Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262424/Gau-388774.inp" -scrdir="/scratch/webmo-1704971/262424/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 388775. 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 28-May-2025 ****************************************** %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 3-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 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 O 8 B8 5 A7 6 D6 0 H 8 B9 5 A8 6 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 H 2 B12 1 A11 6 D10 0 N 1 B13 2 A12 3 D11 0 O 14 B14 1 A13 2 D12 0 O 14 B15 1 A14 2 D13 0 Variables: B1 1.39225 B2 1.38776 B3 1.39102 B4 1.39551 B5 1.3819 B6 1.08102 B7 1.48425 B8 1.20675 B9 1.10945 B10 1.0847 B11 1.08243 B12 1.08055 B13 1.47979 B14 1.22256 B15 1.22479 A1 118.84892 A2 119.86567 A3 120.53963 A4 122.29099 A5 121.11227 A6 120.24374 A7 124.46572 A8 114.68199 A9 119.40509 A10 120.34846 A11 119.40383 A12 118.70012 A13 117.57564 A14 117.41814 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 0. D8 180. D9 180. D10 180. D11 180. D12 180. D13 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3923 estimate D2E/DX2 ! ! R2 R(1,6) 1.3819 estimate D2E/DX2 ! ! R3 R(1,14) 1.4798 estimate D2E/DX2 ! ! R4 R(2,3) 1.3878 estimate D2E/DX2 ! ! R5 R(2,13) 1.0805 estimate D2E/DX2 ! ! R6 R(3,4) 1.391 estimate D2E/DX2 ! ! R7 R(3,12) 1.0824 estimate D2E/DX2 ! ! R8 R(4,5) 1.3955 estimate D2E/DX2 ! ! R9 R(4,11) 1.0847 estimate D2E/DX2 ! ! R10 R(5,6) 1.396 estimate D2E/DX2 ! ! R11 R(5,8) 1.4842 estimate D2E/DX2 ! ! R12 R(6,7) 1.081 estimate D2E/DX2 ! ! R13 R(8,9) 1.2067 estimate D2E/DX2 ! ! R14 R(8,10) 1.1095 estimate D2E/DX2 ! ! R15 R(14,15) 1.2226 estimate D2E/DX2 ! ! R16 R(14,16) 1.2248 estimate D2E/DX2 ! ! A1 A(2,1,6) 122.291 estimate D2E/DX2 ! ! A2 A(2,1,14) 118.7001 estimate D2E/DX2 ! ! A3 A(6,1,14) 119.0089 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.8489 estimate D2E/DX2 ! ! A5 A(1,2,13) 119.4038 estimate D2E/DX2 ! ! A6 A(3,2,13) 121.7472 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.8657 estimate D2E/DX2 ! ! A8 A(2,3,12) 119.7859 estimate D2E/DX2 ! ! A9 A(4,3,12) 120.3485 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.5396 estimate D2E/DX2 ! ! A11 A(3,4,11) 120.0553 estimate D2E/DX2 ! ! A12 A(5,4,11) 119.4051 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.005 estimate D2E/DX2 ! ! A14 A(4,5,8) 119.7512 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.2437 estimate D2E/DX2 ! ! A16 A(1,6,5) 118.4498 estimate D2E/DX2 ! ! A17 A(1,6,7) 121.1123 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.438 estimate D2E/DX2 ! ! A19 A(5,8,9) 124.4657 estimate D2E/DX2 ! ! A20 A(5,8,10) 114.682 estimate D2E/DX2 ! ! A21 A(9,8,10) 120.8523 estimate D2E/DX2 ! ! A22 A(1,14,15) 117.5756 estimate D2E/DX2 ! ! A23 A(1,14,16) 117.4181 estimate D2E/DX2 ! ! A24 A(15,14,16) 125.0062 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 180.0 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(14,1,2,13) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(14,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(14,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(2,1,14,15) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,14,16) 0.0 estimate D2E/DX2 ! ! D11 D(6,1,14,15) 0.0 estimate D2E/DX2 ! ! D12 D(6,1,14,16) 180.0 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D14 D(1,2,3,12) 180.0 estimate D2E/DX2 ! ! D15 D(13,2,3,4) 180.0 estimate D2E/DX2 ! ! D16 D(13,2,3,12) 0.0 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D18 D(2,3,4,11) 180.0 estimate D2E/DX2 ! ! D19 D(12,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(12,3,4,11) 0.0 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D22 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D23 D(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D24 D(11,4,5,8) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D27 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D28 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D29 D(4,5,8,9) 0.0 estimate D2E/DX2 ! ! D30 D(4,5,8,10) 180.0 estimate D2E/DX2 ! ! D31 D(6,5,8,9) 180.0 estimate D2E/DX2 ! ! D32 D(6,5,8,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 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 1.392252 3 6 0 1.215530 0.000000 2.061847 4 6 0 2.404280 0.000000 1.339491 5 6 0 2.386116 0.000000 -0.055905 6 6 0 1.168184 0.000000 -0.738238 7 1 0 1.145946 0.000000 -1.819028 8 6 0 3.665027 0.000000 -0.809152 9 8 0 4.758381 0.000000 -0.298446 10 1 0 3.552620 0.000000 -1.912895 11 1 0 3.356093 0.000000 1.859715 12 1 0 1.233230 0.000000 3.144129 13 1 0 -0.941350 0.000000 1.922758 14 7 0 -1.297987 0.000000 -0.710631 15 8 0 -1.273995 0.000000 -1.932953 16 8 0 -2.314795 0.000000 -0.027834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392252 0.000000 3 C 2.393476 1.387758 0.000000 4 C 2.752235 2.404859 1.391016 0.000000 5 C 2.386771 2.791184 2.419741 1.395514 0.000000 6 C 1.381901 2.429741 2.800486 2.417621 1.396043 7 H 2.149897 3.409620 3.881499 3.399948 2.155603 8 C 3.753285 4.275348 3.773946 2.491214 1.484249 9 O 4.767731 5.049817 4.257086 2.867862 2.384632 10 H 4.034883 4.852330 4.610919 3.449160 2.192976 11 H 3.836913 3.388493 2.150086 1.084704 2.147198 12 H 3.377337 2.142413 1.082427 2.151297 3.401377 13 H 2.140827 1.080545 2.161360 3.396092 3.871323 14 N 1.479786 2.471211 3.742245 4.231994 3.741828 15 O 2.315032 3.560906 4.707034 4.923271 4.113359 16 O 2.314963 2.715681 4.102434 4.913171 4.700995 6 7 8 9 10 6 C 0.000000 7 H 1.081019 0.000000 8 C 2.497850 2.713967 0.000000 9 O 3.617034 3.919420 1.206749 0.000000 10 H 2.658074 2.408504 1.109453 2.015020 0.000000 11 H 3.396515 4.291609 2.686688 2.573727 3.777726 12 H 3.882913 4.963925 4.641343 4.927273 5.563548 13 H 3.395738 4.284597 5.355562 6.117245 5.908300 14 N 2.466325 2.683534 4.963992 6.070378 4.997383 15 O 2.718746 2.422621 5.065261 6.249894 4.826657 16 O 3.554690 3.896808 6.030650 7.078351 6.162794 11 12 13 14 15 11 H 0.000000 12 H 2.481183 0.000000 13 H 4.297906 2.494103 0.000000 14 N 5.316685 4.611533 2.657429 0.000000 15 O 5.985153 5.662415 3.870034 1.222558 0.000000 16 O 5.976774 4.759184 2.385616 1.224790 2.170886 16 16 O 0.000000 Stoichiometry C7H5NO3 Framework group CS[SG(C7H5NO3)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.899968 -0.285946 -0.000000 2 6 0 -0.491222 -1.616844 -0.000000 3 6 0 0.867327 -1.900069 0.000000 4 6 0 1.791617 -0.860544 0.000000 5 6 0 1.364584 0.468028 0.000000 6 6 0 0.000000 0.762723 -0.000000 7 1 0 -0.338563 1.789357 -0.000000 8 6 0 2.365994 1.563551 0.000000 9 8 0 3.561103 1.396345 0.000000 10 1 0 1.934497 2.585655 0.000000 11 1 0 2.854218 -1.078404 0.000000 12 1 0 1.201990 -2.929461 0.000000 13 1 0 -1.235340 -2.400340 -0.000000 14 7 0 -2.349388 0.012298 -0.000000 15 8 0 -2.685310 1.187800 -0.000000 16 8 0 -3.120928 -0.938931 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5679193 0.6866271 0.5417661 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 256 symmetry adapted cartesian basis functions of A' symmetry. There are 93 symmetry adapted cartesian basis functions of A" symmetry. There are 234 symmetry adapted basis functions of A' symmetry. There are 93 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 557.8362405307 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= 1.92D-06 NBF= 234 93 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 234 93 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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 of the initial guess is 1-A'. 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) = -550.244672857 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0037 ********************************************************************** 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 -- -19.17911 -19.17847 -19.14710 -14.57362 -10.28610 Alpha occ. eigenvalues -- -10.26423 -10.23252 -10.23018 -10.22582 -10.22454 Alpha occ. eigenvalues -- -10.22171 -1.25511 -1.08242 -1.07785 -0.92305 Alpha occ. eigenvalues -- -0.83735 -0.81268 -0.72974 -0.69173 -0.64823 Alpha occ. eigenvalues -- -0.60058 -0.57258 -0.56002 -0.54455 -0.53659 Alpha occ. eigenvalues -- -0.51893 -0.49535 -0.47944 -0.46310 -0.44376 Alpha occ. eigenvalues -- -0.41566 -0.40769 -0.40505 -0.33978 -0.33686 Alpha occ. eigenvalues -- -0.32059 -0.31083 -0.30695 -0.28941 Alpha virt. eigenvalues -- -0.12008 -0.09741 -0.04373 -0.00859 0.00308 Alpha virt. eigenvalues -- 0.00448 0.02015 0.02465 0.03616 0.03976 Alpha virt. eigenvalues -- 0.04922 0.06410 0.06752 0.07364 0.07710 Alpha virt. eigenvalues -- 0.09419 0.10652 0.10770 0.11855 0.12075 Alpha virt. eigenvalues -- 0.12272 0.12600 0.12811 0.14029 0.14695 Alpha virt. eigenvalues -- 0.15340 0.16166 0.16912 0.17083 0.17465 Alpha virt. eigenvalues -- 0.17711 0.19007 0.19347 0.20167 0.20226 Alpha virt. eigenvalues -- 0.20584 0.20774 0.22199 0.22935 0.23153 Alpha virt. eigenvalues -- 0.24192 0.24720 0.25212 0.25762 0.26203 Alpha virt. eigenvalues -- 0.26731 0.27528 0.28437 0.28895 0.29888 Alpha virt. eigenvalues -- 0.30492 0.30774 0.31905 0.33098 0.33283 Alpha virt. eigenvalues -- 0.35978 0.37795 0.38097 0.39425 0.40685 Alpha virt. eigenvalues -- 0.42975 0.43437 0.45117 0.45598 0.46741 Alpha virt. eigenvalues -- 0.48827 0.49285 0.49893 0.50324 0.51274 Alpha virt. eigenvalues -- 0.51523 0.53222 0.54209 0.57043 0.57347 Alpha virt. eigenvalues -- 0.58935 0.59070 0.59499 0.60442 0.60476 Alpha virt. eigenvalues -- 0.62827 0.63684 0.65446 0.66516 0.67261 Alpha virt. eigenvalues -- 0.67838 0.69428 0.71243 0.71987 0.74023 Alpha virt. eigenvalues -- 0.74260 0.76025 0.77292 0.77941 0.78221 Alpha virt. eigenvalues -- 0.79163 0.79261 0.82650 0.83289 0.84545 Alpha virt. eigenvalues -- 0.85138 0.87632 0.88252 0.90266 0.93787 Alpha virt. eigenvalues -- 0.97928 0.98039 0.98778 1.02698 1.03464 Alpha virt. eigenvalues -- 1.04177 1.05507 1.06126 1.06553 1.10945 Alpha virt. eigenvalues -- 1.11039 1.11288 1.11982 1.14027 1.14093 Alpha virt. eigenvalues -- 1.15034 1.16908 1.18104 1.20140 1.20997 Alpha virt. eigenvalues -- 1.22420 1.24959 1.26072 1.26755 1.28478 Alpha virt. eigenvalues -- 1.28907 1.30123 1.31142 1.32277 1.32923 Alpha virt. eigenvalues -- 1.35992 1.39488 1.44555 1.47369 1.48545 Alpha virt. eigenvalues -- 1.49957 1.51885 1.53849 1.58393 1.58858 Alpha virt. eigenvalues -- 1.59551 1.62627 1.63135 1.64852 1.68371 Alpha virt. eigenvalues -- 1.68744 1.70802 1.73264 1.74390 1.74877 Alpha virt. eigenvalues -- 1.78761 1.83020 1.83679 1.87014 1.87882 Alpha virt. eigenvalues -- 1.87919 1.89406 1.91625 2.01600 2.02545 Alpha virt. eigenvalues -- 2.05990 2.09217 2.14903 2.16548 2.25382 Alpha virt. eigenvalues -- 2.26328 2.33657 2.36939 2.46093 2.51432 Alpha virt. eigenvalues -- 2.52299 2.57432 2.59193 2.59337 2.60217 Alpha virt. eigenvalues -- 2.66096 2.67693 2.68318 2.69750 2.73694 Alpha virt. eigenvalues -- 2.74352 2.79060 2.79416 2.80859 2.81522 Alpha virt. eigenvalues -- 2.84973 2.85333 2.88758 2.90864 3.04794 Alpha virt. eigenvalues -- 3.05080 3.05906 3.08454 3.10727 3.11943 Alpha virt. eigenvalues -- 3.15515 3.20908 3.23652 3.23686 3.25889 Alpha virt. eigenvalues -- 3.28382 3.29912 3.31841 3.35772 3.37974 Alpha virt. eigenvalues -- 3.40425 3.42521 3.42802 3.43648 3.47542 Alpha virt. eigenvalues -- 3.50732 3.53454 3.53777 3.55527 3.55976 Alpha virt. eigenvalues -- 3.57520 3.58853 3.61183 3.62991 3.63228 Alpha virt. eigenvalues -- 3.71867 3.73395 3.76121 3.77114 3.77920 Alpha virt. eigenvalues -- 3.86382 3.87843 3.88681 3.89510 3.92740 Alpha virt. eigenvalues -- 3.97307 3.99429 4.08269 4.11842 4.16213 Alpha virt. eigenvalues -- 4.29932 4.42259 4.52891 4.59321 4.63253 Alpha virt. eigenvalues -- 4.76178 4.79634 4.81114 4.84689 4.99353 Alpha virt. eigenvalues -- 5.00752 5.01896 5.02434 5.04086 5.09544 Alpha virt. eigenvalues -- 5.22156 5.27228 5.47201 5.50135 5.97630 Alpha virt. eigenvalues -- 6.03021 6.32498 6.70511 6.72492 6.76787 Alpha virt. eigenvalues -- 6.79904 6.82628 6.84597 6.90622 6.94286 Alpha virt. eigenvalues -- 6.98953 7.02838 7.15687 7.19552 7.23167 Alpha virt. eigenvalues -- 7.24754 7.28154 23.64268 23.92587 23.98027 Alpha virt. eigenvalues -- 24.05956 24.08135 24.14592 24.17958 35.54746 Alpha virt. eigenvalues -- 49.93189 49.97606 50.04290 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 13.067674 -0.130255 0.014219 -0.841369 -1.918936 -2.874088 2 C -0.130255 9.212875 0.564594 -0.490012 -1.075647 -2.904544 3 C 0.014219 0.564594 6.936679 -0.332468 0.207740 -1.502280 4 C -0.841369 -0.490012 -0.332468 7.272610 0.307329 0.291898 5 C -1.918936 -1.075647 0.207740 0.307329 7.927186 0.485839 6 C -2.874088 -2.904544 -1.502280 0.291898 0.485839 11.918561 7 H 0.050507 0.034116 0.001095 -0.006391 -0.105930 0.376658 8 C -0.964811 0.265203 -0.057523 -0.131399 -0.525463 0.384569 9 O 0.057864 -0.006321 0.054272 -0.178915 0.024963 -0.013681 10 H 0.160610 0.018324 -0.003277 -0.061511 -0.189616 0.027819 11 H -0.005658 0.026830 -0.075506 0.419572 -0.035732 0.019347 12 H 0.017508 -0.061873 0.446115 -0.091924 0.035202 -0.005275 13 H -0.087870 0.483654 -0.080180 0.010081 0.007680 0.019255 14 N -0.067944 -0.142198 -0.020176 0.066988 -0.095981 0.242147 15 O -0.477234 0.077605 