically ! ! D16 D(9,2,3,8) -179.5995 calculate D2E/DX2 analytically ! ! D17 D(1,2,9,10) 178.4867 calculate D2E/DX2 analytically ! ! D18 D(1,2,9,11) -1.6534 calculate D2E/DX2 analytically ! ! D19 D(3,2,9,10) -0.3003 calculate D2E/DX2 analytically ! ! D20 D(3,2,9,11) 179.5595 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) 0.3505 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,7) -179.5019 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,5) 179.9757 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,7) 0.1233 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033992 -0.035258 -0.036709 2 6 0 0.113229 0.006085 1.477290 3 6 0 1.372276 0.062464 2.172422 4 6 0 1.430078 0.073943 3.528806 5 6 0 0.226283 0.022358 4.339649 6 8 0 0.146211 0.019391 5.543973 7 1 0 2.365736 0.123975 4.073870 8 1 0 2.293368 0.102601 1.593069 9 6 0 -0.997070 -0.033711 2.253146 10 8 0 -0.977150 -0.029124 3.601152 11 1 0 -2.012336 -0.071014 1.869364 12 7 0 0.551611 -1.249582 -0.679840 13 1 0 1.549601 -1.347393 -0.498818 14 1 0 0.108373 -2.070305 -0.268855 15 1 0 -1.010740 0.089343 -0.344957 16 1 0 0.582590 0.815616 -0.459752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516634 0.000000 3 C 2.584727 1.439301 0.000000 4 C 3.830650 2.438733 1.357664 0.000000 5 C 4.380960 2.864637 2.451893 1.452326 0.000000 6 O 5.582078 4.066839 3.587819 2.390018 1.206987 7 H 4.728556 3.439464 2.146217 1.083999 2.158292 8 H 2.789258 2.185344 1.088886 2.119710 3.438456 9 C 2.511280 1.355102 2.372670 2.744075 2.419345 10 O 3.775776 2.387668 2.751265 2.410520 1.412898 11 H 2.796758 2.162798 3.400774 3.824262 3.335032 12 N 1.468376 2.534183 3.245051 4.498458 5.188346 13 H 2.057259 2.792860 3.025668 4.272732 5.199822 14 H 2.049596 2.713013 3.479367 4.557076 5.062752 15 H 1.096361 2.142620 3.466509 4.578632 4.845642 16 H 1.097229 2.151225 2.849418 4.144504 4.877547 6 7 8 9 10 6 O 0.000000 7 H 2.664289 0.000000 8 H 4.497427 2.481948 0.000000 9 C 3.484172 3.827318 3.358759 0.000000 10 O 2.244738 3.379614 3.840057 1.348161 0.000000 11 H 4.262658 4.905648 4.318052 1.086023 2.018032 12 N 6.364785 5.270243 3.166738 3.532586 4.706752 13 H 6.352395 4.872419 2.651728 3.972984 4.993201 14 H 6.177155 5.363750 3.600346 3.424940 4.507964 15 H 6.001911 5.561278 3.830568 2.601052 3.948030 16 H 6.071995 4.920539 2.765723 3.252153 4.431401 11 12 13 14 15 11 H 0.000000 12 N 3.802800 0.000000 13 H 4.463724 1.018980 0.000000 14 H 3.614769 1.019291 1.628688 0.000000 15 H 2.435596 2.084660 2.939937 2.433575 0.000000 16 H 3.597852 2.077124 2.369651 2.930848 1.754808 16 16 H 0.000000 Stoichiometry C6H7NO2 Framework group C1[X(C6H7NO2)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363502 0.278522 -0.450234 2 6 0 -0.862180 0.140194 -0.285683 3 6 0 -0.212332 -1.144029 -0.278090 4 6 0 1.129651 -1.255296 -0.105026 5 6 0 1.969019 -0.085854 0.087630 6 8 0 3.163538 -0.053647 0.257646 7 1 0 1.641891 -2.210629 -0.103535 8 1 0 -0.813840 -2.040449 -0.420533 9 6 0 -0.059226 1.217854 -0.111862 10 8 0 1.274897 1.144626 0.067837 11 1 0 -0.407173 2.246581 -0.101840 12 7 0 -3.186421 -0.237426 0.651007 13 1 0 -3.057164 -1.243565 0.747429 14 1 0 -2.876656 0.172646 1.531257 15 1 0 -2.613283 1.336935 -0.589439 16 1 0 -2.684889 -0.235725 -1.364658 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5858602 0.9750363 0.8504386 Standard basis: 6-31G(d) (6D, 7F) There are 149 symmetry adapted cartesian basis functions of A symmetry. There are 149 symmetry adapted basis functions of A symmetry. 149 basis functions, 280 primitive gaussians, 149 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 424.1955205864 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 149 RedAO= T EigKep= 9.08D-04 NBF= 149 NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 149 Initial guess from the checkpoint file: "/scratch/webmo-5066/610742/Gau-9442.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=64134385. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -438.024262500 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 149 NBasis= 149 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 149 NOA= 33 NOB= 33 NVA= 116 NVB= 116 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=64141114. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 7.51D-15 1.96D-09 XBig12= 1.33D+02 6.82D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.51D-15 1.96D-09 XBig12= 3.12D+01 1.05D+00. 48 vectors produced by pass 2 Test12= 7.51D-15 1.96D-09 XBig12= 3.34D-01 9.05D-02. 48 vectors produced by pass 3 Test12= 7.51D-15 1.96D-09 XBig12= 1.29D-03 4.86D-03. 48 vectors produced by pass 4 Test12= 7.51D-15 1.96D-09 XBig12= 1.67D-06 2.07D-04. 35 vectors produced by pass 5 Test12= 7.51D-15 1.96D-09 XBig12= 1.55D-09 6.87D-06. 7 vectors produced by pass 6 Test12= 7.51D-15 1.96D-09 XBig12= 1.11D-12 1.62D-07. 2 vectors produced by pass 7 Test12= 7.51D-15 1.96D-09 XBig12= 7.58D-16 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 284 with 51 vectors. Isotropic polarizability for W= 0.000000 72.