Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/384965/Gau-107494.inp" -scrdir="/scratch/webmo-1704971/384965/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 107495. 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). 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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 11-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ C7H5O3N 2-nitrobenzaldehyde Cs ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 N 6 B6 1 A5 2 D4 0 O 7 B7 6 A6 1 D5 0 O 7 B8 6 A7 1 D6 0 C 5 B9 6 A8 1 D7 0 O 10 B10 5 A9 6 D8 0 H 10 B11 5 A10 6 D9 0 H 4 B12 5 A11 6 D10 0 H 3 B13 4 A12 5 D11 0 H 2 B14 1 A13 6 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.38764 B2 1.39015 B3 1.38757 B4 1.39608 B5 1.38674 B6 1.47556 B7 1.22396 B8 1.22293 B9 1.49832 B10 1.20729 B11 1.09685 B12 1.08206 B13 1.08253 B14 1.08262 B15 1.07968 A1 119.91988 A2 120.09144 A3 121.2752 A4 119.27319 A5 116.74236 A6 117.47956 A7 117.61388 A8 125.43298 A9 121.78093 A10 116.97746 A11 117.57721 A12 119.87693 A13 119.68392 A14 121.52721 D1 0. D2 0. D3 0. D4 -180. D5 180. D6 0. D7 180. D8 180. D9 0. D10 180. D11 -180. D12 180. D13 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3876 estimate D2E/DX2 ! ! R2 R(1,6) 1.3867 estimate D2E/DX2 ! ! R3 R(1,16) 1.0797 estimate D2E/DX2 ! ! R4 R(2,3) 1.3902 estimate D2E/DX2 ! ! R5 R(2,15) 1.0826 estimate D2E/DX2 ! ! R6 R(3,4) 1.3876 estimate D2E/DX2 ! ! R7 R(3,14) 1.0825 estimate D2E/DX2 ! ! R8 R(4,5) 1.3961 estimate D2E/DX2 ! ! R9 R(4,13) 1.0821 estimate D2E/DX2 ! ! R10 R(5,6) 1.3991 estimate D2E/DX2 ! ! R11 R(5,10) 1.4983 estimate D2E/DX2 ! ! R12 R(6,7) 1.4756 estimate D2E/DX2 ! ! R13 R(7,8) 1.224 estimate D2E/DX2 ! ! R14 R(7,9) 1.2229 estimate D2E/DX2 ! ! R15 R(10,11) 1.2073 estimate D2E/DX2 ! ! R16 R(10,12) 1.0968 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.2732 estimate D2E/DX2 ! ! A2 A(2,1,16) 121.5272 estimate D2E/DX2 ! ! A3 A(6,1,16) 119.1996 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.9199 estimate D2E/DX2 ! ! A5 A(1,2,15) 119.6839 estimate D2E/DX2 ! ! A6 A(3,2,15) 120.3962 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0914 estimate D2E/DX2 ! ! A8 A(2,3,14) 120.0316 estimate D2E/DX2 ! ! A9 A(4,3,14) 119.8769 estimate D2E/DX2 ! ! A10 A(3,4,5) 121.2752 estimate D2E/DX2 ! ! A11 A(3,4,13) 121.1476 estimate D2E/DX2 ! ! A12 A(5,4,13) 117.5772 estimate D2E/DX2 ! ! A13 A(4,5,6) 117.317 estimate D2E/DX2 ! ! A14 A(4,5,10) 117.25 estimate D2E/DX2 ! ! A15 A(6,5,10) 125.433 estimate D2E/DX2 ! ! A16 A(1,6,5) 122.1233 estimate D2E/DX2 ! ! A17 A(1,6,7) 116.7424 estimate D2E/DX2 ! ! A18 A(5,6,7) 121.1344 estimate D2E/DX2 ! ! A19 A(6,7,8) 117.4796 estimate D2E/DX2 ! ! A20 A(6,7,9) 117.6139 estimate D2E/DX2 ! ! A21 A(8,7,9) 124.9066 estimate D2E/DX2 ! ! A22 A(5,10,11) 121.7809 estimate D2E/DX2 ! ! A23 A(5,10,12) 116.9775 estimate D2E/DX2 ! ! A24 A(11,10,12) 121.2416 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,15) 180.0 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(16,1,2,15) 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(16,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(16,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,14) 180.0 estimate D2E/DX2 ! ! D11 D(15,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(15,2,3,14) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,13) 180.0 estimate D2E/DX2 ! ! D15 D(14,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(14,3,4,13) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,10) 180.0 estimate D2E/DX2 ! ! D19 D(13,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(13,4,5,10) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(10,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(10,5,6,7) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,10,11) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,10,12) 180.0 estimate D2E/DX2 ! ! D27 D(6,5,10,11) 180.0 estimate D2E/DX2 ! ! D28 D(6,5,10,12) 0.0 estimate D2E/DX2 ! ! D29 D(1,6,7,8) 180.0 estimate D2E/DX2 ! ! D30 D(1,6,7,9) 0.0 estimate D2E/DX2 ! ! D31 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D32 D(5,6,7,9) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 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 1.387642 3 6 0 1.204878 0.000000 2.081034 4 6 0 2.406689 0.000000 1.387484 5 6 0 2.438034 0.000000 -0.008241 6 6 0 1.209647 0.000000 -0.678078 7 7 0 1.144490 0.000000 -2.152197 8 8 0 2.204361 0.000000 -2.764370 9 8 0 0.036889 0.000000 -2.670636 10 6 0 3.785137 0.000000 -0.664204 11 8 0 4.806110 0.000000 -0.019878 12 1 0 3.804548 0.000000 -1.760878 13 1 0 3.354323 0.000000 1.909824 14 1 0 1.206989 0.000000 3.163562 15 1 0 -0.940545 0.000000 1.923770 16 1 0 -0.920311 0.000000 -0.564569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387642 0.000000 3 C 2.404669 1.390152 0.000000 4 C 2.777996 2.406689 1.387574 0.000000 5 C 2.438048 2.809359 2.426055 1.396077 0.000000 6 C 1.386735 2.393835 2.759116 2.387354 1.399149 7 N 2.437583 3.720258 4.233662 3.757990 2.503958 8 O 3.535668 4.700895 4.947414 4.156782 2.766018 9 O 2.670891 4.058446 4.893114 4.699392 3.585226 10 C 3.842971 4.305501 3.767502 2.471749 1.498324 11 O 4.806151 5.007974 4.169257 2.781706 2.368105 12 H 4.192287 4.938397 4.638811 3.444734 2.222408 13 H 3.859911 3.394725 2.156253 1.082058 2.125690 14 H 3.385993 2.147257 1.082531 2.143300 3.402324 15 H 2.141382 1.082616 2.151179 3.389923 3.891974 16 H 1.079680 2.158263 3.393470 3.857387 3.404112 6 7 8 9 10 6 C 0.000000 7 N 1.475559 0.000000 8 O 2.311292 1.223961 0.000000 9 O 2.312066 1.222930 2.169497 0.000000 10 C 2.575528 3.031030 2.628603 4.251486 0.000000 11 O 3.656197 4.237244 3.781710 5.456370 1.207286 12 H 2.811755 2.688687 1.888808 3.875940 1.096846 13 H 3.361082 4.624217 4.813575 5.655615 2.609832 14 H 3.841641 5.316127 6.011251 5.950378 4.615045 15 H 3.375342 4.578306 5.645272 4.697227 5.387920 16 H 2.132980 2.604605 3.821348 2.313385 4.706503 11 12 13 14 15 11 O 0.000000 12 H 2.008533 0.000000 13 H 2.414837 3.698210 0.000000 14 H 4.804994 