0.009803 -0.041141 0.128120 0.229239 16 O -0.471518 0.273358 0.108851 0.005122 0.074847 -0.039486 7 8 9 10 11 12 1 C 0.050507 -0.964811 0.057864 0.160610 -0.005658 0.017508 2 C 0.034116 0.265203 -0.006321 0.018324 0.026830 -0.061873 3 C 0.001095 -0.057523 0.054272 -0.003277 -0.075506 0.446115 4 C -0.006391 -0.131399 -0.178915 -0.061511 0.419572 -0.091924 5 C -0.105930 -0.525463 0.024963 -0.189616 -0.035732 0.035202 6 C 0.376658 0.384569 -0.013681 0.027819 0.019347 -0.005275 7 H 0.504193 -0.000351 0.000529 0.009056 -0.000230 0.000083 8 C -0.000351 6.099151 0.383416 0.378501 -0.006862 0.002770 9 O 0.000529 0.383416 8.122934 -0.061554 0.007010 0.000124 10 H 0.009056 0.378501 -0.061554 0.628974 0.000350 0.000030 11 H -0.000230 -0.006862 0.007010 0.000350 0.519997 -0.004742 12 H 0.000083 0.002770 0.000124 0.000030 -0.004742 0.560097 13 H -0.000253 0.002090 -0.000003 -0.000006 -0.000264 -0.004721 14 N -0.018158 -0.014697 -0.000158 -0.002454 0.000323 -0.000239 15 O 0.008458 0.032528 -0.000020 0.000532 0.000013 0.000050 16 O 0.000237 0.005802 0.000010 -0.000035 -0.000013 0.000120 13 14 15 16 1 C -0.087870 -0.067944 -0.477234 -0.471518 2 C 0.483654 -0.142198 0.077605 0.273358 3 C -0.080180 -0.020176 0.009803 0.108851 4 C 0.010081 0.066988 -0.041141 0.005122 5 C 0.007680 -0.095981 0.128120 0.074847 6 C 0.019255 0.242147 0.229239 -0.039486 7 H -0.000253 -0.018158 0.008458 0.000237 8 C 0.002090 -0.014697 0.032528 0.005802 9 O -0.000003 -0.000158 -0.000020 0.000010 10 H -0.000006 -0.002454 0.000532 -0.000035 11 H -0.000264 0.000323 0.000013 -0.000013 12 H -0.004721 -0.000239 0.000050 0.000120 13 H 0.508203 -0.009344 0.000206 0.004045 14 N -0.009344 6.291049 0.411020 0.412687 15 O 0.000206 0.411020 7.813845 -0.053956 16 O 0.004045 0.412687 -0.053956 7.822491 Mulliken charges: 1 1 C 0.471302 2 C -0.145708 3 C -0.271957 4 C -0.198472 5 C 0.748399 6 C -0.655978 7 H 0.146381 8 C 0.147078 9 O -0.390470 10 H 0.094256 11 H 0.135566 12 H 0.106674 13 H 0.147427 14 N -0.052866 15 O -0.139067 16 O -0.142563 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.471302 2 C 0.001718 3 C -0.165283 4 C -0.062907 5 C 0.748399 6 C -0.509597 8 C 0.241333 9 O -0.390470 14 N -0.052866 15 O -0.139067 16 O -0.142563 Electronic spatial extent (au): = 1890.8705 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4199 Y= -1.7520 Z= 0.0000 Tot= 2.2551 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.0139 YY= -56.4044 ZZ= -62.6347 XY= -4.1244 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.3296 YY= 12.2799 ZZ= 6.0496 XY= -4.1244 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.3231 YYY= -5.0670 ZZZ= 0.0000 XYY= 3.1559 XXY= -25.4954 XXZ= 0.0000 XZZ= -6.9577 YZZ= 4.4126 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2087.5338 YYYY= -562.3827 ZZZZ= -64.0502 XXXY= -225.2933 XXXZ= -0.0000 YYYX= -116.0739 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -422.3715 XXZZ= -283.2702 YYZZ= -120.5259 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -35.1282 N-N= 5.578362405307D+02 E-N=-2.401906843875D+03 KE= 5.482430930759D+02 Symmetry A' KE= 5.291778809128D+02 Symmetry A" KE= 1.906521216315D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004344035 0.000000000 0.001632351 2 6 -0.001509118 0.000000000 -0.002852230 3 6 0.002881766 -0.000000000 -0.001949457 4 6 -0.001492326 0.000000000 0.006671937 5 6 0.000503511 -0.000000000 0.001446911 6 6 0.006895072 -0.000000000 0.000760670 7 1 -0.002189819 0.000000000 -0.000675829 8 6 -0.001958411 0.000000000 -0.003485515 9 8 0.000386021 -0.000000000 0.000761214 10 1 0.000261593 -0.000000000 0.000079417 11 1 -0.000099624 -0.000000000 -0.002377126 12 1 0.000139828 -0.000000000 -0.000000368 13 1 -0.000195805 0.000000000 -0.000269796 14 7 0.000329193 -0.000000000 0.002622213 15 8 0.000122767 -0.000000000 -0.001556833 16 8 0.000269387 -0.000000000 -0.000807559 ------------------------------------------------------------------- Cartesian Forces: Max 0.006895072 RMS 0.001932404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003293806 RMS 0.001074013 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00636 0.00636 0.00974 0.00974 0.01764 Eigenvalues --- 0.01805 0.02155 0.02178 0.02213 0.02215 Eigenvalues --- 0.02231 0.02235 0.02268 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.23485 0.23505 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.32658 0.34088 0.34594 0.35432 Eigenvalues --- 0.35703 0.35872 0.35929 0.42592 0.42993 Eigenvalues --- 0.46542 0.46767 0.47386 0.48304 0.93292 Eigenvalues --- 0.94259 1.01504 RFO step: Lambda=-3.18523429D-04 EMin= 6.36368814D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00930343 RMS(Int)= 0.00004094 Iteration 2 RMS(Cart)= 0.00006167 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 ClnCor: largest displacement from symmetrization is 1.13D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63097 -0.00242 0.00000 -0.00519 -0.00519 2.62578 R2 2.61141 0.00191 0.00000 0.00382 0.00382 2.61524 R3 2.79639 -0.00076 0.00000 -0.00219 -0.00219 2.79420 R4 2.62248 0.00274 0.00000 0.00578 0.00578 2.62826 R5 2.04193 0.00004 0.00000 0.00011 0.00011 2.04204 R6 2.62864 -0.00162 0.00000 -0.00334 -0.00334 2.62529 R7 2.04549 0.00000 0.00000 0.00001 0.00001 2.04550 R8 2.63714 0.00162 0.00000 0.00354 0.00354 2.64068 R9 2.04979 -0.00123 0.00000 -0.00346 -0.00346 2.04633 R10 2.63814 -0.00163 0.00000 -0.00357 -0.00357 2.63457 R11 2.80482 0.00021 0.00000 0.00062 0.00062 2.80545 R12 2.04283 0.00072 0.00000 0.00201 0.00201 2.04484 R13 2.28043 0.00067 0.00000 0.00066 0.00066 2.28109 R14 2.09656 -0.00011 0.00000 -0.00032 -0.00032 2.09624 R15 2.31030 0.00156 0.00000 0.00165 0.00165 2.31195 R16 2.31452 -0.00067 0.00000 -0.00072 -0.00072 2.31380 A1 2.13438 -0.00107 0.00000 -0.00461 -0.00460 2.12978 A2 2.07171 0.00141 0.00000 0.00579 0.00579 2.07750 A3 2.07710 -0.00034 0.00000 -0.00119 -0.00119 2.07591 A4 2.07431 -0.00006 0.00000 -0.00037 -0.00037 2.07394 A5 2.08399 -0.00031 0.00000 -0.00192 -0.00192 2.08207 A6 2.12489 0.00037 0.00000 0.00229 0.00229 2.12718 A7 2.09205 0.00104 0.00000 0.00493 0.00493 2.09698 A8 2.09066 -0.00038 0.00000 -0.00157 -0.00157 2.08909 A9 2.10048 -0.00066 0.00000 -0.00336 -0.00336 2.09712 A10 2.10381 -0.00118 0.00000 -0.00518 -0.00519 2.09863 A11 2.09536 0.00268 0.00000 0.01562 0.01563 2.11098 A12 2.08401 -0.00150 0.00000 -0.01044 -0.01044 2.07357 A13 2.09448 0.00005 0.00000 0.00011 0.00011 2.09459 A14 2.09005 0.00324 0.00000 0.01300 0.01300 2.10305 A15 2.09865 -0.00329 0.00000 -0.01311 -0.01311 2.08554 A16 2.06734 0.00122 0.00000 0.00512 0.00512 2.07245 A17 2.11381 -0.00283 0.00000 -0.01642 -0.01642 2.09739 A18 2.10204 0.00161 0.00000 0.01130 0.01130 2.11334 A19 2.17234 -0.00098 0.00000 -0.00443 -0.00443 2.16791 A20 2.00158 0.00075 0.00000 0.00386 0.00386 2.00544 A21 2.10927 0.00022 0.00000 0.00057 0.00057 2.10984 A22 2.05208 -0.00054 0.00000 -0.00217 -0.00217 2.04992 A23 2.04933 0.00087 0.00000 0.00349 0.00349 2.05282 A24 2.18177 -0.00033 0.00000 -0.00132 -0.00132 2.18045 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D9 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D11 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D29 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003294 0.000450 NO RMS Force 0.001074 0.000300 NO Maximum Displacement 0.030683 0.001800 NO RMS Displacement 0.009312 0.001200 NO Predicted change in Energy=-1.594910D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000588 0.000000 0.004206 2 6 0 -0.001966 0.000000 1.393709 3 6 0 1.215824 -0.000000 2.065543 4 6 0 2.407052 -0.000000 1.350714 5 6 0 2.389383 -0.000000 -0.046563 6 6 0 1.173425 -0.000000 -0.728556 7 1 0 1.139455 -0.000000 -1.810103 8 6 0 3.658962 -0.000000 -0.816071 9 8 0 4.756787 -0.000000 -0.314205 10 1 0 3.536901 -0.000000 -1.918618 11 1 0 3.362439 -0.000000 1.860468 12 1 0 1.231147 0.000000 3.147864 13 1 0 -0.944908 0.000000 1.921497 14 7 0 -1.292714 0.000000 -0.714650 15 8 0 -1.257758 0.000000 -1.937584 16 8 0 -2.316161 0.000000 -0.042541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389504 0.000000 3 C 2.393485 1.390818 0.000000 4 C 2.758589 2.409402 1.389246 0.000000 5 C 2.390510 2.791583 2.416244 1.397389 0.000000 6 C 1.383924 2.426016 2.794421 2.417685 1.394155 7 H 2.142759 3.401067 3.876399 3.405520 2.161572 8 C 3.750355 4.276158 3.777913 2.502447 1.484579 9 O 4.768018 5.055957 4.266335 2.879793 2.382484 10 H 4.026298 4.847173 4.610958 3.459059 2.195766 11 H 3.841309 3.396629 2.156389 1.082873 2.140935 12 H 3.376353 2.144209 1.082430 2.147673 3.397922 13 H 2.137228 1.080601 2.165528 3.400210 3.871789 14 N 1.478629 2.472086 3.744628 4.237216 3.742216 15 O 2.313228 3.560130 4.705702 4.923793 4.108235 16 O 2.316045 2.723658 4.113264 4.924419 4.705546 6 7 8 9 10 6 C 0.000000 7 H 1.082081 0.000000 8 C 2.487078 2.708508 0.000000 9 O 3.607238 3.914434 1.207099 0.000000 10 H 2.646179 2.399900 1.109283 2.015505 0.000000 11 H 3.390402 4.291241 2.692914 2.583294 3.783110 12 H 3.876850 4.958815 4.648341 4.941261 5.566484 13 H 3.392655 4.274273 5.356295 6.124351 5.901956 14 N 2.466178 2.667483 4.952714 6.062739 4.977420 15 O 2.715216 2.400600 5.043008 6.229775 4.794696 16 O 3.556378 3.881438 6.024985 7.078163 6.146381 11 12 13 14 15 11 H 0.000000 12 H 2.489939 0.000000 13 H 4.307779 2.497838 0.000000 14 N 5.319932 4.613989 2.658992 0.000000 15 O 5.980921 5.661840 3.871741 1.223433 0.000000 16 O 5.988985 4.770963 2.395367 1.224408 2.170577 16 16 O 0.000000 Stoichiometry C7H5NO3 Framework group CS[SG(C7H5NO3)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898032 -0.299781 0.000000 2 6 0 -0.479880 -1.624874 0.000000 3 6 0 0.883909 -1.897735 0.000000 4 6 0 1.803767 -0.856646 -0.000000 5 6 0 1.365109 0.470108 -0.000000 6 6 0 0.000000 0.753207 -0.000000 7 1 0 -0.358884 1.774040 -0.000000 8 6 0 2.343156 1.586978 -0.000000 9 8 0 3.541266 1.439940 -0.000000 10 1 0 1.893950 2.601238 -0.000000 11 1 0 2.868466 -1.054202 -0.000000 12 1 0 1.225251 -2.924935 0.000000 13 1 0 -1.219499 -2.412695 0.000000 14 7 0 -2.346884 -0.004533 0.000000 15 8 0 -2.682740 1.171898 0.000000 16 8 0 -3.119685 -0.954245 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5535126 0.6882012 0.5420992 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 256 symmetry adapted cartesian basis functions of A' symmetry. There are 93 symmetry adapted cartesian basis functions of A" symmetry. There are 234 symmetry adapted basis functions of A' symmetry. There are 93 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 557.8232927363 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= 1.92D-06 NBF= 234 93 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 234 93 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262424/Gau-388775.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999992 -0.000000 -0.000000 -0.004026 Ang= -0.46 deg. Initial guess 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') 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) = -550.244867515 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001961552 0.000000000 0.000888489 2 6 -0.000528440 0.000000000 -0.001220305 3 6 0.001478132 -0.000000000 -0.000646405 4 6 -0.001486959 0.000000000 0.002133564 5 6 -0.000416870 0.000000000 -0.000710934 6 6 0.003111917 -0.000000000 -0.000269594 7 1 -0.000644019 0.000000000 -0.000020831 8 6 -0.000749185 0.000000000 -0.000716451 9 8 0.000495775 -0.000000000 0.000199593 10 1 -0.000050857 0.000000000 0.000259001 11 1 0.000238840 -0.000000000 -0.000407610 12 1 -0.000123130 0.000000000 0.000082482 13 1 0.000020152 0.000000000 0.000235322 14 7 0.000166189 -0.000000000 0.001177817 15 8 -0.000052697 -0.000000000 -0.000924564 16 8 0.000502704 -0.000000000 -0.000059575 ------------------------------------------------------------------- Cartesian Forces: Max 0.003111917 RMS 0.000802107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001322271 RMS 0.000379384 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 Update second derivatives using D2CorX and points 1 2 DE= -1.95D-04 DEPred=-1.59D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-02 DXNew= 5.0454D-01 1.1375D-01 Trust test= 1.22D+00 RLast= 3.79D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00636 0.00636 0.00974 0.00974 0.01763 Eigenvalues --- 0.01803 0.02155 0.02178 0.02213 0.02215 Eigenvalues --- 0.02231 0.02234 0.02268 0.13100 0.16000 Eigenvalues --- 0.16000 0.16000 0.16289 0.21896 0.22216 Eigenvalues --- 0.23080 0.23491 0.23890 0.25000 0.25000 Eigenvalues --- 0.26392 0.32686 0.34115 0.34443 0.35594 Eigenvalues --- 0.35716 0.35890 0.35975 0.42598 0.43007 Eigenvalues --- 0.43787 0.46726 0.47550 0.48078 0.93116 Eigenvalues --- 0.93837 1.01408 RFO step: Lambda=-2.22588476D-05 EMin= 6.36368814D-03 Quartic linear search produced a step of 0.29122. Iteration 1 RMS(Cart)= 0.00244907 RMS(Int)= 0.00000417 Iteration 2 RMS(Cart)= 0.00000511 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 ClnCor: largest displacement from symmetrization is 1.40D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62578 -0.00075 -0.00151 -0.00089 -0.00240 2.62338 R2 2.61524 0.00132 0.00111 0.00273 0.00385 2.61908 R3 2.79420 -0.00063 -0.00064 -0.00188 -0.00252 2.79169 R4 2.62826 0.00055 0.00168 