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22185 -19.12985 -14.33101 -10.31946 -10.27538 Alpha occ. eigenvalues -- -10.23393 -10.23342 -10.21493 -10.21491 -1.11720 Alpha occ. eigenvalues -- -1.02782 -0.90145 -0.84057 -0.78221 -0.69648 Alpha occ. eigenvalues -- -0.65947 -0.63846 -0.54633 -0.51873 -0.50170 Alpha occ. eigenvalues -- -0.48444 -0.47121 -0.45166 -0.44110 -0.42929 Alpha occ. eigenvalues -- -0.40648 -0.39064 -0.36415 -0.35763 -0.33116 Alpha occ. eigenvalues -- -0.27502 -0.25791 -0.23515 Alpha virt. eigenvalues -- -0.06293 0.00347 0.06607 0.09410 0.10290 Alpha virt. eigenvalues -- 0.11170 0.12486 0.14336 0.15464 0.16493 Alpha virt. eigenvalues -- 0.18594 0.21420 0.24643 0.26752 0.29009 Alpha virt. eigenvalues -- 0.30553 0.35568 0.43103 0.43522 0.48149 Alpha virt. eigenvalues -- 0.50987 0.52317 0.53444 0.53684 0.57487 Alpha virt. eigenvalues -- 0.57793 0.59505 0.60679 0.62599 0.64588 Alpha virt. eigenvalues -- 0.66071 0.67357 0.70143 0.72598 0.72716 Alpha virt. eigenvalues -- 0.78028 0.79107 0.81274 0.82548 0.84570 Alpha virt. eigenvalues -- 0.86731 0.90957 0.91181 0.92256 0.94679 Alpha virt. eigenvalues -- 0.94970 0.97694 0.98528 1.01318 1.04683 Alpha virt. eigenvalues -- 1.05736 1.07383 1.09427 1.16902 1.18684 Alpha virt. eigenvalues -- 1.22165 1.25368 1.34109 1.38342 1.40546 Alpha virt. eigenvalues -- 1.42703 1.45184 1.46021 1.49795 1.50910 Alpha virt. eigenvalues -- 1.52735 1.62845 1.67370 1.70853 1.72491 Alpha virt. eigenvalues -- 1.74468 1.80418 1.81005 1.81309 1.85690 Alpha virt. eigenvalues -- 1.90386 1.93504 1.94867 1.98264 2.00923 Alpha virt. eigenvalues -- 2.03051 2.06506 2.08494 2.11876 2.13742 Alpha virt. eigenvalues -- 2.14781 2.22500 2.26413 2.30588 2.33125 Alpha virt. eigenvalues -- 2.34564 2.34775 2.43026 2.45724 2.57763 Alpha virt. eigenvalues -- 2.61404 2.63611 2.65487 2.67607 2.71414 Alpha virt. eigenvalues -- 2.75182 2.78645 2.82019 2.89705 2.99644 Alpha virt. eigenvalues -- 3.18601 3.36088 3.75935 3.98150 4.07520 Alpha virt. eigenvalues -- 4.15221 4.24846 4.26640 4.39014 4.52686 Alpha virt. eigenvalues -- 4.63574 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.982693 0.343989 -0.051091 0.005252 0.000573 0.000002 2 C 0.343989 4.881058 0.440157 -0.012936 -0.018964 0.000555 3 C -0.051091 0.440157 4.990329 0.491723 -0.021986 0.003825 4 C 0.005252 -0.012936 0.491723 5.191052 0.398745 -0.072816 5 C 0.000573 -0.018964 -0.021986 0.398745 4.298459 0.593544 6 O 0.000002 0.000555 0.003825 -0.072816 0.593544 8.014639 7 H -0.000114 0.003400 -0.037145 0.355866 -0.029206 -0.000053 8 H -0.006314 -0.049161 0.354107 -0.034737 0.002556 -0.000072 9 C -0.034042 0.549594 -0.046067 -0.031113 -0.019255 0.001724 10 O 0.002464 -0.018413 -0.015504 -0.078698 0.202022 -0.076835 11 H -0.003899 -0.056793 0.005384 -0.000513 0.001170 -0.000142 12 N 0.339568 -0.074056 0.000920 0.000229 -0.000018 -0.000000 13 H -0.041552 -0.004219 0.004196 -0.000017 -0.000000 -0.000000 14 H -0.044481 0.002608 -0.000518 -0.000044 -0.000008 0.000000 15 H 0.371857 -0.047345 0.004994 -0.000159 -0.000006 -0.000000 16 H 0.372585 -0.041160 -0.005010 0.000032 -0.000012 -0.000000 7 8 9 10 11 12 1 C -0.000114 -0.006314 -0.034042 0.002464 -0.003899 0.339568 2 C 0.003400 -0.049161 0.549594 -0.018413 -0.056793 -0.074056 3 C -0.037145 0.354107 -0.046067 -0.015504 0.005384 0.000920 4 C 0.355866 -0.034737 -0.031113 -0.078698 -0.000513 0.000229 5 C -0.029206 0.002556 -0.019255 0.202022 0.001170 -0.000018 6 O -0.000053 -0.000072 0.001724 -0.076835 -0.000142 -0.000000 7 H 0.543827 -0.005693 0.000646 0.003175 0.000026 0.000003 8 H -0.005693 0.579179 0.005995 -0.000229 -0.000168 0.001896 9 C 0.000646 0.005995 4.857334 0.268910 0.373980 -0.001703 10 O 0.003175 -0.000229 0.268910 8.200098 -0.043430 -0.000015 11 H 0.000026 -0.000168 0.373980 -0.043430 0.548968 0.000159 12 N 0.000003 0.001896 -0.001703 -0.000015 0.000159 6.883037 13 H 0.000001 0.002215 0.000047 -0.000000 0.000014 0.313363 14 H 0.000001 0.000142 0.002325 -0.000033 0.000115 0.310557 15 H 0.000002 0.000078 -0.003977 -0.000004 0.006661 -0.038462 16 H -0.000001 0.002469 0.002289 -0.000058 0.000009 -0.044354 13 14 15 16 1 C -0.041552 -0.044481 0.371857 0.372585 2 C -0.004219 0.002608 -0.047345 -0.041160 3 C 0.004196 -0.000518 0.004994 -0.005010 4 C -0.000017 -0.000044 -0.000159 0.000032 5 C -0.000000 -0.000008 -0.000006 -0.000012 6 O -0.000000 0.000000 -0.000000 -0.000000 7 H 0.000001 0.000001 0.000002 -0.000001 8 H 0.002215 0.000142 0.000078 0.002469 9 C 0.000047 0.002325 -0.003977 0.002289 10 O -0.000000 -0.000033 -0.000004 -0.000058 11 H 0.000014 0.000115 0.006661 0.000009 12 N 0.313363 0.310557 -0.038462 -0.044354 13 H 0.459617 -0.033247 0.006265 -0.005050 14 H -0.033247 0.460608 -0.003735 0.006942 15 H 0.006265 -0.003735 0.576443 -0.030991 16 H -0.005050 0.006942 -0.030991 0.580064 Mulliken charges: 1 1 C -0.237489 2 C 0.101686 3 C -0.118313 4 C -0.211868 5 C 0.592388 6 O -0.464370 7 H 0.165264 8 H 0.147737 9 C 0.073314 10 O -0.443449 11 H 0.168461 12 N -0.691124 13 H 0.298368 14 H 0.298769 15 H 0.158380 16 H 0.162245 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083137 2 C 0.101686 3 C 0.029424 4 C -0.046603 5 C 0.592388 6 O -0.464370 9 C 0.241774 10 O -0.443449 12 N -0.093986 APT charges: 1 1 C 0.470866 2 C -0.272667 3 C 0.256123 4 C -0.266232 5 C 1.052916 6 O -0.799248 7 H 0.051327 8 H 0.031011 9 C 0.337561 10 O -0.599250 11 H 0.036938 12 N -0.506252 13 H 0.146329 14 H 0.146017 15 H -0.037005 16 H -0.048432 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.385429 2 C -0.272667 3 C 0.287135 4 C -0.214905 5 C 1.052916 6 O -0.799248 9 C 0.374499 10 O -0.599250 12 N -0.213907 Electronic spatial extent (au): = 1321.1016 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4117 Y= -1.0817 Z= -0.2702 Tot= 3.5892 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.5273 YY= -45.1906 ZZ= -50.3140 XY= -1.1283 XZ= -1.4095 YZ= -0.0430 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.5166 YY= 10.8200 ZZ= 5.6966 XY= -1.1283 XZ= -1.4095 YZ= -0.0430 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.1600 YYY= 0.1430 ZZZ= 7.2080 XYY= -4.5184 XXY= -6.5332 XXZ= -6.6709 XZZ= -2.1695 YZZ= 1.8747 YYZ= 0.5312 XYZ= 0.2722 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1649.8281 YYYY= -264.3697 ZZZZ= -91.3767 XXXY= 13.1212 XXXZ= 1.5843 YYYX= 0.5648 YYYZ= -0.7063 ZZZX= -9.6181 ZZZY= 0.5280 XXYY= -238.6727 XXZZ= -209.5592 YYZZ= -67.7419 XXYZ= -2.5171 YYXZ= -3.2540 ZZXY= 4.5576 N-N= 4.241955205864D+02 E-N=-1.869428831426D+03 KE= 4.340307440103D+02 Exact polarizability: 103.960 -2.313 73.748 4.408 1.032 40.424 Approx polarizability: 167.444 -1.108 122.857 11.504 3.001 59.552 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.7006 -0.0006 -0.0001 0.0009 0.8890 6.1022 Low frequencies --- 65.0410 95.0923 187.1041 Diagonal vibrational polarizability: 22.9626673 20.8892476 26.5766232 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 -- 65.0404 95.0923 187.1041 Red. masses -- 3.0759 4.9798 5.1214 Frc consts -- 0.0077 0.0265 0.1056 IR Inten -- 1.5923 3.6942 0.8435 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.04 -0.03 0.08 0.11 0.00 -0.02 -0.13 2 6 -0.00 -0.06 -0.09 -0.01 0.08 -0.08 0.00 0.09 -0.22 3 6 0.04 -0.04 -0.17 -0.05 0.06 -0.09 -0.07 0.06 -0.03 4 6 0.04 -0.01 -0.13 -0.06 0.02 -0.06 -0.11 -0.00 0.21 5 6 -0.01 0.01 0.03 -0.04 -0.01 0.04 -0.07 -0.01 0.07 6 8 -0.03 0.03 0.14 -0.07 -0.07 0.29 -0.04 -0.05 -0.17 7 1 0.07 0.01 -0.19 -0.09 -0.00 -0.02 -0.16 -0.03 0.35 8 1 0.08 -0.05 -0.28 -0.08 0.08 -0.09 -0.11 0.08 -0.04 9 6 -0.04 -0.05 -0.01 0.03 0.06 -0.18 -0.02 0.06 -0.02 10 8 -0.05 -0.01 0.04 0.04 0.02 -0.20 -0.04 0.00 0.21 11 1 -0.08 -0.06 0.04 0.07 0.08 -0.22 0.01 0.07 0.01 12 7 0.07 0.18 0.16 0.15 -0.19 0.12 0.29 -0.08 0.06 13 1 0.13 0.21 0.44 0.16 -0.21 -0.15 0.47 -0.06 0.08 14 1 0.11 0.44 0.02 0.29 -0.40 0.17 0.44 0.00 -0.03 15 1 -0.02 -0.14 -0.28 -0.08 0.10 0.37 -0.14 -0.06 -0.14 16 1 -0.07 -0.33 0.12 -0.14 0.26 0.05 -0.08 -0.12 -0.05 4 5 6 A A A Frequencies -- 241.5424 334.1902 364.2586 Red. masses -- 1.6143 1.8781 2.5654 Frc consts -- 0.0555 0.1236 0.2005 IR Inten -- 33.6271 21.2683 6.8689 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 -0.02 -0.02 0.10 0.06 0.06 0.11 -0.01 2 6 -0.00 0.08 0.07 -0.00 -0.04 -0.07 0.01 -0.06 0.03 3 6 -0.02 0.07 0.02 0.03 -0.03 -0.13 -0.04 -0.09 0.16 4 6 -0.03 0.02 -0.04 0.01 -0.03 0.13 0.01 -0.03 -0.15 5 6 0.00 -0.01 -0.01 0.02 -0.01 0.05 -0.04 0.01 -0.07 6 8 0.00 -0.07 0.01 0.03 0.06 -0.03 -0.06 0.06 0.03 7 1 -0.06 0.01 -0.09 0.01 -0.03 0.21 0.06 -0.00 -0.21 8 1 -0.06 0.10 0.01 0.08 -0.05 -0.27 -0.06 -0.11 0.37 9 6 0.03 0.07 0.02 -0.01 -0.05 0.01 -0.01 -0.05 -0.08 10 8 0.04 0.02 -0.03 -0.01 -0.03 -0.05 -0.06 -0.02 0.09 11 1 0.07 0.08 0.00 -0.03 -0.06 0.12 -0.04 -0.05 -0.24 12 7 -0.03 -0.09 -0.03 -0.05 -0.03 -0.01 0.11 -0.01 -0.05 13 1 0.49 0.02 0.40 0.42 0.05 0.26 0.51 0.06 0.15 14 1 -0.44 0.41 -0.11 -0.42 0.31 -0.04 -0.14 0.26 -0.09 15 1 -0.16 -0.14 -0.15 0.06 0.15 0.32 0.16 0.17 0.22 16 1 0.14 -0.23 0.01 -0.12 0.34 -0.04 -0.02 0.33 -0.10 7 8 9 A A A Frequencies -- 395.7121 457.8326 500.1163 Red. masses -- 5.0216 5.6852 3.1340 Frc consts -- 0.4633 0.7021 0.4618 IR Inten -- 3.5142 0.7559 4.5764 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.01 -0.05 -0.10 0.04 -0.10 0.12 -0.03 0.06 2 6 0.06 -0.05 0.14 -0.10 0.12 -0.02 0.05 0.04 0.19 3 6 -0.03 -0.09 -0.03 -0.05 0.14 0.08 -0.02 0.02 -0.09 4 6 -0.06 -0.04 0.06 -0.01 -0.11 -0.04 -0.05 -0.12 0.03 5 6 -0.14 0.04 -0.04 0.12 -0.18 -0.07 -0.09 -0.08 0.12 6 8 -0.15 -0.01 0.01 0.10 0.28 0.07 -0.08 0.15 -0.06 7 1 0.03 0.01 0.14 -0.29 -0.26 0.04 -0.04 -0.12 -0.33 8 1 -0.06 -0.05 -0.13 -0.13 0.16 0.25 -0.08 0.13 -0.53 9 6 -0.07 -0.01 0.30 -0.00 0.00 0.17 0.07 0.06 -0.13 10 8 -0.01 0.08 -0.24 -0.04 -0.28 -0.10 -0.01 -0.07 0.03 11 1 -0.21 -0.06 0.58 0.18 0.07 0.40 0.15 0.10 -0.49 12 7 0.18 0.04 -0.08 0.07 -0.00 -0.00 0.01 0.01 -0.02 13 1 0.19 0.04 -0.07 0.14 0.00 -0.06 -0.09 -0.01 -0.06 14 1 0.23 0.04 -0.09 0.25 -0.03 -0.05 -0.03 -0.06 0.03 15 1 0.21 0.01 -0.11 -0.21 0.00 -0.19 0.07 -0.06 -0.08 16 1 0.28 -0.02 -0.07 -0.05 -0.08 -0.05 0.26 -0.14 0.07 10 11 12 A A A Frequencies -- 575.4828 628.8562 732.4618 Red. masses -- 3.2595 7.7806 4.6224 Frc consts -- 0.6360 1.8129 1.4611 