Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/384984/Gau-123844.inp" -scrdir="/scratch/webmo-1704971/384984/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 123846. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 12-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------ C7H5O3N 2-nitrobenzaldehyde isomer 2 ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 N 6 B6 1 A5 2 D4 0 O 7 B7 6 A6 1 D5 0 O 7 B8 6 A7 1 D6 0 C 5 B9 6 A8 1 D7 0 O 10 B10 5 A9 6 D8 0 H 10 B11 5 A10 6 D9 0 H 4 B12 5 A11 6 D10 0 H 3 B13 4 A12 5 D11 0 H 2 B14 1 A13 6 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.38829 B2 1.39185 B3 1.38769 B4 1.39646 B5 1.38731 B6 1.47593 B7 1.22647 B8 1.22344 B9 1.49991 B10 1.20758 B11 1.09898 B12 1.08251 B13 1.08301 B14 1.08274 B15 1.08074 A1 119.96408 A2 120.08999 A3 121.24271 A4 119.18722 A5 116.76458 A6 117.50383 A7 117.5519 A8 125.227 A9 121.80298 A10 117.07436 A11 117.60038 A12 119.83432 A13 119.63472 A14 121.56736 D1 -0.40379 D2 0.83178 D3 -0.60909 D4 -176.45947 D5 149.36922 D6 -29.7034 D7 174.63821 D8 164.47404 D9 -18.03903 D10 179.27524 D11 -179.62153 D12 179.11969 D13 -179.64649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 estimate D2E/DX2 ! ! R2 R(1,6) 1.3873 estimate D2E/DX2 ! ! R3 R(1,16) 1.0807 estimate D2E/DX2 ! ! R4 R(2,3) 1.3919 estimate D2E/DX2 ! ! R5 R(2,15) 1.0827 estimate D2E/DX2 ! ! R6 R(3,4) 1.3877 estimate D2E/DX2 ! ! R7 R(3,14) 1.083 estimate D2E/DX2 ! ! R8 R(4,5) 1.3965 estimate D2E/DX2 ! ! R9 R(4,13) 1.0825 estimate D2E/DX2 ! ! R10 R(5,6) 1.4003 estimate D2E/DX2 ! ! R11 R(5,10) 1.4999 estimate D2E/DX2 ! ! R12 R(6,7) 1.4759 estimate D2E/DX2 ! ! R13 R(7,8) 1.2265 estimate D2E/DX2 ! ! R14 R(7,9) 1.2234 estimate D2E/DX2 ! ! R15 R(10,11) 1.2076 estimate D2E/DX2 ! ! R16 R(10,12) 1.099 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.1872 estimate D2E/DX2 ! ! A2 A(2,1,16) 121.5674 estimate D2E/DX2 ! ! A3 A(6,1,16) 119.2385 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.9641 estimate D2E/DX2 ! ! A5 A(1,2,15) 119.6347 estimate D2E/DX2 ! ! A6 A(3,2,15) 120.4006 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.09 estimate D2E/DX2 ! ! A8 A(2,3,14) 120.0741 estimate D2E/DX2 ! ! A9 A(4,3,14) 119.8343 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.2427 estimate D2E/DX2 ! ! A11 A(3,4,13) 121.155 estimate D2E/DX2 ! ! A12 A(5,4,13) 117.6004 estimate D2E/DX2 ! ! A13 A(4,5,6) 117.3458 estimate D2E/DX2 ! ! A14 A(4,5,10) 117.2802 estimate D2E/DX2 ! ! A15 A(6,5,10) 125.227 estimate D2E/DX2 ! ! A16 A(1,6,5) 122.1575 estimate D2E/DX2 ! ! A17 A(1,6,7) 116.7646 estimate D2E/DX2 ! ! A18 A(5,6,7) 121.0372 estimate D2E/DX2 ! ! A19 A(6,7,8) 117.5038 estimate D2E/DX2 ! ! A20 A(6,7,9) 117.5519 estimate D2E/DX2 ! ! A21 A(8,7,9) 124.9371 estimate D2E/DX2 ! ! A22 A(5,10,11) 121.803 estimate D2E/DX2 ! ! A23 A(5,10,12) 117.0744 estimate D2E/DX2 ! ! A24 A(11,10,12) 121.074 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.6091 estimate D2E/DX2 ! ! D2 D(6,1,2,15) 179.1197 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -179.6465 estimate D2E/DX2 ! ! D4 D(16,1,2,15) 0.0823 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 1.2423 estimate D2E/DX2 ! ! D6 D(2,1,6,7) -176.4595 estimate D2E/DX2 ! ! D7 D(16,1,6,5) -179.6976 estimate D2E/DX2 ! ! D8 D(16,1,6,7) 2.6006 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.4038 estimate D2E/DX2 ! ! D10 D(1,2,3,14) -179.9494 estimate D2E/DX2 ! ! D11 D(15,2,3,4) 179.8695 estimate D2E/DX2 ! ! D12 D(15,2,3,14) 0.3239 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.8318 estimate D2E/DX2 ! ! D14 D(2,3,4,13) -178.6532 estimate D2E/DX2 ! ! D15 D(14,3,4,5) -179.6215 estimate D2E/DX2 ! ! D16 D(14,3,4,13) 0.8935 estimate D2E/DX2 ! ! D17 D(3,4,5,6) -0.2274 estimate D2E/DX2 ! ! D18 D(3,4,5,10) -176.0529 estimate D2E/DX2 ! ! D19 D(13,4,5,6) 179.2752 estimate D2E/DX2 ! ! D20 D(13,4,5,10) 3.4498 estimate D2E/DX2 ! ! D21 D(4,5,6,1) -0.8191 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 176.786 estimate D2E/DX2 ! ! D23 D(10,5,6,1) 174.6382 estimate D2E/DX2 ! ! D24 D(10,5,6,7) -7.7567 estimate D2E/DX2 ! ! D25 D(4,5,10,11) -20.066 estimate D2E/DX2 ! ! D26 D(4,5,10,12) 157.4209 estimate D2E/DX2 ! ! D27 D(6,5,10,11) 164.474 estimate D2E/DX2 ! ! D28 D(6,5,10,12) -18.039 estimate D2E/DX2 ! ! D29 D(1,6,7,8) 149.3692 estimate D2E/DX2 ! ! D30 D(1,6,7,9) -29.7034 estimate D2E/DX2 ! ! D31 D(5,6,7,8) -28.3601 estimate D2E/DX2 ! ! D32 D(5,6,7,9) 152.5673 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= 82 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 1.388291 3 6 0 1.205814 0.000000 2.083461 4 6 0 2.408226 -0.008462 1.390778 5 6 0 2.439938 0.000236 -0.005296 6 6 0 1.211094 0.012875 -0.676542 7 7 0 1.149071 0.093601 -2.148958 8 8 0 2.071142 0.661844 -2.724392 9 8 0 0.173653 -0.395842 -2.701959 10 6 0 3.784067 -0.101749 -0.663063 11 8 0 4.803238 0.165414 -0.073014 12 1 0 3.807945 -0.472266 -1.697427 13 1 0 3.355732 -0.030378 1.913834 14 1 0 1.207894 -0.000828 3.166473 15 1 0 -0.941101 0.004455 1.923672 16 1 0 -0.920802 0.005681 -0.565769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388291 0.000000 3 C 2.407238 1.391851 0.000000 4 C 2.780986 2.408242 1.387687 0.000000 5 C 2.439944 2.809872 2.426101 1.396461 0.000000 6 C 1.387308 2.393836 2.760038 2.389014 1.400281 7 N 2.438677 3.720384 4.233834 3.758406 2.504065 8 O 3.485682 4.652079 4.929735 4.183009 2.822627 9 O 2.736317 4.113028 4.911445 4.679089 3.544703 10 C 3.843067 4.305528 3.768439 2.473844 1.499913 11 O 4.806640 5.023333 4.197524 2.812295 2.370033 12 H 4.195800 4.923935 4.614026 3.422183 2.226658 13 H 3.863240 3.396772 2.156814 1.082514 2.126659 14 H 3.389036 2.149637 1.083015 2.143350 3.402654 15 H 2.141542 1.082738 2.152858 3.391479 3.892603 16 H 1.080742 2.160153 3.397197 3.861438 3.407159 6 7 8 9 10 6 C 0.000000 7 N 1.475931 0.000000 8 O 2.313987 1.226475 0.000000 9 O 2.312067 1.223440 2.172480 0.000000 10 C 2.575559 3.031377 2.786801 4.156763 0.000000 11 O 3.645684 4.203289 3.839349 5.353450 1.207579 12 H 2.832172 2.755666 2.314594 3.771340 1.098981 13 H 3.363241 4.625041 4.862354 5.618251 2.613229 14 H 3.843040 5.316595 5.990545 5.971950 4.616514 15 H 3.375370 4.578545 5.577658 4.774869 5.387920 16 H 2.134785 2.607411 3.747257 2.433590 4.707101 11 12 13 14 15 11 O 0.000000 12 H 2.008971 0.000000 13 H 2.466003 3.666192 0.000000 14 H 4.842356 5.535345 2.486601 0.000000 15 H 6.083592 5.991081 4.296986 2.482491 0.000000 16 H 5.747431 4.885707 4.943529 4.296629 2.489524 16 16 H 0.000000 Stoichiometry C7H5NO3 Framework group C1[X(C7H5NO3)] 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 -0.088101 -1.807713 0.049406 2 6 0 1.243589 -2.198427 0.085423 3 6 0 2.250879 -1.238531 0.050569 4 6 0 1.926045 0.108277 -0.028592 5 6 0 0.595735 0.532001 -0.057516 6 6 0 -0.395267 -0.456073 -0.008408 7 7 0 -1.826175 -0.097133 0.036734 8 8 0 -2.124914 0.976513 0.548866 9 8 0 -2.625914 -0.900428 -0.423636 10 6 0 0.345578 2.000171 -0.235389 11 8 0 1.195991 2.823988 0.002033 12 1 0 -0.635234 2.295857 -0.633306 13 1 0 2.695580 0.867991 -0.078469 14 1 0 3.290334 -1.541376 0.077748 15 1 0 1.491365 -3.250746 0.145040 16 1 0 -0.890864 -2.530617 0.080790 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4070277 1.2179774 0.6683853 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.6218858223 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= 327 RedAO= T EigKep= 1.44D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -550.236052214 A.U. after 16 cycles NFock= 16 Conv=0.44D-08 -V/T= 2.0036 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.18207 -19.18168 -19.14323 -14.57578 -10.28335 Alpha occ. eigenvalues -- -10.26829 -10.23258 -10.22472 -10.22238 -10.22027 Alpha occ. eigenvalues -- -10.21858 -1.25757 -1.08484 -1.07419 -0.92071 Alpha occ. eigenvalues -- -0.83528 -0.80839 -0.73398 -0.68397 -0.63259 Alpha occ. eigenvalues -- -0.61701 -0.57777 -0.56420 -0.54310 -0.53372 Alpha occ. eigenvalues -- -0.51082 -0.48763 -0.47656 -0.46293 -0.43713 Alpha occ. eigenvalues -- -0.41857 -0.40143 -0.40094 -0.34248 -0.33809 Alpha occ. eigenvalues -- -0.33082 -0.30280 -0.30209 -0.28386 Alpha virt. eigenvalues -- -0.12003 -0.08868 -0.04127 -0.01071 -0.00875 Alpha virt. eigenvalues -- 0.01206 0.01469 0.03330 0.03834 0.04140 Alpha virt. eigenvalues -- 0.04571 0.06470 0.07124 0.07262 0.08019 Alpha virt. eigenvalues -- 0.09745 0.09995 0.10702 0.11739 0.12067 Alpha virt. eigenvalues -- 0.12401 0.12976 0.13442 0.13827 0.15279 Alpha virt. eigenvalues -- 0.15703 0.16906 0.17105 0.17391 0.17794 Alpha virt. eigenvalues -- 0.18225 0.18727 0.19609 0.20004 0.20509 Alpha virt. eigenvalues -- 0.20869 0.21423 0.21701 0.22168 0.24022 Alpha virt. eigenvalues -- 0.24180 0.24988 0.25179 0.26209 0.26355 Alpha virt. eigenvalues -- 0.27285 0.28205 0.28616 0.28802 0.29439 Alpha virt. eigenvalues -- 0.30000 0.30904 0.31665 0.32646 0.33695 Alpha virt. eigenvalues -- 0.34668 0.35566 0.37141 0.38466 0.39705 Alpha virt. eigenvalues -- 0.42258 0.42951 0.45323 0.45997 0.47515 Alpha virt. eigenvalues -- 0.47950 0.48987 0.49814 0.50364 0.51078 Alpha virt. eigenvalues -- 0.52525 0.53829 0.55300 0.56431 0.57863 Alpha virt. eigenvalues -- 0.58687 0.59753 0.60505 0.60818 0.61559 Alpha virt. eigenvalues -- 0.61806 0.62954 0.64913 0.66890 0.67322 Alpha virt. eigenvalues -- 0.68219 0.69360 0.69867 0.72344 0.73400 Alpha virt. eigenvalues -- 0.74863 0.76267 0.77095 0.77402 0.78518 Alpha virt. eigenvalues -- 0.79108 0.79557 0.81183 0.84006 0.84765 Alpha virt. eigenvalues -- 0.85018 0.87455 0.89506 0.90504 0.94013 Alpha virt. eigenvalues -- 0.95940 0.98239 0.98701 0.99586 1.02477 Alpha virt. eigenvalues -- 1.03948 1.05621 1.07599 1.08431 1.09156 Alpha virt. eigenvalues -- 1.11789 1.12077 1.13125 1.13871 1.15940 Alpha virt. eigenvalues -- 1.16435 1.16867 1.19552 1.20312 1.21588 Alpha virt. eigenvalues -- 1.23024 1.24633 1.25648 1.26871 1.28800 Alpha virt. eigenvalues -- 1.29698 1.30813 1.31518 1.34564 1.35246 Alpha virt. eigenvalues -- 1.37672 1.40265 1.44891 1.46098 1.49276 Alpha virt. eigenvalues -- 1.50840 1.51635 1.53354 1.55861 1.58726 Alpha virt. eigenvalues -- 1.59653 1.60183 1.62761 1.63664 1.65032 Alpha virt. eigenvalues -- 1.67062 1.69046 1.71722 1.72742 1.75625 Alpha virt. eigenvalues -- 1.78256 1.80765 1.82045 1.83071 1.88523 Alpha virt. eigenvalues -- 1.91493 1.92834 1.95707 1.99584 2.05910 Alpha virt. eigenvalues -- 2.08471 2.14962 2.15534 2.18089 2.22616 Alpha virt. eigenvalues -- 2.27693 2.33075 2.38423 2.44005 2.48378 Alpha virt. eigenvalues -- 2.52317 2.54294 2.58388 2.59418 2.61325 Alpha virt. eigenvalues -- 2.62370 2.64943 2.65172 2.68851 2.72195 Alpha virt. eigenvalues -- 2.73016 2.76134 2.78409 2.81368 2.82302 Alpha virt. eigenvalues -- 2.85651 2.89060 2.91405 2.91964 3.01039 Alpha virt. eigenvalues -- 3.07285 3.07976 3.09835 3.10562 3.12509 Alpha virt. eigenvalues -- 3.15889 3.20517 3.21930 3.25036 3.26470 Alpha virt. eigenvalues -- 3.28963 3.30626 3.33380 3.34904 3.38048 Alpha virt. eigenvalues -- 3.41264 3.42646 3.44279 3.44415 3.47101 Alpha virt. eigenvalues -- 3.50526 3.52638 3.54579 3.55862 3.57200 Alpha virt. eigenvalues -- 3.58934 3.59455 3.60557 3.63761 3.68064 Alpha virt. eigenvalues -- 3.70190 3.73228 3.75006 3.75373 3.81201 Alpha virt. eigenvalues -- 3.82940 3.85333 3.88828 3.90725 3.93110 Alpha virt. eigenvalues -- 3.95992 4.00621 4.01359 4.09988 4.18946 Alpha virt. eigenvalues -- 4.30260 4.39133 4.53545 4.57626 4.64045 Alpha virt. eigenvalues -- 4.75200 4.81493 4.82889 4.86264 4.99381 Alpha virt. eigenvalues -- 5.01430 5.03762 5.04439 5.05497 5.10282 Alpha virt. eigenvalues -- 5.22469 5.28026 5.40359 5.42172 5.94291 Alpha virt. eigenvalues -- 6.00542 6.29804 6.72895 6.76748 6.78622 Alpha virt. eigenvalues -- 6.79296 6.80929 6.84595 6.91844 6.96935 Alpha virt. eigenvalues -- 7.00761 7.02287 7.13839 7.19211 7.22773 Alpha virt. eigenvalues -- 7.23677 7.25308 23.62567 23.92392 23.97669 Alpha virt. eigenvalues -- 24.03808 24.08410 24.11664 24.19711 35.55212 Alpha virt. eigenvalues -- 49.92231 49.96586 50.00519 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 12.500620 -1.475707 1.273631 -2.989612 0.291366 -4.928008 2 C -1.475707 6.585488 -0.253902 1.525083 -0.792581 0.304991 3 C 1.273631 -0.253902 6.684682 -1.680074 0.374907 -0.970769 4 C -2.989612 1.525083 -1.680074 11.218117 -2.106395 1.225319 5 C 0.291366 -0.792581 0.374907 -2.106395 10.299491 -3.134651 6 C -4.928008 0.304991 -0.970769 1.225319 -3.134651 15.472604 7 N -0.113321 0.008391 0.011657 0.081160 -0.182493 0.246492 8 O 0.174316 -0.014311 -0.005800 -0.030737 -0.089834 -0.149788 9 O -0.029657 0.083789 0.008703 -0.049254 0.113471 -0.176317 10 C 0.761720 -0.083815 0.143420 -0.856190 0.004324 -0.987555 11 O 0.038273 -0.008908 0.097013 -0.153929 -0.073947 -0.015456 12 H 0.012453 -0.003787 0.006211 -0.001601 -0.039483 -0.101457 13 H 0.002026 0.023824 -0.045439 0.404677 -0.042084 -0.005704 14 H 0.023631 -0.076307 0.435932 -0.068499 0.039571 -0.015856 15 H -0.050878 0.413702 -0.066236 0.006485 0.012235 0.025394 16 H 0.563488 -0.043431 0.030626 -0.013448 0.013266 -0.203405 7 8 9 10 11 12 1 C -0.113321 0.174316 -0.029657 0.761720 0.038273 0.012453 2 C 0.008391 -0.014311 0.083789 -0.083815 -0.008908 -0.003787 