5.567533 2.486545 0.000000 15 H 6.066450 6.007707 4.294891 2.479715 0.000000 16 H 5.752267 4.873956 4.939141 4.292361 2.488421 16 16 H 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 0.515235 1.733717 0.000000 2 6 0 1.900946 1.660518 0.000000 3 6 0 2.529814 0.420741 0.000000 4 6 0 1.773833 -0.742812 0.000000 5 6 0 0.378398 -0.700488 0.000000 6 6 0 -0.225708 0.561524 0.000000 7 7 0 -1.694338 0.704350 -0.000000 8 8 0 -2.361568 -0.321752 -0.000000 9 8 0 -2.153628 1.837757 -0.000000 10 6 0 -0.347713 -2.011113 -0.000000 11 8 0 0.241858 -3.064653 -0.000000 12 1 0 -1.443884 -1.972646 -0.000000 13 1 0 2.245457 -1.716681 0.000000 14 1 0 3.610724 0.361528 0.000000 15 1 0 2.485942 2.571472 0.000000 16 1 0 0.000000 2.682528 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4208518 1.2331110 0.6601705 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 574.1846032728 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= 1.15D-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. EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -550.230508616 A.U. after 17 cycles NFock= 17 Conv=0.81D-08 -V/T= 2.0034 ********************************************************************** 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 -- -19.18269 -19.17945 -19.13710 -14.57788 -10.27026 Alpha occ. eigenvalues -- -10.26690 -10.23020 -10.22306 -10.22168 -10.22015 Alpha occ. eigenvalues -- -10.21687 -1.26008 -1.08779 -1.06837 -0.92023 Alpha occ. eigenvalues -- -0.83529 -0.80665 -0.73471 -0.68048 -0.63143 Alpha occ. eigenvalues -- -0.62344 -0.57198 -0.56476 -0.54552 -0.53605 Alpha occ. eigenvalues -- -0.51239 -0.48137 -0.47522 -0.45446 -0.43668 Alpha occ. eigenvalues -- -0.41703 -0.39928 -0.39856 -0.34439 -0.34030 Alpha occ. eigenvalues -- -0.32768 -0.31000 -0.30079 -0.27165 Alpha virt. eigenvalues -- -0.12848 -0.08550 -0.03233 -0.01067 -0.00205 Alpha virt. eigenvalues -- 0.01188 0.01448 0.03618 0.03942 0.04140 Alpha virt. eigenvalues -- 0.04845 0.06681 0.07054 0.07623 0.08001 Alpha virt. eigenvalues -- 0.09353 0.10187 0.10814 0.12116 0.12629 Alpha virt. eigenvalues -- 0.12799 0.12904 0.13485 0.14582 0.15247 Alpha virt. eigenvalues -- 0.16029 0.16599 0.17000 0.17557 0.17803 Alpha virt. eigenvalues -- 0.18313 0.18586 0.19783 0.20443 0.20997 Alpha virt. eigenvalues -- 0.21508 0.21843 0.22306 0.23147 0.23643 Alpha virt. eigenvalues -- 0.24086 0.24894 0.25360 0.26395 0.27211 Alpha virt. eigenvalues -- 0.27567 0.27780 0.28363 0.29003 0.29894 Alpha virt. eigenvalues -- 0.30179 0.31541 0.31895 0.33566 0.34629 Alpha virt. eigenvalues -- 0.34754 0.38474 0.40433 0.40813 0.42552 Alpha virt. eigenvalues -- 0.43158 0.44796 0.45365 0.46559 0.47949 Alpha virt. eigenvalues -- 0.49209 0.49324 0.49824 0.50755 0.51562 Alpha virt. eigenvalues -- 0.51888 0.54338 0.54634 0.56742 0.57847 Alpha virt. eigenvalues -- 0.57933 0.59561 0.59768 0.59791 0.61494 Alpha virt. eigenvalues -- 0.62593 0.64713 0.65620 0.67118 0.68086 Alpha virt. eigenvalues -- 0.69498 0.69924 0.72273 0.72938 0.75328 Alpha virt. eigenvalues -- 0.75779 0.76949 0.77550 0.78395 0.78730 Alpha virt. eigenvalues -- 0.79734 0.80695 0.82267 0.83502 0.84135 Alpha virt. eigenvalues -- 0.85848 0.86572 0.89756 0.92232 0.95470 Alpha virt. eigenvalues -- 0.97607 0.98815 1.00069 1.03206 1.03400 Alpha virt. eigenvalues -- 1.03574 1.05237 1.07302 1.07739 1.10405 Alpha virt. eigenvalues -- 1.10542 1.11892 1.13342 1.14289 1.15888 Alpha virt. eigenvalues -- 1.16492 1.16526 1.17994 1.20925 1.22014 Alpha virt. eigenvalues -- 1.22723 1.24739 1.27003 1.27044 1.27751 Alpha virt. eigenvalues -- 1.30159 1.31802 1.32218 1.34069 1.37875 Alpha virt. eigenvalues -- 1.39012 1.45824 1.46305 1.48503 1.49113 Alpha virt. eigenvalues -- 1.50001 1.53140 1.53843 1.55830 1.58393 Alpha virt. eigenvalues -- 1.59597 1.61478 1.62615 1.63932 1.64500 Alpha virt. eigenvalues -- 1.68796 1.69477 1.72543 1.74417 1.77260 Alpha virt. eigenvalues -- 1.78499 1.80796 1.83074 1.88180 1.89829 Alpha virt. eigenvalues -- 1.90809 1.92714 1.99418 2.04356 2.05850 Alpha virt. eigenvalues -- 2.06537 2.12186 2.14526 2.23148 2.25939 Alpha virt. eigenvalues -- 2.29216 2.33714 2.44535 2.47739 2.52037 Alpha virt. eigenvalues -- 2.57156 2.59364 2.59468 2.60763 2.63106 Alpha virt. eigenvalues -- 2.64700 2.68471 2.70795 2.72388 2.73657 Alpha virt. eigenvalues -- 2.73955 2.75320 2.79726 2.80836 2.81377 Alpha virt. eigenvalues -- 2.85187 2.88520 2.90269 2.93745 3.02214 Alpha virt. eigenvalues -- 3.04635 3.08160 3.09034 3.10242 3.12892 Alpha virt. eigenvalues -- 3.16528 3.22523 3.23995 3.24351 3.25243 Alpha virt. eigenvalues -- 3.28645 3.31957 3.32554 3.36504 3.37524 Alpha virt. eigenvalues -- 3.39175 3.42305 3.43068 3.45508 3.49095 Alpha virt. eigenvalues -- 3.53506 3.53991 3.55327 3.56792 3.58452 Alpha virt. eigenvalues -- 3.58624 3.58805 3.62985 3.64923 3.65584 Alpha virt. eigenvalues -- 3.73662 3.74191 3.74538 3.75874 3.79039 Alpha virt. eigenvalues -- 3.83566 3.85953 3.89114 3.91218 3.92733 Alpha virt. eigenvalues -- 3.97063 4.01562 4.02999 4.10435 4.21182 Alpha virt. eigenvalues -- 4.32581 4.43989 4.54694 4.58471 4.65251 Alpha virt. eigenvalues -- 4.77646 4.79734 4.81539 4.84852 4.99097 Alpha virt. eigenvalues -- 5.00545 5.03518 5.04373 5.06201 5.13706 Alpha virt. eigenvalues -- 5.26146 5.29555 5.47450 5.52993 5.98909 Alpha virt. eigenvalues -- 6.04075 6.32309 6.70378 6.72523 6.77795 Alpha virt. eigenvalues -- 6.81554 6.85640 6.88325 6.90182 6.93882 Alpha virt. eigenvalues -- 6.99782 7.03521 7.16003 7.21311 7.23859 Alpha virt. eigenvalues -- 7.27932 7.29193 23.64478 23.93465 23.98005 Alpha virt. eigenvalues -- 24.05239 24.09514 24.16193 24.20798 35.55869 Alpha virt. eigenvalues -- 49.93352 49.99302 50.04896 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.822075 -0.467104 0.201666 -1.788685 -0.015787 -4.132108 2 C -0.467104 6.583856 0.180386 0.757167 -1.555070 0.393084 3 C 0.201666 0.180386 6.509531 -1.324233 0.079565 -0.086539 4 C -1.788685 0.757167 -1.324233 10.003556 -1.086494 0.641957 5 C -0.015787 -1.555070 0.079565 -1.086494 12.307383 -5.227527 6 C -4.132108 0.393084 -0.086539 0.641957 -5.227527 16.858112 7 N -0.311312 0.000055 -0.027761 0.045559 -0.028597 0.389210 8 O 0.207673 -0.019021 -0.002249 0.107018 0.118430 -0.552993 9 O 0.248201 0.140807 0.019707 -0.074231 0.058492 -0.472992 10 C 0.739954 -0.047772 0.005677 -0.795256 0.023925 -1.008297 11 O 0.026393 -0.011697 0.101343 -0.123189 -0.045576 -0.080582 12 H 0.009206 0.001596 -0.001277 -0.035674 -0.129655 0.102277 13 H -0.000847 0.020671 -0.069069 0.389758 -0.014006 0.021923 14 H 0.033009 -0.086511 0.450124 -0.089767 0.049157 -0.018548 15 H -0.047800 0.424631 -0.069058 0.006362 0.015903 0.010727 16 H 0.582942 -0.074407 0.034445 -0.023226 0.013941 -0.180836 7 8 9 10 11 12 1 C -0.311312 0.207673 0.248201 0.739954 0.026393 0.009206 2 C 0.000055 -0.019021 0.140807 -0.047772 -0.011697 0.001596 3 C -0.027761 -0.002249 0.019707 0.005677 0.101343 -0.001277 4 C 0.045559 0.107018 -0.074231 -0.795256 -0.123189 -0.035674 5 C -0.028597 0.118430 0.058492 0.023925 -0.045576 -0.129655 6 C 0.389210 -0.552993 -0.472992 -1.008297 -0.080582 0.102277 7 N 6.579799 0.201670 0.388403 -0.245153 -0.001518 0.002560 8 O 0.201670 8.009132 -0.050008 0.167566 0.005157 -0.016336 9 O 0.388403 -0.050008 7.826585 0.042823 -0.000074 -0.000903 10 C -0.245153 0.167566 0.042823 6.034152 0.404267 0.440633 11 O -0.001518 0.005157 -0.000074 0.404267 8.185896 -0.058101 12 H 0.002560 -0.016336 -0.000903 0.440633 -0.058101 0.530898 13 H -0.000066 0.000078 0.000075 -0.008753 0.010236 0.000466 14 H 0.000431 -0.000016 -0.000009 0.003846 0.000086 0.000027 15 H -0.000341 0.000046 0.000133 0.001546 0.000010 -0.000002 16 H -0.008034 0.000189 0.004859 0.001789 0.000004 0.000018 13 14 15 16 1 C -0.000847 0.033009 -0.047800 0.582942 2 C 0.020671 -0.086511 0.424631 -0.074407 3 C -0.069069 0.450124 -0.069058 0.034445 4 C 0.389758 -0.089767 0.006362 -0.023226 5 C -0.014006 0.049157 0.015903 0.013941 6 C 0.021923 -0.018548 0.010727 -0.180836 7 N -0.000066 0.000431 -0.000341 -0.008034 8 O 0.000078 -0.000016 0.000046 0.000189 9 O 0.000075 -0.000009 0.000133 0.004859 10 C -0.008753 0.003846 0.001546 0.001789 11 O 0.010236 0.000086 0.000010 0.000004 12 H 0.000466 0.000027 -0.000002 0.000018 13 H 0.516242 -0.004559 -0.000304 0.000068 14 H -0.004559 0.563118 -0.005004 -0.000305 15 H -0.000304 -0.005004 0.563115 -0.004588 16 H 0.000068 -0.000305 -0.004588 0.506343 Mulliken charges: 1 1 C -0.107476 2 C -0.240671 3 C -0.002260 4 C -0.610622 5 C 1.435915 6 C -0.656867 7 N 0.015094 8 O -0.176336 9 O -0.131870 10 C 0.239054 11 O -0.412655 12 H 0.154266 13 H 0.138087 14 H 0.104921 15 H 0.104625 16 H 0.146796 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039320 2 C -0.136047 3 C 0.102661 4 C -0.472535 5 C 1.435915 6 C -0.656867 7 N 0.015094 8 O -0.176336 9 O -0.131870 10 C 0.393319 11 O -0.412655 Electronic spatial extent (au): = 1596.6446 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9238 Y= 2.7134 Z= 0.0000 Tot= 4.7706 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.6712 YY= -70.3948 ZZ= -62.6436 XY= 6.3358 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5653 YY= -5.1583 ZZ= 2.5930 XY= 6.3358 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.2574 YYY= 46.0827 ZZZ= -0.0000 XYY= 2.7934 XXY= -6.6829 XXZ= -0.0000 XZZ= -12.1027 YZZ= -3.4115 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1012.0230 YYYY= -1068.5800 ZZZZ= -64.2194 XXXY= 39.3839 XXXZ= -0.0000 YYYX= 54.6485 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -322.2990 XXZZ= -188.2098 YYZZ= -170.0728 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -1.4902 N-N= 5.741846032728D+02 E-N=-2.434882062436D+03 KE= 5.483516461400D+02 Symmetry A' KE= 5.293229181396D+02 Symmetry A" KE= 1.902872800044D+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 -0.001083432 -0.000000000 0.001810910 2 6 -0.001076718 0.000000000 -0.000609519 3 6 0.001424768 -0.000000000 0.000511339 4 6 -0.001053961 -0.000000000 0.000746986 5 6 0.000328768 -0.000000000 0.002434252 6 6 -0.001459758 0.000000000 -0.001172793 7 7 -0.004693241 -0.000000000 0.002530692 8 8 -0.010707676 0.000000000 -0.014213661 9 8 0.001383057 0.000000000 -0.002104066 10 6 0.008903604 0.000000000 -0.006939767 11 8 0.003565827 -0.000000000 0.007926852 12 1 0.004137881 -0.000000000 0.009031144 13 1 0.000429056 0.000000000 -0.000193279 14 1 0.000128826 -0.000000000 0.000447880 15 1 -0.000149409 0.000000000 -0.000052104 16 1 -0.000077593 0.000000000 -0.000154866 ------------------------------------------------------------------- Cartesian Forces: Max 0.014213661 RMS 0.003744717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041225612 RMS 0.010257049 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 --- 0.00692 0.00692 0.00788 0.00788 0.01690 Eigenvalues --- 0.01749 0.02136 0.02195 0.02222 0.02232 Eigenvalues --- 0.02241 0.02245 0.02258 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22491 0.24482 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.32554 0.34033 0.35083 0.35680 Eigenvalues --- 0.35690 0.35747 0.36033 0.42529 0.42889 Eigenvalues --- 0.46363 0.46904 0.47604 0.47824 0.93650 Eigenvalues --- 0.94097 1.01246 RFO step: Lambda=-2.59588496D-02 EMin= 6.92281962D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.993 Iteration 1 RMS(Cart)= 0.16223961 RMS(Int)= 0.00965153 Iteration 2 RMS(Cart)= 0.01864688 RMS(Int)= 0.00012655 Iteration 3 RMS(Cart)= 0.00025036 RMS(Int)= 0.00003606 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003606 ClnCor: largest displacement from symmetrization is 5.79D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62226 -0.00219 0.00000 -0.00513 -0.00515 2.61712 R2 2.62055 0.00475 0.00000 0.01041 0.01047 2.63102 R3 2.04030 0.00015 0.00000 0.00038 0.00038 2.04068 R4 2.62701 -0.00367 0.00000 -0.00919 -0.00927 2.61774 R5 2.04585 0.00010 0.00000 0.00027 0.00027 2.04612 R6 2.62213 -0.00301 0.00000 -0.00699 -0.00705 2.61509 R7 2.04569 0.00045 0.00000 0.00116 0.00116 2.04685 R8 2.63820 0.00295 0.00000 0.00678 0.00679 2.64499 R9 2.04479 0.00028 