IR Inten -- 13.5397 4.4057 3.0065 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.07 -0.10 -0.08 -0.01 -0.05 -0.16 0.04 -0.09 2 6 -0.16 -0.05 0.20 -0.04 -0.09 0.00 0.05 0.05 -0.15 3 6 -0.00 0.03 0.01 -0.34 -0.20 -0.04 0.08 -0.08 0.17 4 6 0.02 0.12 0.02 -0.29 0.13 -0.03 0.11 -0.15 -0.09 5 6 0.08 0.03 0.14 0.04 0.12 0.03 -0.12 -0.04 0.29 6 8 0.12 -0.09 -0.03 0.06 0.18 0.01 -0.09 0.03 -0.09 7 1 0.05 0.13 -0.43 -0.22 0.17 -0.10 0.30 -0.06 -0.63 8 1 0.19 -0.04 -0.41 -0.27 -0.24 -0.11 0.07 -0.03 -0.08 9 6 -0.10 -0.08 -0.01 0.25 -0.24 0.04 0.06 0.06 0.10 10 8 -0.06 -0.02 -0.06 0.32 0.09 0.04 0.11 0.08 -0.08 11 1 -0.05 -0.06 -0.35 0.21 -0.26 -0.02 0.09 0.07 0.09 12 7 0.09 0.01 -0.02 -0.01 -0.02 0.02 -0.06 -0.02 0.04 13 1 0.30 0.03 -0.08 0.03 -0.02 -0.00 0.12 -0.00 0.02 14 1 0.34 0.00 -0.10 0.09 -0.03 -0.01 0.16 -0.02 -0.03 15 1 -0.06 0.08 -0.07 -0.16 -0.04 -0.17 -0.19 0.04 -0.00 16 1 -0.07 0.08 -0.12 -0.02 -0.16 0.01 -0.27 0.07 -0.07 13 14 15 A A A Frequencies -- 756.7455 773.5843 842.9618 Red. masses -- 4.1038 6.1117 1.7438 Frc consts -- 1.3846 2.1549 0.7301 IR Inten -- 40.1578 47.4651 27.2205 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.09 0.11 0.02 -0.02 -0.00 -0.01 0.03 -0.00 2 6 0.03 -0.02 -0.18 0.01 -0.03 0.01 -0.02 -0.00 0.08 3 6 -0.11 0.07 0.09 -0.13 -0.09 -0.02 0.02 -0.01 -0.09 4 6 -0.09 0.15 -0.10 -0.08 -0.28 -0.02 0.03 -0.00 -0.14 5 6 0.03 -0.01 0.26 0.21 -0.19 0.01 -0.02 -0.01 0.16 6 8 0.10 -0.01 -0.05 0.21 0.02 0.03 0.01 0.00 -0.04 7 1 -0.19 0.10 -0.33 -0.29 -0.41 -0.08 -0.08 -0.06 0.78 8 1 -0.11 0.07 0.12 -0.31 0.02 -0.05 -0.06 -0.05 0.50 9 6 -0.06 -0.03 0.01 -0.12 0.13 -0.01 0.00 -0.00 -0.03 10 8 -0.09 -0.06 -0.08 -0.08 0.35 0.01 0.00 0.01 -0.01 11 1 -0.12 -0.06 0.23 -0.46 0.04 -0.08 -0.01 -0.01 0.04 12 7 0.05 0.01 -0.04 0.00 0.00 -0.00 -0.01 -0.00 0.00 13 1 -0.40 -0.02 0.07 0.01 0.01 0.03 0.14 0.01 -0.05 14 1 -0.42 0.08 0.08 0.05 0.02 -0.03 0.08 -0.04 -0.01 15 1 0.26 -0.06 0.16 0.06 0.01 0.08 -0.05 0.01 -0.11 16 1 0.11 0.02 0.08 -0.04 0.08 -0.04 0.07 -0.07 0.03 16 17 18 A A A Frequencies -- 882.7925 901.4708 910.9346 Red. masses -- 1.3339 1.5544 1.7746 Frc consts -- 0.6125 0.7443 0.8676 IR Inten -- 3.3789 151.7576 134.7466 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.11 0.06 0.07 -0.05 -0.05 -0.10 -0.05 -0.00 2 6 -0.00 0.01 -0.02 0.02 -0.02 0.03 -0.05 -0.00 0.09 3 6 -0.01 -0.06 0.02 -0.01 0.03 0.02 0.02 0.02 -0.00 4 6 0.01 -0.01 0.02 -0.02 0.03 0.01 0.02 -0.03 0.01 5 6 0.01 0.02 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 6 8 0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.01 7 1 0.09 0.03 -0.16 -0.06 0.02 -0.11 0.02 -0.03 -0.06 8 1 0.03 -0.07 -0.07 -0.01 0.04 -0.03 0.02 0.02 0.00 9 6 -0.01 0.00 -0.08 0.03 0.01 -0.10 0.02 -0.01 -0.13 10 8 -0.03 -0.01 0.01 -0.01 -0.01 0.01 0.04 0.02 0.02 11 1 -0.10 -0.03 0.47 -0.08 -0.03 0.56 -0.07 -0.05 0.71 12 7 -0.00 -0.00 -0.00 -0.13 -0.01 0.04 0.13 0.01 -0.05 13 1 0.27 0.01 -0.27 0.35 0.03 0.12 -0.47 -0.02 0.11 14 1 -0.19 -0.19 0.15 0.57 -0.05 -0.15 -0.23 0.21 -0.05 15 1 -0.16 0.00 -0.46 0.20 0.01 0.17 -0.07 -0.01 0.19 16 1 0.16 -0.36 0.26 0.06 0.17 -0.16 -0.13 0.15 -0.10 19 20 21 A A A Frequencies -- 959.7691 1002.3994 1098.7360 Red. masses -- 4.2913 1.2863 2.9749 Frc consts -- 2.3290 0.7615 2.1160 IR Inten -- 14.0177 0.1877 4.5558 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.04 -0.00 0.00 -0.00 -0.10 -0.15 0.27 2 6 -0.05 -0.09 -0.03 -0.00 0.00 0.01 -0.04 0.00 -0.05 3 6 0.09 0.31 0.03 0.02 0.00 -0.13 0.00 0.01 0.01 4 6 0.02 0.01 0.01 -0.01 -0.01 0.09 -0.01 -0.03 -0.00 5 6 -0.02 -0.19 -0.02 -0.00 0.00 0.01 -0.01 0.04 0.00 6 8 -0.11 0.02 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 7 1 -0.36 -0.18 -0.10 0.08 0.04 -0.56 -0.03 -0.05 -0.01 8 1 0.20 0.24 0.07 -0.11 -0.05 0.80 -0.02 0.02 -0.01 9 6 0.11 -0.28 0.01 -0.00 0.00 0.01 -0.04 0.02 0.00 10 8 0.00 0.17 0.01 0.00 -0.00 -0.01 0.06 -0.01 0.01 11 1 -0.25 -0.40 -0.10 0.01 0.01 -0.05 0.07 0.06 -0.05 12 7 0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.03 0.11 -0.20 13 1 0.21 0.02 -0.18 0.02 0.00 0.01 0.52 0.15 -0.26 14 1 -0.10 -0.11 0.08 0.03 0.01 -0.01 0.48 -0.03 -0.27 15 1 0.09 0.01 -0.20 -0.01 0.00 -0.00 0.00 -0.13 0.23 16 1 -0.01 -0.16 0.15 0.02 -0.00 -0.01 -0.12 -0.10 0.24 22 23 24 A A A Frequencies -- 1116.5632 1166.0475 1182.6476 Red. masses -- 3.5172 1.6026 1.3038 Frc consts -- 2.5835 1.2839 1.0744 IR Inten -- 24.1086 11.7922 16.1485 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.03 0.04 -0.04 -0.05 0.05 0.05 0.04 2 6 -0.07 0.03 -0.02 -0.06 -0.04 0.01 -0.08 0.05 -0.04 3 6 0.02 0.11 0.01 0.05 0.00 0.00 0.03 -0.03 0.01 4 6 0.02 -0.23 -0.01 -0.04 0.00 -0.00 -0.01 -0.01 -0.00 5 6 -0.02 0.31 0.02 -0.01 0.02 0.00 -0.00 -0.00 -0.00 6 8 0.05 -0.03 0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 7 1 -0.05 -0.28 -0.02 -0.46 -0.21 -0.07 -0.27 -0.15 -0.05 8 1 -0.59 0.52 -0.06 0.35 -0.20 0.06 0.44 -0.30 0.02 9 6 -0.12 -0.14 -0.02 -0.11 0.08 -0.01 -0.05 -0.02 -0.01 10 8 0.08 -0.03 0.01 0.12 -0.02 0.01 0.04 0.01 0.01 11 1 -0.02 -0.13 -0.02 0.04 0.13 0.03 -0.04 -0.02 -0.03 12 7 -0.02 -0.02 0.04 0.00 0.01 0.03 -0.01 -0.02 -0.01 13 1 -0.04 -0.02 0.07 0.16 0.01 -0.20 -0.21 -0.02 0.24 14 1 0.00 -0.00 0.02 -0.27 -0.14 0.20 0.23 0.13 -0.16 15 1 0.08 0.02 -0.02 0.43 0.05 -0.09 -0.32 -0.04 0.06 16 1 0.18 0.02 -0.06 -0.33 0.02 0.05 0.52 -0.01 -0.08 25 26 27 A A A Frequencies -- 1231.4634 1283.6034 1371.4154 Red. masses -- 2.1616 2.1034 1.3915 Frc consts -- 1.9314 2.0419 1.5420 IR Inten -- 5.0226 80.3873 16.1286 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.03 -0.00 0.04 -0.05 -0.01 -0.07 0.05 0.05 2 6 0.24 -0.06 0.03 -0.10 0.07 -0.00 -0.00 -0.11 -0.02 3 6 0.06 -0.00 0.01 -0.01 -0.03 -0.00 0.02 -0.01 0.00 4 6 -0.05 0.01 -0.01 0.01 -0.07 -0.00 0.03 0.04 0.01 5 6 -0.00 0.11 0.01 0.01 0.09 0.01 0.00 -0.04 -0.00 6 8 0.02 -0.02 0.00 0.02 -0.02 0.00 -0.01 0.00 -0.00 7 1 -0.79 -0.37 -0.13 -0.18 -0.18 -0.04 -0.14 -0.04 -0.02 8 1 0.05 0.01 0.00 0.28 -0.24 0.03 -0.27 0.19 -0.03 9 6 0.05 0.01 0.01 0.16 -0.05 0.02 -0.04 0.03 -0.00 10 8 -0.08 -0.03 -0.01 -0.15 0.06 -0.02 0.01 0.02 0.00 11 1 -0.13 -0.06 -0.02 0.78 0.16 0.12 0.54 0.23 0.07 12 7 0.01 -0.00 -0.01 0.00 0.01 0.00 0.01 -0.05 -0.00 13 1 -0.04 -0.00 0.02 0.05 0.01 -0.06 -0.15 -0.05 0.15 14 1 0.06 0.05 -0.06 -0.07 -0.05 0.05 0.14 0.15 -0.15 15 1 -0.29 -0.01 0.01 0.16 -0.01 0.05 0.40 0.11 -0.34 16 1 -0.07 -0.03 0.01 -0.13 0.02 0.02 0.29 -0.01 -0.04 28 29 30 A A A Frequencies -- 1397.1116 1411.2232 1472.4396 Red. masses -- 1.3293 1.2296 2.0973 Frc consts -- 1.5287 1.4428 2.6790 IR Inten -- 14.8997 1.9776 5.4112 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.06 0.02 -0.01 0.04 0.04 0.01 -0.04 0.03 2 6 0.03 0.04 -0.01 0.01 0.05 0.01 -0.10 0.13 -0.01 3 6 -0.02 0.02 -0.00 -0.02 0.02 -0.00 0.01 -0.15 -0.01 4 6 -0.03 -0.03 -0.01 -0.03 -0.04 -0.01 0.16 0.10 0.03 5 6 -0.00 0.02 0.00 -0.00 0.03 0.00 0.02 -0.02 0.00 6 8 0.01 -0.00 0.00 0.02 -0.00 0.00 -0.05 -0.01 -0.01 7 1 0.10 0.04 0.01 0.13 0.04 0.02 -0.50 -0.25 -0.08 8 1 0.18 -0.12 0.01 0.24 -0.15 0.02 -0.49 0.17 -0.05 9 6 0.03 -0.00 0.00 0.04 0.00 0.01 0.07 0.00 0.01 10 8 -0.02 -0.01 -0.00 -0.01 -0.02 -0.00 -0.01 -0.01 -0.00 11 1 -0.22 -0.09 -0.05 -0.32 -0.12 -0.05 -0.42 -0.16 -0.07 12 7 0.02 0.02 0.04 -0.01 -0.06 -0.03 0.00 -0.00 -0.00 13 1 0.12 0.02 -0.23 -0.20 -0.06 0.26 0.01 0.00 0.00 14 1 -0.16 -0.04 0.12 0.22 0.17 -0.22 -0.01 -0.01 0.00 15 1 0.41 0.05 -0.10 0.47 0.11 -0.36 0.19 -0.02 -0.19 16 1 0.61 0.19 -0.39 -0.33 -0.07 0.22 -0.05 0.17 -0.08 31 32 33 A A A Frequencies -- 1511.0894 1598.3918 1701.4551 Red. masses -- 1.0938 6.5886 5.4573 Frc consts -- 1.4715 9.9177 9.3083 IR Inten -- 4.3787 65.9049 27.8731 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.06 -0.03 -0.03 -0.00 0.04 0.02 0.01 2 6 0.01 -0.02 0.00 0.11 0.34 0.04 -0.26 -0.20 -0.05 3 6 0.00 0.02 0.00 0.35 -0.18 0.03 0.31 -0.05 0.04 4 6 -0.02 -0.01 -0.00 -0.31 0.06 -0.04 -0.27 -0.03 -0.04 5 6 -0.00 0.00 0.00 0.02 -0.11 -0.01 -0.06 0.04 -0.01 6 8 0.01 0.00 0.00 0.03 0.02 0.01 0.07 0.00 0.01 7 1 0.05 0.03 0.01 0.07 0.30 0.03 0.08 0.19 0.02 8 1 0.05 -0.01 0.01 -0.24 0.26 -0.01 -0.27 0.37 -0.01 9 6 -0.01 -0.00 -0.00 -0.18 -0.24 -0.04 0.25 0.20 0.05 10 8 0.00 0.00 0.00 -0.01 0.06 0.00 -0.04 -0.02 -0.01 11 1 0.07 0.02 0.00 0.44 -0.08 0.06 -0.46 0.01 -0.06 12 7 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.01 0.02 13 1 0.02 0.01 0.01 0.01 -0.00 -0.02 -0.02 -0.02 -0.20 14 1 0.00 -0.03 0.02 0.01 0.01 -0.01 -0.01 0.19 -0.08 15 1 -0.33 -0.19 -0.59 0.22 0.04 -0.02 -0.14 -0.02 0.04 16 1 -0.20 0.62 -0.24 -0.14 0.02 0.01 0.15 -0.04 -0.00 34 35 36 A A A Frequencies -- 1702.8076 1851.2604 3051.1274 Red. masses -- 1.1019 12.1392 1.0605 Frc consts -- 1.8824 24.5118 5.8168 IR Inten -- 18.1260 561.9879 37.7901 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.00 -0.01 0.01 0.00 -0.03 0.02 -0.06 2 6 -0.01 -0.01 -0.00 -0.02 -0.04 -0.01 -0.00 -0.00 0.00 3 6 0.02 -0.00 0.00 0.04 0.00 0.01 0.00 0.00 0.00 4 6 -0.02 -0.00 -0.00 -0.15 -0.07 -0.03 -0.00 0.00 -0.00 5 6 -0.00 0.00 -0.00 0.78 0.14 0.12 0.00 -0.00 0.00 6 8 0.01 0.00 0.00 -0.49 -0.03 -0.07 -0.00 0.00 -0.00 7 1 0.01 0.01 0.00 0.23 0.11 0.04 -0.00 0.00 -0.00 8 1 -0.01 0.02 0.00 -0.01 0.03 0.00 -0.01 -0.01 -0.00 9 6 0.02 0.01 0.00 0.01 0.04 0.00 0.00 -0.00 -0.00 10 8 -0.00 -0.00 -0.00 -0.02 -0.04 -0.01 -0.00 -0.00 -0.00 11 1 -0.03 0.00 -0.01 -0.04 0.05 -0.00 -0.01 0.01 0.00 12 7 0.01 0.03 -0.06 0.01 0.00 -0.00 0.00 -0.00 0.00 13 1 0.05 0.08 0.69 -0.01 0.00 0.01 -0.00 0.01 -0.00 14 1 -0.04 -0.64 0.30 -0.02 -0.00 0.01 -0.01 -0.01 -0.01 15 1 0.05 0.02 -0.02 -0.01 0.01 -0.00 0.14 -0.60 0.06 16 1 0.06 -0.00 -0.03 0.04 -0.01 -0.01 0.23 0.38 0.65 37 38 39 A A A Frequencies -- 3092.0894 3173.8894 3217.3465 Red. masses -- 1.1052 1.0897 1.0937 Frc consts -- 6.2259 6.4673 6.6702 IR Inten -- 19.2589 11.5937 7.9458 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.05 -0.07 -0.01 -0.00 0.00 -0.00 4 6 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 6 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 7 1 -0.00 0.00 -0.00 0.06 -0.12 -0.00 -0.02 0.04 -0.00 8 1 -0.01 -0.01 -0.00 0.54 0.81 0.13 -0.00 -0.00 -0.00 9 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.09 -0.00 