0.00017 0.00186 2.63012 R5 2.04204 0.00010 0.00003 0.00033 0.00036 2.04240 R6 2.62529 -0.00114 -0.00097 -0.00247 -0.00344 2.62185 R7 2.04550 0.00008 0.00000 0.00029 0.00029 2.04579 R8 2.64068 0.00092 0.00103 0.00176 0.00279 2.64347 R9 2.04633 0.00002 -0.00101 0.00083 -0.00018 2.04616 R10 2.63457 -0.00100 -0.00104 -0.00194 -0.00298 2.63159 R11 2.80545 -0.00013 0.00018 -0.00062 -0.00043 2.80501 R12 2.04484 0.00004 0.00058 -0.00029 0.00029 2.04513 R13 2.28109 0.00053 0.00019 0.00053 0.00073 2.28181 R14 2.09624 -0.00025 -0.00009 -0.00092 -0.00102 2.09522 R15 2.31195 0.00092 0.00048 0.00090 0.00138 2.31333 R16 2.31380 -0.00045 -0.00021 -0.00047 -0.00068 2.31312 A1 2.12978 -0.00021 -0.00134 0.00012 -0.00122 2.12856 A2 2.07750 -0.00007 0.00169 -0.00173 -0.00004 2.07746 A3 2.07591 0.00028 -0.00035 0.00160 0.00126 2.07717 A4 2.07394 0.00005 -0.00011 0.00028 0.00018 2.07412 A5 2.08207 0.00020 -0.00056 0.00210 0.00154 2.08360 A6 2.12718 -0.00024 0.00067 -0.00238 -0.00171 2.12547 A7 2.09698 0.00017 0.00144 -0.00036 0.00108 2.09806 A8 2.08909 -0.00021 -0.00046 -0.00104 -0.00150 2.08759 A9 2.09712 0.00004 -0.00098 0.00140 0.00042 2.09753 A10 2.09863 -0.00002 -0.00151 0.00078 -0.00073 2.09790 A11 2.11098 0.00049 0.00455 0.00065 0.00520 2.11619 A12 2.07357 -0.00047 -0.00304 -0.00144 -0.00448 2.06910 A13 2.09459 0.00002 0.00003 0.00009 0.00012 2.09471 A14 2.10305 0.00064 0.00379 0.00041 0.00420 2.10725 A15 2.08554 -0.00065 -0.00382 -0.00050 -0.00432 2.08123 A16 2.07245 -0.00001 0.00149 -0.00092 0.00057 2.07302 A17 2.09739 -0.00065 -0.00478 -0.00181 -0.00659 2.09080 A18 2.11334 0.00066 0.00329 0.00273 0.00602 2.11936 A19 2.16791 0.00009 -0.00129 0.00152 0.00023 2.16814 A20 2.00544 -0.00013 0.00112 -0.00179 -0.00067 2.00477 A21 2.10984 0.00004 0.00017 0.00027 0.00044 2.11027 A22 2.04992 0.00030 -0.00063 0.00201 0.00138 2.05130 A23 2.05282 -0.00041 0.00102 -0.00289 -0.00187 2.05095 A24 2.18045 0.00011 -0.00038 0.00088 0.00049 2.18094 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001322 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.009500 0.001800 NO RMS Displacement 0.002449 0.001200 NO Predicted change in Energy=-2.139499D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000221 0.000000 0.004086 2 6 0 -0.002715 0.000000 1.392318 3 6 0 1.215277 -0.000000 2.065823 4 6 0 2.406413 -0.000000 1.354385 5 6 0 2.390593 -0.000000 -0.044389 6 6 0 1.177000 -0.000000 -0.727374 7 1 0 1.138084 -0.000000 -1.808908 8 6 0 3.657767 -0.000000 -0.817409 9 8 0 4.757489 -0.000000 -0.318786 10 1 0 3.531874 -0.000000 -1.918983 11 1 0 3.363314 -0.000000 1.861092 12 1 0 1.227919 0.000000 3.148333 13 1 0 -0.945434 0.000000 1.920888 14 7 0 -1.290633 0.000000 -0.715110 15 8 0 -1.256410 0.000000 -1.938794 16 8 0 -2.313036 0.000000 -0.042064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388234 0.000000 3 C 2.393364 1.391802 0.000000 4 C 2.759564 2.409426 1.387425 0.000000 5 C 2.391305 2.791424 2.415442 1.398864 0.000000 6 C 1.385959 2.425865 2.793459 2.417680 1.392578 7 H 2.140721 3.398422 3.875500 3.408091 2.163863 8 C 3.749097 4.275748 3.778728 2.506507 1.484349 9 O 4.768653 5.058401 4.270085 2.885665 2.382749 10 H 4.021677 4.843349 4.609262 3.461445 2.194681 11 H 3.842114 3.398514 2.157772 1.082779 2.139403 12 H 3.375591 2.144306 1.082584 2.146415 3.397836 13 H 2.137185 1.080790 2.165567 3.399384 3.871872 14 N 1.477297 2.469815 3.743417 4.236858 3.741830 15 O 2.313611 3.559222 4.705974 4.925576 4.109671 16 O 2.313276 2.719382 4.110010 4.921715 4.703629 6 7 8 9 10 6 C 0.000000 7 H 1.082234 0.000000 8 C 2.482401 2.707743 0.000000 9 O 3.603727 3.914148 1.207483 0.000000 10 H 2.639198 2.396319 1.108745 2.015631 0.000000 11 H 3.388233 4.291916 2.694638 2.587584 3.783832 12 H 3.876041 4.958055 4.650944 4.947604 5.566499 13 H 3.393820 4.272286 5.356094 6.126947 5.898381 14 N 2.467664 2.663656 4.949458 6.061094 4.970502 15 O 2.718276 2.398014 5.040500 6.228275 4.788324 16 O 3.556684 3.877109 6.020935 7.075939 6.138876 11 12 13 14 15 11 H 0.000000 12 H 2.493372 0.000000 13 H 4.309163 2.496014 0.000000 14 N 5.319402 4.611865 2.658504 0.000000 15 O 5.981721 5.661338 3.872189 1.224163 0.000000 16 O 5.986899 4.766235 2.392387 1.224050 2.171185 16 16 O 0.000000 Stoichiometry C7H5NO3 Framework group CS[SG(C7H5NO3)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897120 -0.303715 -0.000000 2 6 0 -0.474939 -1.626196 -0.000000 3 6 0 0.890670 -1.894941 0.000000 4 6 0 1.807162 -0.853311 0.000000 5 6 0 1.364320 0.473607 0.000000 6 6 0 -0.000000 0.752722 0.000000 7 1 0 -0.367810 1.770536 -0.000000 8 6 0 2.334374 1.597123 0.000000 9 8 0 3.533897 1.458711 0.000000 10 1 0 1.877624 2.607417 0.000000 11 1 0 2.873179 -1.043097 0.000000 12 1 0 1.233764 -2.921720 0.000000 13 1 0 -1.210842 -2.417748 -0.000000 14 7 0 -2.345654 -0.013616 -0.000000 15 8 0 -2.687302 1.161905 -0.000000 16 8 0 -3.113237 -0.967091 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5500606 0.6887321 0.5422726 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 256 symmetry adapted cartesian basis functions of A' symmetry. There are 93 symmetry adapted cartesian basis functions of A" symmetry. There are 234 symmetry adapted basis functions of A' symmetry. There are 93 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 557.8599714229 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= 1.92D-06 NBF= 234 93 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 234 93 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262424/Gau-388775.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 -0.000000 -0.000000 -0.002092 Ang= -0.24 deg. Initial guess 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') 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) = -550.244889503 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000345287 0.000000000 0.000154697 2 6 -0.000225571 0.000000000 -0.000295606 3 6 0.000516603 -0.000000000 0.000128709 4 6 -0.000288829 0.000000000 0.000165600 5 6 -0.000234952 0.000000000 -0.000604434 6 6 0.000355409 -0.000000000 -0.000076123 7 1 -0.000007180 0.000000000 0.000025864 8 6 0.000030927 -0.000000000 0.000260952 9 8 0.000048298 -0.000000000 -0.000030307 10 1 -0.000030194 0.000000000 0.000007115 11 1 0.000083352 -0.000000000 0.000080707 12 1 -0.000081484 0.000000000 0.000003461 13 1 0.000122834 -0.000000000 0.000081848 14 7 0.000216568 -0.000000000 0.000408981 15 8 -0.000001816 -0.000000000 -0.000122228 16 8 -0.000158676 0.000000000 -0.000189237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000604434 RMS 0.000184524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000373363 RMS 0.000105931 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 1 2 3 DE= -2.20D-05 DEPred=-2.14D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-02 DXNew= 5.0454D-01 4.7002D-02 Trust test= 1.03D+00 RLast= 1.57D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00636 0.00636 0.00974 0.00974 0.01763 Eigenvalues --- 0.01803 0.02155 0.02178 0.02213 0.02215 Eigenvalues --- 0.02231 0.02233 0.02268 0.12177 0.16000 Eigenvalues --- 0.16000 0.16007 0.16535 0.21914 0.22390 Eigenvalues --- 0.23435 0.23494 0.24514 0.25000 0.25157 Eigenvalues --- 0.28072 0.32695 0.34072 0.34173 0.35663 Eigenvalues --- 0.35714 0.35965 0.35985 0.40329 0.42638 Eigenvalues --- 0.43278 0.46796 0.47560 0.48025 0.93120 Eigenvalues --- 0.93631 1.01388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.85886064D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06665 -0.06665 Iteration 1 RMS(Cart)= 0.00083267 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.17D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62338 -0.00005 -0.00016 -0.00012 -0.00028 2.62310 R2 2.61908 0.00030 0.00026 0.00063 0.00089 2.61997 R3 2.79169 -0.00010 -0.00017 -0.00028 -0.00044 2.79124 R4 2.63012 0.00023 0.00012 0.00052 0.00065 2.63077 R5 2.04240 -0.00007 0.00002 -0.00019 -0.00017 2.04223 R6 2.62185 -0.00025 -0.00023 -0.00054 -0.00077 2.62109 R7 2.04579 0.00000 0.00002 0.00000 0.00002 2.04581 R8 2.64347 0.00022 0.00019 0.00046 0.00065 2.64412 R9 2.04616 0.00011 -0.00001 0.00029 0.00027 2.04643 R10 2.63159 -0.00018 -0.00020 -0.00040 -0.00060 2.63099 R11 2.80501 -0.00008 -0.00003 -0.00023 -0.00026 2.80475 R12 2.04513 -0.00003 0.00002 -0.00005 -0.00004 2.04509 R13 2.28181 0.00003 0.00005 0.00003 0.00008 2.28189 R14 2.09522 -0.00000 -0.00007 0.00000 -0.00007 2.09516 R15 2.31333 0.00012 0.00009 0.00013 0.00022 2.31356 R16 2.31312 0.00003 -0.00005 0.00003 -0.00001 2.31311 A1 2.12856 -0.00005 -0.00008 -0.00017 -0.00025 2.12831 A2 2.07746 0.00022 -0.00000 0.00092 0.00092 2.07838 A3 2.07717 -0.00017 0.00008 -0.00076 -0.00067 2.07649 A4 2.07412 0.00003 0.00001 0.00016 0.00017 2.07429 A5 2.08360 0.00012 0.00010 0.00074 0.00084 2.08444 A6 2.12547 -0.00015 -0.00011 -0.00089 -0.00101 2.12446 A7 2.09806 -0.00004 0.00007 -0.00020 -0.00013 2.09793 A8 2.08759 -0.00006 -0.00010 -0.00041 -0.00051 2.08708 A9 2.09753 0.00011 0.00003 0.00061 0.00064 2.09817 A10 2.09790 0.00007 -0.00005 0.00022 0.00017 2.09807 A11 2.11619 -0.00007 0.00035 -0.00024 0.00011 2.11629 A12 2.06910 -0.00000 -0.00030 0.00002 -0.00028 2.06882 A13 2.09471 0.00000 0.00001 -0.00002 -0.00001 2.09470 A14 2.10725 -0.00023 0.00028 -0.00085 -0.00057 2.10668 A15 2.08123 0.00023 -0.00029 0.00087 0.00058 2.08181 A16 2.07302 -0.00002 0.00004 0.00000 0.00004 2.07307 A17 2.09080 -0.00000 -0.00044 -0.00012 -0.00056 2.09023 A18 2.11936 0.00002 0.00040 0.00012 0.00052 2.11989 A19 2.16814 0.00009 0.00002 0.00039 0.00040 2.16855 A20 2.00477 -0.00008 -0.00004 -0.00038 -0.00042 2.00435 A21 2.11027 -0.00001 0.00003 -0.00001 0.00002 2.11029 A22 2.05130 -0.00018 0.00009 -0.00078 -0.00069 2.05061 A23 2.05095 0.00037 -0.00012 0.00159 0.00147 2.05241 A24 2.18094 -0.00019 0.00003 -0.00081 -0.00078 2.18016 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D28 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D32 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.003970 0.001800 NO RMS Displacement 0.000833 0.001200 YES Predicted change in Energy=-1.429445D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000695 0.000000 0.004550 2 6 0 -0.002615 0.000000 1.392635 3 6 0 1.215839 -0.000000 2.066010 4 6 0 2.406361 -0.000000 1.354337 5 6 0 2.390259 -0.000000 -0.044776 6 6 0 1.176802 -0.000000 -0.727354 7 1 0 1.137098 -0.000000 -1.808840 8 6 0 3.657603 -0.000000 -0.817252 9 8 0 4.757378 -0.000000 -0.318646 10 1 0 3.531661 -0.000000 -1.918785 11 1 0 3.363633 -0.000000 1.860654 12 1 0 1.228196 0.000000 3.148536 13 1 0 -0.944594 0.000000 1.922340 14 7 0 -1.290537 0.000000 -0.715187 15 8 0 -1.254846 0.000000 -1.938948 16 8 0 -2.314262 0.000000 -0.044165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388087 0.000000 3 C 2.393652 1.392143 0.000000 4 C 2.759682 2.409281 1.387019 0.000000 5 C 2.391462 2.791415 2.415508 1.399206 0.000000 6 C 1.386427 2.425979 2.793636 2.417696 1.392260 7 H 2.140784 3.398292 3.875650 3.408331 2.163870 8 C 3.749467 4.275605 3.778282 2.506273 1.484211 9 O 4.769037 5.058262 4.269553 2.885507 2.382910 10 H 4.022033 4.843202 4.608863 3.461159 2.194244 11 H 3.842372 3.398627 2.157588 1.082924 2.139655 12 H 3.375621 2.144314 1.082596 2.146444 3.398181 13 H 2.137490 1.080699 2.165205 3.398754 3.871794 14 N 1.477063 2.470154 3.743925 4.236743 3.741351 15 O 2.313024 3.559147 4.705738 4.924446 4.107880 16 O 2.314080 2.721784 4.112718 4.923423 4.704520 6 7 8 9 10 6 C 0.000000 7 H 1.082215 0.000000 8 C 2.482430 2.708541 0.000000 9 O 3.603827 3.914985 1.207523 0.000000 10 H 2.639104 2.397086 1.108709 2.015646 0.000000 11 H 3.388217 4.292161 2.693994 2.586866 3.783172 12 H 3.876230 4.958213 4.650752 4.947370 5.566299 13 H 3.394289 4.272604 5.355892 6.126541 5.898397 14 N 2.467369 2.662609 4.949193 6.060901 4.970135 15 O 2.716776 2.395480 5.038885 6.226734 4.786550 16 O 3.557284 3.876333 6.021697 7.076965 6.139137 11 12 13 14 15 11 H 0.000000 12 H 2.493738 0.000000 13 H 4.308668 2.494909 0.000000 14 N 5.319423 4.612198 2.660118 0.000000 15 O 5.980579 5.661094 3.873732 1.224281 0.000000 16 O 5.988891 4.768893 2.396483 1.224043 2.170844 16 16 O 0.000000 Stoichiometry C7H5NO3 Framework group CS[SG(C7H5NO3)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897428 -0.304288 -0.000000 2 6 0 -0.474972 -1.626527 -0.000000 3 6 0 0.890992 -1.895240 0.000000 4 6 0 1.807005 -0.853731 0.000000 5 6 0 1.364019 0.473499 0.000000 6 6 0 0.000000 0.752502 0.000000 7 1 0 -0.368372 1.770093 0.000000 8 6 0 2.334593 1.596382 0.000000 9 8 0 3.534137 1.457797 0.000000 10 1 0 1.877982 2.606700 0.000000 11 1 0 2.873223 -1.043216 0.000000 12 1 0 1.233643 -2.922180 0.000000 13 1 0 -1.209958 -2.418807 -0.000000 14 7 0 -2.345534 -0.013252 -0.000000 15 8 0 -2.685608 1.162849 -0.000000 16 8 0 -3.115158 -0.965072 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5499036 0.6887318 0.5422653 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 256 symmetry adapted cartesian basis functions of A' symmetry. There are 93 symmetry adapted cartesian basis functions of A" symmetry. There are 234 symmetry adapted basis functions of A' symmetry. There are 93 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 557.8514712861 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= 1.93D-06 NBF= 234 93 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 234 93 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262424/Gau-388775.