0.00000 0.00073 0.00073 2.04552 R10 2.64401 0.02605 0.00000 0.05542 0.05549 2.69950 R11 2.83142 0.01054 0.00000 0.02978 0.02978 2.86120 R12 2.78840 0.01439 0.00000 0.03791 0.03791 2.82632 R13 2.31295 -0.00216 0.00000 -0.00223 -0.00223 2.31072 R14 2.31100 -0.00036 0.00000 -0.00037 -0.00037 2.31063 R15 2.28144 0.00725 0.00000 0.00693 0.00693 2.28837 R16 2.07274 -0.00896 0.00000 -0.02427 -0.02427 2.04847 A1 2.08171 0.00835 0.00000 0.03319 0.03323 2.11494 A2 2.12105 -0.00408 0.00000 -0.01609 -0.01611 2.10494 A3 2.08043 -0.00427 0.00000 -0.01710 -0.01712 2.06331 A4 2.09300 0.00019 0.00000 -0.00579 -0.00588 2.08712 A5 2.08888 -0.00022 0.00000 0.00224 0.00228 2.09116 A6 2.10131 0.00003 0.00000 0.00355 0.00359 2.10490 A7 2.09599 -0.00041 0.00000 -0.00874 -0.00887 2.08712 A8 2.09495 0.00034 0.00000 0.00507 0.00513 2.10008 A9 2.09225 0.00008 0.00000 0.00368 0.00374 2.09599 A10 2.11665 0.00798 0.00000 0.03069 0.03065 2.14730 A11 2.11442 -0.00361 0.00000 -0.01329 -0.01327 2.10115 A12 2.05211 -0.00438 0.00000 -0.01739 -0.01737 2.03474 A13 2.04757 -0.00610 0.00000 -0.01779 -0.01770 2.02986 A14 2.04640 -0.02993 0.00000 -0.10972 -0.10976 1.93664 A15 2.18922 0.03603 0.00000 0.12751 0.12746 2.31668 A16 2.13145 -0.01001 0.00000 -0.03155 -0.03143 2.10003 A17 2.03754 -0.03121 0.00000 -0.11449 -0.11456 1.92298 A18 2.11419 0.04123 0.00000 0.14605 0.14598 2.26018 A19 2.05041 0.02532 0.00000 0.09105 0.09105 2.14146 A20 2.05275 -0.00978 0.00000 -0.03517 -0.03517 2.01758 A21 2.18003 -0.01554 0.00000 -0.05589 -0.05589 2.12414 A22 2.12548 -0.01027 0.00000 -0.04145 -0.04145 2.08403 A23 2.04164 0.00959 0.00000 0.04450 0.04450 2.08614 A24 2.11607 0.00068 0.00000 -0.00305 -0.00305 2.11302 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.041226 0.000450 NO RMS Force 0.010257 0.000300 NO Maximum Displacement 0.653178 0.001800 NO RMS Displacement 0.175601 0.001200 NO Predicted change in Energy=-1.414568D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041245 0.000000 -0.035108 2 6 0 0.028651 -0.000000 1.349752 3 6 0 1.227049 -0.000000 2.044559 4 6 0 2.421700 -0.000000 1.346108 5 6 0 2.488087 0.000000 -0.051987 6 6 0 1.238939 0.000000 -0.745007 7 7 0 0.966964 0.000000 -2.215692 8 8 0 1.858714 0.000000 -3.052337 9 8 0 -0.213433 0.000000 -2.534663 10 6 0 3.926070 0.000000 -0.525955 11 8 0 4.820995 0.000000 0.289834 12 1 0 4.138187 0.000000 -1.589001 13 1 0 3.365664 -0.000000 1.875842 14 1 0 1.231232 -0.000000 3.127696 15 1 0 -0.915649 -0.000000 1.879531 16 1 0 -0.883178 0.000000 -0.593306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384918 0.000000 3 C 2.393982 1.385249 0.000000 4 C 2.752149 2.393052 1.383844 0.000000 5 C 2.446900 2.830847 2.446573 1.399670 0.000000 6 C 1.392274 2.419259 2.789591 2.402433 1.428512 7 N 2.368945 3.686844 4.268182 3.847424 2.644888 8 O 3.522338 4.767339 5.135888 4.434329 3.065650 9 O 2.512496 3.891952 4.800444 4.690875 3.669045 10 C 3.915712 4.325292 3.727232 2.401614 1.514081 11 O 4.790783 4.908156 3.999439 2.621513 2.357818 12 H 4.381726 5.052184 4.655908 3.400175 2.255049 13 H 3.834514 3.378229 2.145260 1.082445 2.118175 14 H 3.379261 2.146459 1.083145 2.142725 3.419074 15 H 2.140441 1.082759 2.149044 3.379710 3.913589 16 H 1.079881 2.146371 3.378075 3.831912 3.414448 6 7 8 9 10 6 C 0.000000 7 N 1.495622 0.000000 8 O 2.389120 1.222781 0.000000 9 O 2.304833 1.222734 2.135831 0.000000 10 C 2.696044 3.407568 3.264440 4.601129 0.000000 11 O 3.728542 4.596871 4.466007 5.772630 1.210952 12 H 3.019597 3.232553 2.708754 4.453186 1.084002 13 H 3.375175 4.742827 5.153431 5.680008 2.466310 14 H 3.872710 5.349919 6.211807 5.843746 4.539969 15 H 3.395651 4.507225 5.658658 4.469700 5.406349 16 H 2.127533 2.460723 3.683042 2.053637 4.809720 11 12 13 14 15 11 O 0.000000 12 H 1.999063 0.000000 13 H 2.152536 3.549920 0.000000 14 H 4.576009 5.540543 2.474457 0.000000 15 H 5.952833 6.129598 4.281315 2.483348 0.000000 16 H 5.772134 5.119132 4.914199 4.279789 2.473050 16 16 H 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 1.260934 1.164678 0.000000 2 6 0 2.412641 0.395543 0.000000 3 6 0 2.312330 -0.986069 -0.000000 4 6 0 1.062570 -1.580313 -0.000000 5 6 0 -0.130355 -0.848190 -0.000000 6 6 0 -0.000000 0.574362 0.000000 7 7 0 -1.062457 1.627012 0.000000 8 8 0 -2.255933 1.360912 0.000000 9 8 0 -0.661643 2.782186 0.000000 10 6 0 -1.331548 -1.769915 -0.000000 11 8 0 -1.161037 -2.968802 -0.000000 12 1 0 -2.329580 -1.346841 -0.000000 13 1 0 0.969045 -2.658710 -0.000000 14 1 0 3.205212 -1.599230 -0.000000 15 1 0 3.382065 0.877813 0.000000 16 1 0 1.319933 2.242946 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5136683 1.0785327 0.6297894 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 567.0451478780 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= 1.26D-06 NBF= 234 93 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 234 93 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384965/Gau-107495.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.961178 0.000000 0.000000 0.275928 Ang= 32.03 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) = -550.222025693 A.U. after 15 cycles NFock= 15 Conv=0.34D-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 -0.000108735 -0.000000000 0.006973166 2 6 -0.000674069 -0.000000000 0.001019511 3 6 -0.000264894 -0.000000000 0.001606360 4 6 -0.003971460 -0.000000000 0.002517971 5 6 -0.006108602 0.000000000 -0.002788489 6 6 0.001956791 -0.000000000 0.006798221 7 7 0.000377227 0.000000000 -0.010840234 8 8 0.017156429 -0.000000000 0.013342591 9 8 -0.004151946 0.000000000 -0.005527736 10 6 -0.006996237 -0.000000000 0.004771555 11 8 0.003471026 0.000000000 -0.009323070 12 1 -0.001231437 0.000000000 -0.010140520 13 1 -0.001406099 0.000000000 -0.000585359 14 1 0.000557428 -0.000000000 0.000073222 15 1 -0.000344707 0.000000000 -0.000406440 16 1 0.001739286 -0.000000000 0.002509249 ------------------------------------------------------------------- Cartesian Forces: Max 0.017156429 RMS 0.004776495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051707497 