3 C 0.011657 -0.005800 0.008703 0.143420 0.097013 0.006211 4 C 0.081160 -0.030737 -0.049254 -0.856190 -0.153929 -0.001601 5 C -0.182493 -0.089834 0.113471 0.004324 -0.073947 -0.039483 6 C 0.246492 -0.149788 -0.176317 -0.987555 -0.015456 -0.101457 7 N 6.570644 0.247355 0.287032 -0.170189 -0.001851 0.031464 8 O 0.247355 7.954015 -0.038887 0.132748 0.001459 -0.022489 9 O 0.287032 -0.038887 7.879999 0.046335 -0.000210 0.000190 10 C -0.170189 0.132748 0.046335 5.954156 0.433439 0.465884 11 O -0.001851 0.001459 -0.000210 0.433439 8.106701 -0.058739 12 H 0.031464 -0.022489 0.000190 0.465884 -0.058739 0.587910 13 H 0.000241 0.000033 0.000085 0.002081 0.008576 0.000535 14 H 0.000386 -0.000018 -0.000005 0.002472 0.000094 0.000028 15 H -0.000714 0.000067 0.000118 0.001146 0.000003 -0.000003 16 H -0.001370 0.000094 0.005811 0.001261 0.000012 0.000030 13 14 15 16 1 C 0.002026 0.023631 -0.050878 0.563488 2 C 0.023824 -0.076307 0.413702 -0.043431 3 C -0.045439 0.435932 -0.066236 0.030626 4 C 0.404677 -0.068499 0.006485 -0.013448 5 C -0.042084 0.039571 0.012235 0.013266 6 C -0.005704 -0.015856 0.025394 -0.203405 7 N 0.000241 0.000386 -0.000714 -0.001370 8 O 0.000033 -0.000018 0.000067 0.000094 9 O 0.000085 -0.000005 0.000118 0.005811 10 C 0.002081 0.002472 0.001146 0.001261 11 O 0.008576 0.000094 0.000003 0.000012 12 H 0.000535 0.000028 -0.000003 0.000030 13 H 0.522658 -0.004892 -0.000299 0.000064 14 H -0.004892 0.564036 -0.005105 -0.000295 15 H -0.000299 -0.005105 0.564117 -0.004786 16 H 0.000064 -0.000295 -0.004786 0.514539 Mulliken charges: 1 1 C -0.054341 2 C -0.192519 3 C -0.044562 4 C -0.511101 5 C 1.312837 6 C -0.585836 7 N -0.014882 8 O -0.158222 9 O -0.131203 10 C 0.148762 11 O -0.372529 12 H 0.122854 13 H 0.133619 14 H 0.104828 15 H 0.104751 16 H 0.137543 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083202 2 C -0.087768 3 C 0.060266 4 C -0.377482 5 C 1.312837 6 C -0.585836 7 N -0.014882 8 O -0.158222 9 O -0.131203 10 C 0.271616 11 O -0.372529 Electronic spatial extent (au): = 1596.0768 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9977 Y= -3.8062 Z= -0.4835 Tot= 4.8690 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.0811 YY= -64.7909 ZZ= -63.5493 XY= -6.6623 XZ= -0.1831 YZ= -3.2964 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9406 YY= 0.3495 ZZ= 1.5911 XY= -6.6623 XZ= -0.1831 YZ= -3.2964 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.2022 YYY= -40.1143 ZZZ= 0.0444 XYY= -12.3870 XXY= -8.1943 XXZ= 1.0834 XZZ= -8.4477 YZZ= 7.3623 YYZ= -0.9802 XYZ= 3.1963 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1045.3087 YYYY= -965.7698 ZZZZ= -85.4158 XXXY= -18.0268 XXXZ= -4.0681 YYYX= -56.5853 YYYZ= -6.2761 ZZZX= -0.7511 ZZZY= 2.2150 XXYY= -334.6846 XXZZ= -192.0838 YYZZ= -173.8791 XXYZ= -11.1929 YYXZ= 1.0730 ZZXY= 7.7732 N-N= 5.726218858223D+02 E-N=-2.431561675289D+03 KE= 5.482364593198D+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 0.000030315 0.000000729 0.000017558 2 6 0.000008241 0.000009024 -0.000017154 3 6 -0.000005977 0.000000187 0.000000211 4 6 0.000008065 -0.000009961 -0.000016677 5 6 -0.000011086 0.000011392 0.000041140 6 6 -0.000013341 0.000010663 -0.000034528 7 7 -0.000036873 -0.000089397 0.000005155 8 8 -0.000008680 0.000030702 -0.000009500 9 8 0.000040165 0.000048241 0.000036378 10 6 -0.000007513 0.000006264 -0.000004294 11 8 0.000003196 0.000000290 -0.000001758 12 1 0.000009278 -0.000003029 -0.000000252 13 1 -0.000004703 -0.000004851 -0.000000066 14 1 0.000003238 -0.000001287 -0.000002739 15 1 -0.000001831 -0.000001904 -0.000007906 16 1 -0.000012494 -0.000007065 -0.000005566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089397 RMS 0.000021371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067698 RMS 0.000014039 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00687 0.00689 0.00767 0.00776 0.01691 Eigenvalues --- 0.01744 0.02125 0.02190 0.02213 0.02217 Eigenvalues --- 0.02229 0.02236 0.02250 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.21999 0.22003 Eigenvalues --- 0.22486 0.24454 0.24916 0.24982 0.25000 Eigenvalues --- 0.25000 0.32386 0.33795 0.35040 0.35633 Eigenvalues --- 0.35665 0.35692 0.35905 0.42370 0.42832 Eigenvalues --- 0.46189 0.46762 0.47467 0.47757 0.92571 Eigenvalues --- 0.93875 1.01105 RFO step: Lambda=-4.84777001D-07 EMin= 6.87353840D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00114394 RMS(Int)= 0.00000354 Iteration 2 RMS(Cart)= 0.00000308 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62349 -0.00003 0.00000 -0.00006 -0.00006 2.62343 R2 2.62163 -0.00002 0.00000 -0.00005 -0.00005 2.62158 R3 2.04231 0.00001 0.00000 0.00004 0.00004 2.04234 R4 2.63022 -0.00001 0.00000 -0.00001 -0.00001 2.63020 R5 2.04608 -0.00000 0.00000 -0.00001 -0.00001 2.04607 R6 2.62235 -0.00000 0.00000 -0.00000 -0.00000 2.62234 R7 2.04660 -0.00000 0.00000 -0.00001 -0.00001 2.04659 R8 2.63893 -0.00002 0.00000 -0.00004 -0.00004 2.63889 R9 2.04566 -0.00000 0.00000 -0.00001 -0.00001 2.04564 R10 2.64615 0.00001 0.00000 0.00002 0.00002 2.64617 R11 2.83443 0.00001 0.00000 0.00002 0.00002 2.83445 R12 2.78911 -0.00003 0.00000 -0.00009 -0.00009 2.78901 R13 2.31770 0.00001 0.00000 0.00001 0.00001 2.31771 R14 2.31197 -0.00007 0.00000 -0.00007 -0.00007 2.31189 R15 2.28199 0.00000 0.00000 0.00000 0.00000 2.28199 R16 2.07677 0.00000 0.00000 0.00000 0.00000 2.07678 A1 2.08021 0.00001 0.00000 0.00003 0.00003 2.08024 A2 2.12175 -0.00001 0.00000 -0.00002 -0.00002 2.12173 A3 2.08110 -0.00000 0.00000 -0.00000 -0.00000 2.08110 A4 2.09377 0.00000 0.00000 0.00001 0.00001 2.09378 A5 2.08802 -0.00001 0.00000 -0.00006 -0.00006 2.08796 A6 2.10139 0.00001 0.00000 0.00005 0.00005 2.10144 A7 2.09597 -0.00000 0.00000 -0.00001 -0.00001 2.09595 A8 2.09569 0.00000 0.00000 0.00003 0.00003 2.09571 A9 2.09150 -0.00000 0.00000 -0.00001 -0.00001 2.09149 A10 2.11608 -0.00000 0.00000 -0.00001 -0.00001 2.11608 A11 2.11455 -0.00000 0.00000 -0.00001 -0.00001 2.11454 A12 2.05251 0.00000 0.00000 0.00002 0.00002 2.05253 A13 2.04807 0.00000 0.00000 0.00001 0.00001 2.04808 A14 2.04693 -0.00000 0.00000 -0.00002 -0.00002 2.04690 A15 2.18562 0.00000 0.00000 -0.00000 -0.00000 2.18562 A16 2.13205 -0.00001 0.00000 -0.00003 -0.00003 2.13202 A17 2.03793 -0.00003 0.00000 -0.00012 -0.00012 2.03781 A18 2.11250 0.00004 0.00000 0.00015 0.00015 2.11265 A19 2.05083 0.00001 0.00000 0.00001 0.00000 2.05083 A20 2.05167 -0.00001 0.00000 -0.00009 -0.00010 2.05157 A21 2.18056 -0.00000 0.00000 -0.00005 -0.00006 2.18050 A22 2.12586 -0.00000 0.00000 -0.00001 -0.00001 2.12585 A23 2.04333 0.00001 0.00000 0.00005 0.00005 2.04338 A24 2.11314 -0.00001 0.00000 -0.00006 -0.00006 2.11308 D1 -0.01063 -0.00001 0.00000 -0.00023 -0.00023 -0.01086 D2 3.12623 -0.00000 0.00000 -0.00004 -0.00004 3.12619 D3 -3.13542 -0.00001 0.00000 -0.00023 -0.00023 -3.13565 D4 0.00144 -0.00000 0.00000 -0.00004 -0.00004 0.00139 D5 0.02168 0.00000 0.00000 0.00009 0.00009 0.02178 D6 -3.07980 0.00000 0.00000 0.00014 0.00014 -3.07966 D7 -3.13631 0.00000 0.00000 0.00009 0.00009 -3.13622 D8 0.04539 0.00000 0.00000 0.00014 0.00014 0.04553 D9 -0.00705 0.00000 0.00000 0.00011 0.00011 -0.00694 D10 -3.14071 0.00000 0.00000 0.00016 0.00016 -3.14055 D11 3.13932 -0.00000 0.00000 -0.00008 -0.00008 3.13924 D12 0.00565 -0.00000 0.00000 -0.00003 -0.00003 0.00563 D13 0.01452 0.00000 0.00000 0.00016 0.00016 0.01467 D14 -3.11809 0.00000 0.00000 0.00009 0.00009 -3.11800 D15 -3.13499 0.00000 0.00000 0.00010 0.00010 -3.13488 D16 0.01559 0.00000 0.00000 0.00004 0.00004 0.01563 D17 -0.00397 -0.00001 0.00000 -0.00028 -0.00028 -0.00425 D18 -3.07270 -0.00000 0.00000 -0.00011 -0.00011 -3.07281 D19 3.12894 -0.00000 0.00000 -0.00022 -0.00022 3.12872 D20 0.06021 -0.00000 0.00000 -0.00005 -0.00005 0.06016 D21 -0.01430 0.00000 0.00000 0.00016 0.00016 -0.01414 D22 3.08550 0.00000 0.00000 0.00011 0.00011 3.08561 D23 3.04801 -0.00000 0.00000 -0.00003 -0.00003 3.04798 D24 -0.13538 -0.00000 0.00000 -0.00008 -0.00008 -0.13546 D25 -0.35022 -0.00000 0.00000 -0.00003 -0.00003 -0.35025 D26 2.74751 -0.00001 0.00000 -0.00070 -0.00070 2.74682 D27 2.87061 0.00000 0.00000 0.00016 0.00016 2.87077 D28 -0.31484 -0.00000 0.00000 -0.00050 -0.00050 -0.31534 D29 2.60698 -0.00003 0.00000 -0.00432 -0.00432 2.60266 D30 -0.51842 0.00003 0.00000 0.00368 0.00368 -0.51475 D31 -0.49498 -0.00003 0.00000 -0.00428 -0.00428 -0.49925 D32 2.66280 0.00003 0.00000 0.00372 0.00372 2.66652 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004904 0.001800 NO RMS Displacement 0.001144 0.001200 YES Predicted change in Energy=-2.420403D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000338 -0.000679 -0.000289 2 6 0 0.000131 0.000048 1.387971 3 6 0 1.205831 0.000387 2.083325 4 6 0 2.408339 -0.008333 1.390817 5 6 0 2.440243 -0.000049 -0.005236 6 6 0 1.211489 0.012094 -0.676676 7 7 0 1.149458 0.092214 -2.149076 8 8 0 2.069124 0.664439 -2.724427 9 8 0 0.172198 -0.394120 -2.701484 10 6 0 3.784495 -0.102147 -0.662760 11 8 0 4.803544 0.165295 -0.072622 12 1 0 3.808684 -0.473604 -1.696781 13 1 0 3.355758 -0.030077 1.914026 14 1 0 1.207769 -0.000025 3.166334 15 1 0 -0.941077 0.004627 1.923155 16 1 0 -0.920412 0.004512 -0.566187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388260 0.000000 3 C 2.407210 1.391844 0.000000 4 C 2.780954 2.408224 1.387685 0.000000 5 C 2.439910 2.809835 2.426079 1.396442 0.000000 6 C 1.387282 2.393804 2.760032 2.389015 1.400291 7 N 2.438523 3.720235 4.233773 3.758422 2.504135 8 O 3.484708 4.651233 4.929577 4.183650 2.823699 9 O 2.735103 4.112009 4.911053 4.679326 3.545289 10 C 3.843047 4.305502 3.768422 2.473820 1.499925 11 O 4.806617 5.023287 4.197481 2.812260 2.370036 12 H 4.195861 4.923933 4.613970 3.422091 2.226704 13 H 3.863200 3.396745 2.156798 1.082508 2.126649 14 H 3.389010 2.149643 1.083010 2.143338 3.402623 15 H 2.141477 1.082735 2.152878 3.391480 3.892561 16 H 1.080762 2.160128 3.397181 3.861426 3.407152 6 7 8 9 10 6 C 0.000000 7 N 1.475883 0.000000 8 O 2.313953 1.226482 0.000000 9 O 2.311922 1.223402 2.172419 0.000000 10 C 2.575578 3.031556 2.789377 4.158165 0.000000 11 O 3.645711 4.203492 3.841648 5.354739 1.207580 12 H 2.832303 2.756122 2.318893 3.773563 1.098984 13 H 3.363243 4.625096 4.863438 5.618765 2.613204 14 H 3.843031 5.316530 5.990368 5.971517 4.616481 15 H 3.375309 4.578326 5.576440 4.773434 5.387892 16 H 2.134775 2.607218 3.745775 2.431501 4.707106 11 12 13 14 15 11 O 0.000000 12 H 2.008937 0.000000 13 H 2.465973 3.666031 0.000000 14 H 4.842289 5.535244 2.486571 0.000000 15 H 6.083552 5.991066 4.296985 2.482550 0.000000 16 H 5.747445 4.885814 4.943509 4.296613 2.489428 16 16 H 0.000000 Stoichiometry C7H5NO3 Framework group C1[X(C7H5NO3)] 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 -0.094294 -1.806898 0.048524 2 6 0 1.235980 -2.202195 0.085649 3 6 0 2.246609 -1.245803 0.051414 4 6 0 1.926481 0.102107 -0.028109 5 6 0 0.597677 0.530414 -0.057828 6 6 0 -0.396777 -0.454238 -0.009490 7 7 0 -1.826474 -0.090578 0.034646 8 8 0 -2.122437 0.981933 0.550768 9 8 0 -2.628751 -0.892990 -0.422738 10 6 0 0.352727 1.999450 -0.235897 11 8 0 1.205858 2.820306 0.002039 12 1 0 -0.626555 2.298549 -0.635034 13 1 0 2.698673 0.859137 -0.077600 14 1 0 3.284993 -1.552221 0.079307 15 1 0 1.480014 -3.255373 0.145470 16 1 0 -0.899570 -2.527062 0.079197 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4071423 1.2176407 0.6683539 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.6100475744 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= 327 RedAO= T EigKep= 1.44D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384984/Gau-123846.