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000152 Ang= 0.02 deg. Initial guess 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') 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) = -550.244890983 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089086 0.000000000 0.000103979 2 6 -0.000101854 0.000000000 -0.000174697 3 6 0.000151710 -0.000000000 0.000094583 4 6 -0.000010460 0.000000000 0.000003003 5 6 -0.000113813 0.000000000 -0.000226011 6 6 0.000036744 -0.000000000 0.000001048 7 1 0.000038453 -0.000000000 0.000024092 8 6 0.000071973 -0.000000000 0.000128145 9 8 -0.000039042 0.000000000 -0.000016563 10 1 0.000001651 -0.000000000 -0.000025511 11 1 -0.000001139 0.000000000 0.000036526 12 1 -0.000036233 0.000000000 -0.000009072 13 1 0.000001955 0.000000000 0.000034300 14 7 0.000018977 -0.000000000 0.000070384 15 8 0.000013299 -0.000000000 -0.000117804 16 8 0.000056865 -0.000000000 0.000073597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226011 RMS 0.000066950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136258 RMS 0.000043976 Search for a local minimum. Step number 4 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 3 4 DE= -1.48D-06 DEPred=-1.43D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.44D-03 DXNew= 5.0454D-01 1.0311D-02 Trust test= 1.04D+00 RLast= 3.44D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00636 0.00636 0.00974 0.00974 0.01762 Eigenvalues --- 0.01803 0.02155 0.02178 0.02213 0.02215 Eigenvalues --- 0.02231 0.02233 0.02268 0.12285 0.15676 Eigenvalues --- 0.16000 0.16001 0.16116 0.21918 0.22253 Eigenvalues --- 0.23407 0.23492 0.23667 0.24975 0.25071 Eigenvalues --- 0.29267 0.32707 0.34014 0.35202 0.35586 Eigenvalues --- 0.35732 0.35879 0.37357 0.37863 0.42849 Eigenvalues --- 0.43668 0.47151 0.47571 0.48002 0.93102 Eigenvalues --- 0.93382 1.01656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.56091860D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14633 -0.15095 0.00462 Iteration 1 RMS(Cart)= 0.00040482 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.60D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62310 -0.00008 -0.00003 -0.00021 -0.00024 2.62286 R2 2.61997 0.00007 0.00011 0.00015 0.00026 2.62023 R3 2.79124 -0.00009 -0.00005 -0.00027 -0.00033 2.79092 R4 2.63077 0.00007 0.00009 0.00019 0.00028 2.63105 R5 2.04223 0.00002 -0.00003 0.00004 0.00002 2.04224 R6 2.62109 -0.00004 -0.00010 -0.00009 -0.00019 2.62090 R7 2.04581 -0.00001 0.00000 -0.00003 -0.00003 2.04578 R8 2.64412 0.00007 0.00008 0.00017 0.00025 2.64436 R9 2.04643 0.00002 0.00004 0.00002 0.00006 2.04649 R10 2.63099 -0.00006 -0.00007 -0.00014 -0.00022 2.63077 R11 2.80475 -0.00002 -0.00004 -0.00004 -0.00007 2.80468 R12 2.04509 -0.00003 -0.00001 -0.00006 -0.00007 2.04502 R13 2.28189 -0.00004 0.00001 -0.00004 -0.00003 2.28186 R14 2.09516 0.00003 -0.00001 0.00008 0.00008 2.09523 R15 2.31356 0.00012 0.00003 0.00013 0.00016 2.31372 R16 2.31311 -0.00001 0.00000 -0.00001 -0.00001 2.31310 A1 2.12831 0.00003 -0.00003 0.00007 0.00004 2.12836 A2 2.07838 -0.00008 0.00014 -0.00030 -0.00016 2.07822 A3 2.07649 0.00006 -0.00010 0.00022 0.00012 2.07661 A4 2.07429 0.00001 0.00002 0.00005 0.00007 2.07436 A5 2.08444 0.00003 0.00012 0.00016 0.00027 2.08471 A6 2.12446 -0.00004 -0.00014 -0.00020 -0.00034 2.12412 A7 2.09793 -0.00003 -0.00002 -0.00012 -0.00015 2.09779 A8 2.08708 -0.00002 -0.00007 -0.00016 -0.00023 2.08686 A9 2.09817 0.00005 0.00009 0.00028 0.00037 2.09854 A10 2.09807 0.00002 0.00003 0.00007 0.00010 2.09817 A11 2.11629 -0.00004 -0.00001 -0.00017 -0.00018 2.11611 A12 2.06882 0.00002 -0.00002 0.00010 0.00008 2.06890 A13 2.09470 0.00000 -0.00000 0.00001 0.00001 2.09471 A14 2.10668 -0.00013 -0.00010 -0.00047 -0.00057 2.10611 A15 2.08181 0.00013 0.00010 0.00046 0.00056 2.08237 A16 2.07307 -0.00002 0.00000 -0.00007 -0.00007 2.07299 A17 2.09023 0.00005 -0.00005 0.00021 0.00015 2.09039 A18 2.11989 -0.00003 0.00005 -0.00013 -0.00008 2.11980 A19 2.16855 -0.00000 0.00006 -0.00005 0.00001 2.16855 A20 2.00435 0.00001 -0.00006 0.00007 0.00001 2.00436 A21 2.11029 -0.00000 0.00000 -0.00002 -0.00002 2.11027 A22 2.05061 0.00006 -0.00011 0.00021 0.00011 2.05071 A23 2.05241 -0.00014 0.00022 -0.00053 -0.00031 2.05211 A24 2.18016 0.00008 -0.00012 0.00032 0.00020 2.18036 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D25 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.001542 0.001800 YES RMS Displacement 0.000405 0.001200 YES Predicted change in Energy=-2.280403D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3881 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3864 -DE/DX = 0.0001 ! ! R3 R(1,14) 1.4771 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3921 -DE/DX = 0.0001 ! ! R5 R(2,13) 1.0807 -DE/DX = 0.0 ! ! R6 R(3,4) 1.387 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0826 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3992 -DE/DX = 0.0001 ! ! R9 R(4,11) 1.0829 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3923 -DE/DX = -0.0001 ! ! R11 R(5,8) 1.4842 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0822 -DE/DX = 0.0 ! ! R13 R(8,9) 1.2075 -DE/DX = 0.0 ! ! R14 R(8,10) 1.1087 -DE/DX = 0.0 ! ! R15 R(14,15) 1.2243 -DE/DX = 0.0001 ! ! R16 R(14,16) 1.224 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.9433 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.0824 -DE/DX = -0.0001 ! ! A3 A(6,1,14) 118.9742 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 118.8478 -DE/DX = 0.0 ! ! A5 A(1,2,13) 119.4297 -DE/DX = 0.0 ! ! A6 A(3,2,13) 121.7225 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2027 -DE/DX = 0.0 ! ! A8 A(2,3,12) 119.5811 -DE/DX = 0.0 ! ! A9 A(4,3,12) 120.2162 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 120.2108 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.2547 -DE/DX = 0.0 ! ! A12 A(5,4,11) 118.5345 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0174 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.7039 -DE/DX = -0.0001 ! ! A15 A(6,5,8) 119.2787 -DE/DX = 0.0001 ! ! A16 A(1,6,5) 118.7779 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.7616 -DE/DX = 0.0 ! ! A18 A(5,6,7) 121.4606 -DE/DX = 0.0 ! ! A19 A(5,8,9) 124.2485 -DE/DX = 0.0 ! ! A20 A(5,8,10) 114.8407 -DE/DX = 0.0 ! ! A21 A(9,8,10) 120.9107 -DE/DX = 0.0 ! ! A22 A(1,14,15) 117.4911 -DE/DX = 0.0001 ! ! A23 A(1,14,16) 117.5946 -DE/DX = -0.0001 ! ! A24 A(15,14,16) 124.9142 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(2,1,14,15) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,14,16) 0.0 -DE/DX = 0.0 ! ! D11 D(6,1,14,15) 0.0 -DE/DX = 0.0 ! ! D12 D(6,1,14,16) 180.0 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,3,12) 180.0 -DE/DX = 0.0 ! ! D15 D(13,2,3,4) 180.0 -DE/DX = 0.0 ! ! D16 D(13,2,3,12) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D19 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(11,4,5,8) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) 0.0 -DE/DX = 0.0 ! ! D30 D(4,5,8,10) 180.0 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! ! D32 D(6,5,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000695 0.000000 0.004550 2 6 0 -0.002615 0.000000 1.392635 3 6 0 1.215839 0.000000 2.066010 4 6 0 2.406361 -0.000000 1.354337 5 6 0 2.390259 -0.000000 -0.044776 6 6 0 1.176802 -0.000000 -0.727354 7 1 0 1.137098 -0.000000 -1.808840 8 6 0 3.657603 -0.000000 -0.817252 9 8 0 4.757378 -0.000000 -0.318646 10 1 0 3.531661 -0.000000 -1.918785 11 1 0 3.363633 -0.000000 1.860654 12 1 0 1.228196 0.000000 3.148536 13 1 0 -0.944594 0.000000 1.922340 14 7 0 -1.290537 0.000000 -0.715187 15 8 0 -1.254846 0.000000 -1.938948 16 8 0 -2.314262 0.000000 -0.044165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388087 0.000000 3 C 2.393652 1.392143 0.000000 4 C 2.759682 2.409281 1.387019 0.000000 5 C 2.391462 2.791415 2.415508 1.399206 0.000000 6 C 1.386427 2.425979 2.793636 2.417696 1.392260 7 H 2.140784 3.398292 3.875650 3.408331 2.163870 8 C 3.749467 4.275605 3.778282 2.506273 1.484211 9 O 4.769037 5.058262 4.269553 2.885507 2.382910 10 H 4.022033 4.843202 4.608863 3.461159 2.194244 11 H 3.842372 3.398627 2.157588 1.082924 2.139655 12 H 3.375621 2.144314 1.082596 2.146444 3.398181 13 H 2.137490 1.080699 2.165205 3.398754 3.871794 14 N 1.477063 2.470154 3.743925 4.236743 3.741351 15 O 2.313024 3.559147 4.705738 4.924446 4.107880 16 O 2.314080 2.721784 4.112718 4.923423 4.704520 6 7 8 9 10 6 C 0.000000 7 H 1.082215 0.000000 8 C 2.482430 2.708541 0.000000 9 O 3.603827 3.914985 1.207523 0.000000 10 H 2.639104 2.397086 1.108709 2.015646 0.000000 11 H 3.388217 4.292161 2.693994 2.586866 3.783172 12 H 3.876230 4.958213 4.650752 4.947370 5.566299 13 H 3.394289 4.272604 5.355892 6.126541 5.898397 14 N 2.467369 2.662609 4.949193 6.060901 4.970135 15 O 2.716776 2.395480 5.038885 6.226734 4.786550 16 O 3.557284 3.876333 6.021697 7.076965 6.139137 11 12 13 14 15 11 H 0.000000 12 H 2.493738 0.000000 13 H 4.308668 2.494909 0.000000 14 N 5.319423 4.612198 2.660118 0.000000 15 O 5.980579 5.661094 3.873732 1.224281 0.000000 16 O 5.988891 4.768893 2.396483 1.224043 2.170844 16 16 O 0.000000 Stoichiometry C7H5NO3 Framework group CS[SG(C7H5NO3)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897428 -0.304288 0.000000 2 6 0 -0.474972 -1.626527 0.000000 3 6 0 0.890992 -1.895240 0.000000 4 6 0 1.807005 -0.853731 0.000000 5 6 0 1.364019 0.473499 -0.000000 6 6 0 0.000000 0.752502 -0.000000 7 1 0 -0.368372 1.770093 -0.000000 8 6 0 2.334593 1.596382 -0.000000 9 8 0 3.534137 1.457797 -0.000000 10 1 0 1.877982 2.606700 -0.000000 11 1 0 2.873223 -1.043216 0.000000 12 1 0 1.233643 -2.922180 0.000000 13 1 0 -1.209958 -2.418807 0.000000 14 7 0 -2.345534 -0.013252 -0.000000 15 8 0 -2.685608 1.162849 -0.000000 16 8 0 -3.115158 -0.965072 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5499036 0.6887318 0.5422653 ********************************************************************** 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 -- -19.17901 -19.17896 -19.14689 -14.57391 -10.28598 Alpha occ. eigenvalues -- -10.26400 -10.23201 -10.23068 -10.22588 -10.22489 Alpha occ. eigenvalues -- -10.22222 -1.25514 -1.08229 -1.07724 -0.92318 Alpha occ. eigenvalues -- -0.83811 -0.81258 -0.73047 -0.69149 -0.64864 Alpha occ. eigenvalues -- -0.60082 -0.57234 -0.56023 -0.54452 -0.53728 Alpha occ. eigenvalues -- -0.51853 -0.49616 -0.47848 -0.46283 -0.44357 Alpha occ. eigenvalues -- -0.41697 -0.40698 -0.40490 -0.33988 -0.33732 Alpha occ. eigenvalues -- -0.32070 -0.31087 -0.30710 -0.28931 Alpha virt. eigenvalues -- -0.12070 -0.09715 -0.04397 -0.00863 0.00291 Alpha virt. eigenvalues -- 0.00467 0.02002 0.02480 0.03616 0.04000 Alpha virt. eigenvalues -- 0.04906 0.06419 0.06780 0.07368 0.07700 Alpha virt. eigenvalues -- 0.09426 0.10669 0.10755 0.11837 0.12073 Alpha virt. eigenvalues -- 0.12337 0.12603 0.12824 0.14035 0.14697 Alpha virt. eigenvalues -- 0.15346 0.16085 0.16959 0.17091 0.17399 Alpha virt. eigenvalues -- 0.17707 0.18992 0.19349 0.20157 0.20221 Alpha virt. eigenvalues -- 0.20595 0.20766 0.22186 0.22952 0.23103 Alpha virt. eigenvalues -- 0.24147 0.24684 0.25171 0.25745 0.26195 Alpha virt. eigenvalues -- 0.26788 0.27584 0.28354 0.28824 0.29853 Alpha virt. eigenvalues -- 0.30432 0.30887 0.31884 0.33150 0.33327 Alpha virt. eigenvalues -- 0.36152 0.37764 0.38044 0.39440 0.40673 Alpha virt. eigenvalues -- 0.42991 0.43466 0.45072 0.45587 0.46689 Alpha virt. eigenvalues -- 0.48711 0.49287 0.49878 0.50271 0.51254 Alpha virt. eigenvalues -- 0.51588 0.53219 0.54166 0.57049 0.57377 Alpha virt. eigenvalues -- 0.58940 0.59051 0.59461 0.60436 0.60494 Alpha virt. eigenvalues -- 0.62790 0.63773 0.65371 0.66555 0.67257 Alpha virt. eigenvalues -- 0.67796 0.69476 0.71175 0.71947 0.73979 Alpha virt. eigenvalues -- 0.74306 0.76035 0.77301 0.77939 0.78112 Alpha virt. eigenvalues -- 0.79155 0.79183 0.82657 0.83357 0.84627 Alpha virt. eigenvalues -- 0.85161 0.87656 0.88180 0.90154 0.93841 Alpha virt. eigenvalues -- 0.97908 0.97957 0.98995 1.02414 1.03489 Alpha virt. eigenvalues -- 1.04200 1.05556 1.06161 1.06576 1.10885 Alpha virt. eigenvalues -- 1.11044 1.11313 1.12009 1.13999 1.14030 Alpha virt. eigenvalues -- 1.15044 1.16909 1.18195 1.20053 1.21047 Alpha virt. eigenvalues -- 1.22390 1.25054 1.26011 1.26831 1.28507 Alpha virt. eigenvalues -- 1.28895 1.30152 1.31227 1.32156 1.32850 Alpha virt. eigenvalues -- 1.35803 1.39741 1.44168 1.47148 1.48474 Alpha virt. eigenvalues -- 1.49950 1.51733 1.54121 1.58517 1.58957 Alpha virt. eigenvalues -- 1.59777 1.62635 1.63151 1.65201 1.68244 Alpha virt. eigenvalues -- 1.68889 1.70856 1.72925 1.74375 1.74977 Alpha virt. eigenvalues -- 1.78909 1.83049 1.83529 1.87229 1.87725 Alpha virt. eigenvalues -- 1.87848 1.89096 1.91575 2.01783 2.02489 Alpha virt. eigenvalues -- 2.05871 2.09142 2.14881 2.16460 2.25314 Alpha virt. eigenvalues -- 2.26602 2.33712 2.36921 2.46308 2.51157 Alpha virt. eigenvalues -- 2.52112 2.57379 2.59175 2.59356 2.60147 Alpha virt. eigenvalues -- 2.66105 2.67378 2.67800 2.69803 2.73499 Alpha virt. eigenvalues -- 2.74210 2.79256 2.79434 2.81262 2.81565 Alpha virt. eigenvalues -- 2.85037 2.85503 2.88654 2.90542 3.04572 Alpha virt. eigenvalues -- 3.05058 3.06105 3.08565 3.10715 3.12158 Alpha virt. eigenvalues -- 3.15526 3.20985 3.23560 3.23792 3.25696 Alpha virt. eigenvalues -- 3.28337 3.29956 3.31607 3.35955 3.37918 Alpha virt. eigenvalues -- 3.40300 3.42526 3.42763 3.43651 3.47416 Alpha virt. eigenvalues -- 3.50781 3.53477 3.53526 3.55619 3.56132 Alpha virt. eigenvalues -- 3.57660 3.58676 3.61316 3.63024 3.63213 Alpha virt. eigenvalues -- 3.71898 3.73319 3.76280 3.76747 3.77965 Alpha virt. eigenvalues -- 3.86441 3.87607 3.88778 3.89816 3.92507 Alpha virt. eigenvalues -- 3.97359 3.99735 4.07996 4.11697 4.16074 Alpha virt. eigenvalues -- 4.30047 4.42168 4.52884 4.59342 4.63312 Alpha virt. eigenvalues -- 4.76160 4.79710 4.81189 4.84927 4.99303 Alpha virt. eigenvalues -- 5.00705 5.01911 5.02474 5.04329 5.09438 Alpha virt. eigenvalues -- 5.21996 5.27234 5.47201 5.50379 5.97638 Alpha virt. eigenvalues -- 6.02969 6.32398 6.70502 6.72466 6.76778 Alpha virt. eigenvalues -- 6.79858 6.82570 6.84581 6.90585 6.94257 Alpha virt. eigenvalues -- 6.98913 7.02813 7.15610 7.19548 7.23065 Alpha virt. eigenvalues -- 7.24757 7.28130 23.64225 23.92585 23.98351 Alpha virt. eigenvalues -- 24.05660 24.08321 24.15000 24.17307 35.54724 Alpha virt. eigenvalues -- 49.93158 49.97542 50.04281 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 13.130196 -0.163975 -0.000696 -0.827876 -2.001926 -2.820824 2 C -0.163975 9.242234 0.592941 -0.515292 -1.134141 -2.841359 3 C -0.000696 0.592941 6.889014 -0.323080 0.207510 -1.495199 4 C -0.827876 -0.515292 -0.323080 7.397481 0.326365 0.229929 5 C -2.001926 -1.134141 0.207510 0.326365 8.077655 0.437672 6 C -2.820824 -2.841359 -1.495199 0.229929 0.437672 11.842678 7 H 0.043412 0.032054 0.001274 -0.007692 -0.108164 0.387502 8 C -0.958349 0.264732 -0.045805 -0.178710 -0.507229 0.414887 9 O 0.058303 -0.006503 0.049847 -0.189445 0.033434 -0.007366 10 H 0.163016 0.018187 -0.002802 -0.066191 -0.198710 0.037342 11 H -0.004978 0.026144 -0.070808 0.415583 -0.035280 0.019149 12 H 0.018294 -0.062741 0.445108 -0.091273 0.034773 -0.004593 13 H -0.089732 0.484266 -0.079678 0.009938 0.007714 0.019926 14 N -0.061536 -0.147855 -0.020302 0.067972 -0.090883 0.236794 15 O -0.479012 0.074996 0.010422 -0.043761 0.130036 0.232861 16 O -0.468391 0.276563 0.107880 0.004792 0.072668 -0.040730 7 8 9 10 11 12 1 C 0.043412 -0.958349 0.058303 0.163016 -0.004978 0.018294 2 C 0.032054 0.264732 -0.006503 0.018187 0.026144 -0.062741 3 C 0.001274 -0.045805 0.049847 -0.002802 -0.070808 0.445108 4 C -0.007692 -0.178710 -0.189445 -0.066191 0.415583 -0.091273 5 C -0.108164 -0.507229 0.033434 -0.198710 -0.035280 0.034773 6 C 0.387502 0.414887 -0.007366 0.037342 0.019149 -0.004593 7 H 0.503696 0.000490 0.000506 0.009043 -0.000227 0.000083 8 C 0.000490 6.079347 0.383285 0.380877 -0.007470 0.002561 9 O 0.000506 0.383285 8.123508 -0.061151 0.007402 0.000122 10 H 0.009043 0.380877 -0.061151 0.626604 0.000348 0.000030 11 H -0.000227 -0.007470 0.007402 0.000348 0.519209 -0.004753 12 H 0.000083 0.002561 0.000122 0.000030 -0.004753 0.560605 13 H -0.000262 0.002114 -0.000003 -0.000006 -0.000256 -0.004686 14 N -0.017706 -0.015672 -0.000145 -0.002526 0.000314 -0.000248 15 O 0.008708 0.033565 -0.000025 0.000559 0.000014 0.000049 16 O 0.000271 0.005605 0.000011 -0.000036 -0.000014 0.000123 13 14 15 16 1 C -0.089732 -0.061536 -0.479012 -0.468391 2 C 0.484266 -0.147855 0.074996 0.276563 3 C -0.079678 -0.020302 0.010422 0.107880 4 C 0.009938 0.067972 -0.043761 0.004792 5 C 0.007714 -0.090883 0.130036 0.072668 6 C 0.019926 0.236794 0.232861 -0.040730 7 H -0.000262 -0.017706 0.008708 0.000271 8 C 0.002114 -0.015672 0.033565 0.005605 9 O -0.000003 -0.000145 -0.000025 0.000011 10 H -0.000006 -0.002526 0.000559 -0.000036 11 H -0.000256 0.000314 0.000014 -0.000014 12 H -0.004686 -0.000248 0.000049 0.000123 13 H 0.508579 -0.009584 0.000215 0.004355 14 N -0.009584 6.295339 0.406141 0.412611 15 O 0.000215 0.406141 7.818994 -0.053605 16 O 0.004355 0.412611 -0.053605 7.820000 Mulliken charges: 1 1 C 0.464073 2 C -0.140250 3 C -0.265627 4 C -0.208743 5 C 0.748505 6 C -0.648672 7 H 0.147013 8 C 0.145771 9 O -0.391779 10 H 0.095415 11 H 0.135621 12 H 0.106546 13 H 0.147100 14 N -0.052713 15 O -0.140158 16 O -0.142103 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464073 2 C 0.006850 3 C -0.159080 4 C -0.073121 5 C 0.748505 6 C -0.501659 8 C 0.241187 9 O -0.391779 14 N -0.052713 15 O -0.140158 16 O -0.142103 Electronic spatial extent (au): = 1889.2431 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4213 Y= -1.7964 Z= -0.0000 Tot= 2.2907 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.8196 YY= -56.6130 ZZ= -62.6359 XY= -4.5318 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.1301 YY= 12.0765 ZZ= 6.0536 XY= -4.5318 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.2106 YYY= -5.1310 ZZZ= -0.0000 XYY= 2.1033 XXY= -26.2777 XXZ= -0.0000 XZZ= -7.0310 YZZ= 4.3961 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2068.2935 YYYY= -571.7099 ZZZZ= -64.0530 XXXY= -235.3461 XXXZ= -0.0000 YYYX= -124.3938 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -426.0278 XXZZ= -281.6349 YYZZ= -121.9648 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -36.8548 N-N= 5.578514712861D+02 E-N=-2.401929508609D+03 KE= 5.482408979392D+02 Symmetry A' KE= 5.291773899029D+02 Symmetry A" KE= 1.906350803628D+01 B after Tr= -0.004771 -0.000000 0.004582 Rot= 1.000000 -0.000000 -0.000362 -0.000000 Ang= -0.04 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,5,B7,6,A6,1,D5,0 O,8,B8,5,A7,6,D6,0 H,8,B9,5,A8,6,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,4,A10,5,D9,0 H,2,B12,1,A11,6,D10,0 N,1,B13,2,A12,3,D11,0 O,14,B14,1,A13,2,D12,0 O,14,B15,1,A14,2,D13,0 Variables: B1=1.38808654 B2=1.39214338 B3=1.3870189 B4=1.39920617 B5=1.38642742 B6=1.08221548 B7=1.48421068 B8=1.20752349 B9=1.10870875 B10=1.0829244 B11=1.08259641 B12=1.08069946 B13=1.477063 B14=1.22428102 B15=1.22404347 A1=118.84783108 A2=120.20269985 A3=120.21080901 A4=121.94334783 A5=119.76156613 A6=119.27869547 A7=124.24853851 A8=114.84074226 A9=118.53453894 A10=120.21621037 A11=119.429692 A12=119.08243315 A13=117.49114282 A14=117.59461185 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=0. D8=180. D9=180. D10=180. D11=180. D12=180. D13=0. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C7H5N1O3\ESSELMAN\28-Ma y-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C7H5O3N 3-nitrobenzaldehyde isomer 2\\0,1\C,-0.0006947449,0.,0.0045500759\C,-0.0026148313,0.,1.39 26352852\C,1.2158391208,0.,2.0660097475\C,2.4063614969,0.,1.3543371377 \C,2.390258685,0.,-0.0447763685\C,1.1768017966,0.,-0.7273535285\H,1.13 70977162,0.,-1.8088404338\C,3.6576032714,0.,-0.8172522804\O,4.75737801 86,0.,-0.3186457491\H,3.5316606448,0.,-1.9187846393\H,3.3636326945,0., 1.8606543504\H,1.2281961672,0.,3.1485356306\H,-0.9445936931,0.,1.92234 00565\N,-1.2905371956,0.,-0.7151870594\O,-1.2548464823,0.,-1.938947732 8\O,-2.3142615921,0.,-0.0441648744\\Version=ES64L-G16RevC.01\State=1-A '\HF=-550.244891\RMSD=6.537e-09\RMSF=6.695e-05\Dipole=0.3164007,0.,0.8 43863\Quadrupole=-13.3422072,4.5006905,8.8415167,0.,-3.7962752,0.\PG=C S [SG(C7H5N1O3)]\\@ The archive entry for this job was punched. The hours that make us happy make us wise. -- John Masefield Job cpu time: 0 days 0 hours 27 minutes 41.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 45.6 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Wed May 28 13:41:33 2025. 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-1704971/262424/Gau-388775.chk" ------------------------------------ C7H5O3N 3-nitrobenzaldehyde isomer 2 ------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0006947449,0.,0.0045500759 C,0,-0.0026148313,0.,1.3926352852 C,0,1.2158391208,0.,2.0660097475 C,0,2.4063614969,0.,1.3543371377 C,0,2.390258685,0.,-0.0447763685 C,0,1.1768017966,0.,-0.7273535285 H,0,1.1370977162,0.,-1.8088404338 C,0,3.6576032714,0.,-0.8172522804 O,0,4.7573780186,0.,-0.3186457491 H,0,3.5316606448,0.,-1.9187846393 H,0,3.3636326945,0.,1.8606543504 H,0,1.2281961672,0.,3.1485356306 H,0,-0.9445936931,0.,1.9223400565 N,0,-1.2905371956,0.,-0.7151870594 O,0,-1.2548464823,0.,-1.9389477328 O,0,-2.3142615921,0.,-0.0441648744 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3881 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3864 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.4771 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3921 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.0807 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.387 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.0826 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3992 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0829 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3923 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4842 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0822 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.2075 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.1087 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.2243 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.224 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.9433 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 119.0824 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 118.9742 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.8478 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 119.4297 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 121.7225 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.2027 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 119.5811 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 120.2162 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.2108 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.2547 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 118.5345 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.0174 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 120.7039 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 119.2787 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 118.7779 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.7616 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 121.4606 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 124.2485 calculate D2E/DX2 analytically ! ! A20 A(5,8,10) 114.8407 calculate D2E/DX2 analytically ! ! A21 A(9,8,10) 120.9107 calculate D2E/DX2 analytically ! ! A22 A(1,14,15) 117.4911 calculate D2E/DX2 analytically ! ! A23 A(1,14,16) 117.5946 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 124.9142 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) 180.0 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,13) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,15) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,16) 0.0 calculate D2E/DX2 analytically ! ! D11 D(6,1,14,15) 0.0 calculate D2E/DX2 analytically ! ! D12 D(6,1,14,16) 180.0 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,12) 180.0 calculate D2E/DX2 analytically ! ! D15 D(13,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D16 D(13,2,3,12) 0.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,11) 180.0 calculate D2E/DX2 analytically ! ! D19 D(12,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D20 D(12,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D27 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D28 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D29 D(4,5,8,9) 0.0 calculate D2E/DX2 analytically ! ! D30 D(4,5,8,10) 180.0 calculate D2E/DX2 analytically ! ! D31 D(6,5,8,9) 180.0 calculate D2E/DX2 analytically ! ! D32 D(6,5,8,10) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000695 0.000000 0.004550 2 6 0 -0.002615 0.000000 1.392635 3 6 0 1.215839 0.000000 2.066010 4 6 0 2.406361 -0.000000 1.354337 5 6 0 2.390259 -0.000000 -0.044776 6 6 0 1.176802 -0.000000 -0.727354 7 1 0 1.137098 -0.000000 -1.808840 8 6 0 3.657603 -0.000000 -0.817252 9 8 0 4.757378 -0.000000 -0.318646 10 1 0 3.531661 -0.000000 -1.918785 11 1 0 3.363633 -0.000000 1.860654 12 1 0 1.228196 0.000000 3.148536 13 1 0 -0.944594 0.000000 1.922340 14 7 0 -1.290537 0.000000 -0.715187 15 8 0 -1.254846 0.000000 -1.938948 16 8 0 -2.314262 0.000000 -0.044165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388087 0.000000 3 C 2.393652 1.392143 0.000000 4 C 2.759682 2.409281 1.387019 0.000000 5 C 2.391462 2.791415 2.415508 1.399206 0.000000 6 C 1.386427 2.425979 2.793636 2.417696 1.392260 7 H 2.140784 3.398292 3.875650 3.408331 2.163870 8 C 3.749467 4.275605 3.778282 2.506273 1.484211 9 O 4.769037 5.058262 4.269553 2.885507 2.382910 10 H 4.022033 4.843202 4.608863 3.461159 2.194244 11 H 3.842372 3.398627 2.157588 1.082924 2.139655 12 H 3.375621 2.144314 1.082596 2.146444 3.398181 13 H 2.137490 1.080699 2.165205 3.398754 3.871794 14 N 1.477063 2.470154 3.743925 4.236743 3.741351 15 O 2.313024 3.559147 4.705738 4.924446 4.107880 16 O 2.314080 2.721784 4.112718 4.923423 4.704520 6 7 8 9 10 6 C 0.000000 7 H 1.082215 0.000000 8 C 2.482430 2.708541 0.000000 9 O 3.603827 3.914985 1.207523 0.000000 10 H 2.639104 2.397086 1.108709 2.015646 0.000000 11 H 3.388217 4.292161 2.693994 2.586866 3.783172 12 H 3.876230 4.958213 4.650752 4.947370 5.566299 13 H 3.394289 4.272604 5.355892 6.126541 5.898397 14 N 2.467369 2.662609 4.949193 6.060901 4.970135 15 O 2.716776 2.395480 5.038885 6.226734 4.786550 16 O 3.557284 3.876333 6.021697 7.076965 6.139137 11 12 13 14 15 11 H 0.000000 12 H 2.493738 0.000000 13 H 4.308668 2.494909 0.000000 14 N 5.319423 4.612198 2.660118 0.000000 15 O 5.980579 5.661094 3.873732 1.224281 0.000000 16 O 5.988891 4.768893 2.396483 1.224043 2.170844 16 16 O 0.000000 Stoichiometry C7H5NO3 Framework group CS[SG(C7H5NO3)] Deg. of freedom 29 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.897428 -0.304288 -0.000000 2 6 0 -0.474972 -1.626527 -0.000000 3 6 0 0.890992 -1.895240 0.000000 4 6 0 1.807005 -0.853731 0.000000 5 6 0 1.364019 0.473499 0.000000 6 6 0 0.000000 0.752502 -0.000000 7 1 0 -0.368372 1.770093 -0.000000 8 6 0 2.334593 1.596382 0.000000 9 8 0 3.534137 1.457797 0.000000 10 1 0 1.877982 2.606700 0.000000 11 1 0 2.873223 -1.043216 0.000000 12 1 0 1.233643 -2.922180 0.000000 13 1 0 -1.209958 -2.418807 -0.000000 14 7 0 -2.345534 -0.013252 -0.000000 15 8 0 -2.685608 1.162849 -0.000000 16 8 0 -3.115158 -0.965072 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5499036 0.6887318 0.5422653 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 256 symmetry adapted cartesian basis functions of A' symmetry. There are 93 symmetry adapted cartesian basis functions of A" symmetry. There are 234 symmetry adapted basis functions of A' symmetry. There are 93 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 557.8514712861 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= 1.93D-06 NBF= 234 93 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 234 93 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262424/Gau-388775.