RMS 0.012245611 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 8.48D-03 DEPred=-1.41D-02 R=-6.00D-01 Trust test=-6.00D-01 RLast= 3.00D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00692 0.00692 0.00788 0.00788 0.01682 Eigenvalues --- 0.01716 0.02137 0.02195 0.02222 0.02232 Eigenvalues --- 0.02241 0.02246 0.02258 0.15988 0.16000 Eigenvalues --- 0.16000 0.16000 0.16019 0.21996 0.22038 Eigenvalues --- 0.22368 0.24420 0.24734 0.25000 0.25000 Eigenvalues --- 0.32306 0.33896 0.34702 0.35680 0.35690 Eigenvalues --- 0.35743 0.36018 0.40947 0.42780 0.45744 Eigenvalues --- 0.46853 0.47602 0.47755 0.65535 0.93705 Eigenvalues --- 0.94298 1.01313 RFO step: Lambda=-5.06858595D-04 EMin= 6.92281962D-03 Quartic linear search produced a step of -0.69224. Iteration 1 RMS(Cart)= 0.11478487 RMS(Int)= 0.00537079 Iteration 2 RMS(Cart)= 0.00969426 RMS(Int)= 0.00003180 Iteration 3 RMS(Cart)= 0.00005109 RMS(Int)= 0.00001951 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001951 ClnCor: largest displacement from symmetrization is 3.21D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61712 0.00281 0.00356 -0.00063 0.00294 2.62006 R2 2.63102 0.00307 -0.00725 0.00738 0.00010 2.63112 R3 2.04068 -0.00279 -0.00026 -0.00219 -0.00245 2.03823 R4 2.61774 0.00380 0.00641 -0.00183 0.00462 2.62237 R5 2.04612 0.00010 -0.00019 0.00022 0.00004 2.04615 R6 2.61509 0.00216 0.00488 -0.00211 0.00279 2.61788 R7 2.04685 0.00008 -0.00080 0.00065 -0.00016 2.04669 R8 2.64499 0.00178 -0.00470 0.00450 -0.00021 2.64479 R9 2.04552 -0.00151 -0.00051 -0.00093 -0.00144 2.04409 R10 2.69950 -0.02447 -0.03841 0.01323 -0.02522 2.67428 R11 2.86120 0.00008 -0.02061 0.01440 -0.00621 2.85499 R12 2.82632 0.00054 -0.02625 0.01937 -0.00687 2.81944 R13 2.31072 0.00338 0.00154 -0.00031 0.00123 2.31195 R14 2.31063 0.00545 0.00026 0.00154 0.00180 2.31243 R15 2.28837 -0.00372 -0.00479 0.00334 -0.00146 2.28691 R16 2.04847 0.00970 0.01680 -0.00317 0.01363 2.06210 A1 2.11494 -0.00473 -0.02300 0.00615 -0.01688 2.09806 A2 2.10494 0.00109 0.01115 -0.00540 0.00576 2.11070 A3 2.06331 0.00364 0.01185 -0.00075 0.01111 2.07442 A4 2.08712 -0.00054 0.00407 0.00036 0.00448 2.09160 A5 2.09116 -0.00026 -0.00158 -0.00136 -0.00296 2.08820 A6 2.10490 0.00081 -0.00249 0.00100 -0.00152 2.10339 A7 2.08712 -0.00114 0.00614 -0.00162 0.00459 2.09171 A8 2.10008 0.00114 -0.00355 0.00206 -0.00152 2.09855 A9 2.09599 -0.00000 -0.00259 -0.00045 -0.00307 2.09292 A10 2.14730 -0.00417 -0.02122 0.00591 -0.01529 2.13201 A11 2.10115 0.00190 0.00919 -0.00282 0.00635 2.10750 A12 2.03474 0.00226 0.01203 -0.00308 0.00894 2.04367 A13 2.02986 0.00534 0.01226 -0.00259 0.00961 2.03948 A14 1.93664 0.03325 0.07598 -0.00300 0.07300 2.00964 A15 2.31668 -0.03859 -0.08824 0.00560 -0.08261 2.23407 A16 2.10003 0.00524 0.02175 -0.00821 0.01348 2.11351 A17 1.92298 0.04647 0.07930 0.01122 0.09055 2.01353 A18 2.26018 -0.05171 -0.10106 -0.00301 -0.10403 2.15615 A19 2.14146 -0.03635 -0.06303 -0.00747 -0.07050 2.07095 A20 2.01758 0.02309 0.02434 0.01400 0.03835 2.05593 A21 2.12414 0.01326 0.03869 -0.00653 0.03216 2.15630 A22 2.08403 0.01626 0.02869 0.00754 0.03623 2.12026 A23 2.08614 -0.01140 -0.03080 -0.00452 -0.03532 2.05082 A24 2.11302 -0.00486 0.00211 -0.00302 -0.00091 2.11211 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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.051707 0.000450 NO RMS Force 0.012246 0.000300 NO Maximum Displacement 0.463870 0.001800 NO RMS Displacement 0.121635 0.001200 NO Predicted change in Energy=-8.279482D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006778 0.000000 -0.001034 2 6 0 0.006805 -0.000000 1.385440 3 6 0 1.210533 -0.000000 2.075903 4 6 0 2.406433 -0.000000 1.376658 5 6 0 2.451378 0.000000 -0.022181 6 6 0 1.209994 0.000000 -0.701641 7 7 0 1.083995 0.000000 -2.188296 8 8 0 2.104183 0.000000 -2.863577 9 8 0 -0.042818 0.000000 -2.665478 10 6 0 3.838925 0.000000 -0.619853 11 8 0 4.827638 0.000000 0.077987 12 1 0 3.918842 0.000000 -1.708139 13 1 0 3.353098 -0.000000 1.899979 14 1 0 1.218086 -0.000000 3.158939 15 1 0 -0.934236 -0.000000 1.921025 16 1 0 -0.918399 0.000000 -0.555466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386474 0.000000 3 C 2.400561 1.387696 0.000000 4 C 2.767016 2.399644 1.385323 0.000000 5 C 2.444691 2.820874 2.437550 1.399561 0.000000 6 C 1.392328 2.409060 2.777544 2.398082 1.415168 7 N 2.438137 3.732549 4.266076 3.802334 2.561599 8 O 3.548698 4.738474 5.019668 4.250994 2.862530 9 O 2.664906 4.051222 4.904241 4.726277 3.634286 10 C 3.881789 4.325083 3.765042 2.457253 1.510794 11 O 4.821508 4.994984 4.132205 2.747505 2.378371 12 H 4.268307 4.987410 4.653376 3.435601 2.235152 13 H 3.848598 3.385620 2.149775 1.081683 2.123157 14 H 3.384184 2.147674 1.083063 2.142124 3.411822 15 H 2.140051 1.082779 2.150354 3.384731 3.903643 16 H 1.078586 2.150144 3.384739 3.845466 3.411713 6 7 8 9 10 6 C 0.000000 7 N 1.491984 0.000000 8 O 2.339560 1.223432 0.000000 9 O 2.329419 1.223687 2.156120 0.000000 10 C 2.630203 3.170118 2.836129 4.387768 0.000000 11 O 3.700699 4.376174 4.008741 5.589986 1.210180 12 H 2.889791 2.875222 2.151284 4.075689 1.091217 13 H 3.370656 4.675769 4.924556 5.689960 2.566238 14 H 3.860589 5.348916 6.087353 5.959339 4.598703 15 H 3.387639 4.578185 5.667839 4.672327 5.407321 16 H 2.133406 2.583740 3.803074 2.284468 4.757759 11 12 13 14 15 11 O 0.000000 12 H 2.004036 0.000000 13 H 2.343912 3.652202 0.000000 14 H 4.745644 5.566196 2.478559 0.000000 15 H 6.049461 6.059966 4.287385 2.482926 0.000000 16 H 5.780848 4.972680 4.926956 4.285018 2.476542 16 16 H 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 1.173467 1.351217 0.000000 2 6 0 2.406313 0.716865 0.000000 3 6 0 2.469556 -0.669389 0.000000 4 6 0 1.300647 -1.412875 0.000000 5 6 0 0.036232 -0.812856 0.000000 6 6 0 0.000000 0.601849 -0.000000 7 7 0 -1.264293 1.394048 -0.000000 8 8 0 -2.331503 0.795842 -0.000000 9 8 0 -1.173076 2.614331 -0.000000 10 6 0 -1.130039 -1.773226 -0.000000 11 8 0 -0.961865 -2.971664 0.000000 12 1 0 -2.134310 -1.346385 -0.000000 13 1 0 1.332876 -2.494078 0.000000 14 1 0 3.429141 -1.171607 0.000000 15 1 0 3.313094 1.308606 0.000000 16 1 0 1.103743 2.427546 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4339651 1.1720318 0.6449174 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 569.7734382220 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= 1.19D-06 NBF= 234 93 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 234 93 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/384965/Gau-107495.