10 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 11 1 0.01 -0.01 0.00 -0.00 0.01 0.00 -0.31 0.94 0.01 12 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 13 1 0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 1 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 1 -0.19 0.76 -0.10 0.00 0.00 0.00 -0.01 0.02 -0.00 16 1 0.18 0.28 0.51 0.01 0.01 0.01 -0.00 0.00 -0.00 40 41 42 A A A Frequencies -- 3236.8783 3464.7177 3550.6191 Red. masses -- 1.0939 1.0494 1.0928 Frc consts -- 6.7524 7.4218 8.1174 IR Inten -- 1.2169 0.5316 0.1773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.04 -0.08 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 1 -0.46 0.87 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 1 0.07 0.10 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 10 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 0.02 -0.05 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 12 7 0.00 0.00 -0.00 0.02 -0.03 0.05 -0.01 -0.07 -0.04 13 1 -0.00 0.00 -0.00 -0.06 0.69 -0.04 -0.09 0.71 -0.07 14 1 -0.00 -0.00 -0.00 -0.19 -0.32 -0.61 0.21 0.28 0.60 15 1 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.02 -0.00 16 1 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 7 and mass 14.00307 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 125.04768 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.544750 1850.947701 2122.129818 X 0.999982 -0.005522 -0.002516 Y 0.005513 0.999979 -0.003424 Z 0.002534 0.003410 0.999991 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22009 0.04679 0.04081 Rotational constants (GHZ): 4.58586 0.97504 0.85044 Zero-point vibrational energy 331911.5 (Joules/Mol) 79.32875 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.58 136.82 269.20 347.53 480.83 (Kelvin) 524.09 569.34 658.72 719.56 827.99 904.78 1053.85 1088.79 1113.02 1212.83 1270.14 1297.02 1310.63 1380.89 1442.23 1580.84 1606.49 1677.68 1701.57 1771.80 1846.82 1973.16 2010.13 2030.44 2118.51 2174.12 2299.73 2448.01 2449.96 2663.55 4389.89 4448.83 4566.52 4629.04 4657.15 4984.96 5108.55 Zero-point correction= 0.126418 (Hartree/Particle) Thermal correction to Energy= 0.134459 Thermal correction to Enthalpy= 0.135403 Thermal correction to Gibbs Free Energy= 0.093268 Sum of electronic and zero-point Energies= -437.897844 Sum of electronic and thermal Energies= -437.889804 Sum of electronic and thermal Enthalpies= -437.888859 Sum of electronic and thermal Free Energies= -437.930995 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 84.374 29.837 88.682 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.384 Rotational 0.889 2.981 28.826 Vibrational 82.597 23.875 19.471 Vibration 1 0.597 1.971 4.298 Vibration 2 0.603 1.953 3.552 Vibration 3 0.632 1.858 2.256 Vibration 4 0.658 1.777 1.791 Vibration 5 0.716 1.607 1.240 Vibration 6 0.738 1.546 1.104 Vibration 7 0.762 1.479 0.979 Vibration 8 0.816 1.344 0.772 Vibration 9 0.856 1.250 0.658 Vibration 10 0.932 1.084 0.494 Q Log10(Q) Ln(Q) Total Bot 0.125865D-42 -42.900094 -98.781117 Total V=0 0.177129D+16 15.248290 35.110484 Vib (Bot) 0.514533D-56 -56.288587 -129.609261 Vib (Bot) 1 0.317305D+01 0.501477 1.154694 Vib (Bot) 2 0.216019D+01 0.334492 0.770196 Vib (Bot) 3 0.107079D+01 0.029705 0.068398 Vib (Bot) 4 0.811213D+00 -0.090865 -0.209224 Vib (Bot) 5 0.557654D+00 -0.253635 -0.584017 Vib (Bot) 6 0.501755D+00 -0.299508 -0.689643 Vib (Bot) 7 0.451828D+00 -0.345027 -0.794454 Vib (Bot) 8 0.372172D+00 -0.429257 -0.988400 Vib (Bot) 9 0.328595D+00 -0.483339 -1.112928 Vib (Bot) 10 0.265987D+00 -0.575140 -1.324310 Vib (V=0) 0.724097D+02 1.859796 4.282340 Vib (V=0) 1 0.371220D+01 0.569632 1.311626 Vib (V=0) 2 0.271730D+01 0.434138 0.999639 Vib (V=0) 3 0.168178D+01 0.225768 0.519850 Vib (V=0) 4 0.145293D+01 0.162243 0.373579 Vib (V=0) 5 0.124898D+01 0.096557 0.222331 Vib (V=0) 6 0.120835D+01 0.082192 0.189255 Vib (V=0) 7 0.117391D+01 0.069633 0.160336 Vib (V=0) 8 0.112331D+01 0.050499 0.116277 Vib (V=0) 9 0.109831D+01 0.040725 0.093773 Vib (V=0) 10 0.106635D+01 0.027899 0.064239 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.549626D+08 7.740067 17.822164 Rotational 0.445067D+06 5.648426 13.005981 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026648 -0.000029147 -0.000005135 2 6 -0.000015859 0.000007517 -0.000009227 3 6 0.000004179 -0.000015096 0.000010771 4 6 -0.000012083 0.000013838 -0.000013084 5 6 0.000013126 -0.000014722 0.000035241 6 8 -0.000018755 0.000007712 -0.000057731 7 1 0.000001322 -0.000004871 -0.000002093 8 1 -0.000000195 0.000012749 -0.000003523 9 6 0.000016592 0.000007068 0.000069417 10 8 -0.000003177 -0.000008145 -0.000042054 11 1 0.000001552 0.000003354 0.000006379 12 7 -0.000009945 -0.000028489 0.000014552 13 1 -0.000010114 0.000011544 0.000002641 14 1 0.000016515 0.000027267 -0.000009746 15 1 -0.000009711 0.000009499 0.000001274 16 1 -0.000000094 -0.000000078 0.000002319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069417 RMS 0.000019440 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000089406 RMS 0.000024429 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 --- 0.00209 0.00321 0.01276 0.01785 0.02545 Eigenvalues --- 0.03077 0.03279 0.03493 0.04357 0.04843 Eigenvalues --- 0.05321 0.05454 0.09486 0.10889 0.11830 Eigenvalues --- 0.12609 0.13003 0.15019 0.16167 0.18358 Eigenvalues --- 0.18967 0.21282 0.21694 0.25051 0.25444 Eigenvalues --- 0.29106 0.32875 0.33227 0.34615 0.35549 Eigenvalues --- 0.35825 0.36616 0.36948 0.38524 0.42506 Eigenvalues --- 0.43925 0.44184 0.51145 0.55832 0.84866 Eigenvalues --- 1.87823 10.10332 Angle between quadratic step and forces= 80.