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000018 0.000026 0.001615 Ang= -0.19 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -550.236048745 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0036 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 -0.000015234 -0.000013072 -0.000008174 2 6 0.000021571 0.000012695 0.000010482 3 6 -0.000011299 -0.000004439 0.000006503 4 6 0.000017316 0.000027958 -0.000009583 5 6 -0.000010611 -0.000022737 0.000040944 6 6 0.000180186 -0.000275428 -0.000025443 7 7 -0.000631541 0.000978182 0.000073202 8 8 0.000266709 -0.000360638 -0.000009463 9 8 0.000233349 -0.000349380 -0.000044515 10 6 -0.000040885 -0.000035173 0.000028655 11 8 -0.000004735 0.000011340 -0.000027089 12 1 -0.000010308 0.000036924 -0.000043304 13 1 -0.000003033 0.000001931 0.000003273 14 1 0.000001869 -0.000005543 0.000000116 15 1 -0.000001735 0.000002181 -0.000002647 16 1 0.000008381 -0.000004802 0.000007045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000978182 RMS 0.000197001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000461258 RMS 0.000111124 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 3.47D-06 DEPred=-2.42D-07 R=-1.43D+01 Trust test=-1.43D+01 RLast= 8.10D-03 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00686 0.00766 0.00775 0.01687 0.01743 Eigenvalues --- 0.02111 0.02186 0.02205 0.02217 0.02223 Eigenvalues --- 0.02232 0.02248 0.10856 0.15929 0.15998 Eigenvalues --- 0.15999 0.16000 0.16005 0.21999 0.22024 Eigenvalues --- 0.22542 0.24377 0.24794 0.24988 0.25000 Eigenvalues --- 0.26687 0.32409 0.33813 0.34833 0.35631 Eigenvalues --- 0.35665 0.35689 0.35881 0.42469 0.42812 Eigenvalues --- 0.46166 0.46585 0.47443 0.47709 0.92488 Eigenvalues --- 0.93034 1.01109 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.81512430D-06. DidBck=T Rises=T En-DIIS coefs: 0.27541 0.72459 Iteration 1 RMS(Cart)= 0.00103028 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62343 0.00002 0.00004 -0.00004 -0.00000 2.62343 R2 2.62158 -0.00001 0.00004 -0.00004 -0.00000 2.62158 R3 2.04234 -0.00001 -0.00003 0.00003 0.00000 2.04235 R4 2.63020 0.00001 0.00001 -0.00001 0.00000 2.63020 R5 2.04607 0.00000 0.00000 -0.00000 -0.00000 2.04607 R6 2.62234 0.00001 0.00000 -0.00000 0.00000 2.62235 R7 2.04659 0.00000 0.00001 -0.00001 -0.00000 2.04659 R8 2.63889 -0.00001 0.00003 -0.00003 -0.00000 2.63889 R9 2.04564 -0.00000 0.00001 -0.00001 -0.00000 2.04564 R10 2.64617 -0.00006 -0.00001 0.00001 -0.00001 2.64616 R11 2.83445 -0.00003 -0.00002 0.00001 -0.00000 2.83444 R12 2.78901 0.00000 0.00007 -0.00007 -0.00001 2.78901 R13 2.31771 0.00004 -0.00001 0.00001 0.00000 2.31772 R14 2.31189 -0.00003 0.00005 -0.00006 -0.00001 2.31189 R15 2.28199 -0.00001 -0.00000 0.00000 -0.00000 2.28199 R16 2.07678 0.00003 -0.00000 0.00001 0.00001 2.07678 A1 2.08024 -0.00003 -0.00002 0.00001 -0.00001 2.08023 A2 2.12173 0.00001 0.00002 -0.00001 0.00000 2.12173 A3 2.08110 0.00001 0.00000 0.00000 0.00000 2.08111 A4 2.09378 0.00001 -0.00001 0.00001 0.00001 2.09378 A5 2.08796 -0.00001 0.00004 -0.00005 -0.00001 2.08796 A6 2.10144 -0.00000 -0.00004 0.00004 0.00000 2.10144 A7 2.09595 -0.00001 0.00001 -0.00001 -0.00000 2.09595 A8 2.09571 0.00000 -0.00002 0.00002 0.00000 2.09572 A9 2.09149 0.00000 0.00001 -0.00001 -0.00000 2.09149 A10 2.11608 -0.00003 0.00000 -0.00001 -0.00001 2.11607 A11 2.11454 0.00001 0.00001 -0.00001 0.00000 2.11454 A12 2.05253 0.00002 -0.00001 0.00002 0.00001 2.05254 A13 2.04808 0.00004 -0.00001 0.00002 0.00001 2.04809 A14 2.04690 0.00010 0.00002 0.00001 0.00003 2.04693 A15 2.18562 -0.00014 0.00000 -0.00003 -0.00003 2.18559 A16 2.13202 0.00001 0.00002 -0.00002 -0.00000 2.13202 A17 2.03781 0.00012 0.00009 -0.00007 0.00002 2.03783 A18 2.11265 -0.00012 -0.00011 0.00009 -0.00002 2.11262 A19 2.05083 -0.00008 -0.00000 0.00004 0.00003 2.05086 A20 2.05157 0.00009 0.00007 -0.00000 0.00007 2.05163 A21 2.18050 0.00002 0.00004 0.00001 0.00005 2.18056 A22 2.12585 0.00003 0.00001 0.00000 0.00001 2.12586 A23 2.04338 -0.00002 -0.00004 0.00004 0.00000 2.04339 A24 2.11308 -0.00001 0.00005 -0.00004 0.00000 2.11308 D1 -0.01086 -0.00000 0.00017 -0.00019 -0.00002 -0.01088 D2 3.12619 -0.00000 0.00003 -0.00004 -0.00001 3.12618 D3 -3.13565 -0.00000 0.00017 -0.00018 -0.00002 -3.13567 D4 0.00139 0.00000 0.00003 -0.00004 -0.00000 0.00139 D5 0.02178 0.00000 -0.00007 0.00008 0.00001 0.02179 D6 -3.07966 0.00001 -0.00010 0.00013 0.00003 -3.07963 D7 -3.13622 -0.00000 -0.00007 0.00007 0.00001 -3.13621 D8 0.04553 0.00001 -0.00010 0.00013 0.00003 0.04555 D9 -0.00694 0.00000 -0.00008 0.00010 0.00002 -0.00692 D10 -3.14055 0.00000 -0.00012 0.00013 0.00001 -3.14053 D11 3.13924 0.00000 0.00006 -0.00005 0.00001 3.13924 D12 0.00563 0.00000 0.00002 -0.00002 -0.00000 0.00563 D13 0.01467 -0.00000 -0.00011 0.00011 -0.00000 0.01467 D14 -3.11800 -0.00000 -0.00007 0.00005 -0.00001 -3.11801 D15 -3.13488 -0.00000 -0.00007 0.00008 0.00000 -3.13488 D16 0.01563 -0.00000 -0.00003 0.00002 -0.00001 0.01563 D17 -0.00425 0.00000 0.00021 -0.00021 -0.00001 -0.00426 D18 -3.07281 -0.00001 0.00008 -0.00013 -0.00005 -3.07286 D19 3.12872 0.00000 0.00016 -0.00016 0.00000 3.12872 D20 0.06016 -0.00000 0.00003 -0.00007 -0.00004 0.06012 D21 -0.01414 -0.00000 -0.00012 0.00012 0.00000 -0.01413 D22 3.08561 -0.00000 -0.00008 0.00006 -0.00002 3.08559 D23 3.04798 0.00002 0.00002 0.00003 0.00005 3.04803 D24 -0.13546 0.00002 0.00006 -0.00003 0.00003 -0.13543 D25 -0.35025 -0.00001 0.00003 -0.00014 -0.00011 -0.35037 D26 2.74682 0.00005 0.00050 -0.00015 0.00035 2.74717 D27 2.87077 -0.00003 -0.00011 -0.00005 -0.00016 2.87061 D28 -0.31534 0.00004 0.00037 -0.00006 0.00030 -0.31504 D29 2.60266 0.00046 0.00313 0.00076 0.00389 2.60655 D30 -0.51475 -0.00043 -0.00266 -0.00103 -0.00370 -0.51844 D31 -0.49925 0.00046 0.00310 0.00081 0.00391 -0.49534 D32 2.66652 -0.00043 -0.00270 -0.00098 -0.00368 2.66285 Item Value Threshold Converged? Maximum Force 0.000461 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.004220 0.001800 NO RMS Displacement 0.001030 0.001200 YES Predicted change in Energy=-3.407765D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000080 -0.000054 -0.000043 2 6 0 0.000039 0.000148 1.388216 3 6 0 1.205817 0.000044 2.083435 4 6 0 2.408246 -0.008570 1.390786 5 6 0 2.439979 0.000258 -0.005265 6 6 0 1.211155 0.012824 -0.676561 7 7 0 1.149001 0.093551 -2.148920 8 8 0 2.070773 0.662206 -2.724445 9 8 0 0.173565 -0.395911 -2.701781 10 6 0 3.784121 -0.101701 -0.663027 11 8 0 4.803281 0.165526 -0.072984 12 1 0 3.808096 -0.472432 -1.697317 13 1 0 3.355722 -0.030641 1.913877 14 1 0 1.207880 -0.000791 3.166443 15 1 0 -0.941109 0.004652 1.923506 16 1 0 -0.920734 0.005474 -0.565832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388260 0.000000 3 C 2.407215 1.391844 0.000000 4 C 2.780960 2.408224 1.387685 0.000000 5 C 2.439904 2.809822 2.426072 1.396440 0.000000 6 C 1.387279 2.393798 2.760031 2.389018 1.400287 7 N 2.438535 3.720238 4.233769 3.758410 2.504113 8 O 3.485502 4.651908 4.929738 4.183175 2.822841 9 O 2.736090 4.112791 4.911274 4.678989 3.544683 10 C 3.843026 4.305491 3.768430 2.473835 1.499922 11 O 4.806607 5.023305 4.197532 2.812317 2.370041 12 H 4.195815 4.923937 4.614020 3.422154 2.226706 13 H 3.863205 3.396745 2.156799 1.082508 2.126651 14 H 3.389014 2.149644 1.083010 2.143337 3.402617 15 H 2.141472 1.082735 2.152880 3.391481 3.892548 16 H 1.080763 2.160129 3.397185 3.861432 3.407148 6 7 8 9 10 6 C 0.000000 7 N 1.475880 0.000000 8 O 2.313973 1.226483 0.000000 9 O 2.311963 1.223399 2.172446 0.000000 10 C 2.575549 3.031478 2.787213 4.156825 0.000000 11 O 3.645681 4.203386 3.839731 5.353508 1.207579 12 H 2.832228 2.755915 2.315316 3.771554 1.098987 13 H 3.363246 4.625079 4.862629 5.618171 2.613238 14 H 3.843029 5.316526 5.990552 5.971765 4.616497 15 H 3.375301 4.578331 5.577388 4.774540 5.387882 16 H 2.134776 2.607245 3.747002 2.433285 4.707080 11 12 13 14 15 11 O 0.000000 12 H 2.008940 0.000000 13 H 2.466075 3.666135 0.000000 14 H 4.842361 5.535317 2.486572 0.000000 15 H 6.083574 5.991070 4.296987 2.482554 0.000000 16 H 5.747423 4.885743 4.943515 4.296617 2.489422 16 16 H 0.000000 Stoichiometry C7H5NO3 Framework group C1[X(C7H5NO3)] 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 -0.088981 -1.807560 0.049341 2 6 0 1.242478 -2.198925 0.085594 3 6 0 2.250262 -1.239561 0.050642 4 6 0 1.926108 0.107398 -0.028701 5 6 0 0.596026 0.531773 -0.057529 6 6 0 -0.395487 -0.455801 -0.008499 7 7 0 -1.826208 -0.096323 0.036616 8 8 0 -2.124625 0.977233 0.549146 9 8 0 -2.626189 -0.899304 -0.423771 10 6 0 0.346576 2.000072 -0.235407 11 8 0 1.197365 2.823483 0.002081 12 1 0 -0.633987 2.296276 -0.633566 13 1 0 2.696030 0.866701 -0.078728 14 1 0 3.289564 -1.542914 0.077841 15 1 0 1.489653 -3.251378 0.145283 16 1 0 -0.892108 -2.530096 0.080568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4070509 1.2179475 0.6683950 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.6242042800 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= 327 RedAO= T EigKep= 1.44D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384984/Gau-123846.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000013 -0.000019 -0.001389 Ang= 0.16 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -550.236052229 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0036 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 -0.000001864 0.000005572 0.000003814 2 6 0.000000768 -0.000006893 0.000005516 3 6 -0.000005826 -0.000001485 0.000002945 4 6 0.000004660 0.000003818 -0.000007397 5 6 -0.000000629 -0.000002149 0.000008759 6 6 0.000005839 0.000004418 -0.000017035 7 7 -0.000017848 -0.000021891 0.000002154 8 8 0.000012707 0.000008311 0.000000622 9 8 0.000009871 0.000008713 0.000003900 10 6 -0.000006016 -0.000008208 0.000003344 11 8 0.000000212 0.000005625 -0.000002629 12 1 -0.000002467 0.000007619 -0.000006966 13 1 -0.000000283 -0.000000993 0.000000682 14 1 0.000001110 -0.000000878 0.000000135 15 1 -0.000000697 0.000000390 0.000000237 16 1 0.000000461 -0.000001969 0.000001919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021891 RMS 0.000006753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019463 RMS 0.000005755 Search for a local minimum. Step number 3 out of a maximum of 82 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 2 3 DE= -3.48D-06 DEPred=-3.41D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 7.61D-03 DXNew= 2.5227D-01 2.2821D-02 Trust test= 1.02D+00 RLast= 7.61D-03 DXMaxT set to 1.50D-01 ITU= 1 -1 0 Eigenvalues --- 0.00686 0.00766 0.00775 0.01687 0.01743 Eigenvalues --- 0.02111 0.02186 0.02205 0.02217 0.02223 Eigenvalues --- 0.02232 0.02248 0.11076 0.15929 0.15998 Eigenvalues --- 0.15999 0.16000 0.16003 0.21999 0.22022 Eigenvalues --- 0.22547 0.24378 0.24791 0.24987 0.25000 Eigenvalues --- 0.26216 0.32400 0.33806 0.34834 0.35631 Eigenvalues --- 0.35665 0.35689 0.35881 0.42441 0.42813 Eigenvalues --- 0.46160 0.46585 0.47442 0.47710 0.92468 Eigenvalues --- 0.93031 1.01109 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-3.20156755D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.27761 0.04165 0.68074 Iteration 1 RMS(Cart)= 0.00007784 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62343 0.00001 0.00004 -0.00004 0.00000 2.62343 R2 2.62158 0.00001 0.00004 -0.00003 0.00000 2.62158 R3 2.04235 -0.00000 -0.00003 0.00003 -0.00000 2.04234 R4 2.63020 -0.00000 0.00001 -0.00001 0.00000 2.63020 R5 2.04607 0.00000 0.00000 -0.00000 0.00000 2.04607 R6 2.62235 0.00001 0.00000 0.00000 0.00000 2.62235 R7 2.04659 0.00000 0.00001 -0.00001 0.00000 2.04659 R8 2.63889 -0.00000 0.00003 -0.00003 -0.00000 2.63889 R9 2.04564 -0.00000 0.00001 -0.00001 0.00000 2.04564 R10 2.64616 -0.00001 -0.00001 0.00000 -0.00001 2.64615 R11 2.83444 -0.00001 -0.00001 0.00001 -0.00000 2.83444 R12 2.78901 -0.00001 0.00007 -0.00007 -0.00001 2.78900 R13 2.31772 0.00001 -0.00001 0.00002 0.00000 2.31772 R14 2.31189 -0.00001 0.00005 -0.00006 -0.00000 2.31188 R15 2.28199 0.00000 -0.00000 0.00000 0.00000 2.28199 R16 2.07678 0.00000 -0.00001 0.00001 0.00000 2.07679 A1 2.08023 0.00000 -0.00001 0.00001 0.00000 2.08023 A2 2.12173 -0.00000 0.00001 -0.00002 -0.00000 2.12173 A3 2.08111 0.00000 -0.00000 0.00000 0.00000 2.08111 A4 2.09378 -0.00000 -0.00001 0.00001 0.00000 2.09378 A5 2.08796 -0.00000 0.00004 -0.00004 -0.00000 2.08796 A6 2.10144 0.00000 -0.00003 0.00004 0.00000 2.10144 A7 2.09595 -0.00000 0.00001 -0.00001 -0.00000 2.09595 A8 2.09572 0.00000 -0.00002 0.00002 0.00000 2.09572 A9 2.09149 -0.00000 0.00001 -0.00001 -0.00000 2.09149 A10 2.11607 -0.00000 0.00001 -0.00001 -0.00000 2.11607 A11 2.11454 -0.00000 0.00001 -0.00001 -0.00000 2.11454 A12 2.05254 0.00000 -0.00002 0.00002 0.00000 2.05254 A13 2.04809 0.00001 -0.00002 0.00002 0.00001 2.04810 A14 2.04693 0.00001 -0.00000 0.00002 0.00002 2.04694 A15 2.18559 -0.00002 0.00003 -0.00005 -0.00002 2.18557 A16 2.13202 -0.00000 0.00002 -0.00002 -0.00000 2.13202 A17 2.03783 0.00002 0.00007 -0.00004 0.00002 2.03785 A18 2.11262 -0.00002 -0.00008 0.00007 -0.00002 2.11261 A19 2.05086 -0.00001 -0.00002 0.00001 -0.00002 2.05085 A20 2.05163 0.00001 0.00002 -0.00001 0.00001 2.05164 A21 2.18056 0.00000 0.00000 0.00000 0.00000 2.18056 A22 2.12586 0.00000 -0.00000 0.00001 0.00001 2.12587 A23 2.04339 -0.00000 -0.00004 0.00004 0.00000 2.04339 A24 2.11308 0.00000 0.00004 -0.00003 0.00001 2.11309 D1 -0.01088 0.00000 0.00017 -0.00015 0.00002 -0.01087 D2 3.12618 -0.00000 0.00004 -0.00004 -0.00000 3.12617 D3 -3.13567 -0.00000 0.00017 -0.00017 -0.00000 -3.13567 D4 0.00139 -0.00000 0.00003 -0.00005 -0.00002 0.00137 D5 0.02179 -0.00000 -0.00007 0.00005 -0.00002 0.02177 D6 -3.07963 -0.00000 -0.00012 0.00010 -0.00002 -3.07965 D7 -3.13621 -0.00000 -0.00007 0.00007 0.00000 -3.13621 D8 0.04555 0.00000 -0.00011 0.00011 0.00000 0.04555 D9 -0.00692 -0.00000 -0.00009 0.00008 -0.00000 -0.00692 D10 -3.14053 -0.00000 -0.00012 0.00011 -0.00001 -3.14055 D11 3.13924 0.00000 0.00005 -0.00003 0.00002 3.13926 D12 0.00563 0.00000 0.00002 -0.00001 0.00001 0.00563 D13 0.01467 -0.00000 -0.00010 0.00009 -0.00001 0.01466 D14 -3.11801 -0.00000 -0.00005 0.00005 -0.00001 -3.11801 D15 -3.13488 0.00000 -0.00007 0.00007 -0.00000 -3.13488 D16 0.01563 0.00000 -0.00002 0.00002 0.00000 0.01563 D17 -0.00426 0.00000 0.00020 -0.00019 0.00001 -0.00425 D18 -3.07286 -0.00000 0.00011 -0.00013 -0.00002 -3.07288 D19 3.12872 -0.00000 0.00015 -0.00014 0.00001 3.12873 D20 0.06012 -0.00000 0.00006 -0.00009 -0.00003 0.06010 D21 -0.01413 0.00000 -0.00011 0.00012 0.00001 -0.01413 D22 3.08559 0.00000 -0.00006 0.00007 0.00001 3.08560 D23 3.04803 0.00000 -0.00001 0.00006 0.00004 3.04807 D24 -0.13543 0.00000 0.00003 0.00001 0.00005 -0.13539 D25 -0.35037 -0.00000 0.00011 -0.00025 -0.00015 -0.35052 D26 2.74717 0.00001 0.00022 0.00007 0.00029 2.74746 D27 2.87061 -0.00001 0.00001 -0.00020 -0.00019 2.87042 D28 -0.31504 0.00001 0.00012 0.00013 0.00025 -0.31479 