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.977426 0.000000 0.000000 0.211279 Ang= 24.39 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.997776 0.000000 -0.000000 -0.066651 Ang= -7.64 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -550.233922696 A.U. after 12 cycles NFock= 12 Conv=0.86D-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 0.001953750 0.000000000 -0.001767713 2 6 -0.001220161 0.000000000 -0.000191956 3 6 0.000704069 -0.000000000 0.001131218 4 6 -0.000035448 0.000000000 -0.001318256 5 6 -0.002590024 0.000000000 -0.000925855 6 6 0.001584698 -0.000000000 0.002063967 7 7 -0.001338430 -0.000000000 0.000439801 8 8 0.002908840 -0.000000000 0.000562647 9 8 -0.000200921 -0.000000000 0.002760701 10 6 0.000577354 0.000000000 -0.001072508 11 8 -0.002065036 -0.000000000 0.000746698 12 1 -0.000425369 0.000000000 -0.001064569 13 1 0.000596903 0.000000000 -0.000232901 14 1 0.000157437 -0.000000000 0.000060039 15 1 -0.000138832 0.000000000 -0.000217148 16 1 -0.000468830 0.000000000 -0.000974166 ------------------------------------------------------------------- Cartesian Forces: Max 0.002908840 RMS 0.001061025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005775232 RMS 0.001282973 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 DE= -3.41D-03 DEPred=-8.28D-04 R= 4.12D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 2.5227D-01 3.1177D-01 Trust test= 4.12D+00 RLast= 1.04D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00692 0.00692 0.00788 0.00788 0.01687 Eigenvalues --- 0.01736 0.02136 0.02195 0.02222 0.02232 Eigenvalues --- 0.02241 0.02246 0.02258 0.15978 0.16000 Eigenvalues --- 0.16000 0.16010 0.16042 0.21997 0.22183 Eigenvalues --- 0.22758 0.24501 0.24884 0.25000 0.26287 Eigenvalues --- 0.32681 0.33904 0.35680 0.35688 0.35703 Eigenvalues --- 0.35887 0.36558 0.41601 0.42882 0.46050 Eigenvalues --- 0.46985 0.47603 0.48111 0.91360 0.94214 Eigenvalues --- 0.97537 1.03260 RFO step: Lambda=-2.20099938D-04 EMin= 6.92281962D-03 Quartic linear search produced a step of -0.11029. Iteration 1 RMS(Cart)= 0.00760052 RMS(Int)= 0.00001704 Iteration 2 RMS(Cart)= 0.00001934 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 ClnCor: largest displacement from symmetrization is 1.39D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62006 0.00042 0.00024 0.00067 0.00091 2.62097 R2 2.63112 -0.00265 -0.00117 -0.00409 -0.00525 2.62587 R3 2.03823 0.00090 0.00023 0.00205 0.00227 2.04051 R4 2.62237 0.00179 0.00051 0.00321 0.00373 2.62609 R5 2.04615 0.00001 -0.00003 0.00005 0.00002 2.04618 R6 2.61788 0.00081 0.00047 0.00132 0.00179 2.61967 R7 2.04669 0.00006 -0.00011 0.00023 0.00012 2.04681 R8 2.64479 -0.00118 -0.00073 -0.00177 -0.00250 2.64229 R9 2.04409 0.00041 0.00008 0.00097 0.00105 2.04513 R10 2.67428 -0.00578 -0.00334 -0.00781 -0.01115 2.66313 R11 2.85499 -0.00121 -0.00260 -0.00106 -0.00366 2.85133 R12 2.81944 -0.00387 -0.00342 -0.00657 -0.01000 2.80945 R13 2.31195 0.00211 0.00011 0.00179 0.00190 2.31385 R14 2.31243 -0.00089 -0.00016 -0.00069 -0.00084 2.31159 R15 2.28691 -0.00126 -0.00060 -0.00046 -0.00107 2.28584 R16 2.06210 0.00103 0.00117 0.00117 0.00235 2.06445 A1 2.09806 -0.00067 -0.00180 -0.00076 -0.00256 2.09550 A2 2.11070 0.00094 0.00114 0.00372 0.00486 2.11556 A3 2.07442 -0.00027 0.00066 -0.00295 -0.00229 2.07213 A4 2.09160 -0.00085 0.00015 -0.00178 -0.00162 2.08998 A5 2.08820 0.00016 0.00008 -0.00049 -0.00042 2.08778 A6 2.10339 0.00069 -0.00023 0.00227 0.00204 2.10543 A7 2.09171 -0.00080 0.00047 -0.00142 -0.00095 2.09076 A8 2.09855 0.00056 -0.00040 0.00156 0.00116 2.09971 A9 2.09292 0.00024 -0.00007 -0.00013 -0.00021 2.09271 A10 2.13201 -0.00044 -0.00169 0.00061 -0.00109 2.13092 A11 2.10750 0.00072 0.00076 0.00250 0.00326 2.11076 A12 2.04367 -0.00028 0.00093 -0.00310 -0.00217 2.04150 A13 2.03948 0.00046 0.00089 -0.00089 0.00000 2.03948 A14 2.00964 0.00114 0.00405 -0.00178 0.00228 2.01192 A15 2.23407 -0.00159 -0.00495 0.00267 -0.00228 2.23179 A16 2.11351 0.00230 0.00198 0.00425 0.00623 2.11973 A17 2.01353 -0.00031 0.00265 -0.00666 -0.00401 2.00952 A18 2.15615 -0.00199 -0.00463 0.00241 -0.00222 2.15393 A19 2.07095 -0.00118 -0.00227 0.00114 -0.00112 2.06983 A20 2.05593 -0.00244 -0.00035 -0.01011 -0.01046 2.04547 A21 2.15630 0.00362 0.00262 0.00897 0.01159 2.16789 A22 2.12026 -0.00240 0.00058 -0.01172 -0.01114 2.10912 A23 2.05082 0.00068 -0.00101 0.00477 0.00375 2.05457 A24 2.11211 0.00172 0.00044 0.00695 0.00739 2.11949 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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.005775 0.000450 NO RMS Force 0.001283 0.000300 NO Maximum Displacement 0.037984 0.001800 NO RMS Displacement 0.007607 0.001200 NO Predicted change in Energy=-1.287576D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008768 0.000000 -0.004370 2 6 0 0.005775 -0.000000 1.382583 3 6 0 1.210830 -0.000000 2.074693 4 6 0 2.407269 -0.000000 1.374496 5 6 0 2.450093 0.000000 -0.023087 6 6 0 1.212883 0.000000 -0.697877 7 7 0 1.088415 0.000000 -2.179353 8 8 0 2.110692 0.000000 -2.853293 9 8 0 -0.042575 0.000000 -2.645378 10 6 0 3.833607 0.000000 -0.625208 11 8 0 4.816687 0.000000 0.079578 12 1 0 3.913602 0.000000 -1.714734 13 1 0 3.356327 -0.000000 1.894618 14 1 0 1.219040 -0.000000 3.157789 15 1 0 -0.936662 -0.000000 1.915731 16 1 0 -0.913514 0.000000 -0.565923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386956 0.000000 3 C 2.401553 1.389668 0.000000 4 C 2.766600 2.401508 1.386269 0.000000 5 C 2.441397 2.819681 2.436485 1.398240 0.000000 6 C 1.389548 2.405291 