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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') 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) = -550.244890983 A.U. after 1 cycles NFock= 1 Conv=0.41D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 327 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 0.25204633D+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 symmetry-blocked form, NReq=2182670223. 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= 1.95D+02 8.40D+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= 1.12D+02 3.85D+00. 48 vectors produced by pass 2 Test12= 2.20D-14 1.96D-09 XBig12= 1.10D+00 1.90D-01. 48 vectors produced by pass 3 Test12= 2.20D-14 1.96D-09 XBig12= 5.64D-03 9.30D-03. 48 vectors produced by pass 4 Test12= 2.20D-14 1.96D-09 XBig12= 1.68D-05 4.58D-04. 48 vectors produced by pass 5 Test12= 2.20D-14 1.96D-09 XBig12= 2.72D-08 2.09D-05. 26 vectors produced by pass 6 Test12= 2.20D-14 1.96D-09 XBig12= 3.76D-11 6.49D-07. 3 vectors produced by pass 7 Test12= 2.20D-14 1.96D-09 XBig12= 4.94D-14 3.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 317 with 51 vectors. Isotropic polarizability for W= 0.000000 103.08 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 -- -19.17901 -19.17896 -19.14689 -14.57391 -10.28598 Alpha occ. eigenvalues -- -10.26400 -10.23201 -10.23068 -10.22588 -10.22489 Alpha occ. eigenvalues -- -10.22222 -1.25514 -1.08229 -1.07724 -0.92318 Alpha occ. eigenvalues -- -0.83811 -0.81258 -0.73047 -0.69149 -0.64864 Alpha occ. eigenvalues -- -0.60082 -0.57234 -0.56023 -0.54452 -0.53728 Alpha occ. eigenvalues -- -0.51853 -0.49616 -0.47848 -0.46283 -0.44357 Alpha occ. eigenvalues -- -0.41697 -0.40698 -0.40490 -0.33988 -0.33732 Alpha occ. eigenvalues -- -0.32070 -0.31087 -0.30710 -0.28931 Alpha virt. eigenvalues -- -0.12070 -0.09715 -0.04397 -0.00863 0.00291 Alpha virt. eigenvalues -- 0.00467 0.02002 0.02480 0.03616 0.04000 Alpha virt. eigenvalues -- 0.04906 0.06419 0.06780 0.07368 0.07700 Alpha virt. eigenvalues -- 0.09426 0.10669 0.10755 0.11837 0.12073 Alpha virt. eigenvalues -- 0.12337 0.12603 0.12824 0.14035 0.14697 Alpha virt. eigenvalues -- 0.15346 0.16085 0.16959 0.17091 0.17399 Alpha virt. eigenvalues -- 0.17707 0.18992 0.19349 0.20157 0.20221 Alpha virt. eigenvalues -- 0.20595 0.20766 0.22186 0.22952 0.23103 Alpha virt. eigenvalues -- 0.24147 0.24684 0.25171 0.25745 0.26195 Alpha virt. eigenvalues -- 0.26788 0.27584 0.28354 0.28824 0.29853 Alpha virt. eigenvalues -- 0.30432 0.30887 0.31884 0.33150 0.33327 Alpha virt. eigenvalues -- 0.36152 0.37764 0.38044 0.39440 0.40673 Alpha virt. eigenvalues -- 0.42991 0.43466 0.45072 0.45587 0.46689 Alpha virt. eigenvalues -- 0.48711 0.49287 0.49878 0.50271 0.51254 Alpha virt. eigenvalues -- 0.51588 0.53219 0.54166 0.57049 0.57377 Alpha virt. eigenvalues -- 0.58940 0.59051 0.59461 0.60436 0.60494 Alpha virt. eigenvalues -- 0.62790 0.63773 0.65371 0.66555 0.67257 Alpha virt. eigenvalues -- 0.67796 0.69476 0.71175 0.71947 0.73979 Alpha virt. eigenvalues -- 0.74306 0.76035 0.77301 0.77939 0.78112 Alpha virt. eigenvalues -- 0.79155 0.79183 0.82657 0.83357 0.84627 Alpha virt. eigenvalues -- 0.85161 0.87656 0.88180 0.90154 0.93841 Alpha virt. eigenvalues -- 0.97908 0.97957 0.98995 1.02414 1.03489 Alpha virt. eigenvalues -- 1.04200 1.05556 1.06161 1.06576 1.10885 Alpha virt. eigenvalues -- 1.11044 1.11313 1.12009 1.13999 1.14030 Alpha virt. eigenvalues -- 1.15044 1.16909 1.18195 1.20053 1.21047 Alpha virt. eigenvalues -- 1.22390 1.25054 1.26011 1.26831 1.28507 Alpha virt. eigenvalues -- 1.28895 1.30152 1.31227 1.32156 1.32850 Alpha virt. eigenvalues -- 1.35803 1.39741 1.44168 1.47148 1.48474 Alpha virt. eigenvalues -- 1.49950 1.51733 1.54121 1.58517 1.58957 Alpha virt. eigenvalues -- 1.59777 1.62635 1.63151 1.65201 1.68244 Alpha virt. eigenvalues -- 1.68889 1.70856 1.72925 1.74375 1.74977 Alpha virt. eigenvalues -- 1.78909 1.83049 1.83529 1.87229 1.87725 Alpha virt. eigenvalues -- 1.87848 1.89096 1.91575 2.01783 2.02489 Alpha virt. eigenvalues -- 2.05871 2.09142 2.14881 2.16460 2.25314 Alpha virt. eigenvalues -- 2.26602 2.33712 2.36921 2.46308 2.51157 Alpha virt. eigenvalues -- 2.52112 2.57379 2.59175 2.59356 2.60147 Alpha virt. eigenvalues -- 2.66105 2.67378 2.67800 2.69803 2.73499 Alpha virt. eigenvalues -- 2.74210 2.79256 2.79434 2.81262 2.81565 Alpha virt. eigenvalues -- 2.85037 2.85503 2.88654 2.90542 3.04572 Alpha virt. eigenvalues -- 3.05058 3.06105 3.08565 3.10715 3.12158 Alpha virt. eigenvalues -- 3.15526 3.20985 3.23560 3.23792 3.25696 Alpha virt. eigenvalues -- 3.28337 3.29956 3.31607 3.35955 3.37918 Alpha virt. eigenvalues -- 3.40300 3.42526 3.42763 3.43651 3.47416 Alpha virt. eigenvalues -- 3.50781 3.53477 3.53526 3.55619 3.56132 Alpha virt. eigenvalues -- 3.57660 3.58676 3.61316 3.63024 3.63213 Alpha virt. eigenvalues -- 3.71898 3.73319 3.76280 3.76747 3.77965 Alpha virt. eigenvalues -- 3.86441 3.87607 3.88778 3.89816 3.92507 Alpha virt. eigenvalues -- 3.97359 3.99735 4.07996 4.11697 4.16074 Alpha virt. eigenvalues -- 4.30047 4.42168 4.52884 4.59342 4.63312 Alpha virt. eigenvalues -- 4.76160 4.79710 4.81189 4.84927 4.99303 Alpha virt. eigenvalues -- 5.00705 5.01911 5.02474 5.04329 5.09438 Alpha virt. eigenvalues -- 5.21996 5.27234 5.47201 5.50379 5.97638 Alpha virt. eigenvalues -- 6.02969 6.32398 6.70502 6.72466 6.76778 Alpha virt. eigenvalues -- 6.79858 6.82570 6.84581 6.90585 6.94257 Alpha virt. eigenvalues -- 6.98913 7.02813 7.15610 7.19548 7.23065 Alpha virt. eigenvalues -- 7.24757 7.28130 23.64225 23.92585 23.98351 Alpha virt. eigenvalues -- 24.05660 24.08321 24.15000 24.17307 35.54724 Alpha virt. eigenvalues -- 49.93158 49.97542 50.04281 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 13.130197 -0.163975 -0.000696 -0.827876 -2.001927 -2.820825 2 C -0.163975 9.242234 0.592941 -0.515292 -1.134141 -2.841360 3 C -0.000696 0.592941 6.889014 -0.323080 0.207510 -1.495199 4 C -0.827876 -0.515292 -0.323080 7.397481 0.326365 0.229929 5 C -2.001927 -1.134141 0.207510 0.326365 8.077656 0.437672 6 C -2.820825 -2.841360 -1.495199 0.229929 0.437672 11.842679 7 H 0.043412 0.032054 0.001274 -0.007692 -0.108164 0.387502 8 C -0.958349 0.264732 -0.045805 -0.178710 -0.507229 0.414887 9 O 0.058303 -0.006503 0.049847 -0.189445 0.033434 -0.007366 10 H 0.163016 0.018187 -0.002802 -0.066191 -0.198710 0.037342 11 H -0.004978 0.026144 -0.070808 0.415583 -0.035280 0.019149 12 H 0.018294 -0.062741 0.445108 -0.091273 0.034773 -0.004593 13 H -0.089732 0.484266 -0.079678 0.009938 0.007714 0.019926 14 N -0.061536 -0.147855 -0.020302 0.067972 -0.090883 0.236794 15 O -0.479012 0.074996 0.010422 -0.043761 0.130036 0.232861 16 O -0.468391 0.276563 0.107880 0.004792 0.072668 -0.040730 7 8 9 10 11 12 1 C 0.043412 -0.958349 0.058303 0.163016 -0.004978 0.018294 2 C 0.032054 0.264732 -0.006503 0.018187 0.026144 -0.062741 3 C 0.001274 -0.045805 0.049847 -0.002802 -0.070808 0.445108 4 C -0.007692 -0.178710 -0.189445 -0.066191 0.415583 -0.091273 5 C -0.108164 -0.507229 0.033434 -0.198710 -0.035280 0.034773 6 C 0.387502 0.414887 -0.007366 0.037342 0.019149 -0.004593 7 H 0.503696 0.000490 0.000506 0.009043 -0.000227 0.000083 8 C 0.000490 6.079347 0.383285 0.380877 -0.007470 0.002561 9 O 0.000506 0.383285 8.123508 -0.061151 0.007402 0.000122 10 H 0.009043 0.380877 -0.061151 0.626604 0.000348 0.000030 11 H -0.000227 -0.007470 0.007402 0.000348 0.519209 -0.004753 12 H 0.000083 0.002561 0.000122 0.000030 -0.004753 0.560605 13 H -0.000262 0.002114 -0.000003 -0.000006 -0.000256 -0.004686 14 N -0.017706 -0.015672 -0.000145 -0.002526 0.000314 -0.000248 15 O 0.008708 0.033565 -0.000025 0.000559 0.000014 0.000049 16 O 0.000271 0.005605 0.000011 -0.000036 -0.000014 0.000123 13 14 15 16 1 C -0.089732 -0.061536 -0.479012 -0.468391 2 C 0.484266 -0.147855 0.074996 0.276563 3 C -0.079678 -0.020302 0.010422 0.107880 4 C 0.009938 0.067972 -0.043761 0.004792 5 C 0.007714 -0.090883 0.130036 0.072668 6 C 0.019926 0.236794 0.232861 -0.040730 7 H -0.000262 -0.017706 0.008708 0.000271 8 C 0.002114 -0.015672 0.033565 0.005605 9 O -0.000003 -0.000145 -0.000025 0.000011 10 H -0.000006 -0.002526 0.000559 -0.000036 11 H -0.000256 0.000314 0.000014 -0.000014 12 H -0.004686 -0.000248 0.000049 0.000123 13 H 0.508579 -0.009584 0.000215 0.004355 14 N -0.009584 6.295339 0.406141 0.412611 15 O 0.000215 0.406141 7.818994 -0.053605 16 O 0.004355 0.412611 -0.053605 7.820000 Mulliken charges: 1 1 C 0.464073 2 C -0.140250 3 C -0.265626 4 C -0.208742 5 C 0.748505 6 C -0.648672 7 H 0.147013 8 C 0.145771 9 O -0.391779 10 H 0.095415 11 H 0.135621 12 H 0.106546 13 H 0.147100 14 N -0.052714 15 O -0.140158 16 O -0.142103 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464073 2 C 0.006850 3 C -0.159080 4 C -0.073121 5 C 0.748505 6 C -0.501659 8 C 0.241186 9 O -0.391779 14 N -0.052714 15 O -0.140158 16 O -0.142103 APT charges: 1 1 C -0.135478 2 C 0.034245 3 C -0.108467 4 C 0.057732 5 C -0.315665 6 C 0.037796 7 H 0.109784 8 C 0.941616 9 O -0.719567 10 H -0.047814 11 H 0.087600 12 H 0.047074 13 H 0.110886 14 N 1.211392 15 O -0.651066 16 O -0.660069 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.135478 2 C 0.145130 3 C -0.061393 4 C 0.145333 5 C -0.315665 6 C 0.147580 8 C 0.893802 9 O -0.719567 14 N 1.211392 15 O -0.651066 16 O -0.660069 Electronic spatial extent (au): = 1889.2431 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4213 Y= -1.7964 Z= -0.0000 Tot= 2.2907 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.8196 YY= -56.6130 ZZ= -62.6359 XY= -4.5318 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.1301 YY= 12.0765 ZZ= 6.0536 XY= -4.5318 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.2106 YYY= -5.1310 ZZZ= -0.0000 XYY= 2.1033 XXY= -26.2777 XXZ= -0.0000 XZZ= -7.0310 YZZ= 4.3961 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2068.2933 YYYY= -571.7099 ZZZZ= -64.0530 XXXY= -235.3460 XXXZ= -0.0000 YYYX= -124.3938 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -426.0278 XXZZ= -281.6349 YYZZ= -121.9648 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -36.8548 N-N= 5.578514712861D+02 E-N=-2.401929509279D+03 KE= 5.482408972151D+02 Symmetry A' KE= 5.291773894223D+02 Symmetry A" KE= 1.906350779285D+01 Exact polarizability: 141.506 8.999 115.429 0.000 -0.000 52.300 Approx polarizability: 223.812 14.336 209.340 0.000 -0.000 82.952 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.3582 -0.0005 -0.0004 0.0003 2.6479 3.5825 Low frequencies --- 48.7407 96.1670 162.4977 Diagonal vibrational polarizability: 12.2736485 17.4425172 44.8660233 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 -- 48.7336 96.1669 162.4977 Red. masses -- 12.4141 5.7642 8.9180 Frc consts -- 0.0174 0.0314 0.1387 IR Inten -- 0.6033 10.5925 10.1225 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.04 0.00 -0.00 -0.10 0.02 -0.15 0.00 2 6 0.00 -0.00 -0.14 -0.00 -0.00 0.04 -0.02 -0.17 -0.00 3 6 0.00 -0.00 -0.22 0.00 -0.00 0.03 -0.00 -0.16 -0.00 4 6 0.00 -0.00 -0.14 0.00 -0.00 -0.07 0.03 -0.18 0.00 5 6 0.00 -0.00 -0.01 0.00 -0.00 -0.23 0.04 -0.17 0.00 6 6 0.00 -0.00 0.00 0.00 -0.00 -0.29 0.05 -0.20 0.00 7 1 0.00 -0.00 0.07 0.00 -0.00 -0.39 0.06 -0.20 0.00 8 6 -0.00 0.00 0.14 -0.00 0.00 -0.18 -0.20 0.03 0.00 9 8 -0.00 0.00 0.20 -0.00 0.00 0.38 -0.17 0.41 -0.00 10 1 -0.00 -0.00 0.19 -0.00 -0.00 -0.65 -0.50 -0.10 