D29 2.60655 0.00000 0.00013 -0.00010 0.00004 2.60659 D30 -0.51844 0.00000 0.00017 -0.00008 0.00009 -0.51835 D31 -0.49534 0.00000 0.00009 -0.00005 0.00004 -0.49531 D32 2.66285 0.00000 0.00012 -0.00003 0.00009 2.66293 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000366 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-7.637487D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3873 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0808 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3918 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0827 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3877 -DE/DX = 0.0 ! ! R7 R(3,14) 1.083 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3964 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0825 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4003 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4999 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4759 -DE/DX = 0.0 ! ! R13 R(7,8) 1.2265 -DE/DX = 0.0 ! ! R14 R(7,9) 1.2234 -DE/DX = 0.0 ! ! R15 R(10,11) 1.2076 -DE/DX = 0.0 ! ! R16 R(10,12) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.1884 -DE/DX = 0.0 ! ! A2 A(2,1,16) 121.5662 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.2386 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9648 -DE/DX = 0.0 ! ! A5 A(1,2,15) 119.6311 -DE/DX = 0.0 ! ! A6 A(3,2,15) 120.4036 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0891 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.0757 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.8336 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.2419 -DE/DX = 0.0 ! ! A11 A(3,4,13) 121.1543 -DE/DX = 0.0 ! ! A12 A(5,4,13) 117.6019 -DE/DX = 0.0 ! ! A13 A(4,5,6) 117.3471 -DE/DX = 0.0 ! ! A14 A(4,5,10) 117.2803 -DE/DX = 0.0 ! ! A15 A(6,5,10) 125.225 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.1558 -DE/DX = 0.0 ! ! A17 A(1,6,7) 116.7589 -DE/DX = 0.0 ! ! A18 A(5,6,7) 121.0444 -DE/DX = 0.0 ! ! A19 A(6,7,8) 117.5058 -DE/DX = 0.0 ! ! A20 A(6,7,9) 117.55 -DE/DX = 0.0 ! ! A21 A(8,7,9) 124.9366 -DE/DX = 0.0 ! ! A22 A(5,10,11) 121.803 -DE/DX = 0.0 ! ! A23 A(5,10,12) 117.0775 -DE/DX = 0.0 ! ! A24 A(11,10,12) 121.0704 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.6236 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 179.1167 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -179.6607 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) 0.0796 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.2484 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -176.4498 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) -179.6918 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 2.6099 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.3965 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -179.9393 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) 179.8653 -DE/DX = 0.0 ! ! D12 D(15,2,3,14) 0.3224 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8405 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) -178.6487 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) -179.6155 -DE/DX = 0.0 ! ! D16 D(14,3,4,13) 0.8953 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.2441 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) -176.0618 -DE/DX = 0.0 ! ! D19 D(13,4,5,6) 179.2626 -DE/DX = 0.0 ! ! D20 D(13,4,5,10) 3.4449 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.8097 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 176.7914 -DE/DX = 0.0 ! ! D23 D(10,5,6,1) 174.6392 -DE/DX = 0.0 ! ! D24 D(10,5,6,7) -7.7597 -DE/DX = 0.0 ! ! D25 D(4,5,10,11) -20.0745 -DE/DX = 0.0 ! ! D26 D(4,5,10,12) 157.4012 -DE/DX = 0.0 ! ! D27 D(6,5,10,11) 164.4738 -DE/DX = 0.0 ! ! D28 D(6,5,10,12) -18.0505 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) 149.3445 -DE/DX = 0.0 ! ! D30 D(1,6,7,9) -29.7046 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) -28.3811 -DE/DX = 0.0 ! ! D32 D(5,6,7,9) 152.5698 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000080 -0.000054 -0.000043 2 6 0 0.000039 0.000148 1.388216 3 6 0 1.205817 0.000044 2.083435 4 6 0 2.408246 -0.008570 1.390786 5 6 0 2.439979 0.000258 -0.005265 6 6 0 1.211155 0.012824 -0.676561 7 7 0 1.149001 0.093551 -2.148920 8 8 0 2.070773 0.662206 -2.724445 9 8 0 0.173565 -0.395911 -2.701781 10 6 0 3.784121 -0.101701 -0.663027 11 8 0 4.803281 0.165526 -0.072984 12 1 0 3.808096 -0.472432 -1.697317 13 1 0 3.355722 -0.030641 1.913877 14 1 0 1.207880 -0.000791 3.166443 15 1 0 -0.941109 0.004652 1.923506 16 1 0 -0.920734 0.005474 -0.565832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388260 0.000000 3 C 2.407215 1.391844 0.000000 4 C 2.780960 2.408224 1.387685 0.000000 5 C 2.439904 2.809822 2.426072 1.396440 0.000000 6 C 1.387279 2.393798 2.760031 2.389018 1.400287 7 N 2.438535 3.720238 4.233769 3.758410 2.504113 8 O 3.485502 4.651908 4.929738 4.183175 2.822841 9 O 2.736090 4.112791 4.911274 4.678989 3.544683 10 C 3.843026 4.305491 3.768430 2.473835 1.499922 11 O 4.806607 5.023305 4.197532 2.812317 2.370041 12 H 4.195815 4.923937 4.614020 3.422154 2.226706 13 H 3.863205 3.396745 2.156799 1.082508 2.126651 14 H 3.389014 2.149644 1.083010 2.143337 3.402617 15 H 2.141472 1.082735 2.152880 3.391481 3.892548 16 H 1.080763 2.160129 3.397185 3.861432 3.407148 6 7 8 9 10 6 C 0.000000 7 N 1.475880 0.000000 8 O 2.313973 1.226483 0.000000 9 O 2.311963 1.223399 2.172446 0.000000 10 C 2.575549 3.031478 2.787213 4.156825 0.000000 11 O 3.645681 4.203386 3.839731 5.353508 1.207579 12 H 2.832228 2.755915 2.315316 3.771554 1.098987 13 H 3.363246 4.625079 4.862629 5.618171 2.613238 14 H 3.843029 5.316526 5.990552 5.971765 4.616497 15 H 3.375301 4.578331 5.577388 4.774540 5.387882 16 H 2.134776 2.607245 3.747002 2.433285 4.707080 11 12 13 14 15 11 O 0.000000 12 H 2.008940 0.000000 13 H 2.466075 3.666135 0.000000 14 H 4.842361 5.535317 2.486572 0.000000 15 H 6.083574 5.991070 4.296987 2.482554 0.000000 16 H 5.747423 4.885743 4.943515 4.296617 2.489422 16 16 H 0.000000 Stoichiometry C7H5NO3 Framework group C1[X(C7H5NO3)] 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 -0.088981 -1.807560 0.049341 2 6 0 1.242478 -2.198925 0.085594 3 6 0 2.250262 -1.239561 0.050642 4 6 0 1.926108 0.107398 -0.028701 5 6 0 0.596026 0.531773 -0.057529 6 6 0 -0.395487 -0.455801 -0.008499 7 7 0 -1.826208 -0.096323 0.036616 8 8 0 -2.124625 0.977233 0.549146 9 8 0 -2.626189 -0.899304 -0.423771 10 6 0 0.346576 2.000072 -0.235407 11 8 0 1.197365 2.823483 0.002081 12 1 0 -0.633987 2.296276 -0.633566 13 1 0 2.696030 0.866701 -0.078728 14 1 0 3.289564 -1.542914 0.077841 15 1 0 1.489653 -3.251378 0.145283 16 1 0 -0.892108 -2.530096 0.080568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4070509 1.2179475 0.6683950 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.18206 -19.18168 -19.14323 -14.57578 -10.28336 Alpha occ. eigenvalues -- -10.26828 -10.23258 -10.22471 -10.22238 -10.22027 Alpha occ. eigenvalues -- -10.21858 -1.25759 -1.08484 -1.07419 -0.92072 Alpha occ. eigenvalues -- -0.83529 -0.80840 -0.73398 -0.68397 -0.63260 Alpha occ. eigenvalues -- -0.61700 -0.57778 -0.56421 -0.54310 -0.53371 Alpha occ. eigenvalues -- -0.51082 -0.48763 -0.47656 -0.46293 -0.43713 Alpha occ. eigenvalues -- -0.41857 -0.40143 -0.40094 -0.34248 -0.33809 Alpha occ. eigenvalues -- -0.33082 -0.30280 -0.30210 -0.28387 Alpha virt. eigenvalues -- -0.12002 -0.08867 -0.04127 -0.01071 -0.00875 Alpha virt. eigenvalues -- 0.01206 0.01468 0.03330 0.03834 0.04140 Alpha virt. eigenvalues -- 0.04571 0.06470 0.07125 0.07262 0.08019 Alpha virt. eigenvalues -- 0.09745 0.09996 0.10703 0.11738 0.12067 Alpha virt. eigenvalues -- 0.12401 0.12976 0.13442 0.13827 0.15279 Alpha virt. eigenvalues -- 0.15703 0.16907 0.17105 0.17391 0.17793 Alpha virt. eigenvalues -- 0.18225 0.18727 0.19610 0.20002 0.20509 Alpha virt. eigenvalues -- 0.20869 0.21423 0.21701 0.22168 0.24022 Alpha virt. eigenvalues -- 0.24180 0.24987 0.25180 0.26209 0.26355 Alpha virt. eigenvalues -- 0.27284 0.28205 0.28617 0.28800 0.29441 Alpha virt. eigenvalues -- 0.30000 0.30904 0.31666 0.32648 0.33694 Alpha virt. eigenvalues -- 0.34669 0.35564 0.37142 0.38465 0.39706 Alpha virt. eigenvalues -- 0.42259 0.42951 0.45322 0.45996 0.47514 Alpha virt. eigenvalues -- 0.47951 0.48988 0.49814 0.50366 0.51079 Alpha virt. eigenvalues -- 0.52524 0.53828 0.55300 0.56429 0.57864 Alpha virt. eigenvalues -- 0.58687 0.59753 0.60505 0.60818 0.61558 Alpha virt. eigenvalues -- 0.61805 0.62955 0.64911 0.66892 0.67322 Alpha virt. eigenvalues -- 0.68219 0.69359 0.69867 0.72344 0.73400 Alpha virt. eigenvalues -- 0.74864 0.76267 0.77095 0.77402 0.78519 Alpha virt. eigenvalues -- 0.79108 0.79557 0.81184 0.84007 0.84766 Alpha virt. eigenvalues -- 0.85017 0.87454 0.89507 0.90502 0.94013 Alpha virt. eigenvalues -- 0.95941 0.98239 0.98696 0.99585 1.02477 Alpha virt. eigenvalues -- 1.03949 1.05621 1.07601 1.08431 1.09157 Alpha virt. eigenvalues -- 1.11790 1.12076 1.13127 1.13873 1.15941 Alpha virt. eigenvalues -- 1.16436 1.16868 1.19549 1.20312 1.21591 Alpha virt. eigenvalues -- 1.23025 1.24628 1.25649 1.26871 1.28801 Alpha virt. eigenvalues -- 1.29699 1.30815 1.31519 1.34564 1.35249 Alpha virt. eigenvalues -- 1.37676 1.40265 1.44890 1.46097 1.49281 Alpha virt. eigenvalues -- 1.50840 1.51635 1.53354 1.55864 1.58723 Alpha virt. eigenvalues -- 1.59651 1.60183 1.62760 1.63665 1.65033 Alpha virt. eigenvalues -- 1.67062 1.69046 1.71725 1.72744 1.75626 Alpha virt. eigenvalues -- 1.78257 1.80767 1.82047 1.83073 1.88524 Alpha virt. eigenvalues -- 1.91492 1.92830 1.95709 1.99581 2.05913 Alpha virt. eigenvalues -- 2.08471 2.14966 2.15529 2.18082 2.22618 Alpha virt. eigenvalues -- 2.27698 2.33074 2.38425 2.44000 2.48378 Alpha virt. eigenvalues -- 2.52319 2.54295 2.58388 2.59419 2.61323 Alpha virt. eigenvalues -- 2.62369 2.64945 2.65171 2.68849 2.72196 Alpha virt. eigenvalues -- 2.73016 2.76136 2.78407 2.81370 2.82302 Alpha virt. eigenvalues -- 2.85651 2.89060 2.91407 2.91968 3.01040 Alpha virt. eigenvalues -- 3.07288 3.07977 3.09833 3.10564 3.12505 Alpha virt. eigenvalues -- 3.15891 3.20516 3.21928 3.25037 3.26470 Alpha virt. eigenvalues -- 3.28963 3.30625 3.33381 3.34902 3.38049 Alpha virt. eigenvalues -- 3.41265 3.42648 3.44277 3.44415 3.47100 Alpha virt. eigenvalues -- 3.50524 3.52637 3.54578 3.55863 3.57202 Alpha virt. eigenvalues -- 3.58937 3.59455 3.60559 3.63763 3.68065 Alpha virt. eigenvalues -- 3.70189 3.73228 3.75007 3.75374 3.81204 Alpha virt. eigenvalues -- 3.82942 3.85336 3.88830 3.90725 3.93108 Alpha virt. eigenvalues -- 3.95992 4.00621 4.01360 4.09990 4.18944 Alpha virt. eigenvalues -- 4.30260 4.39135 4.53548 4.57628 4.64050 Alpha virt. eigenvalues -- 4.75204 4.81494 4.82889 4.86268 4.99380 Alpha virt. eigenvalues -- 5.01432 5.03761 5.04440 5.05503 5.10280 Alpha virt. eigenvalues -- 5.22468 5.28029 5.40349 5.42175 5.94296 Alpha virt. eigenvalues -- 6.00540 6.29808 6.72896 6.76748 6.78623 Alpha virt. eigenvalues -- 6.79296 6.80926 6.84594 6.91845 6.96936 Alpha virt. eigenvalues -- 7.00761 7.02289 7.13839 7.19209 7.22771 Alpha virt. eigenvalues -- 7.23678 7.25309 23.62566 23.92394 23.97673 Alpha virt. eigenvalues -- 24.03813 24.08413 24.11662 24.19712 35.55217 Alpha virt. eigenvalues -- 49.92232 49.96584 50.00520 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 12.502417 -1.475856 1.273343 -2.989734 0.290413 -4.927938 2 C -1.475856 6.586422 -0.253644 1.524959 -0.793113 0.304424 3 C 1.273343 -0.253644 6.685143 -1.679588 0.375111 -0.971643 4 C -2.989734 1.524959 -1.679588 11.219281 -2.108034 1.225326 5 C 0.290413 -0.793113 0.375111 -2.108034 10.300917 -3.132884 6 C -4.927938 0.304424 -0.971643 1.225326 -3.132884 15.470944 7 N -0.113214 0.008255 0.011677 0.081134 -0.182455 0.246308 8 O 0.174111 -0.014276 -0.005824 -0.030665 -0.089905 -0.149432 9 O -0.029675 0.083916 0.008717 -0.049276 0.113541 -0.176503 10 C 0.761476 -0.083718 0.143331 -0.856268 0.004196 -0.986441 11 O 0.038274 -0.008899 0.096967 -0.153875 -0.074004 -0.015373 12 H 0.012445 -0.003783 0.006201 -0.001584 -0.039446 -0.101480 13 H 0.002017 0.023831 -0.045408 0.404705 -0.042103 -0.005746 14 H 0.023621 -0.076293 0.435912 -0.068471 0.039556 -0.015851 15 H -0.050900 0.413709 -0.066235 0.006498 0.012221 0.025410 16 H 0.563457 -0.043417 0.030630 -0.013453 0.013255 -0.203374 7 8 9 10 11 12 1 C -0.113214 0.174111 -0.029675 0.761476 0.038274 0.012445 2 C 0.008255 -0.014276 0.083916 -0.083718 -0.008899 -0.003783 3 C 0.011677 -0.005824 0.008717 0.143331 0.096967 0.006201 4 C 0.081134 -0.030665 -0.049276 -0.856268 -0.153875 -0.001584 5 C -0.182455 -0.089905 0.113541 0.004196 -0.074004 -0.039446 6 C 0.246308 -0.149432 -0.176503 -0.986441 -0.015373 -0.101480 7 N 6.570507 0.247500 0.286992 -0.169976 -0.001850 0.031463 8 O 0.247500 7.953891 -0.038896 0.132597 0.001456 -0.022475 9 O 0.286992 -0.038896 7.880012 0.046344 -0.000210 0.000193 10 C -0.169976 0.132597 0.046344 5.953566 0.433408 0.465856 11 O -0.001850 0.001456 -0.000210 0.433408 8.106660 -0.058737 12 H 0.031463 -0.022475 0.000193 0.465856 -0.058737 0.587911 13 H 0.000241 0.000032 0.000085 0.002088 0.008574 0.000535 14 H 0.000386 -0.000018 -0.000005 0.002471 0.000094 0.000028 15 H -0.000715 0.000067 0.000119 