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035131 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86602 -0.00001 0.00000 -0.00002 -0.00002 2.86600 R2 2.77483 -0.00001 0.00000 -0.00003 -0.00003 2.77480 R3 2.07182 0.00001 0.00000 0.00004 0.00004 2.07186 R4 2.07346 -0.00000 0.00000 -0.00000 -0.00000 2.07346 R5 2.71988 -0.00002 0.00000 -0.00001 -0.00001 2.71988 R6 2.56077 0.00001 0.00000 0.00001 0.00001 2.56079 R7 2.56561 -0.00004 0.00000 -0.00001 -0.00001 2.56560 R8 2.05770 0.00000 0.00000 0.00001 0.00001 2.05770 R9 2.74450 -0.00001 0.00000 -0.00002 -0.00002 2.74448 R10 2.04846 0.00000 0.00000 0.00000 0.00000 2.04846 R11 2.28087 -0.00006 0.00000 -0.00007 -0.00007 2.28081 R12 2.54765 -0.00004 0.00000 -0.00018 -0.00018 2.54748 R13 2.05229 -0.00000 0.00000 0.00000 0.00000 2.05229 R14 1.92559 -0.00001 0.00000 -0.00002 -0.00002 1.92557 R15 1.92618 -0.00003 0.00000 -0.00007 -0.00007 1.92611 A1 2.02790 -0.00001 0.00000 -0.00007 -0.00007 2.02783 A2 1.90430 -0.00000 0.00000 -0.00001 -0.00001 1.90428 A3 1.91519 0.00000 0.00000 -0.00000 -0.00000 1.91519 A4 1.88258 0.00001 0.00000 0.00012 0.00012 1.88270 A5 1.87149 0.00000 0.00000 0.00000 0.00000 1.87150 A6 1.85449 -0.00000 0.00000 -0.00003 -0.00003 1.85446 A7 2.12810 0.00001 0.00000 -0.00007 -0.00007 2.12803 A8 2.12697 0.00004 0.00000 0.00010 0.00010 2.12707 A9 2.02792 -0.00006 0.00000 -0.00004 -0.00004 2.02788 A10 2.11775 -0.00009 0.00000 -0.00000 -0.00000 2.11774 A11 2.07652 0.00004 0.00000 -0.00002 -0.00002 2.07650 A12 2.08890 0.00005 0.00000 0.00002 0.00002 2.08892 A13 2.12021 -0.00007 0.00000 -0.00000 -0.00000 2.12021 A14 2.14063 0.00003 0.00000 -0.00002 -0.00002 2.14061 A15 2.02234 0.00004 0.00000 0.00002 0.00002 2.02236 A16 2.16551 0.00000 0.00000 0.00005 0.00005 2.16556 A17 2.17080 0.00001 0.00000 -0.00003 -0.00003 2.17077 A18 1.94687 -0.00001 0.00000 -0.00002 -0.00002 1.94685 A19 1.92498 -0.00002 0.00000 -0.00014 -0.00014 1.92484 A20 1.91345 -0.00000 0.00000 -0.00001 -0.00001 1.91345 A21 1.85144 0.00001 0.00000 0.00001 0.00001 1.85145 A22 4.05361 -0.00005 0.00000 -0.00012 -0.00012 4.05349 A23 3.14015 0.00001 0.00000 0.00023 0.00023 3.14039 D1 1.16894 -0.00000 0.00000 0.00026 0.00026 1.16920 D2 -1.95027 -0.00000 0.00000 0.00053 0.00053 -1.94974 D3 -2.98227 0.00000 0.00000 0.00036 0.00036 -2.98192 D4 0.18170 0.00001 0.00000 0.00063 0.00063 0.18233 D5 -0.95702 -0.00000 0.00000 0.00031 0.00031 -0.95671 D6 2.20695 0.00000 0.00000 0.00058 0.00058 2.20754 D7 -1.10373 0.00000 0.00000 -0.00035 -0.00035 -1.10408 D8 0.92873 -0.00000 0.00000 -0.00043 -0.00043 0.92830 D9 3.03608 0.00000 0.00000 -0.00038 -0.00038 3.03570 D10 -1.21465 -0.00000 0.00000 -0.00046 -0.00046 -1.21510 D11 1.04519 -0.00000 0.00000 -0.00041 -0.00041 1.04478 D12 3.07765 -0.00001 0.00000 -0.00048 -0.00048 3.07717 D13 -3.11991 0.00000 0.00000 0.00032 0.00032 -3.11959 D14 0.02817 0.00001 0.00000 0.00058 0.00058 0.02875 D15 0.00049 -0.00000 0.00000 0.00007 0.00007 0.00056 D16 -3.13460 0.00000 0.00000 0.00032 0.00032 -3.13428 D17 3.11518 -0.00001 0.00000 -0.00040 -0.00040 3.11478 D18 -0.02886 -0.00000 0.00000 -0.00039 -0.00039 -0.02925 D19 -0.00524 -0.00001 0.00000 -0.00014 -0.00014 -0.00538 D20 3.13391 -0.00000 0.00000 -0.00013 -0.00013 3.13378 D21 0.00612 0.00000 0.00000 0.00004 0.00004 0.00616 D22 -3.13290 -0.00000 0.00000 -0.00005 -0.00005 -3.13294 D23 3.14117 -0.00000 0.00000 -0.00022 -0.00022 3.14095 D24 0.00215 -0.00001 0.00000 -0.00031 -0.00031 0.00185 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001329 0.001800 YES RMS Displacement 0.000351 0.001200 YES Predicted change in Energy=-2.859706D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5166 -DE/DX = 0.0 ! ! R2 R(1,12) 1.4684 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0964 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0972 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4393 -DE/DX = 0.0 ! ! R6 R(2,9) 1.3551 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3577 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0889 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4523 -DE/DX = 0.0 ! ! R10 R(4,7) 1.084 -DE/DX = 0.0 ! ! R11 R(5,6) 1.207 -DE/DX = -0.0001 ! ! R12 R(9,10) 1.3482 -DE/DX = 0.0 ! ! R13 R(9,11) 1.086 -DE/DX = 0.0 ! ! R14 R(12,13) 1.019 -DE/DX = 0.0 ! ! R15 R(12,14) 1.0193 -DE/DX = 0.0 ! ! A1 A(2,1,12) 116.1902 -DE/DX = 0.0 ! ! A2 A(2,1,15) 109.1082 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.7322 -DE/DX = 0.0 ! ! A4 A(12,1,15) 107.8637 -DE/DX = 0.0 ! ! A5 A(12,1,16) 107.2288 -DE/DX = 0.0 ! ! A6 A(15,1,16) 106.2546 