0.00 11 1 -0.00 -0.00 -0.17 0.00 -0.00 -0.01 0.03 -0.22 0.00 12 1 0.00 -0.00 -0.33 0.00 -0.00 0.15 -0.01 -0.17 -0.00 13 1 -0.00 0.00 -0.16 -0.00 -0.00 0.17 -0.02 -0.17 -0.00 14 7 -0.00 0.00 0.03 0.00 0.00 0.04 0.07 0.07 -0.00 15 8 0.00 0.00 -0.50 0.00 0.00 0.17 0.30 0.13 -0.00 16 8 -0.00 0.00 0.62 -0.00 0.00 0.06 -0.10 0.21 -0.00 4 5 6 A" A" A' Frequencies -- 182.4789 235.8403 280.3443 Red. masses -- 4.9988 2.4702 6.6063 Frc consts -- 0.0981 0.0809 0.3059 IR Inten -- 0.0156 7.1147 2.8039 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.28 0.00 0.00 -0.06 0.01 0.15 0.00 2 6 0.00 0.00 -0.27 -0.00 0.00 0.13 -0.14 0.11 -0.00 3 6 0.00 0.00 0.06 -0.00 -0.00 0.05 -0.19 -0.09 -0.00 4 6 -0.00 0.00 0.30 -0.00 -0.00 -0.12 -0.03 -0.22 0.00 5 6 -0.00 0.00 0.07 0.00 -0.00 -0.12 0.15 -0.14 0.00 6 6 -0.00 0.00 -0.19 0.00 0.00 -0.15 0.16 0.03 0.00 7 1 -0.00 0.00 -0.25 0.00 0.00 -0.16 0.31 0.09 0.00 8 6 0.00 -0.00 0.08 0.00 -0.00 0.23 0.09 -0.04 -0.00 9 8 0.00 -0.00 -0.10 0.00 0.00 -0.05 0.12 0.28 0.00 10 1 0.00 0.00 0.22 -0.00 -0.00 0.83 -0.14 -0.14 -0.00 11 1 0.00 0.00 0.60 -0.00 -0.00 -0.14 -0.06 -0.40 0.00 12 1 0.00 0.00 0.17 -0.00 -0.00 0.17 -0.36 -0.14 -0.00 13 1 0.00 0.00 -0.39 -0.00 0.00 0.33 -0.25 0.22 -0.00 14 7 -0.00 -0.00 -0.03 -0.00 0.00 -0.01 -0.03 0.04 0.00 15 8 -0.00 -0.00 0.13 -0.00 -0.00 0.02 -0.26 -0.04 0.00 16 8 -0.00 -0.00 0.14 0.00 -0.00 0.00 0.16 -0.12 0.00 7 8 9 A' A" A' Frequencies -- 365.0421 431.7296 432.9319 Red. masses -- 11.0908 3.0609 8.0772 Frc consts -- 0.8708 0.3361 0.8920 IR Inten -- 0.5336 0.4310 1.2918 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.13 -0.00 -0.00 -0.00 -0.15 -0.03 -0.09 -0.00 2 6 -0.09 0.09 -0.00 -0.00 -0.00 -0.13 -0.24 -0.11 0.00 3 6 -0.15 -0.03 0.00 -0.00 0.00 0.25 -0.26 0.01 -0.00 4 6 -0.18 -0.03 -0.00 -0.00 0.00 -0.14 -0.30 0.08 -0.00 5 6 -0.16 -0.02 -0.00 0.00 0.00 -0.12 -0.04 0.18 0.00 6 6 -0.04 0.14 0.00 -0.00 -0.00 0.21 -0.09 0.04 -0.00 7 1 -0.02 0.15 0.00 -0.00 -0.00 0.60 -0.29 -0.04 -0.00 8 6 -0.28 -0.06 -0.00 0.00 0.00 -0.03 0.23 0.14 -0.00 9 8 -0.31 -0.15 0.00 0.00 0.00 0.02 0.24 0.12 -0.00 10 1 -0.27 -0.05 -0.00 0.00 0.00 0.05 0.31 0.17 -0.00 11 1 -0.17 0.00 0.00 -0.00 -0.00 -0.24 -0.32 -0.06 -0.00 12 1 -0.19 -0.04 0.00 0.00 0.00 0.59 -0.13 0.06 -0.00 13 1 -0.21 0.22 -0.00 -0.00 -0.00 -0.21 -0.30 -0.05 0.00 14 7 0.30 0.05 -0.00 -0.00 -0.00 -0.06 0.09 -0.15 -0.00 15 8 0.19 0.02 0.00 0.00 -0.00 0.02 0.30 -0.10 -0.00 16 8 0.51 -0.11 0.00 -0.00 0.00 0.04 -0.02 -0.08 -0.00 10 11 12 A" A' A' Frequencies -- 491.1096 545.3269 661.0957 Red. masses -- 4.2302 6.9168 6.6960 Frc consts -- 0.6011 1.2119 1.7242 IR Inten -- 2.8632 0.6188 8.6740 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.30 0.02 0.21 0.00 -0.12 -0.05 -0.00 2 6 0.00 0.00 0.18 0.04 0.32 -0.00 -0.23 0.03 0.00 3 6 0.00 -0.00 -0.04 -0.02 0.05 0.00 -0.16 0.35 -0.00 4 6 0.00 -0.00 -0.12 0.08 -0.09 -0.00 0.20 0.04 0.00 5 6 -0.00 -0.00 0.34 0.03 -0.08 -0.00 0.22 0.02 -0.00 6 6 0.00 0.00 0.02 0.09 0.21 0.00 0.19 -0.29 0.00 7 1 0.00 0.00 -0.01 0.37 0.30 -0.00 0.25 -0.27 0.00 8 6 -0.00 -0.00 -0.01 -0.07 -0.09 -0.00 -0.06 0.18 -0.00 9 8 -0.00 0.00 -0.01 -0.07 -0.00 0.00 -0.11 -0.12 -0.00 10 1 -0.00 -0.00 -0.48 -0.16 -0.13 0.00 0.03 0.22 0.00 11 1 0.00 0.00 -0.46 0.07 -0.10 0.00 0.13 -0.33 0.00 12 1 -0.00 -0.00 -0.11 -0.25 -0.02 0.00 -0.24 0.33 -0.00 13 1 0.00 0.00 0.51 -0.07 0.43 -0.00 -0.05 -0.13 0.00 14 7 -0.00 -0.00 -0.15 -0.04 -0.21 0.00 -0.02 -0.01 -0.00 15 8 -0.00 -0.00 0.07 0.26 -0.16 -0.00 0.06 0.00 0.00 16 8 -0.00 -0.00 0.06 -0.27 -0.07 -0.00 0.03 -0.07 0.00 13 14 15 A" A' A" Frequencies -- 674.9196 720.9837 756.0245 Red. masses -- 2.6240 7.5489 3.5818 Frc consts -- 0.7042 2.3120 1.2062 IR Inten -- 14.1775 44.0168 35.8745 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.13 0.30 -0.00 -0.00 0.00 0.00 -0.14 2 6 -0.00 -0.00 -0.13 -0.02 -0.12 0.00 -0.00 -0.00 -0.08 3 6 -0.00 0.00 0.18 -0.04 -0.24 -0.00 -0.00 0.00 -0.04 4 6 0.00 0.00 -0.14 -0.12 -0.07 0.00 0.00 0.00 -0.06 5 6 0.00 0.00 0.19 0.16 0.16 -0.00 0.00 -0.00 0.09 6 6 0.00 -0.00 -0.14 0.23 0.12 0.00 0.00 -0.00 -0.05 7 1 0.00 -0.00 -0.50 0.13 0.08 0.00 0.00 -0.00 0.28 8 6 -0.00 0.00 0.03 -0.05 0.35 -0.00 -0.00 0.00 0.02 9 8 -0.00 -0.00 -0.01 -0.15 -0.14 -0.00 -0.00 -0.00 -0.01 10 1 0.00 0.00 -0.12 0.12 0.43 0.00 0.00 0.00 -0.19 11 1 0.00 -0.00 -0.58 -0.15 -0.24 0.00 0.00 -0.00 0.25 12 1 -0.00 0.00 0.05 0.08 -0.20 -0.00 -0.00 0.00 0.56 13 1 -0.00 -0.00 -0.50 -0.29 0.12 -0.00 0.00 -0.00 0.56 14 7 0.00 -0.00 0.05 0.09 -0.04 -0.00 0.00 -0.00 0.37 15 8 -0.00 -0.00 -0.01 -0.14 -0.13 0.00 -0.00 0.00 -0.11 16 8 0.00 -0.00 -0.01 -0.12 0.15 0.00 0.00 -0.00 -0.11 16 17 18 A' A" A' Frequencies -- 830.6837 831.6236 916.9968 Red. masses -- 7.4355 1.6278 5.4196 Frc consts -- 3.0230 0.6633 2.6851 IR Inten -- 21.5695 14.1396 27.3611 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.05 -0.00 -0.00 -0.00 0.12 -0.17 0.01 -0.00 2 6 0.08 0.07 0.00 0.00 0.00 -0.08 0.04 0.19 -0.00 3 6 0.08 -0.28 0.00 0.00 -0.00 -0.07 -0.01 -0.04 0.00 4 6 0.07 -0.18 0.00 -0.00 -0.00 -0.08 0.18 -0.14 0.00 5 6 -0.01 0.03 0.00 -0.00 0.00 0.05 -0.11 -0.06 0.00 6 6 -0.07 0.01 -0.00 -0.00 0.00 0.00 -0.22 -0.10 -0.00 7 1 0.00 0.04 0.00 0.00 0.00 -0.18 -0.37 -0.15 0.00 8 6 0.05 0.35 -0.00 0.00 0.00 0.01 0.05 0.18 -0.00 9 8 -0.01 -0.07 -0.00 0.00 -0.00 -0.01 0.05 -0.01 0.00 10 1 0.28 0.46 0.00 -0.00 0.00 -0.10 0.23 0.26 0.00 11 1 0.08 -0.14 -0.00 -0.00 -0.00 0.46 0.19 -0.10 -0.00 12 1 -0.15 -0.37 -0.00 -0.00 -0.00 0.74 -0.48 -0.20 -0.00 13 1 0.05 0.10 -0.00 -0.00 0.00 0.38 0.06 0.18 0.00 14 7 -0.24 0.05 0.00 -0.00 0.00 -0.12 0.20 -0.04 0.00 15 8 0.14 0.25 -0.00 0.00 -0.00 0.03 -0.06 -0.19 -0.00 16 8 0.05 -0.27 -0.00 -0.00 0.00 0.03 0.05 0.21 -0.00 19 20 21 A" A" A" Frequencies -- 930.8561 971.8413 1012.9345 Red. masses -- 1.3958 1.3990 1.3759 Frc consts -- 0.7126 0.7785 0.8317 IR Inten -- 6.6551 1.4353 0.0229 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.06 -0.00 0.00 0.06 0.00 -0.00 -0.00 2 6 0.00 0.00 0.04 0.00 0.00 -0.12 0.00 0.00 0.07 3 6 0.00 0.00 0.01 0.00 -0.00 0.02 0.00 -0.00 -0.12 4 6 -0.00 -0.00 -0.04 -0.00 0.00 0.10 -0.00 0.00 0.09 5 6 -0.00 0.00 0.02 0.00 0.00 -0.00 -0.00 0.00 0.03 6 6 -0.00 -0.00 -0.15 0.00 -0.00 -0.06 0.00 -0.00 -0.04 7 1 0.00 -0.00 0.87 0.00 -0.00 0.32 0.00 -0.00 0.17 8 6 0.00 -0.00 0.06 0.00 0.00 -0.03 0.00 -0.00 -0.06 9 8 0.00 0.00 -0.02 -0.00 -0.00 0.01 0.00 0.00 0.02 10 1 -0.00 -0.00 -0.31 -0.00 -0.00 0.12 -0.00 -0.00 0.25 11 1 -0.00 -0.00 0.23 -0.00 0.00 -0.57 -0.00 -0.00 -0.50 12 1 0.00 0.00 -0.07 0.00 0.00 -0.11 -0.00 -0.00 0.67 13 1 -0.00 0.00 -0.22 0.00 0.00 0.71 0.00 0.00 -0.43 14 7 -0.00 0.00 -0.04 -0.00 0.00 -0.04 -0.00 0.00 0.00 15 8 0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 16 8 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 22 23 24 A' A" A' Frequencies -- 1020.1724 1032.6957 1100.9011 Red. masses -- 6.2504 1.7780 1.7650 Frc consts -- 3.8327 1.1172 1.2604 IR Inten -- 0.9341 1.7757 28.1557 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.00 -0.00 -0.00 0.00 -0.14 0.05 0.00 2 6 -0.26 -0.29 -0.00 -0.00 -0.00 -0.00 -0.11 -0.03 0.00 3 6 -0.01 0.04 -0.00 0.00 0.00 0.04 0.07 -0.10 -0.00 4 6 0.39 -0.09 0.00 0.00 0.00 -0.07 0.02 0.08 0.00 5 6 -0.01 -0.00 0.00 -0.00 0.00 0.12 -0.04 -0.02 -0.00 6 6 -0.13 0.38 -0.00 -0.00 0.00 -0.04 0.06 -0.04 -0.00 7 1 -0.19 0.37 0.00 0.00 0.00 0.21 0.61 0.16 0.00 8 6 -0.01 -0.02 -0.00 -0.00 -0.00 -0.21 0.01 0.01 0.00 9 8 -0.00 0.00 0.00 0.00 -0.00 0.05 0.01 0.00 0.00 10 1 0.03 -0.00 0.00 -0.00 -0.00 0.83 0.03 0.03 -0.00 11 1 0.40 -0.11 -0.00 0.00 0.00 0.40 0.12 0.60 -0.00 12 1 -0.04 0.01 0.00 0.00 0.00 -0.20 0.26 -0.05 0.00 13 1 -0.26 -0.32 0.00 -0.00 0.00 0.02 -0.29 0.12 -0.00 14 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 -0.00 -0.00 15 8 0.01 0.01 0.00 -0.00 -0.00 0.00 0.01 -0.04 -0.00 16 8 0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 0.03 0.00 25 26 27 A' A' A' Frequencies -- 1107.4059 1186.0435 1217.8746 Red. masses -- 1.5309 1.1613 3.7954 Frc consts -- 1.1062 0.9625 3.3168 IR Inten -- 45.1512 10.3865 56.1081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.02 0.00 -0.04 0.00 -0.00 -0.22 0.08 0.00 2 6 0.06 -0.06 0.00 -0.03 0.02 -0.00 -0.02 0.00 0.00 3 6 0.00 0.05 -0.00 0.08 0.02 0.00 0.02 -0.17 -0.00 4 6 -0.08 -0.05 0.00 -0.01 -0.04 -0.00 0.02 0.06 0.00 5 6 -0.00 -0.03 0.00 0.00 0.01 0.00 0.27 0.25 -0.00 6 6 0.01 0.08 -0.00 -0.03 -0.01 0.00 0.01 0.02 -0.00 7 1 0.46 0.24 0.00 -0.10 -0.03 -0.00 -0.59 -0.18 0.00 8 6 0.01 0.04 -0.00 -0.00 -0.01 0.00 -0.04 -0.13 0.00 9 8 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.03 -0.01 -0.00 10 1 0.03 0.05 0.00 -0.00 -0.01 -0.00 -0.35 -0.28 0.00 11 1 -0.14 -0.36 -0.00 -0.11 -0.52 0.00 -0.00 -0.12 -0.00 12 1 0.13 0.10 0.00 0.66 0.21 -0.00 -0.10 -0.22 0.00 13 1 0.52 -0.49 -0.00 -0.34 0.30 0.00 0.22 -0.22 -0.00 14 7 0.03 -0.01 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 15 8 -0.00 -0.03 -0.00 0.00 -0.01 -0.00 0.02 -0.05 -0.00 16 8 0.01 0.03 -0.00 0.01 0.01 -0.00 0.02 0.03 -0.00 28 29 30 A' A' A' Frequencies -- 1314.9482 1354.0528 1370.3190 Red. masses -- 1.5151 5.1800 14.0408 Frc consts -- 1.5435 5.5956 15.5340 IR Inten -- 21.2799 22.5943 286.7697 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.11 -0.00 -0.03 -0.19 -0.00 -0.15 0.04 -0.00 2 6 0.04 -0.01 -0.00 -0.22 0.17 -0.00 0.02 -0.01 0.00 3 6 0.03 -0.01 0.00 0.22 0.06 0.00 -0.00 -0.01 -0.00 4 6 0.03 0.04 0.00 -0.06 -0.25 0.00 0.01 0.00 0.00 5 6 -0.04 0.14 0.00 -0.19 0.18 0.00 -0.00 0.01 -0.00 6 6 -0.02 -0.01 0.00 0.27 0.06 0.00 0.03 -0.00 -0.00 7 1 0.56 0.19 -0.00 -0.35 -0.17 -0.00 -0.12 -0.06 -0.00 8 6 -0.01 -0.07 0.00 -0.02 -0.07 0.00 0.01 -0.00 0.00 9 8 -0.00 0.01 -0.00 -0.00 0.03 -0.00 0.00 -0.00 -0.00 10 1 0.08 -0.03 -0.00 0.33 0.08 -0.00 -0.11 -0.06 -0.00 11 1 -0.06 -0.45 0.00 0.04 0.31 0.00 0.00 -0.04 -0.00 12 1 -0.48 -0.18 -0.00 -0.12 -0.05 -0.00 0.07 0.02 0.00 13 1 -0.24 0.25 0.00 0.35 -0.35 0.00 -0.07 0.08 -0.00 14 7 0.00 0.00 0.00 -0.00 -0.02 0.00 0.70 -0.14 0.00 15 8 -0.01 0.01 -0.00 -0.01 0.02 -0.00 -0.20 0.40 -0.00 16 8 0.01 0.00 -0.00 0.02 0.01 -0.00 -0.34 -0.29 -0.00 31 32 33 A' A' A' Frequencies -- 1411.9299 1468.8436 1510.8158 Red. masses -- 1.3897 2.5676 2.3592 Frc consts -- 1.6322 3.2638 3.1728 IR Inten -- 2.8735 1.2508 15.1075 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 0.00 -0.13 -0.16 0.00 -0.06 0.11 -0.00 2 6 -0.00 -0.01 0.00 0.11 -0.03 0.00 -0.02 -0.12 -0.00 3 6 -0.04 -0.05 -0.00 -0.02 0.09 -0.00 0.19 0.06 0.00 4 6 0.04 0.04 -0.00 -0.08 -0.07 -0.00 -0.07 0.10 0.00 5 6 -0.01 0.02 -0.00 0.19 -0.07 -0.00 -0.04 -0.14 0.00 6 6 0.00 -0.05 -0.00 -0.01 0.12 -0.00 0.10 0.03 0.00 7 1 -0.03 -0.07 0.00 -0.13 0.09 0.00 -0.40 -0.15 -0.00 8 6 -0.02 -0.09 -0.00 -0.00 -0.03 0.00 0.02 0.03 -0.00 9 8 -0.05 0.05 0.00 -0.06 0.02 -0.00 -0.01 0.00 0.00 10 1 0.90 0.30 0.00 0.53 0.19 -0.00 0.08 0.05 -0.00 11 1 0.00 -0.15 -0.00 0.01 0.47 -0.00 -0.17 -0.35 -0.00 12 1 0.13 0.00 0.00 -0.10 0.08 0.00 -0.64 -0.22 0.00 13 1 0.12 -0.12 -0.00 -0.35 0.40 -0.00 -0.27 0.09 0.00 14 7 0.01 0.01 -0.00 -0.01 -0.04 -0.00 0.00 0.05 0.00 15 8 0.01 -0.01 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 16 8 -0.02 -0.01 0.00 0.03 0.03 0.00 -0.01 -0.02 -0.00 34 35 36 A' A' A' Frequencies -- 1575.9396 1619.2760 1648.8098 Red. masses -- 9.9694 6.0003 6.7872 Frc consts -- 14.5881 9.2698 10.8712 IR Inten -- 189.9755 9.4233 92.2698 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.00 -0.15 0.14 0.00 0.12 0.34 0.00 2 6 0.10 -0.09 -0.00 0.28 -0.21 -0.00 -0.03 -0.17 0.00 3 6 -0.01 0.12 0.00 -0.24 0.05 -0.00 0.20 0.18 -0.00 4 6 -0.04 -0.26 0.00 0.11 -0.11 0.00 -0.12 -0.29 -0.00 5 6 0.03 0.16 0.00 -0.28 0.15 -0.00 0.10 0.17 -0.00 6 6 -0.07 -0.04 0.00 0.29 -0.01 -0.00 -0.22 -0.18 -0.00 7 1 0.13 0.04 -0.00 -0.34 -0.24 0.00 0.35 0.00 0.00 8 6 -0.03 -0.02 0.00 -0.04 -0.01 0.00 -0.07 -0.02 0.00 9 8 0.02 -0.00 -0.00 0.06 -0.00 0.00 0.04 -0.00 -0.00 10 1 -0.04 -0.02 -0.00 -0.18 -0.06 0.00 0.04 0.02 -0.00 11 1 0.09 0.47 0.00 0.16 0.08 -0.00 -0.00 0.43 -0.00 12 1 0.01 0.14 -0.00 0.18 0.20 0.00 -0.36 0.01 0.00 13 1 -0.15 0.15 0.00 -0.34 0.35 0.00 -0.21 -0.05 -0.00 14 7 0.12 0.61 0.00 -0.05 -0.09 -0.00 -0.03 -0.20 0.00 15 8 0.07 -0.28 -0.00 0.00 0.01 0.00 -0.01 0.08 -0.00 16 8 -0.17 -0.23 -0.00 0.04 0.05 0.00 0.03 0.06 -0.00 37 38 39 A' A' A' Frequencies -- 1771.8127 2904.7368 3184.0916 Red. masses -- 10.1105 1.0842 1.0885 Frc consts -- 18.7006 5.3900 6.5020 IR Inten -- 272.2518 82.7720 2.1331 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.03 0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 3 6 -0.00 0.03 0.00 0.00 -0.00 -0.00 0.02 -0.07 0.00 4 6 0.02 -0.07 -0.00 0.00 0.00 -0.00 -0.04 0.01 -0.00 5 6 -0.07 0.08 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.03 -0.05 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 7 1 0.05 -0.02 0.00 -0.00 -0.01 0.00 -0.01 0.04 0.00 8 6 0.70 -0.05 0.00 0.03 -0.08 0.00 -0.00 0.00 -0.00 9 8 -0.47 0.05 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 10 1 -0.27 -0.41 -0.00 -0.39 0.92 0.00 -0.00 0.00 0.00 11 1 0.06 0.07 0.00 -0.00 0.00 0.00 0.53 -0.10 0.00 12 1 0.03 0.04 -0.00 -0.00 0.00 -0.00 -0.26 0.78 -0.00 13 1 -0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.09 -0.11 0.00 14 7 