0.001145 0.000003 -0.000003 16 H -0.001372 0.000094 0.005812 0.001261 0.000012 0.000030 13 14 15 16 1 C 0.002017 0.023621 -0.050900 0.563457 2 C 0.023831 -0.076293 0.413709 -0.043417 3 C -0.045408 0.435912 -0.066235 0.030630 4 C 0.404705 -0.068471 0.006498 -0.013453 5 C -0.042103 0.039556 0.012221 0.013255 6 C -0.005746 -0.015851 0.025410 -0.203374 7 N 0.000241 0.000386 -0.000715 -0.001372 8 O 0.000032 -0.000018 0.000067 0.000094 9 O 0.000085 -0.000005 0.000119 0.005812 10 C 0.002088 0.002471 0.001145 0.001261 11 O 0.008574 0.000094 0.000003 0.000012 12 H 0.000535 0.000028 -0.000003 0.000030 13 H 0.522666 -0.004893 -0.000299 0.000064 14 H -0.004893 0.564036 -0.005105 -0.000295 15 H -0.000299 -0.005105 0.564125 -0.004788 16 H 0.000064 -0.000295 -0.004788 0.514540 Mulliken charges: 1 1 C -0.054256 2 C -0.192517 3 C -0.044690 4 C -0.510956 5 C 1.312733 6 C -0.585748 7 N -0.014880 8 O -0.158258 9 O -0.131165 10 C 0.148664 11 O -0.372498 12 H 0.122847 13 H 0.133610 14 H 0.104826 15 H 0.104745 16 H 0.137543 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083287 2 C -0.087772 3 C 0.060136 4 C -0.377346 5 C 1.312733 6 C -0.585748 7 N -0.014880 8 O -0.158258 9 O -0.131165 10 C 0.271510 11 O -0.372498 Electronic spatial extent (au): = 1596.0696 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9960 Y= -3.8072 Z= -0.4843 Tot= 4.8688 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.0875 YY= -64.7842 ZZ= -63.5497 XY= -6.6611 XZ= -0.1836 YZ= -3.2978 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9470 YY= 0.3562 ZZ= 1.5907 XY= -6.6611 XZ= -0.1836 YZ= -3.2978 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.1892 YYY= -40.0964 ZZZ= 0.0442 XYY= -12.4017 XXY= -8.2211 XXZ= 1.0825 XZZ= -8.4422 YZZ= 7.3655 YYZ= -0.9843 XYZ= 3.1946 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1045.3279 YYYY= -965.6499 ZZZZ= -85.4330 XXXY= -18.0303 XXXZ= -4.0800 YYYX= -56.5915 YYYZ= -6.2834 ZZZX= -0.7505 ZZZY= 2.2161 XXYY= -334.7199 XXZZ= -192.0807 YYZZ= -173.8833 XXYZ= -11.1968 YYXZ= 1.0820 ZZXY= 7.7719 N-N= 5.726242042800D+02 E-N=-2.431566484252D+03 KE= 5.482368055411D+02 B after Tr= 0.000025 0.000026 -0.000093 Rot= 1.000000 0.000006 0.000011 0.000013 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 N,6,B6,1,A5,2,D4,0 O,7,B7,6,A6,1,D5,0 O,7,B8,6,A7,1,D6,0 C,5,B9,6,A8,1,D7,0 O,10,B10,5,A9,6,D8,0 H,10,B11,5,A10,6,D9,0 H,4,B12,5,A11,6,D10,0 H,3,B13,4,A12,5,D11,0 H,2,B14,1,A13,6,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.38825957 B2=1.39184412 B3=1.38768542 B4=1.39643981 B5=1.38727942 B6=1.4758798 B7=1.22648326 B8=1.22339859 B9=1.4999221 B10=1.2075791 B11=1.09898676 B12=1.0825076 B13=1.08301013 B14=1.08273482 B15=1.08076254 A1=119.964846 A2=120.08909715 A3=121.24188489 A4=119.18838526 A5=116.7589467 A6=117.50582068 A7=117.54996555 A8=125.22500409 A9=121.80296497 A10=117.07751043 A11=117.60191348 A12=119.83363289 A13=119.63107872 A14=121.5661647 D1=-0.39648024 D2=0.84051055 D3=-0.62361783 D4=-176.44982924 D5=149.344458 D6=-29.70460252 D7=174.63923331 D8=164.47381074 D9=-18.0504828 D10=179.26260458 D11=-179.61553252 D12=179.11667029 D13=-179.66070257 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C7H5N1O3\ESSELMAN\12-Ma y-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C7H5O3N 2-nitrobenzaldehyde isomer 2\\0,1\C,0.0000804946,-0.0000537067,-0.0000430568\C,0.00003876 93,0.000148235,1.3882164986\C,1.205816982,0.0000442764,2.0834351316\C, 2.4082455488,-0.0085695643,1.3907864687\C,2.4399788947,0.0002575348,-0 .0052648308\C,1.2111553208,0.0128237398,-0.6765607027\N,1.1490010725,0 .0935509301,-2.1489197458\O,2.0707730263,0.6622058281,-2.7244449494\O, 0.1735649507,-0.3959110588,-2.7017808782\C,3.7841214067,-0.1017012638, -0.6630274159\O,4.8032809675,0.1655257241,-0.0729843529\H,3.8080959559 ,-0.4724324487,-1.6973172729\H,3.3557221852,-0.0306406506,1.9138769045 \H,1.2078798161,-0.0007910064,3.1664429779\H,-0.9411091177,0.004652192 9,1.9235062003\H,-0.9207342429,0.0054737143,-0.5658321853\\Version=ES6 4L-G16RevC.01\State=1-A\HF=-550.2360522\RMSD=9.192e-09\RMSF=6.753e-06\ Dipole=-1.0935286,-0.2790607,1.54778\Quadrupole=-2.344738,0.9475253,1. 3972127,-2.4235413,-4.7083876,0.3485069\PG=C01 [X(C7H5N1O3)]\\@ The archive entry for this job was punched. FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. Job cpu time: 0 days 0 hours 25 minutes 13.6 seconds. Elapsed time: 0 days 0 hours 1 minutes 36.3 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Tue May 12 07:23:50 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/384984/Gau-123846.chk" ------------------------------------ C7H5O3N 2-nitrobenzaldehyde isomer 2 ------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0000804946,-0.0000537067,-0.0000430568 C,0,0.0000387693,0.000148235,1.3882164986 C,0,1.205816982,0.0000442764,2.0834351316 C,0,2.4082455488,-0.0085695643,1.3907864687 C,0,2.4399788947,0.0002575348,-0.0052648308 C,0,1.2111553208,0.0128237398,-0.6765607027 N,0,1.1490010725,0.0935509301,-2.1489197458 O,0,2.0707730263,0.6622058281,-2.7244449494 O,0,0.1735649507,-0.3959110588,-2.7017808782 C,0,3.7841214067,-0.1017012638,-0.6630274159 O,0,4.8032809675,0.1655257241,-0.0729843529 H,0,3.8080959559,-0.4724324487,-1.6973172729 H,0,3.3557221852,-0.0306406506,1.9138769045 H,0,1.2078798161,-0.0007910064,3.1664429779 H,0,-0.9411091177,0.0046521929,1.9235062003 H,0,-0.9207342429,0.0054737143,-0.5658321853 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3873 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0808 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3918 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.0827 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3877 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.083 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3964 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.0825 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4003 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.4999 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4759 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.2265 calculate D2E/DX2 analytically ! ! R14 R(7,9) 1.2234 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.2076 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.099 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.1884 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 121.5662 calculate D2E/DX2 analytically ! ! A3 A(6,1,16) 119.2386 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.9648 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 119.6311 calculate D2E/DX2 analytically ! ! A6 A(3,2,15) 120.4036 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0891 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.0757 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 119.8336 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.2419 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 121.1543 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 117.6019 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 117.3471 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 117.2803 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 125.225 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 122.1558 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 116.7589 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 121.0444 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 117.5058 calculate D2E/DX2 analytically ! ! A20 A(6,7,9) 117.55 calculate D2E/DX2 analytically ! ! A21 A(8,7,9) 124.9366 calculate D2E/DX2 analytically ! ! A22 A(5,10,11) 121.803 calculate D2E/DX2 analytically ! ! A23 A(5,10,12) 117.0775 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 121.0704 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.6236 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 179.1167 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -179.6607 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,15) 0.0796 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.2484 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -176.4498 calculate D2E/DX2 analytically ! ! D7 D(16,1,6,5) -179.6918 calculate D2E/DX2 analytically ! ! D8 D(16,1,6,7) 2.6099 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.3965 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -179.9393 calculate D2E/DX2 analytically ! ! D11 D(15,2,3,4) 179.8653 calculate D2E/DX2 analytically ! ! D12 D(15,2,3,14) 0.3224 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8405 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,13) -178.6487 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) -179.6155 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,13) 0.8953 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) -0.2441 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,10) -176.0618 calculate D2E/DX2 analytically ! ! D19 D(13,4,5,6) 179.2626 calculate D2E/DX2 analytically ! ! D20 D(13,4,5,10) 3.4449 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) -0.8097 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 176.7914 calculate D2E/DX2 analytically ! ! D23 D(10,5,6,1) 174.6392 calculate D2E/DX2 analytically ! ! D24 D(10,5,6,7) -7.7597 calculate D2E/DX2 analytically ! ! D25 D(4,5,10,11) -20.0745 calculate D2E/DX2 analytically ! ! D26 D(4,5,10,12) 157.4012 calculate D2E/DX2 analytically ! ! D27 D(6,5,10,11) 164.4738 calculate D2E/DX2 analytically ! ! D28 D(6,5,10,12) -18.0505 calculate D2E/DX2 analytically ! ! D29 D(1,6,7,8) 149.3445 calculate D2E/DX2 analytically ! ! D30 D(1,6,7,9) -29.7046 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,8) -28.3811 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,9) 152.5698 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 0.000080 -0.000054 -0.000043 2 6 0 0.000039 0.000148 1.388216 3 6 0 1.205817 0.000044 2.083435 4 6 0 2.408246 -0.008570 1.390786 5 6 0 2.439979 0.000258 -0.005265 6 6 0 1.211155 0.012824 -0.676561 7 7 0 1.149001 0.093551 -2.148920 8 8 0 2.070773 0.662206 -2.724445 9 8 0 0.173565 -0.395911 -2.701781 10 6 0 3.784121 -0.101701 -0.663027 11 8 0 4.803281 0.165526 -0.072984 12 1 0 3.808096 -0.472432 -1.697317 13 1 0 3.355722 -0.030641 1.913877 14 1 0 1.207880 -0.000791 3.166443 15 1 0 -0.941109 0.004652 1.923506 16 1 0 -0.920734 0.005474 -0.565832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388260 0.000000 3 C 2.407215 1.391844 0.000000 4 C 2.780960 2.408224 1.387685 0.000000 5 C 2.439904 2.809822 2.426072 1.396440 0.000000 6 C 1.387279 2.393798 2.760031 2.389018 1.400287 7 N 2.438535 3.720238 4.233769 3.758410 2.504113 8 O 3.485502 4.651908 4.929738 4.183175 2.822841 9 O 2.736090 4.112791 4.911274 4.678989 3.544683 10 C 3.843026 4.305491 3.768430 2.473835 1.499922 11 O 4.806607 5.023305 4.197532 2.812317 2.370041 12 H 4.195815 4.923937 4.614020 3.422154 2.226706 13 H 3.863205 3.396745 2.156799 1.082508 2.126651 14 H 3.389014 2.149644 1.083010 2.143337 3.402617 15 H 2.141472 1.082735 2.152880 3.391481 3.892548 16 H 1.080763 2.160129 3.397185 3.861432 3.407148 6 7 8 9 10 6 C 0.000000 7 N 1.475880 0.000000 8 O 2.313973 1.226483 0.000000 9 O 2.311963 1.223399 2.172446 0.000000 10 C 2.575549 3.031478 2.787213 4.156825 0.000000 11 O 3.645681 4.203386 3.839731 5.353508 1.207579 12 H 2.832228 2.755915 2.315316 3.771554 1.098987 13 H 3.363246 4.625079 4.862629 5.618171 2.613238 14 H 3.843029 5.316526 5.990552 5.971765 4.616497 15 H 3.375301 4.578331 5.577388 4.774540 5.387882 16 H 2.134776 2.607245 3.747002 2.433285 4.707080 11 12 13 14 15 11 O 0.000000 12 H 2.008940 0.000000 13 H 2.466075 3.666135 0.000000 14 H 4.842361 5.535317 2.486572 0.000000 15 H 6.083574 5.991070 4.296987 2.482554 0.000000 16 H 5.747423 4.885743 4.943515 4.296617 2.489422 16 16 H 0.000000 Stoichiometry C7H5NO3 Framework group C1[X(C7H5NO3)] 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 -0.088981 -1.807560 0.049341 2 6 0 1.242478 -2.198925 0.085594 3 6 0 2.250262 -1.239561 0.050642 4 6 0 1.926108 0.107398 -0.028701 5 6 0 0.596026 0.531773 -0.057529 6 6 0 -0.395487 -0.455801 -0.008499 7 7 0 -1.826208 -0.096323 0.036616 8 8 0 -2.124625 0.977233 0.549146 9 8 0 -2.626189 -0.899304 -0.423771 10 6 0 0.346576 2.000072 -0.235407 11 8 0 1.197365 2.823483 0.002081 12 1 0 -0.633987 2.296276 -0.633566 13 1 0 2.696030 0.866701 -0.078728 14 1 0 3.289564 -1.542914 0.077841 15 1 0 1.489653 -3.251378 0.145283 16 1 0 -0.892108 -2.530096 0.080568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4070509 1.2179475 0.6683950 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 349 symmetry adapted cartesian basis functions of A symmetry. There are 327 symmetry adapted basis functions of A symmetry. 327 basis functions, 502 primitive gaussians, 349 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.6242042800 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= 327 RedAO= T EigKep= 1.44D-06 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384984/Gau-123846.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -550.236052229 A.U. after 1 cycles NFock= 1 Conv=0.65D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 327 NBasis= 327 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 327 NOA= 39 NOB= 39 NVA= 288 NVB= 288 **** Warning!!: The largest alpha MO coefficient is 0.20453874D+03 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=1459454828. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 2.20D-14 1.96D-09 XBig12= 1.88D+02 7.16D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.20D-14 1.96D-09 XBig12= 9.58D+01 3.64D+00. 48 vectors produced by pass 2 Test12= 2.20D-14 1.96D-09 XBig12= 1.10D+00 1.46D-01. 48 vectors produced by pass 3 Test12= 2.20D-14 1.96D-09 XBig12= 5.01D-03 9.26D-03. 48 vectors produced by pass 4 Test12= 2.20D-14 1.96D-09 XBig12= 1.52D-05 4.13D-04. 46 vectors produced by pass 5 Test12= 2.20D-14 1.96D-09 XBig12= 3.80D-08 2.07D-05. 23 vectors produced by pass 6 Test12= 2.20D-14 1.96D-09 XBig12= 6.63D-11 8.55D-07. 3 vectors produced by pass 7 Test12= 2.20D-14 1.96D-09 XBig12= 8.75D-14 3.37D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 312 with 51 vectors. Isotropic polarizability for W= 0.000000 101.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.18206 -19.18168 -19.14323 -14.57578 -10.28336 Alpha occ. eigenvalues -- -10.26828 -10.23258 -10.22471 -10.22238 -10.22027 Alpha occ. eigenvalues -- -10.21858 -1.25759 -1.08484 -1.07419 -0.92072 Alpha occ. eigenvalues -- -0.83529 -0.80840 -0.73398 -0.68397 -0.63260 Alpha occ. eigenvalues -- -0.61700 -0.57778 -0.56421 -0.54310 -0.53371 Alpha occ. eigenvalues -- -0.51082 -0.48763 -0.47656 -0.46293 -0.43713 Alpha occ. eigenvalues -- -0.41857 -0.40143 -0.40094 -0.34248 -0.33809 Alpha occ. eigenvalues -- -0.33082 -0.30280 -0.30210 -0.28387 Alpha virt. eigenvalues -- -0.12002 -0.08867 -0.04127 -0.01071 -0.00875 Alpha virt. eigenvalues -- 0.01206 0.01468 0.03330 0.03834 0.04140 Alpha virt. eigenvalues -- 0.04571 0.06470 0.07125 0.07262 0.08019 Alpha virt. eigenvalues -- 0.09745 0.09996 0.10703 0.11738 0.12067 Alpha virt. eigenvalues -- 0.12401 0.12976 0.13442 0.13827 0.15279 Alpha virt. eigenvalues -- 0.15703 0.16907 0.17105 0.17391 0.17793 Alpha virt. eigenvalues -- 0.18225 0.18727 0.19610 0.20002 0.20509 Alpha virt. eigenvalues -- 0.20869 0.21423 0.21701 0.22168 0.24022 Alpha virt. eigenvalues -- 0.24180 0.24987 0.25180 0.26209 0.26355 Alpha virt. eigenvalues -- 0.27284 0.28205 0.28617 0.28800 0.29441 Alpha virt. eigenvalues -- 0.30000 0.30904 0.31666 0.32648 0.33694 Alpha virt. eigenvalues -- 0.34669 0.35564 0.37142 0.38465 0.39706 Alpha virt. eigenvalues -- 0.42259 0.42951 0.45322 0.45996 0.47514 Alpha virt. eigenvalues -- 0.47951 0.48988 0.49814 0.50366 0.51079 Alpha virt. eigenvalues -- 0.52524 0.53828 0.55300 0.56429 0.57864 Alpha virt. eigenvalues -- 0.58687 0.59753 0.60505 0.60818 0.61558 Alpha virt. eigenvalues -- 0.61805 0.62955 0.64911 0.66892 0.67322 Alpha virt. eigenvalues -- 0.68219 0.69359 0.69867 0.72344 0.73400 Alpha virt. eigenvalues -- 0.74864 0.76267 0.77095 0.77402 0.78519 Alpha virt. eigenvalues -- 0.79108 0.79557 0.81184 0.84007 0.84766 Alpha virt. eigenvalues -- 0.85017 0.87454 0.89507 0.90502 0.94013 Alpha virt. eigenvalues -- 0.95941 0.98239 0.98696 0.99585 1.02477 Alpha virt. eigenvalues -- 1.03949 1.05621 1.07601 1.08431 1.09157 Alpha virt. eigenvalues -- 1.11790 1.12076 1.13127 1.13873 1.15941 Alpha virt. eigenvalues -- 1.16436 1.16868 1.19549 1.20312 1.21591 Alpha virt. eigenvalues -- 1.23025 1.24628 1.25649 1.26871 1.28801 Alpha virt. eigenvalues -- 1.29699 1.30815 1.31519 1.34564 1.35249 Alpha virt. eigenvalues -- 1.37676 1.40265 1.44890 1.46097 1.49281 Alpha virt. eigenvalues -- 1.50840 1.51635 1.53354 1.55864 1.58723 Alpha virt. eigenvalues -- 1.59651 1.60183 1.62760 1.63665 1.65033 Alpha virt. eigenvalues -- 1.67062 1.69046 1.71725 1.72744 1.75626 Alpha virt. eigenvalues -- 1.78257 1.80767 1.82047 1.83073 1.88524 Alpha virt. eigenvalues -- 1.91492 1.92830 1.95709 1.99581 2.05913 Alpha virt. eigenvalues -- 2.08471 2.14966 2.15529 2.18082 2.22618 Alpha virt. eigenvalues -- 2.27698 2.33074 2.38425 2.44000 2.48378 Alpha virt. eigenvalues -- 2.52319 2.54295 2.58388 2.59419 2.61323 Alpha virt. eigenvalues -- 2.62369 2.64945 2.65171 2.68849 2.72196 Alpha virt. eigenvalues -- 2.73016 2.76136 2.78407 2.81370 2.82302 Alpha virt. eigenvalues -- 2.85651 2.89060 2.91407 2.91968 3.01040 Alpha virt. eigenvalues -- 3.07288 3.07977 3.09833 3.10564 3.12505 Alpha virt. eigenvalues -- 3.15891 3.20516 3.21928 3.25037 3.26470 Alpha virt. eigenvalues -- 3.28963 3.30625 3.33381 3.34902 3.38049 Alpha virt. eigenvalues -- 3.41265 3.42648 3.44277 3.44415 3.47100 Alpha virt. eigenvalues -- 3.50524 3.52637 3.54578 3.55863 3.57202 Alpha virt. eigenvalues -- 3.58937 3.59455 3.60559 3.63763 3.68065 Alpha virt. eigenvalues -- 3.70189 3.73228 3.75007 3.75374 3.81204 Alpha virt. eigenvalues -- 3.82942 3.85336 3.88830 3.90725 3.93108 Alpha virt. eigenvalues -- 3.95992 4.00621 4.01360 4.09990 4.18944 Alpha virt. eigenvalues -- 4.30260 4.39135 4.53548 4.57628 4.64050 Alpha virt. eigenvalues -- 4.75204 4.81494 4.82889 4.86268 4.99380 Alpha virt. eigenvalues -- 5.01432 5.03761 5.04440 5.05503 5.10280 Alpha virt. eigenvalues -- 5.22468 5.28029 5.40349 5.42175 5.94296 Alpha virt. eigenvalues -- 6.00540 6.29808 6.72896 6.76748 6.78623 Alpha virt. eigenvalues -- 6.79296 6.80926 6.84594 6.91845 6.96936 Alpha virt. eigenvalues -- 7.00761 7.02289 7.13839 7.19209 7.22771 Alpha virt. eigenvalues -- 7.23678 7.25309 23.62566 23.92394 23.97673 Alpha virt. eigenvalues -- 24.03813 24.08413 24.11662 24.19712 35.55217 Alpha virt. eigenvalues -- 49.92232 49.96584 50.00520 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 12.502415 -1.475856 1.273343 -2.989733 0.290413 -4.927937 2 C -1.475856 6.586422 -0.253644 1.524959 -0.793113 0.304423 3 C 1.273343 -0.253644 6.685143 -1.679588 0.375111 -0.971643 4 C -2.989733 1.524959 -1.679588 11.219281 -2.108034 1.225326 5 C 0.290413 -0.793113 0.375111 -2.108034 10.300916 -3.132883 6 C -4.927937 0.304423 -0.971643 1.225326 -3.132883 15.470941 7 N -0.113214 0.008255 0.011677 0.081134 -0.182455 0.246308 8 O 0.174111 -0.014276 -0.005824 -0.030665 -0.089905 -0.149433 9 O -0.029675 0.083916 0.008717 -0.049276 0.113541 -0.176503 10 C 0.761476 -0.083718 0.143331 -0.856268 0.004196 -0.986440 11 O 0.038274 -0.008899 0.096967 -0.153875 -0.074004 -0.015373 12 H 0.012445 -0.003783 0.006201 -0.001584 -0.039446 -0.101480 13 H 0.002017 0.023831 -0.045408 0.404705 -0.042103 -0.005746 14 H 0.023621 -0.076293 0.435912 -0.068471 0.039556 -0.015851 15 H -0.050900 0.413709 -0.066235 0.006498 0.012221 0.025410 16 H 0.563457 -0.043417 0.030630 -0.013453 0.013255 -0.203374 7 8 9 10 11 12 1 C -0.113214 0.174111 -0.029675 0.761476 0.038274 0.012445 2 C 0.008255 -0.014276 0.083916 -0.083718 -0.008899 -0.003783 3 C 0.011677 -0.005824 0.008717 0.143331 0.096967 0.006201 4 C 0.081134 -0.030665 -0.049276 -0.856268 -0.153875 -0.001584 5 C -0.182455 -0.089905 0.113541 0.004196 -0.074004 -0.039446 6 C 0.246308 -0.149433 -0.176503 -0.986440 -0.015373 -0.101480 7 N 6.570506 0.247500 0.286992 -0.169976 -0.001850 0.031463 8 O 0.247500 7.953891 -0.038896 0.132597 0.001456 -0.022475 9 O 0.286992 -0.038896 7.880012 0.046344 -0.000210 0.000193 10 C -0.169976 0.132597 0.046344 5.953566 0.433408 0.465856 11 O -0.001850 0.001456 -0.000210 0.433408 8.106659 -0.058737 12 H 0.031463 -0.022475 0.000193 0.465856 -0.058737 0.587911 13 H 0.000241 0.000032 0.000085 0.002088 0.008574 0.000535 14 H 0.000386 -0.000018 -0.000005 0.002471 0.000094 0.000028 15 H -0.000715 0.000067 0.000119 0.001145 0.000003 -0.000003 16 H -0.001372 0.000094 0.005812 0.001261 0.000012 0.000030 13 14 15 16 1 C 0.002017 0.023621 -0.050900 0.563457 2 C 0.023831 -0.076293 0.413709 -0.043417 3 C -0.045408 0.435912 -0.066235 0.030630 4 C 0.404705 -0.068471 0.006498 -0.013453 5 C -0.042103 0.039556 0.012221 0.013255 6 C -0.005746 -0.015851 0.025410 -0.203374 7 N 0.000241 0.000386 -0.000715 -0.001372 8 O 0.000032 -0.000018 0.000067 0.000094 9 O 0.000085 -0.000005 0.000119 0.005812 10 C 0.002088 0.002471 0.001145 0.001261 11 O 0.008574 0.000094 0.000003 0.000012 12 H 0.000535 0.000028 -0.000003 0.000030 13 H 0.522666 -0.004893 -0.000299 0.000064 14 H -0.004893 0.564036 -0.005105 -0.000295 15 H -0.000299 -0.005105 0.564125 -0.004788 16 H 0.000064 -0.000295 -0.004788 0.514540 Mulliken charges: 1 1 C -0.054256 2 C -0.192518 3 C -0.044691 4 C -0.510956 5 C 1.312734 6 C -0.585747 7 N -0.014880 8 O -0.158258 9 O -0.131165 10 C 0.148663 11 O -0.372498 12 H 0.122847 13 H 0.133610 14 H 0.104826 15 H 0.104745 16 H 0.137543 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083287 2 C -0.087772 3 C 0.060136 4 C -0.377346 5 C 1.312734 6 C -0.585747 7 N -0.014880 8 O -0.158258 9 O -0.131165 10 C 0.271510 11 O -0.372498 APT charges: 1 1 C -0.076806 2 C -0.020234 3 C 0.017528 4 C -0.067507 5 C -0.192292 6 C -0.000291 7 N 1.154768 8 O -0.631451 9 O -0.643083 10 C 0.864734 11 O -0.671619 12 H -0.010486 13 H 0.083390 14 H 0.049660 15 H 0.050889 16 H 0.092799 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015993 2 C 0.030654 3 C 0.067189 4 C 0.015884 5 C -0.192292 6 C -0.000291 7 N 1.154768 8 O -0.631451 9 O -0.643083 10 C 0.854248 11 O -0.671619 Electronic spatial extent (au): = 1596.0696 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9960 Y= -3.8072 Z= -0.4843 Tot= 4.8688 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.0875 YY= -64.7842 ZZ= -63.5497 XY= -6.6610 XZ= -0.1836 YZ= -3.2978 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9470 YY= 0.3563 ZZ= 1.5907 XY= -6.6610 XZ= -0.1836 YZ= -3.2978 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.1892 YYY= -40.0964 ZZZ= 0.0442 XYY= -12.4017 XXY= -8.2211 XXZ= 1.0825 XZZ= -8.4422 YZZ= 7.3655 YYZ= -0.9843 XYZ= 3.1946 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1045.3280 YYYY= -965.6498 ZZZZ= -85.4330 XXXY= -18.0303 XXXZ= -4.0800 YYYX= -56.5915 YYYZ= -6.2834 ZZZX= -0.7505 ZZZY= 2.2161 XXYY= -334.7199 XXZZ= -192.0807 YYZZ= -173.8833 XXYZ= -11.1968 YYXZ= 1.0820 ZZXY= 7.7719 N-N= 5.726242042800D+02 E-N=-2.431566481927D+03 KE= 5.482368049473D+02 Exact polarizability: 121.846 -1.913 126.074 2.830 2.015 56.642 Approx polarizability: 196.938 6.359 222.530 7.347 13.317 94.070 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 --- -2.8266 -0.0006 -0.0006 -0.0005 3.0106 5.1103 Low frequencies --- 45.9816 98.3574 122.4384 Diagonal vibrational polarizability: 12.9996457 15.3300759 53.9804780 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 -- 45.9816 98.3573 122.4383 Red. masses -- 11.3699 6.0045 4.6364 Frc consts -- 0.0142 0.0342 0.0410 IR Inten -- 3.2634 3.9105 1.9204 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 -0.01 0.04 -0.13 -0.01 0.03 0.26 2 6 -0.01 0.01 0.05 -0.01 0.03 -0.13 -0.01 0.02 0.13 3 6 -0.00 0.01 0.06 -0.02 0.04 0.02 -0.00 0.01 -0.20 4 6 -0.00 0.01 0.05 -0.03 0.04 0.15 -0.01 -0.00 -0.25 5 6 -0.00 0.01 0.07 -0.03 0.06 0.14 -0.01 0.02 -0.04 6 6 -0.00 0.01 0.05 -0.03 0.04 0.02 -0.01 0.03 0.11 7 7 -0.00 -0.00 0.02 -0.07 -0.06 0.00 -0.03 -0.02 -0.02 8 8 -0.06 -0.24 0.47 -0.16 -0.02 -0.13 -0.14 -0.02 -0.09 9 8 0.06 0.20 -0.45 -0.01 -0.18 0.13 0.07 -0.06 -0.12 10 6 -0.04 -0.00 0.06 0.07 0.09 0.19 0.03 0.05 0.13 11 8 0.07 0.00 -0.37 0.29 -0.02 -0.22 0.12 -0.03 0.10 12 1 -0.22 -0.01 0.49 -0.07 0.20 0.63 -0.02 0.15 0.35 13 1 -0.01 0.01 0.03 -0.04 0.06 0.23 -0.01 -0.01 -0.41 14 1 -0.01 0.01 0.07 -0.01 0.05 0.03 -0.00 -0.00 -0.38 15 1 -0.01 0.01 0.05 -0.01 0.03 -0.26 -0.01 0.03 0.24 16 1 -0.00 0.00 -0.01 -0.00 0.03 -0.24 -0.00 0.04 0.42 4 5 6 A A A Frequencies -- 194.7920 261.8296 295.7177 Red. masses -- 6.2724 5.9948 3.3751 Frc consts -- 0.1402 0.2421 0.1739 IR Inten -- 3.6573 2.7394 7.7980 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.12 0.09 -0.13 0.02 -0.03 -0.01 -0.07 2 6 0.01 -0.07 -0.19 0.16 0.05 0.04 -0.06 -0.07 0.09 3 6 0.02 -0.07 -0.19 0.06 0.16 -0.01 -0.03 -0.09 0.04 4 6 0.03 -0.05 0.14 -0.10 0.10 -0.03 0.04 -0.07 -0.09 5 6 0.03 -0.04 0.30 -0.15 -0.08 0.03 0.06 0.01 -0.03 6 6 0.03 -0.03 0.30 -0.05 -0.16 0.02 0.05 0.00 -0.08 7 7 0.05 0.05 0.04 -0.01 -0.01 -0.02 0.07 0.01 -0.04 8 8 -0.01 0.13 -0.15 0.22 0.10 -0.10 0.10 0.03 -0.05 9 8 0.11 0.07 -0.08 -0.18 0.17 -0.03 0.05 -0.00 0.04 10 6 -0.07 -0.08 0.02 -0.14 -0.07 0.15 -0.11 0.04 0.23 11 8 -0.18 0.07 -0.12 0.06 -0.21 -0.05 -0.12 0.13 -0.08 12 1 -0.06 -0.27 -0.14 -0.19 0.09 0.43 -0.32 -0.02 0.73 13 1 0.04 -0.05 0.12 -0.22 0.22 -0.05 0.10 -0.13 -0.12 14 1 0.02 -0.10 -0.45 0.10 0.28 -0.02 -0.05 -0.13 0.12 15 1 0.00 -0.08 -0.46 0.30 0.08 0.07 -0.10 -0.07 0.23 16 1 -0.00 -0.03 0.10 0.19 -0.24 0.02 -0.08 0.04 -0.11 7 8 9 A A A Frequencies -- 376.8835 401.5158 442.7564 Red. masses -- 7.6859 8.2543 3.6436 Frc consts -- 0.6432 0.7840 0.4208 IR Inten -- 2.9639 3.7369 2.6293 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.06 0.13 -0.10 0.01 -0.15 -0.04 0.08 0.19 2 6 -0.14 -0.05 -0.01 -0.12 0.07 -0.06 -0.05 0.06 -0.08 3 6 -0.24 0.04 -0.10 -0.14 0.11 0.16 0.01 0.01 -0.09 4 6 -0.22 0.07 0.11 -0.09 0.08 -0.13 0.06 0.03 0.20 5 6 -0.16 0.12 0.06 -0.09 -0.01 -0.08 0.05 -0.02 -0.15 6 6 -0.02 -0.05 -0.01 0.00 0.04 0.15 0.01 0.06 -0.19 7 7 0.15 -0.15 -0.05 0.17 0.09 0.12 0.03 0.06 -0.08 8 8 0.37 -0.12 -0.00 -0.02 0.10 0.01 0.01 -0.00 0.03 9 8 0.09 -0.11 -0.04 0.42 -0.06 -0.01 0.05 -0.02 0.04 10 6 0.02 0.22 -0.06 -0.16 -0.10 -0.03 -0.08 -0.09 0.04 11 8 0.10 0.12 0.01 0.00 -0.30 0.02 -0.04 -0.13 -0.01 12 1 0.13 0.32 -0.27 -0.13 0.05 0.03 -0.17 -0.05 0.31 13 1 -0.16 0.02 0.19 -0.11 0.08 -0.27 0.05 0.07 0.54 14 1 -0.23 0.09 -0.25 -0.14 0.11 0.39 -0.01 -0.06 -0.15 15 1 -0.06 -0.03 -0.04 -0.07 0.08 -0.13 -0.08 0.05 -0.10 16 1 -0.18 0.02 0.24 -0.12 0.03 -0.34 -0.05 0.10 0.53 10 11 12 A A A Frequencies -- 481.8240 572.4449 652.5981 Red. masses -- 4.0842 5.5373 5.9550 Frc consts -- 0.5586 1.0691 1.4943 IR Inten -- 2.4801 0.5226 11.1820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 -0.14 -0.13 0.14 0.09 0.22 0.33 0.02 2 6 -0.07 0.13 0.21 -0.14 0.19 -0.15 0.09 -0.10 0.00 3 6 -0.01 0.05 -0.17 -0.00 0.06 0.16 0.10 -0.17 0.05 4 6 0.05 0.06 -0.00 0.18 0.07 -0.12 -0.15 -0.18 -0.01 5 6 0.04 -0.01 0.29 0.14 -0.01 -0.01 -0.09 0.15 0.08 6 6 -0.01 0.05 -0.11 -0.00 0.07 0.19 -0.00 0.22 0.04 7 7 0.01 0.02 -0.09 -0.03 -0.15 -0.03 -0.02 -0.02 -0.07 8 8 0.04 -0.03 0.03 0.17 -0.11 -0.05 0.09 -0.03 0.01 9 8 0.00 -0.04 0.03 -0.17 -0.04 -0.04 -0.05 -0.03 -0.00 10 6 0.02 -0.14 0.02 0.04 -0.11 0.03 -0.17 0.06 -0.04 11 8 -0.02 -0.09 -0.02 -0.03 -0.03 0.00 -0.01 -0.16 0.01 12 1 0.11 -0.25 -0.30 -0.02 -0.18 0.14 -0.14 0.16 -0.06 13 1 0.03 0.07 -0.17 0.19 0.06 -0.31 -0.09 -0.26 -0.23 14 1 -0.03 -0.05 -0.44 -0.07 -0.16 0.29 0.16 0.02 -0.11 15 1 -0.09 0.14 0.47 -0.18 0.16 -0.46 -0.25 -0.19 -0.19 16 1 -0.07 0.07 -0.26 -0.15 0.16 -0.04 0.13 0.42 -0.15 13 14 15 A A A Frequencies -- 697.3588 710.5214 758.5593 Red. masses -- 4.7441 5.2596 2.0120 Frc consts -- 1.3593 1.5644 0.6821 IR Inten -- 7.7908 19.2922 44.7691 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.12 -0.02 0.13 -0.13 0.03 0.03 -0.03 2 6 -0.05 -0.07 0.16 -0.01 0.16 0.07 -0.01 -0.05 -0.09 3 6 -0.09 -0.01 -0.13 0.15 -0.05 -0.13 -0.05 -0.00 -0.02 4 6 0.14 0.10 0.15 -0.06 -0.11 0.10 0.02 0.03 -0.06 5 6 0.10 0.11 -0.17 -0.06 -0.11 -0.18 0.02 0.06 0.10 6 6 0.17 0.01 0.18 -0.19 0.03 0.09 0.06 0.02 -0.09 7 7 0.02 -0.10 0.10 -0.08 -0.11 0.23 0.01 -0.08 0.14 8 8 -0.04 -0.06 -0.07 0.12 0.08 -0.04 -0.02 -0.01 -0.06 9 8 -0.09 0.08 -0.01 0.05 -0.07 -0.11 -0.02 0.05 -0.03 10 6 -0.13 0.10 -0.09 0.09 -0.05 0.02 -0.03 -0.01 0.01 11 8 0.01 -0.10 0.03 -0.01 0.07 -0.00 0.00 -0.04 -0.01 12 1 -0.19 0.22 0.13 0.02 -0.07 0.16 0.03 -0.05 -0.15 13 1 0.27 -0.03 0.25 -0.20 0.06 0.52 0.07 -0.01 0.17 14 1 -0.11 -0.10 -0.37 0.14 -0.07 0.08 -0.06 0.03 0.50 15 1 0.02 -0.06 0.12 -0.21 0.14 0.44 -0.01 -0.01 0.52 16 1 -0.12 0.10 -0.49 0.10 0.01 -0.00 -0.02 0.12 0.56 16 17 18 A A A Frequencies -- 810.6645 832.5201 869.0853 Red. masses -- 2.3106 4.5467 9.8006 Frc consts -- 0.8947 1.8567 4.3614 IR Inten -- 17.1473 36.8395 23.3280 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.04 -0.13 -0.12 -0.01 -0.11 0.03 -0.00 2 6 -0.00 0.00 0.05 -0.04 0.10 -0.04 -0.07 0.28 -0.01 3 6 -0.02 0.01 0.09 0.21 -0.09 0.04 0.22 -0.07 0.01 4 6 -0.01 0.01 0.04 0.20 -0.02 0.01 -0.12 -0.17 0.00 5 6 0.01 0.01 0.01 -0.01 0.01 0.11 -0.10 -0.09 0.02 6 6 0.00 -0.01 -0.19 -0.07 -0.06 -0.06 -0.01 -0.06 -0.00 7 7 -0.01 -0.08 0.20 -0.07 0.01 0.03 0.36 -0.09 -0.01 8 8 -0.01 0.03 -0.05 0.04 0.08 0.04 -0.16 -0.31 -0.16 9 8 0.02 0.03 -0.05 0.02 -0.08 -0.04 0.03 0.35 0.17 10 6 0.02 -0.03 0.01 -0.22 0.26 -0.08 -0.03 0.08 -0.03 11 8 -0.00 0.00 -0.00 0.04 -0.06 0.01 0.02 0.03 0.01 12 1 0.01 -0.05 0.03 -0.13 0.47 -0.18 -0.01 0.14 -0.04 13 1 0.01 -0.04 -0.45 0.20 -0.03 -0.24 -0.32 0.03 0.01 14 1 -0.01 -0.02 -0.62 0.14 -0.36 -0.04 0.20 -0.17 -0.02 15 1 0.00 -0.03 -0.54 -0.10 0.09 0.08 -0.29 0.23 -0.04 16 1 -0.01 0.03 -0.09 0.01 -0.26 0.27 -0.01 -0.07 0.04 19 20 21 A A A Frequencies -- 906.0043 985.8007 1009.5948 Red. masses -- 1.4047 1.4066 1.4523 Frc consts -- 0.6794 0.8054 0.8722 IR Inten -- 3.8516 1.3526 0.8455 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.11 0.01 0.00 -0.11 0.00 0.01 0.05 2 6 0.01 -0.00 -0.05 -0.01 -0.01 0.09 -0.00 -0.01 -0.10 3 6 -0.02 0.01 0.05 -0.00 -0.00 0.05 0.01 0.00 0.10 4 6 -0.02 0.00 0.09 0.01 0.00 -0.08 0.01 0.00 -0.03 5 6 0.01 -0.00 -0.03 -0.00 -0.00 -0.01 -0.01 -0.01 -0.06 6 6 -0.00 0.00 0.07 0.00 0.01 0.04 0.01 -0.00 0.01 7 7 0.01 0.01 -0.04 0.00 0.01 -0.02 -0.00 0.00 0.00 8 8 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 9 8 -0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 10 6 0.03 -0.02 -0.03 -0.03 0.01 0.07 -0.03 0.01 0.11 11 8 -0.01 0.01 0.01 0.01 -0.00 -0.02 0.01 0.00 -0.03 12 1 -0.05 -0.01 0.19 0.11 -0.02 -0.30 0.17 -0.03 -0.44 13 1 0.00 -0.06 -0.56 0.00 0.05 0.48 -0.01 0.03 0.19 14 1 -0.01 0.01 -0.36 -0.00 -0.03 -0.26 0.01 -0.04 -0.55 15 1 0.01 0.02 0.32 -0.02 -0.04 -0.47 -0.03 0.02 0.56 16 1 0.03 0.01 0.61 0.02 0.02 0.58 -0.03 0.03 -0.29 22 23 24 A A A Frequencies -- 1021.3883 1060.3296 1097.6080 Red. masses -- 1.6120 2.3665 3.6509 Frc consts -- 0.9908 1.5676 2.5914 IR Inten -- 1.3227 0.1058 1.4598 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.12 -0.01 0.01 -0.18 -0.10 -0.01 2 6 0.00 -0.00 -0.03 0.00 0.21 -0.01 0.01 0.10 0.00 3 6 -0.00 0.01 0.08 -0.18 0.00 -0.00 0.12 0.03 -0.00 4 6 -0.01 -0.01 -0.10 -0.03 -0.15 0.00 -0.18 -0.15 0.01 5 6 0.01 0.01 0.09 0.04 -0.00 0.00 0.06 0.13 -0.02 6 6 -0.00 0.00 -0.01 0.05 -0.03 -0.00 0.28 -0.00 0.00 7 7 -0.00 -0.00 0.00 -0.02 0.00 -0.01 -0.05 0.01 0.01 8 8 0.00 0.01 0.00 -0.00 0.02 0.01 0.00 0.05 0.02 9 8 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.05 -0.06 -0.03 10 6 0.04 -0.01 -0.16 -0.03 0.03 0.01 0.01 -0.03 0.02 11 8 -0.01 -0.00 0.04 0.00 -0.01 -0.00 -0.01 -0.02 -0.00 12 1 -0.24 0.05 0.60 -0.01 0.02 -0.06 0.00 -0.15 -0.05 13 1 -0.04 0.06 0.55 0.30 -0.49 0.09 -0.14 -0.19 0.03 14 1 0.01 -0.01 -0.43 -0.25 -0.19 -0.01 0.24 0.42 -0.02 15 1 0.02 0.01 0.17 0.22 0.28 -0.00 0.27 0.15 -0.03 16 1 -0.00 -0.01 -0.03 0.44 -0.34 -0.02 -0.52 0.27 0.06 25 26 27 A A A Frequencies -- 1157.2395 1188.2135 1204.5014 Red. masses -- 2.1028 1.1833 2.1740 Frc consts -- 1.6592 0.9843 1.8584 IR Inten -- 16.4622 4.0392 54.5724 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.05 -0.00 -0.03 0.04 -0.01 -0.02 -0.09 0.01 2 6 -0.07 0.05 -0.00 0.08 0.01 0.00 0.01 0.02 -0.00 3 6 -0.01 -0.04 0.00 -0.04 -0.04 0.00 0.05 -0.11 0.01 4 6 -0.05 0.05 0.00 0.00 -0.00 0.00 -0.04 0.07 -0.00 5 6 -0.01 -0.11 0.01 0.01 -0.05 0.01 -0.04 0.25 -0.03 6 6 0.20 -0.11 -0.00 -0.03 0.00 0.00 -0.01 0.05 0.00 7 7 -0.02 0.01 -0.01 -0.00 0.00 0.00 0.01 -0.00 -0.00 8 8 -0.01 0.05 0.03 0.00 -0.01 -0.00 0.00 -0.00 -0.00 9 8 -0.02 -0.03 -0.02 0.01 0.00 0.00 -0.00 0.00 0.00 10 6 -0.00 0.02 -0.01 -0.01 0.02 -0.00 0.05 -0.08 0.02 11 8 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 12 1 -0.00 0.09 0.03 0.00 0.06 -0.01 0.01 -0.25 0.02 13 1 -0.48 0.49 -0.08 -0.12 0.12 -0.01 -0.17 0.21 -0.00 14 1 -0.13 -0.44 0.04 -0.15 -0.42 0.02 -0.12 -0.70 0.03 15 1 -0.43 -0.03 -0.01 0.71 0.15 -0.01 0.09 0.04 0.01 16 1 0.03 0.16 0.02 -0.32 0.36 -0.00 0.27 -0.41 -0.01 28 29 30 A A A Frequencies -- 1295.6286 1343.2632 1369.7830 Red. masses -- 1.7246 5.6169 11.3719 Frc consts -- 1.7057 5.9713 12.5715 IR Inten -- 20.7687 11.7370 210.6593 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.00 0.15 -0.17 0.01 0.05 -0.04 0.01 2 6 0.00 -0.03 0.00 -0.25 -0.07 -0.00 -0.03 -0.00 -0.00 3 6 -0.04 -0.02 -0.00 0.06 0.21 -0.01 0.02 0.04 -0.00 4 6 -0.04 -0.04 0.01 0.17 -0.21 0.02 0.02 -0.02 0.00 5 6 0.19 -0.05 0.01 -0.24 -0.07 0.01 -0.02 -0.01 -0.01 6 6 -0.02 0.10 -0.00 0.10 0.31 -0.01 -0.14 0.05 0.00 7 7 0.01 -0.01 0.01 -0.02 0.01 0.03 0.62 -0.17 -0.03 8 8 0.00 -0.01 -0.00 0.02 -0.03 -0.02 -0.16 0.33 0.16 9 8 -0.01 -0.01 -0.01 -0.02 -0.00 -0.01 -0.30 -0.21 -0.13 10 6 -0.04 0.06 -0.00 0.03 -0.04 0.00 -0.01 0.03 -0.00 11 8 0.01 -0.02 0.00 -0.02 0.02 -0.01 0.02 0.01 0.01 12 1 -0.05 -0.06 -0.07 0.12 0.29 0.06 -0.13 -0.38 -0.03 13 1 -0.53 0.45 -0.06 -0.31 0.28 -0.06 0.07 -0.07 -0.01 14 1 0.04 0.28 -0.01 -0.05 -0.17 0.01 -0.02 -0.08 -0.01 15 1 0.20 0.02 0.01 0.50 0.10 0.01 0.03 0.01 0.01 16 1 0.35 -0.44 0.00 0.05 -0.06 0.02 -0.15 0.19 -0.04 31 32 33 A A A Frequencies -- 1426.4338 1479.1961 1506.1615 Red. masses -- 1.2849 2.1290 2.4046 Frc consts -- 1.5404 2.7446 3.2140 IR Inten -- 31.8247 16.9431 3.5581 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.00 -0.01 0.12 -0.00 0.13 -0.10 0.00 2 6 0.02 0.00 0.00 -0.13 -0.01 -0.00 -0.01 0.10 -0.01 3 6 -0.00 -0.05 0.00 0.01 -0.15 0.01 -0.08 -0.07 0.00 4 6 -0.01 0.03 -0.00 0.08 0.05 -0.00 0.11 -0.10 0.01 5 6 0.00 0.01 0.01 -0.13 0.02 -0.01 0.04 0.16 -0.01 6 6 0.02 -0.00 -0.00 0.06 -0.10 0.00 -0.13 -0.08 0.00 7 7 0.04 0.01 0.01 -0.00 -0.04 -0.03 -0.01 -0.02 -0.02 8 8 -0.01 0.01 0.00 -0.01 0.03 0.02 -0.00 0.01 0.01 9 8 -0.03 -0.02 -0.01 0.01 0.01 0.01 0.02 0.02 0.01 10 6 0.05 -0.07 0.02 -0.00 -0.02 -0.01 0.00 -0.04 0.01 11 8 -0.06 -0.01 -0.02 0.03 0.02 0.01 -0.01 -0.01 -0.01 12 1 0.34 0.90 0.05 -0.08 -0.25 0.02 0.08 0.17 -0.01 13 1 0.04 -0.02 0.01 0.05 0.11 -0.01 -0.39 0.43 -0.04 14 1 0.04 0.09 -0.00 0.22 0.53 -0.03 0.05 0.42 -0.02 15 1 0.08 0.01 0.00 0.61 0.17 -0.00 -0.16 0.08 -0.01 16 1 0.11 -0.13 0.00 0.26 -0.15 0.01 -0.34 0.41 -0.01 34 35 36 A A A Frequencies -- 1570.2359 1610.6535 1639.5245 Red. masses -- 10.3554 5.5225 6.4389 Frc consts -- 15.0434 8.4409 10.1976 IR Inten -- 265.0512 29.2116 7.6277 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.00 -0.23 0.04 -0.00 0.12 -0.27 0.01 2 6 0.05 0.09 -0.00 0.37 0.06 0.00 0.02 0.16 -0.01 3 6 -0.07 -0.19 0.01 -0.19 -0.04 0.00 -0.04 -0.32 0.02 4 6 0.05 0.07 -0.00 0.22 -0.11 0.01 -0.11 0.26 -0.02 5 6 -0.11 -0.03 -0.00 -0.26 -0.03 -0.00 -0.02 -0.21 0.01 6 6 0.02 0.02 -0.01 0.14 0.10 -0.00 0.04 0.34 -0.01 7 7 0.16 0.58 0.28 0.00 -0.08 -0.03 -0.05 -0.12 -0.04 8 8 0.07 -0.26 -0.12 -0.01 0.04 0.02 0.00 0.03 0.01 9 8 -0.20 -0.21 -0.12 0.00 0.01 0.01 0.03 0.04 0.02 10 6 -0.02 0.01 -0.01 -0.02 -0.04 -0.01 0.03 0.05 0.00 11 8 0.03 0.02 0.01 0.04 0.04 0.01 -0.01 -0.01 -0.00 12 1 -0.15 -0.33 0.02 -0.06 -0.13 0.02 -0.02 -0.07 0.02 13 1 0.03 0.11 0.00 -0.18 0.31 -0.03 0.33 -0.17 0.01 14 1 0.09 0.36 -0.02 -0.16 0.14 -0.01 0.18 0.39 -0.02 15 1 -0.05 0.07 -0.00 -0.55 -0.16 0.00 -0.12 0.15 -0.01 16 1 -0.06 0.06 -0.01 0.01 -0.26 0.01 -0.33 0.20 -0.00 37 38 39 A A A Frequencies -- 1761.3874 3005.7658 3177.6979 Red. masses -- 10.0170 1.0870 1.0876 Frc consts -- 18.3105 5.7864 6.4704 IR Inten -- 228.2663 40.2316 2.1495 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 2 6 0.03 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.05 0.00 3 6 -0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.06 0.02 -0.00 4 6 0.07 -0.03 0.01 0.00 -0.00 -0.00 0.02 0.01 -0.00 5 6 -0.09 0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 0.01 -0.05 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 7 7 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 6 0.48 0.49 0.13 -0.07 0.03 -0.03 0.00 0.00 0.00 11 8 -0.34 -0.33 -0.09 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 0.17 -0.45 0.13 0.89 -0.28 0.35 0.00 -0.00 0.00 13 1 -0.04 0.10 -0.03 0.01 0.00 0.00 -0.20 -0.19 0.01 14 1 -0.01 0.05 -0.01 0.00 0.00 0.00 0.74 -0.22 0.02 15 1 -0.02 -0.02 -0.00 0.00 0.00 0.00 -0.13 0.55 -0.03 16 1 0.02 -0.02 0.00 -0.00 0.00 -0.00 -0.07 -0.07 0.00 40 41 42 A A A Frequencies -- 3191.1180 3199.4602 3217.0306 Red. masses -- 1.0915 1.0943 1.0932 Frc consts -- 6.5488 6.6002 6.6661 IR Inten -- 2.8876 4.5569 1.8732 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 -0.01 -0.01 0.00 -0.06 -0.06 0.00 2 6 0.01 -0.07 0.00 -0.00 0.02 -0.00 0.01 -0.02 0.00 3 6 0.04 -0.01 0.00 -0.04 0.01 -0.00 0.01 -0.00 0.00 4 6 -0.03 -0.03 0.00 -0.05 -0.05 0.00 0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 0.34 0.32 -0.02 0.60 0.58 -0.04 -0.03 -0.03 0.00 14 1 -0.40 0.11 -0.01 0.46 -0.14 0.01 -0.05 0.01 -0.00 15 1 -0.17 0.74 -0.04 0.05 -0.22 0.01 -0.05 0.21 -0.01 16 1 -0.13 -0.12 0.01 0.08 0.08 -0.00 0.72 0.65 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 151.02694 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1282.641011 1481.788999 2700.111909 X 0.992271 -0.124083 0.001554 Y 0.124091 0.992248 -0.006714 Z -0.000709 0.006855 0.999976 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06753 0.05845 0.03208 Rotational constants (GHZ): 1.40705 1.21795 0.66839 Zero-point vibrational energy 293383.4 (Joules/Mol) 70.12031 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.16 141.51 176.16 280.26 376.71 (Kelvin) 425.47 542.25 577.69 637.03 693.24 823.62 938.94 1003.34 1022.28 1091.40 1166.37 1197.81 1250.42 1303.54 1418.35 1452.58 1469.55 1525.58 1579.21 1665.01 1709.57 1733.01 1864.12 1932.66 1970.81 2052.32 2128.23 2167.03 2259.22 2317.37 2358.91 2534.24 4324.63 4572.00 4591.31 4603.31 4628.59 Zero-point correction= 0.111744 (Hartree/Particle) Thermal correction to Energy= 0.120617 Thermal correction to Enthalpy= 0.121562 Thermal correction to Gibbs Free Energy= 0.076722 Sum of electronic and zero-point Energies= -550.124308 Sum of electronic and thermal Energies= -550.115435 Sum of electronic and thermal Enthalpies= -550.114491 Sum of electronic and thermal Free Energies= -550.159330 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.689 32.584 94.373 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.947 Rotational 0.889 2.981 30.019 Vibrational 73.911 26.622 23.407 Vibration 1 0.595 1.979 4.983 Vibration 2 0.604 1.950 3.487 Vibration 3 0.610 1.930 3.062 Vibration 4 0.635 