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.9309 -DE/DX = 0.0 ! ! A8 A(1,2,9) 121.8665 -DE/DX = 0.0 ! ! A9 A(3,2,9) 116.191 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 121.3379 -DE/DX = -0.0001 ! ! A11 A(2,3,8) 118.9759 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.6851 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.4793 -DE/DX = -0.0001 ! ! A14 A(3,4,7) 122.649 -DE/DX = 0.0 ! ! A15 A(5,4,7) 115.8715 -DE/DX = 0.0 ! ! A16 A(2,9,10) 124.0747 -DE/DX = 0.0 ! ! A17 A(2,9,11) 124.3777 -DE/DX = 0.0 ! ! A18 A(10,9,11) 111.5475 -DE/DX = 0.0 ! ! A19 A(1,12,13) 110.2931 -DE/DX = 0.0 ! ! A20 A(1,12,14) 109.6328 -DE/DX = 0.0 ! ! A21 A(13,12,14) 106.0796 -DE/DX = 0.0 ! ! A22 L(4,5,6,9,-1) 232.2549 -DE/DX = 0.0 ! ! A23 L(4,5,6,9,-2) 179.9176 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 66.9753 -DE/DX = 0.0 ! ! D2 D(12,1,2,9) -111.7422 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -170.8718 -DE/DX = 0.0 ! ! D4 D(15,1,2,9) 10.4108 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) -54.8335 -DE/DX = 0.0 ! ! D6 D(16,1,2,9) 126.449 -DE/DX = 0.0 ! ! D7 D(2,1,12,13) -63.239 -DE/DX = 0.0 ! ! D8 D(2,1,12,14) 53.2124 -DE/DX = 0.0 ! ! D9 D(15,1,12,13) 173.9545 -DE/DX = 0.0 ! ! D10 D(15,1,12,14) -69.5942 -DE/DX = 0.0 ! ! D11 D(16,1,12,13) 59.885 -DE/DX = 0.0 ! ! D12 D(16,1,12,14) 176.3364 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -178.7579 -DE/DX = 0.0 ! ! D14 D(1,2,3,8) 1.6143 -DE/DX = 0.0 ! ! D15 D(9,2,3,4) 0.0282 -DE/DX = 0.0 ! ! D16 D(9,2,3,8) -179.5995 -DE/DX = 0.0 ! ! D17 D(1,2,9,10) 178.4867 -DE/DX = 0.0 ! ! D18 D(1,2,9,11) -1.6534 -DE/DX = 0.0 ! ! D19 D(3,2,9,10) -0.3003 -DE/DX = 0.0 ! ! D20 D(3,2,9,11) 179.5595 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) 0.3505 -DE/DX = 0.0 ! ! D22 D(2,3,4,7) -179.5019 -DE/DX = 0.0 ! ! D23 D(8,3,4,5) 179.9757 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) 0.1233 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.141211D+01 0.358924D+01 0.119724D+02 x 0.476849D+00 0.121203D+01 0.404290D+01 y -0.883820D-01 -0.224645D+00 -0.749334D+00 z -0.132622D+01 -0.337092D+01 -0.112442D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.727107D+02 0.107746D+02 0.119884D+02 aniso 0.557458D+02 0.826067D+01 0.919124D+01 xx 0.736589D+02 0.109151D+02 0.121447D+02 yx 0.498419D+00 0.738580D-01 0.821781D-01 yy 0.403880D+02 0.598488D+01 0.665908D+01 zx 0.103554D+01 0.153451D+00 0.170737D+00 zy 0.441940D+01 0.654887D+00 0.728660D+00 zz 0.104085D+03 0.154239D+02 0.171614D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.03630734 0.06145065 0.09101279 6 1.14422009 0.16091849 -2.55033676 6 3.82831209 0.11087768 -2.98727908 6 4.79690724 0.24846504 -5.35904199 6 3.17219550 0.46644580 -7.56019254 8 3.79823655 0.61613247 -9.74835506 1 6.80992427 0.19930656 -5.73525646 1 5.09769233 -0.05231089 -1.37602033 6 -0.33628163 0.35060170 -4.63112606 8 0.55944711 0.50097662 -7.01137836 1 -2.38770956 0.39647184 -4.59345703 7 0.52153256 2.26482838 1.70636452 1 2.41006299 2.45014581 2.03350747 1 -0.02145289 3.87037580 0.79118213 1 -2.01599273 -0.18847587 -0.04332734 1 0.75961317 -1.60455447 1.09126365 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.141211D+01 0.358924D+01 0.119724D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.141211D+01 0.358924D+01 0.119724D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.727107D+02 0.107746D+02 0.119884D+02 aniso 0.557458D+02 0.826067D+01 0.919124D+01 xx 0.778255D+02 0.115325D+02 0.128317D+02 yx -0.892409D+00 -0.132241D+00 -0.147138D+00 yy 0.400988D+02 0.594203D+01 0.661140D+01 zx -0.105904D+02 -0.156933D+01 -0.174612D+01 zy 0.123074D+00 0.182377D-01 0.202922D-01 zz 0.100208D+03 0.148493D+02 0.165221D+02 ---------------------------------------------------------------------- 1\1\GINC-COMPUTE-2-49\Freq\RB3LYP\6-31G(d)\C6H7N1O2\AVANAARTSEN\14-Apr -2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq\\C6H7O2N\\0,1\C,0.0339923393,-0.0352575665,-0.0367092877\C,0.1 132289917,0.0060850188,1.4772895088\C,1.3722758275,0.0624642279,2.1724 22414\C,1.4300779709,0.073943256,3.5288063584\C,0.2262827611,0.0223581 661,4.3396490132\O,0.1462112722,0.0193908484,5.5439732943\H,2.36573618 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79,-0.00010749,-0.00452681,-0.00791945,0.00413628,-0.05740495,-0.07859 624,0.09929529\\-0.00002665,0.00002915,0.00000513,0.00001586,-0.000007 52,0.00000923,-0.00000418,0.00001510,-0.00001077,0.00001208,-0.0000138 4,0.00001308,-0.00001313,0.00001472,-0.00003524,0.00001876,-0.00000771 ,0.00005773,-0.00000132,0.00000487,0.00000209,0.00000020,-0.00001275,0 .00000352,-0.00001659,-0.00000707,-0.00006942,0.00000318,0.00000814,0. 00004205,-0.00000155,-0.00000335,-0.00000638,0.00000995,0.00002849,-0. 00001455,0.00001011,-0.00001154,-0.00000264,-0.00001651,-0.00002727,0. 00000975,0.00000971,-0.00000950,-0.00000127,0.00000009,0.00000008,-0.0 0000232\\\@ THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 0 hours 12 minutes 11.3 seconds. Elapsed time: 0 days 0 hours 12 minutes 10.7 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Apr 14 19:37:49 2019.