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 16 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 40 41 42 A' A' A' Frequencies -- 3197.7701 3201.7524 3220.5957 Red. masses -- 1.0938 1.0907 1.0928 Frc consts -- 6.5900 6.5876 6.6785 IR Inten -- 3.4487 3.1273 3.6309 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 2 6 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.06 -0.06 0.00 3 6 -0.01 0.05 0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.00 4 6 -0.07 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 6 6 0.00 -0.00 -0.00 0.03 -0.08 0.00 0.00 0.00 -0.00 7 1 -0.00 0.01 -0.00 -0.33 0.94 0.00 -0.00 0.00 -0.00 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 11 1 0.82 -0.15 -0.00 -0.03 0.01 -0.00 -0.04 0.01 -0.00 12 1 0.16 -0.49 -0.00 0.01 -0.03 0.00 -0.06 0.18 0.00 13 1 0.09 0.10 0.00 0.00 0.00 0.00 0.66 0.72 -0.00 14 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 16 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 7 and mass 14.00307 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Molecular mass: 151.02694 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 707.768391 2620.383213 3328.151605 X 0.978600 -0.205773 0.000000 Y 0.205773 0.978600 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12238 0.03305 0.02602 Rotational constants (GHZ): 2.54990 0.68873 0.54227 Zero-point vibrational energy 293090.8 (Joules/Mol) 70.05037 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 70.12 138.36 233.80 262.55 339.32 (Kelvin) 403.35 525.21 621.16 622.89 706.60 784.60 951.17 971.06 1037.33 1087.75 1195.17 1196.52 1319.35 1339.29 1398.26 1457.39 1467.80 1485.82 1583.95 1593.31 1706.45 1752.25 1891.92 1948.18 1971.58 2031.45 2113.34 2173.73 2267.43 2329.78 2372.27 2549.24 4179.27 4581.20 4600.88 4606.61 4633.72 Zero-point correction= 0.111632 (Hartree/Particle) Thermal correction to Energy= 0.120502 Thermal correction to Enthalpy= 0.121447 Thermal correction to Gibbs Free Energy= 0.076633 Sum of electronic and zero-point Energies= -550.133259 Sum of electronic and thermal Energies= -550.124389 Sum of electronic and thermal Enthalpies= -550.123444 Sum of electronic and thermal Free Energies= -550.168258 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 75.616 32.589 94.318 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.947 Rotational 0.889 2.981 30.202 Vibrational 73.839 26.628 23.169 Vibration 1 0.595 1.978 4.868 Vibration 2 0.603 1.952 3.531 Vibration 3 0.623 1.888 2.521 Vibration 4 0.630 1.864 2.303 Vibration 5 0.655 1.786 1.834 Vibration 6 0.680 1.710 1.532 Vibration 7 0.738 1.544 1.101 Vibration 8 0.793 1.401 0.853 Vibration 9 0.794 1.398 0.849 Vibration 10 0.847 1.270 0.681 Vibration 11 0.900 1.150 0.554 Q Log10(Q) Ln(Q) Total Bot 0.563956D-35 -35.248755 -81.163258 Total V=0 0.125466D+17 16.098528 37.068230 Vib (Bot) 0.869229D-49 -49.060866 -112.966818 Vib (Bot) 1 0.424241D+01 0.627613 1.445132 Vib (Bot) 2 0.213563D+01 0.329525 0.758760 Vib (Bot) 3 0.124315D+01 0.094524 0.217648 Vib (Bot) 4 0.109973D+01 0.041286 0.095066 Vib (Bot) 5 0.832977D+00 -0.079367 -0.182749 Vib (Bot) 6 0.685681D+00 -0.163878 -0.377343 Vib (Bot) 7 0.500414D+00 -0.300671 -0.692320 Vib (Bot) 8 0.403037D+00 -0.394655 -0.908726 Vib (Bot) 9 0.401539D+00 -0.396272 -0.912450 Vib (Bot) 10 0.337287D+00 -0.472000 -1.086820 Vib (Bot) 11 0.289066D+00 -0.539003 -1.241101 Vib (V=0) 0.193382D+03 2.286417 5.264669 Vib (V=0) 1 0.477178D+01 0.678680 1.562718 Vib (V=0) 2 0.269338D+01 0.430297 0.990796 Vib (V=0) 3 0.183993D+01 0.264802 0.609729 Vib (V=0) 4 0.170806D+01 0.232503 0.535358 Vib (V=0) 5 0.147152D+01 0.167766 0.386296 Vib (V=0) 6 0.134862D+01 0.129890 0.299083 Vib (V=0) 7 0.120740D+01 0.081851 0.188469 Vib (V=0) 8 0.114221D+01 0.057748 0.132969 Vib (V=0) 9 0.114128D+01 0.057390 0.132146 Vib (V=0) 10 0.110313D+01 0.042626 0.098149 Vib (V=0) 11 0.107755D+01 0.032436 0.074686 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.729517D+08 7.863036 18.105308 Rotational 0.889355D+06 5.949075 13.698252 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089106 0.000000000 0.000104015 2 6 -0.000101840 0.000000000 -0.000174656 3 6 0.000151803 -0.000000000 0.000094574 4 6 -0.000010476 0.000000000 0.000003029 5 6 -0.000113808 -0.000000000 -0.000225949 6 6 0.000036805 -0.000000000 0.000001053 7 1 0.000038447 -0.000000000 0.000024045 8 6 0.000072022 -0.000000000 0.000128135 9 8 -0.000039069 0.000000000 -0.000016567 10 1 0.000001643 -0.000000000 -0.000025523 11 1 -0.000001191 0.000000000 0.000036498 12 1 -0.000036240 0.000000000 -0.000009103 13 1 0.000001928 0.000000000 0.000034307 14 7 0.000018971 0.000000000 0.000070400 15 8 0.000013298 -0.000000000 -0.000117891 16 8 0.000056812 -0.000000000 0.000073634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225949 RMS 0.000066953 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000136260 RMS 0.000043977 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 --- 0.00280 0.00543 0.01564 0.01726 0.01759 Eigenvalues --- 0.01922 0.02071 0.02423 0.02650 0.02778 Eigenvalues --- 0.02838 0.07560 0.10756 0.11150 0.11394 Eigenvalues --- 0.11662 0.12388 0.13792 0.17032 0.17907 Eigenvalues --- 0.18637 0.19430 0.22155 0.22792 0.23725 Eigenvalues --- 0.27450 0.29882 0.30234 0.33749 0.35737 Eigenvalues --- 0.35969 0.36175 0.37237 0.38466 0.41256 Eigenvalues --- 0.44017 0.45885 0.46379 0.50832 0.57032 Eigenvalues --- 0.75998 0.84225 Angle between quadratic step and forces= 26.78 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052264 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.24D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62310 -0.00008 0.00000 -0.00027 -0.00027 2.62283 R2 2.61997 0.00007 0.00000 0.00024 0.00024 2.62021 R3 2.79124 -0.00009 0.00000 -0.00032 -0.00032 2.79092 R4 2.63077 0.00007 0.00000 0.00031 0.00031 2.63108 R5 2.04223 0.00002 0.00000 0.00002 0.00002 2.04225 R6 2.62109 -0.00004 0.00000 -0.00019 -0.00019 2.62090 R7 2.04581 -0.00001 0.00000 -0.00004 -0.00004 2.04577 R8 2.64412 0.00007 0.00000 0.00028 0.00028 2.64440 R9 2.04643 0.00002 0.00000 0.00004 0.00004 2.04647 R10 2.63099 -0.00006 0.00000 -0.00027 -0.00027 2.63072 R11 2.80475 -0.00002 0.00000 -0.00003 -0.00003 2.80472 R12 2.04509 -0.00003 0.00000 -0.00007 -0.00007 2.04503 R13 2.28189 -0.00004 0.00000 -0.00006 -0.00006 2.28183 R14 2.09516 0.00003 0.00000 0.00010 0.00010 2.09526 R15 2.31356 0.00012 0.00000 0.00017 0.00017 2.31373 R16 2.31311 -0.00001 0.00000 0.00000 0.00000 2.31311 A1 2.12831 0.00003 0.00000 0.00004 0.00004 2.12835 A2 2.07838 -0.00008 0.00000 -0.00018 -0.00018 2.07820 A3 2.07649 0.00006 0.00000 0.00014 0.00014 2.07663 A4 2.07429 0.00001 0.00000 0.00009 0.00009 2.07438 A5 2.08444 0.00003 0.00000 0.00027 0.00027 2.08471 A6 2.12446 -0.00004 0.00000 -0.00036 -0.00036 2.12410 A7 2.09793 -0.00003 0.00000 -0.00017 -0.00017 2.09776 A8 2.08708 -0.00002 0.00000 -0.00027 -0.00027 2.08682 A9 2.09817 0.00005 0.00000 0.00044 0.00044 2.09861 A10 2.09807 0.00002 0.00000 0.00008 0.00008 2.09815 A11 2.11629 -0.00004 0.00000 -0.00022 -0.00022 2.11607 A12 2.06882 0.00002 0.00000 0.00014 0.00014 2.06896 A13 2.09470 0.00000 0.00000 0.00003 0.00003 2.09473 A14 2.10668 -0.00013 0.00000 -0.00077 -0.00077 2.10591 A15 2.08181 0.00013 0.00000 0.00074 0.00074 2.08255 A16 2.07307 -0.00002 0.00000 -0.00007 -0.00007 2.07299 A17 2.09023 0.00005 0.00000 0.00031 0.00031 2.09054 A18 2.11989 -0.00003 0.00000 -0.00024 -0.00024 2.11965 A19 2.16855 -0.00000 0.00000 -0.00005 -0.00005 2.16849 A20 2.00435 0.00001 0.00000 0.00010 0.00010 2.00445 A21 2.11029 -0.00000 0.00000 -0.00005 -0.00005 2.11024 A22 2.05061 0.00006 0.00000 0.00017 0.00017 2.05077 A23 2.05241 -0.00014 0.00000 -0.00032 -0.00032 2.05209 A24 2.18016 0.00008 0.00000 0.00016 0.00016 2.18032 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D29 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.002111 0.001800 NO RMS Displacement 0.000523 0.001200 YES Predicted change in Energy=-2.721945D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3879 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3866 -DE/DX = 0.0001 ! ! R3 R(1,14) 1.4769 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3923 -DE/DX = 0.0001 ! ! R5 R(2,13) 1.0807 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3869 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0826 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3994 -DE/DX = 0.0001 ! ! R9 R(4,11) 1.0829 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3921 -DE/DX = -0.0001 ! ! R11 R(5,8) 1.4842 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0822 -DE/DX = 0.0 ! ! R13 R(8,9) 1.2075 -DE/DX = 0.0 ! ! R14 R(8,10) 1.1088 -DE/DX = 0.0 ! ! R15 R(14,15) 1.2244 -DE/DX = 0.0001 ! ! R16 R(14,16) 1.224 -DE/DX = 0.0 ! ! A1 A(2,1,6) 121.9457 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.0723 -DE/DX = -0.0001 ! ! A3 A(6,1,14) 118.982 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 118.8531 -DE/DX = 0.0 ! ! A5 A(1,2,13) 119.4449 -DE/DX = 0.0 ! ! A6 A(3,2,13) 121.702 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1927 -DE/DX = 0.0 ! ! A8 A(2,3,12) 119.5657 -DE/DX = 0.0 ! ! A9 A(4,3,12) 120.2416 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 120.2154 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.2421 -DE/DX = 0.0 ! ! A12 A(5,4,11) 118.5425 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.0193 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.6596 -DE/DX = -0.0001 ! ! A15 A(6,5,8) 119.3212 -DE/DX = 0.0001 ! ! A16 A(1,6,5) 118.7738 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.7792 -DE/DX = 0.0 ! ! A18 A(5,6,7) 121.447 -DE/DX = 0.0 ! ! A19 A(5,8,9) 124.2455 -DE/DX = 0.0 ! ! A20 A(5,8,10) 114.8464 -DE/DX = 0.0 ! ! A21 A(9,8,10) 120.9081 -DE/DX = 0.0 ! ! A22 A(1,14,15) 117.5007 -DE/DX = 0.0001 ! ! A23 A(1,14,16) 117.5762 -DE/DX = -0.0001 ! ! A24 A(15,14,16) 124.9232 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(2,1,14,15) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,14,16) 0.0 -DE/DX = 0.0 ! ! D11 D(6,1,14,15) 0.0 -DE/DX = 0.0 ! ! D12 D(6,1,14,16) 180.0 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,3,12) 180.0 -DE/DX = 0.0 ! ! D15 D(13,2,3,4) 180.0 -DE/DX = 0.0 ! ! D16 D(13,2,3,12) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D19 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(11,4,5,8) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D27 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D28 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D29 D(4,5,8,9) 0.0 -DE/DX = 0.0 ! ! D30 D(4,5,8,10) 180.0 -DE/DX = 0.0 ! ! D31 D(6,5,8,9) 180.0 -DE/DX = 0.0 ! ! D32 D(6,5,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.901232D+00 0.229070D+01 0.764096D+01 x 0.316403D+00 0.804216D+00 0.268257D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.843865D+00 0.214489D+01 0.715458D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.103078D+03 0.152746D+02 0.169953D+02 aniso 0.809589D+02 0.119969D+02 0.133483D+02 xx 0.144307D+03 0.213841D+02 0.237930D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.523002D+02 0.775009D+01 0.862314D+01 zx 0.272095D+00 0.403203D-01 0.448624D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.112627D+03 0.166896D+02 0.185697D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00424802 0.00000000 0.00759015 6 -0.92855910 0.00000000 2.46244665 6 0.78067461 0.00000000 4.46231400 6 3.35938313 -0.00000000 3.99289581 6 4.25912045 -0.00000000 1.50656829 6 2.56483418 -0.00000000 -0.50626740 1 3.21208379 -0.00000000 -2.44623250 6 7.01410053 -0.00000000 0.98052950 8 8.62928711 -0.00000000 2.59241915 1 7.52205539 -0.00000000 -1.05211902 1 4.71730297 -0.00000000 5.52388623 1 0.08434683 0.00000000 6.38597434 1 -2.94676029 0.00000000 2.77477821 7 -1.80904031 0.00000000 -2.12167517 8 -0.93399395 0.00000000 -4.26336479 8 -4.06564100 0.00000000 -1.61352464 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.901232D+00 0.229070D+01 0.764096D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.901232D+00 0.229070D+01 0.764096D+01 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 0.103078D+03 0.152746D+02 0.169953D+02 aniso 0.809589D+02 0.119969D+02 0.133483D+02 xx 0.140224D+03 0.207790D+02 0.231197D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.523002D+02 0.775009D+01 0.862314D+01 zx 0.106192D+02 0.157361D+01 0.175087D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.116711D+03 0.172947D+02 0.192430D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C7H5N1O3\ESSELMAN\28-Ma y-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C7H5O3N 3-nitrobenzaldehyde isomer 2\\0,1\C,-0.00069474 49,0.,0.0045500759\C,-0.0026148313,0.,1.3926352852\C,1.2158391208,0.,2 .0660097475\C,2.4063614969,0.,1.3543371377\C,2.390258685,0.,-0.0447763 685\C,1.1768017966,0.,-0.7273535285\H,1.1370977162,0.,-1.8088404338\C, 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HICKORY, DICKORY, DOCK TWO MICE RAN UP THE CLOCK THE CLOCK STRUCK ONE... THE OTHER ESCAPED WITH MINOR INJURIES. Job cpu time: 0 days 0 hours 39 minutes 46.7 seconds. Elapsed time: 0 days 0 hours 2 minutes 30.5 seconds. File lengths (MBytes): RWF= 165 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Wed May 28 13:44:03 2025.