1.847 2.182 Vibration 5 0.669 1.743 1.650 Vibration 6 0.690 1.682 1.441 Vibration 7 0.747 1.519 1.052 Vibration 8 0.767 1.467 0.957 Vibration 9 0.802 1.377 0.818 Vibration 10 0.838 1.290 0.705 Vibration 11 0.929 1.091 0.500 Q Log10(Q) Ln(Q) Total Bot 0.513208D-35 -35.289707 -81.257553 Total V=0 0.128481D+17 16.108838 37.091971 Vib (Bot) 0.867512D-49 -49.061725 -112.968795 Vib (Bot) 1 0.449745D+01 0.652967 1.503511 Vib (Bot) 2 0.208721D+01 0.319566 0.735827 Vib (Bot) 3 0.166811D+01 0.222225 0.511692 Vib (Bot) 4 0.102564D+01 0.010997 0.025321 Vib (Bot) 5 0.741155D+00 -0.130091 -0.299546 Vib (Bot) 6 0.644643D+00 -0.190681 -0.439059 Vib (Bot) 7 0.480781D+00 -0.318053 -0.732344 Vib (Bot) 8 0.443415D+00 -0.353190 -0.813249 Vib (Bot) 9 0.389584D+00 -0.409398 -0.942675 Vib (Bot) 10 0.346567D+00 -0.460212 -1.059678 Vib (Bot) 11 0.268206D+00 -0.571531 -1.315999 Vib (V=0) 0.217180D+03 2.336821 5.380729 Vib (V=0) 1 0.502516D+01 0.701150 1.614458 Vib (V=0) 2 0.264626D+01 0.422633 0.973148 Vib (V=0) 3 0.224143D+01 0.350526 0.807116 Vib (V=0) 4 0.164103D+01 0.215116 0.495323 Vib (V=0) 5 0.139404D+01 0.144276 0.332207 Vib (V=0) 6 0.131582D+01 0.119197 0.274461 Vib (V=0) 7 0.119365D+01 0.076877 0.177016 Vib (V=0) 8 0.116829D+01 0.067552 0.155545 Vib (V=0) 9 0.113386D+01 0.054559 0.125626 Vib (V=0) 10 0.110837D+01 0.044683 0.102887 Vib (V=0) 11 0.106739D+01 0.028324 0.065219 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.729517D+08 7.863036 18.105308 Rotational 0.810928D+06 5.908982 13.605934 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001813 0.000005555 0.000003762 2 6 0.000000727 -0.000006892 0.000005460 3 6 -0.000005840 -0.000001476 0.000002949 4 6 0.000004679 0.000003803 -0.000007415 5 6 -0.000000687 -0.000002119 0.000008755 6 6 0.000005804 0.000004417 -0.000017076 7 7 -0.000017892 -0.000021924 0.000002162 8 8 0.000012680 0.000008295 0.000000632 9 8 0.000009948 0.000008755 0.000003943 10 6 -0.000006004 -0.000008202 0.000003372 11 8 0.000000225 0.000005626 -0.000002624 12 1 -0.000002471 0.000007616 -0.000006978 13 1 -0.000000260 -0.000000993 0.000000697 14 1 0.000001112 -0.000000879 0.000000174 15 1 -0.000000701 0.000000389 0.000000246 16 1 0.000000491 -0.000001970 0.000001942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021924 RMS 0.000006760 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019467 RMS 0.000005755 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 --- 0.00175 0.00587 0.01522 0.01719 0.01767 Eigenvalues --- 0.02028 0.02188 0.02450 0.02578 0.02718 Eigenvalues --- 0.02797 0.07619 0.10959 0.11348 0.11437 Eigenvalues --- 0.12296 0.12426 0.13934 0.17062 0.18592 Eigenvalues --- 0.19333 0.19556 0.21907 0.23156 0.23451 Eigenvalues --- 0.26534 0.29520 0.31857 0.35507 0.35789 Eigenvalues --- 0.36024 0.36119 0.36786 0.38281 0.42129 Eigenvalues --- 0.44464 0.46015 0.49571 0.50808 0.56681 Eigenvalues --- 0.75561 0.84402 Angle between quadratic step and forces= 71.74 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009996 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62343 0.00001 0.00000 0.00001 0.00001 2.62344 R2 2.62158 0.00001 0.00000 0.00001 0.00001 2.62159 R3 2.04235 -0.00000 0.00000 -0.00000 -0.00000 2.04234 R4 2.63020 -0.00000 0.00000 -0.00001 -0.00001 2.63020 R5 2.04607 0.00000 0.00000 0.00000 0.00000 2.04607 R6 2.62235 0.00001 0.00000 0.00001 0.00001 2.62236 R7 2.04659 0.00000 0.00000 -0.00000 -0.00000 2.04659 R8 2.63889 -0.00000 0.00000 -0.00002 -0.00002 2.63887 R9 2.04564 0.00000 0.00000 0.00000 0.00000 2.04564 R10 2.64616 -0.00001 0.00000 0.00000 0.00000 2.64616 R11 2.83444 -0.00001 0.00000 -0.00001 -0.00001 2.83443 R12 2.78901 -0.00001 0.00000 -0.00003 -0.00003 2.78898 R13 2.31772 0.00001 0.00000 0.00003 0.00003 2.31775 R14 2.31189 -0.00001 0.00000 -0.00003 -0.00003 2.31186 R15 2.28199 0.00000 0.00000 0.00000 0.00000 2.28200 R16 2.07678 0.00000 0.00000 0.00000 0.00000 2.07679 A1 2.08023 0.00000 0.00000 0.00001 0.00001 2.08024 A2 2.12173 -0.00000 0.00000 -0.00002 -0.00002 2.12171 A3 2.08111 0.00000 0.00000 0.00001 0.00001 2.08111 A4 2.09378 -0.00000 0.00000 -0.00000 -0.00000 2.09378 A5 2.08796 -0.00000 0.00000 -0.00001 -0.00001 2.08795 A6 2.10144 0.00000 0.00000 0.00001 0.00001 2.10145 A7 2.09595 -0.00000 0.00000 -0.00001 -0.00001 2.09594 A8 2.09572 0.00000 0.00000 0.00001 0.00001 2.09573 A9 2.09149 -0.00000 0.00000 -0.00000 -0.00000 2.09149 A10 2.11607 -0.00000 0.00000 -0.00000 -0.00000 2.11607 A11 2.11454 -0.00000 0.00000 -0.00001 -0.00001 2.11453 A12 2.05254 0.00000 0.00000 0.00001 0.00001 2.05255 A13 2.04809 0.00001 0.00000 0.00002 0.00002 2.04812 A14 2.04693 0.00001 0.00000 0.00004 0.00004 2.04697 A15 2.18559 -0.00002 0.00000 -0.00005 -0.00005 2.18553 A16 2.13202 -0.00000 0.00000 -0.00003 -0.00003 2.13199 A17 2.03783 0.00002 0.00000 0.00003 0.00003 2.03786 A18 2.11262 -0.00002 0.00000 -0.00001 -0.00001 2.11262 A19 2.05086 -0.00001 0.00000 -0.00004 -0.00004 2.05083 A20 2.05163 0.00001 0.00000 0.00003 0.00003 2.05166 A21 2.18056 0.00000 0.00000 0.00001 0.00001 2.18056 A22 2.12586 0.00000 0.00000 0.00000 0.00000 2.12587 A23 2.04339 -0.00000 0.00000 0.00000 0.00000 2.04339 A24 2.11308 0.00000 0.00000 0.00000 0.00000 2.11308 D1 -0.01088 0.00000 0.00000 0.00003 0.00003 -0.01085 D2 3.12618 -0.00000 0.00000 -0.00003 -0.00003 3.12614 D3 -3.13567 -0.00000 0.00000 -0.00002 -0.00002 -3.13569 D4 0.00139 -0.00000 0.00000 -0.00008 -0.00008 0.00131 D5 0.02179 -0.00000 0.00000 -0.00003 -0.00003 0.02176 D6 -3.07963 -0.00000 0.00000 -0.00004 -0.00004 -3.07967 D7 -3.13621 -0.00000 0.00000 0.00002 0.00002 -3.13619 D8 0.04555 0.00000 0.00000 0.00001 0.00001 0.04556 D9 -0.00692 -0.00000 0.00000 -0.00001 -0.00001 -0.00693 D10 -3.14053 -0.00000 0.00000 -0.00003 -0.00003 -3.14056 D11 3.13924 0.00000 0.00000 0.00005 0.00005 3.13929 D12 0.00563 0.00000 0.00000 0.00003 0.00003 0.00566 D13 0.01467 -0.00000 0.00000 -0.00001 -0.00001 0.01465 D14 -3.11801 -0.00000 0.00000 0.00000 0.00000 -3.11801 D15 -3.13488 0.00000 0.00000 0.00001 0.00001 -3.13488 D16 0.01563 0.00000 0.00000 0.00002 0.00002 0.01565 D17 -0.00426 0.00000 0.00000 0.00002 0.00002 -0.00424 D18 -3.07286 -0.00000 0.00000 -0.00007 -0.00007 -3.07293 D19 3.12872 -0.00000 0.00000 0.00000 0.00000 3.12873 D20 0.06012 -0.00000 0.00000 -0.00009 -0.00009 0.06004 D21 -0.01413 0.00000 0.00000 0.00000 0.00000 -0.01413 D22 3.08559 0.00000 0.00000 0.00002 0.00002 3.08561 D23 3.04803 0.00000 0.00000 0.00011 0.00011 3.04814 D24 -0.13543 0.00000 0.00000 0.00012 0.00012 -0.13531 D25 -0.35037 -0.00000 0.00000 0.00017 0.00017 -0.35020 D26 2.74717 0.00001 0.00000 0.00034 0.00034 2.74751 D27 2.87061 -0.00001 0.00000 0.00007 0.00007 2.87067 D28 -0.31504 0.00001 0.00000 0.00024 0.00024 -0.31480 D29 2.60655 0.00000 0.00000 -0.00015 -0.00015 2.60641 D30 -0.51844 0.00000 0.00000 -0.00010 -0.00010 -0.51854 D31 -0.49534 0.00000 0.00000 -0.00016 -0.00016 -0.49551 D32 2.66285 0.00000 0.00000 -0.00011 -0.00011 2.66273 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000560 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-4.511104D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3883 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3873 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0808 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3918 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0827 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3877 -DE/DX = 0.0 ! ! R7 R(3,14) 1.083 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3964 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0825 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4003 -DE/DX = 0.0 ! ! R11 R(5,10) 1.4999 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4759 -DE/DX = 0.0 ! ! R13 R(7,8) 1.2265 -DE/DX = 0.0 ! ! R14 R(7,9) 1.2234 -DE/DX = 0.0 ! ! R15 R(10,11) 1.2076 -DE/DX = 0.0 ! ! R16 R(10,12) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.1884 -DE/DX = 0.0 ! ! A2 A(2,1,16) 121.5662 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.2386 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9648 -DE/DX = 0.0 ! ! A5 A(1,2,15) 119.6311 -DE/DX = 0.0 ! ! A6 A(3,2,15) 120.4036 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0891 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.0757 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.8336 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.2419 -DE/DX = 0.0 ! ! A11 A(3,4,13) 121.1543 -DE/DX = 0.0 ! ! A12 A(5,4,13) 117.6019 -DE/DX = 0.0 ! ! A13 A(4,5,6) 117.3471 -DE/DX = 0.0 ! ! A14 A(4,5,10) 117.2803 -DE/DX = 0.0 ! ! A15 A(6,5,10) 125.225 -DE/DX = 0.0 ! ! A16 A(1,6,5) 122.1558 -DE/DX = 0.0 ! ! A17 A(1,6,7) 116.7589 -DE/DX = 0.0 ! ! A18 A(5,6,7) 121.0444 -DE/DX = 0.0 ! ! A19 A(6,7,8) 117.5058 -DE/DX = 0.0 ! ! A20 A(6,7,9) 117.55 -DE/DX = 0.0 ! ! A21 A(8,7,9) 124.9366 -DE/DX = 0.0 ! ! A22 A(5,10,11) 121.803 -DE/DX = 0.0 ! ! A23 A(5,10,12) 117.0775 -DE/DX = 0.0 ! ! A24 A(11,10,12) 121.0704 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.6236 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 179.1167 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -179.6607 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) 0.0796 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.2484 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -176.4498 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) -179.6918 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 2.6099 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.3965 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -179.9393 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) 179.8653 -DE/DX = 0.0 ! ! D12 D(15,2,3,14) 0.3224 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8405 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) -178.6487 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) -179.6155 -DE/DX = 0.0 ! ! D16 D(14,3,4,13) 0.8953 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) -0.2441 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) -176.0618 -DE/DX = 0.0 ! ! D19 D(13,4,5,6) 179.2626 -DE/DX = 0.0 ! ! D20 D(13,4,5,10) 3.4449 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -0.8097 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 176.7914 -DE/DX = 0.0 ! ! D23 D(10,5,6,1) 174.6392 -DE/DX = 0.0 ! ! D24 D(10,5,6,7) -7.7597 -DE/DX = 0.0 ! ! D25 D(4,5,10,11) -20.0745 -DE/DX = 0.0 ! ! D26 D(4,5,10,12) 157.4012 -DE/DX = 0.0 ! ! D27 D(6,5,10,11) 164.4738 -DE/DX = 0.0 ! ! D28 D(6,5,10,12) -18.0505 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) 149.3445 -DE/DX = 0.0 ! ! D30 D(1,6,7,9) -29.7046 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) -28.3811 -DE/DX = 0.0 ! ! D32 D(5,6,7,9) 152.5698 -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 0.191554D+01 0.486882D+01 0.162406D+02 x -0.109353D+01 -0.277947D+01 -0.927133D+01 y -0.279061D+00 -0.709304D+00 -0.236598D+01 z 0.154778D+01 0.393406D+01 0.131226D+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 0.101521D+03 0.150438D+02 0.167385D+02 aniso 0.677668D+02 0.100420D+02 0.111732D+02 xx 0.124326D+03 0.184232D+02 0.204986D+02 yx 0.577772D+01 0.856170D+00 0.952618D+00 yy 0.569520D+02 0.843942D+01 0.939012D+01 zx -0.269618D+01 -0.399532D+00 -0.444540D+00 zy 0.298036D+00 0.441644D-01 0.491395D-01 zz 0.123284D+03 0.182687D+02 0.203267D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00008291 -0.00011915 -0.00013780 6 1.49764366 0.38245032 2.11961204 6 4.11552235 0.46883798 1.88039989 6 5.23173205 0.15754351 -0.47201738 6 3.77407434 -0.21306370 -2.64033894 6 1.14522043 -0.26758840 -2.34316838 7 -0.54644883 -0.51676546 -4.54651469 8 0.21116784 0.30665475 -6.57624629 8 -2.61137447 -1.49827017 -4.20364746 6 5.15556223 -0.70139826 -5.06666989 8 7.34764929 -0.12849152 -5.33875037 1 4.10914373 -1.68057947 -6.56974814 1 7.26569425 0.17797248 -0.68935424 1 5.28713041 0.76525146 3.53207014 1 0.61678411 0.62003655 3.95101888 1 -2.03720222 -0.06551669 0.12779345 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.191554D+01 0.486882D+01 0.162406D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.191554D+01 0.486882D+01 0.162406D+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 0.101521D+03 0.150438D+02 0.167385D+02 aniso 0.677668D+02 0.100420D+02 0.111732D+02 xx 0.120869D+03 0.179109D+02 0.199286D+02 yx 0.758391D+01 0.112382D+01 0.125042D+01 yy 0.580990D+02 0.860939D+01 0.957924D+01 zx -0.241371D+01 -0.357675D+00 -0.397967D+00 zy 0.691251D+01 0.102433D+01 0.113972D+01 zz 0.125594D+03 0.186111D+02 0.207076D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C7H5N1O3\ESSELMAN\12-Ma y-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C7H5O3N 2-nitrobenzaldehyde isomer 2\\0,1\C,0.000080494 6,-0.0000537067,-0.0000430568\C,0.0000387693,0.000148235,1.3882164986\ C,1.205816982,0.0000442764,2.0834351316\C,2.4082455488,-0.0085695643,1 .3907864687\C,2.4399788947,0.0002575348,-0.0052648308\C,1.2111553208,0 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REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 54 minutes 45.4 seconds. Elapsed time: 0 days 0 hours 3 minutes 27.0 seconds. File lengths (MBytes): RWF= 164 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Tue May 12 07:27:17 2026.