2.772571 2.391922 1.409266 7 N 2.428206 3.722834 4.255807 3.790675 2.550225 8 O 3.540402 4.730045 5.009471 4.238179 2.850484 9 O 2.641507 4.028251 4.883656 4.707560 3.617983 10 C 3.874897 4.322444 3.764097 2.456269 1.508860 11 O 4.808652 4.984246 4.121006 2.735345 2.368820 12 H 4.262989 4.986430 4.654539 3.436915 2.236856 13 H 3.848676 3.389451 2.153041 1.082237 2.121050 14 H 3.385854 2.150202 1.083127 2.142900 3.410787 15 H 2.140240 1.082789 2.153367 3.387448 3.902451 16 H 1.079790 2.154476 3.389054 3.846144 3.407128 6 7 8 9 10 6 C 0.000000 7 N 1.486695 0.000000 8 O 2.334926 1.224437 0.000000 9 O 2.317096 1.223241 2.163281 0.000000 10 C 2.621731 3.154591 2.816523 4.371027 0.000000 11 O 3.686712 4.359218 3.990507 5.571159 1.209616 12 H 2.885807 2.863137 2.132324 4.064165 1.092459 13 H 3.363835 4.662688 4.908592 5.671340 2.564628 14 H 3.855672 5.338740 6.076854 5.938722 4.598590 15 H 3.384005 4.568440 5.659501 4.647914 5.404797 16 H 2.130487 2.571162 3.791818 2.254477 4.747491 11 12 13 14 15 11 O 0.000000 12 H 2.008760 0.000000 13 H 2.329598 3.652119 0.000000 14 H 4.734813 5.567957 2.482660 0.000000 15 H 6.039245 6.058493 4.293040 2.487922 0.000000 16 H 5.766444 4.961937 4.928063 4.291132 2.481762 16 16 H 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 1.168213 1.351117 0.000000 2 6 0 2.402322 0.718171 0.000000 3 6 0 2.465229 -0.670072 0.000000 4 6 0 1.294588 -1.412595 0.000000 5 6 0 0.032776 -0.810179 0.000000 6 6 0 0.000000 0.598706 -0.000000 7 7 0 -1.259709 1.388259 -0.000000 8 8 0 -2.327199 0.788501 -0.000000 9 8 0 -1.155611 2.607063 -0.000000 10 6 0 -1.136426 -1.763922 -0.000000 11 8 0 -0.960528 -2.960680 -0.000000 12 1 0 -2.141467 -1.335719 -0.000000 13 1 0 1.321946 -2.494487 0.000000 14 1 0 3.424133 -1.173726 0.000000 15 1 0 3.308086 1.311488 0.000000 16 1 0 1.091759 2.428197 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4381595 1.1814321 0.6486079 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 570.8719730818 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= 1.18D-06 NBF= 234 93 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 234 93 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384965/Gau-107495.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000491 Ang= 0.06 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) = -550.234034536 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0036 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 -0.000281330 -0.000000000 0.000741250 2 6 -0.000298073 0.000000000 -0.000141872 3 6 0.000343941 -0.000000000 0.000095885 4 6 -0.000209764 -0.000000000 0.000388709 5 6 -0.001271569 0.000000000 -0.000542014 6 6 0.000694672 -0.000000000 0.000316771 7 7 -0.000943439 -0.000000000 0.001744440 8 8 -0.000249927 0.000000000 -0.001033373 9 8 0.001071427 0.000000000 -0.001580715 10 6 0.000522252 0.000000000 -0.000035809 11 8 0.000304114 0.000000000 -0.000206851 12 1 0.000104143 -0.000000000 0.000166408 13 1 -0.000016063 0.000000000 -0.000044483 14 1 0.000053691 0.000000000 -0.000018862 15 1 0.000011495 0.000000000 -0.000015010 16 1 0.000164430 -0.000000000 0.000165528 ------------------------------------------------------------------- Cartesian Forces: Max 0.001744440 RMS 0.000515831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002212074 RMS 0.000448600 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 Update second derivatives using D2CorX and points 2 1 3 4 DE= -1.12D-04 DEPred=-1.29D-04 R= 8.69D-01 TightC=F SS= 1.41D+00 RLast= 2.96D-02 DXNew= 4.2426D-01 8.8779D-02 Trust test= 8.69D-01 RLast= 2.96D-02 DXMaxT set to 2.52D-01 ITU= 1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00692 0.00692 0.00788 0.00788 0.01687 Eigenvalues --- 0.01739 0.02136 0.02195 0.02222 0.02232 Eigenvalues --- 0.02241 0.02245 0.02258 0.15840 0.15961 Eigenvalues --- 0.16000 0.16002 0.16036 0.21458 0.22001 Eigenvalues --- 0.22860 0.24410 0.24962 0.25099 0.29461 Eigenvalues --- 0.32858 0.34052 0.35679 0.35686 0.35725 Eigenvalues --- 0.35937 0.38270 0.42195 0.43646 0.46244 Eigenvalues --- 0.47225 0.47604 0.50405 0.90334 0.93113 Eigenvalues --- 0.96159 1.01381 RFO step: Lambda=-2.01389825D-05 EMin= 6.92281962D-03 Quartic linear search produced a step of -0.19674. Iteration 1 RMS(Cart)= 0.00229874 RMS(Int)= 0.00000588 Iteration 2 RMS(Cart)= 0.00000580 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 ClnCor: largest displacement from symmetrization is 1.40D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62097 -0.00004 -0.00018 0.00018 0.00000 2.62097 R2 2.62587 0.00067 0.00103 -0.00041 0.00062 2.62649 R3 2.04051 -0.00023 -0.00045 0.00020 -0.00025 2.04026 R4 2.62609 0.00017 -0.00073 0.00132 0.00059 2.62668 R5 2.04618 -0.00002 -0.00000 -0.00003 -0.00004 2.04614 R6 2.61967 -0.00025 -0.00035 0.00004 -0.00031 2.61936 R7 2.04681 -0.00002 -0.00002 0.00000 -0.00002 2.04679 R8 2.64229 0.00030 0.00049 -0.00023 0.00026 2.64255 R9 2.04513 -0.00004 -0.00021 0.00025 0.00004 2.04517 R10 2.66313 -0.00041 0.00219 -0.00359 -0.00139 2.66173 R11 2.85133 0.00088 0.00072 0.00123 0.00195 2.85328 R12 2.80945 0.00088 0.00197 -0.00080 0.00117 2.81062 R13 2.31385 0.00036 -0.00037 0.00084 0.00047 2.31432 R14 2.31159 -0.00039 0.00017 -0.00061 -0.00045 2.31114 R15 2.28584 0.00013 0.00021 -0.00019 0.00002 2.28586 R16 2.06445 -0.00016 -0.00046 0.00013 -0.00034 2.06411 A1 2.09550 0.00018 0.00050 0.00016 0.00066 2.09616 A2 2.11556 -0.00015 -0.00096 0.00068 -0.00027 2.11528 A3 2.07213 -0.00003 0.00045 -0.00084 -0.00039 2.07174 A4 2.08998 -0.00006 0.00032 -0.00068 -0.00036 2.08961 A5 2.08778 0.00002 0.00008 -0.00007 0.00001 2.08779 A6 2.10543 0.00004 -0.00040 0.00076 0.00036 2.10579 A7 2.09076 -0.00009 0.00019 -0.00071 -0.00052 2.09024 A8 2.09971 0.00010 -0.00023 0.00085 0.00062 2.10034 A9 2.09271 -0.00001 0.00004 -0.00014 -0.00010 2.09260 A10 2.13092 0.00014 0.00021 0.00028 0.00050 2.13142 A11 2.11076 -0.00004 -0.00064 0.00084 0.00020 2.11097 A12 2.04150 -0.00010 0.00043 -0.00112 -0.00070 2.04080 A13 2.03948 0.00015 -0.00000 0.00031 0.00031 2.03979 A14 2.01192 -0.00023 -0.00045 -0.00080 -0.00125 2.01066 A15 2.23179 0.00007 0.00045 0.00049 0.00094 2.23273 A16 2.11973 -0.00032 -0.00123 0.00064 -0.00059 2.11914 A17 2.00952 0.00109 0.00079 0.00141 0.00220 2.01172 A18 2.15393 -0.00077 0.00044 -0.00204 -0.00161 2.15232 A19 2.06983 0.00010 0.00022 0.00067 0.00089 2.07073 A20 2.04547 0.00211 0.00206 0.00329 0.00534 2.05081 A21 2.16789 -0.00221 -0.00228 -0.00396 -0.00624 2.16165 A22 2.10912 0.00045 0.00219 -0.00196 0.00023 2.10935 A23 2.05457 -0.00010 -0.00074 0.00108 0.00034 2.05491 A24 2.11949 -0.00034 -0.00145 0.00088 -0.00057 2.11892 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002212 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.014505 0.001800 NO RMS Displacement 0.002299 0.001200 NO Predicted change in Energy=-1.735654D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007855 0.000000 -0.002616 2 6 0 0.005320 -0.000000 1.384338 3 6 0 1.211124 -0.000000 2.075767 4 6 0 2.406572 -0.000000 1.374202 5 6 0 2.448401 0.000000 -0.023549 6 6 0 1.211564 0.000000 -0.697484 7 7 0 1.088826 0.000000 -2.179725 8 8 0 2.111516 0.000000 -2.853487 9 8 0 -0.038871 0.000000 -2.653053 10 6 0 3.833182 0.000000 -0.625339 11 8 0 4.816059 0.000000 0.079749 12 1 0 3.914117 0.000000 -1.714618 13 1 0 3.356385 -0.000000 1.892992 14 1 0 1.220760 -0.000000 3.158839 15 1 0 -0.936920 -0.000000 1.917795 16 1 0 -0.914653 0.000000 -0.563545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386957 0.000000 3 C 2.401569 1.389978 0.000000 4 C 2.765768 2.401274 1.386106 0.000000 5 C 2.440635 2.819715 2.436798 1.398377 0.000000 6 C 1.389877 2.406036 2.773251 2.391637 1.408529 7 N 2.430700 3.725122 4.257249 3.790363 2.549027 8 O 3.543001 4.732360 5.010814 4.237973 2.849919 9 O 2.650849 4.037634 4.891240 4.711580 3.619505 10 C 3.875682 4.323348 3.764460 2.456294 1.509891 11 O 4.808909 4.984492 4.120636 2.735184 2.369910 12 H 4.264954 4.988209 4.655447 3.437077 2.237864 13 H 3.847854 3.389449 2.153032 1.082260 2.120747 14 H 3.386139 2.150848 1.083115 2.142680 3.410967 15 H 2.140229 1.082770 2.153845 3.387393 3.902463 16 H 1.079659 2.154206 3.388938 3.845179 3.406131 6 7 8 9 10 6 C 0.000000 7 N 1.487314 0.000000 8 O 2.336293 1.224684 0.000000 9 O 2.321172 1.223005 2.159708 0.000000 10 C 2.622611 3.153983 2.815809 4.370861 0.000000 11 O 3.687340 4.358611 3.989791 5.571226 1.209626 12 H 2.887621 2.863319 2.132228 4.062854 1.092281 13 H 3.363157 4.661421 4.907012 5.674002 2.563070 14 H 3.856334 5.340194 6.077953 5.946828 4.598342 15 H 3.384622 4.570921 5.661987 4.658234 5.405683 16 H 2.130432 2.574095 3.794936 2.265621 4.748237 11 12 13 14 15 11 O 0.000000 12 H 2.008295 0.000000 13 H 2.327767 3.650468 0.000000 14 H 4.733599 5.568191 2.482591 0.000000 15 H 6.039468 6.060279 4.293376 2.489131 0.000000 16 H 5.766705 4.964070 4.927103 4.291402 2.481440 16 16 H 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 1.167501 1.353654 0.000000 2 6 0 2.402859 0.723146 0.000000 3 6 0 2.468017 -0.665304 -0.000000 4 6 0 1.298326 -1.409018 -0.000000 5 6 0 0.035434 -0.808550 -0.000000 6 6 0 0.000000 0.599533 0.000000 7 7 0 -1.262997 1.384989 0.000000 8 8 0 -2.329131 0.782321 0.000000 9 8 0 -1.169710 2.604431 0.000000 10 6 0 -1.131850 -1.766266 -0.000000 11 8 0 -0.952830 -2.962572 -0.000000 12 1 0 -2.138084 -1.341330 -0.000000 13 1 0 1.326650 -2.490908 -0.000000 14 1 0 3.427408 -1.168004 -0.000000 15 1 0 3.307436 1.318235 0.000000 16 1 0 1.089222 2.430471 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4376964 1.1804484 0.6482172 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 570.7594930153 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= 1.18D-06 NBF= 234 93 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 234 93 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384965/Gau-107495.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000000 0.000000 -0.001335 Ang= -0.15 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) = -550.234051061 A.U. after 10 cycles NFock= 10 Conv=0.70D-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 -0.000214014 -0.000000000 0.000216133 2 6 -0.000073621 0.000000000 -0.000145935 3 6 0.000143670 0.000000000 -0.000067303 4 6 -0.000085325 -0.000000000 0.000323206 5 6 -0.000443951 0.000000000 -0.000304515 6 6 0.000233147 0.000000000 -0.000095498 7 7 -0.000551476 -0.000000000 0.000047169 8 8 0.000571977 0.000000000 -0.000085739 9 8 -0.000074000 -0.000000000 0.000179748 10 6 0.000407536 -0.000000000 0.000079633 11 8 0.000101393 0.000000000 -0.000171804 12 1 0.000004765 -0.000000000 0.000071125 13 1 -0.000041319 0.000000000 -0.000010477 14 1 0.000000584 0.000000000 -0.000019975 15 1 0.000013412 0.000000000 -0.000012012 16 1 0.000007220 0.000000000 -0.000003755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000571977 RMS 0.000177248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000524216 RMS 0.000118511 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 DE= -1.65D-05 DEPred=-1.74D-05 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 9.49D-03 DXNew= 4.2426D-01 2.8471D-02 Trust test= 9.52D-01 RLast= 9.49D-03 DXMaxT set to 2.52D-01 ITU= 1 1 1 -1 0 Eigenvalues --- 0.00692 0.00692 0.00788 0.00788 0.01687 Eigenvalues --- 0.01739 0.02136 0.02195 0.02222 0.02232 Eigenvalues --- 0.02241 0.02245 0.02258 0.15718 0.15926 Eigenvalues --- 0.16000 0.16002 0.16038 0.21983 0.22383 Eigenvalues --- 0.23226 0.23750 0.24973 0.25115 0.29537 Eigenvalues --- 0.32586 0.34057 0.35679 0.35689 0.35763 Eigenvalues --- 0.35985 0.39779 0.42235 0.45595 0.46357 Eigenvalues --- 0.46991 0.47546 0.49453 0.89330 0.92509 Eigenvalues --- 0.95498 1.01213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-2.47857356D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98899 0.01101 Iteration 1 RMS(Cart)= 0.00056246 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.24D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62097 -0.00016 -0.00000 -0.00033 -0.00033 2.62063 R2 2.62649 0.00020 -0.00001 0.00044 0.00043 2.62692 R3 2.04026 -0.00000 0.00000 -0.00002 -0.00002 2.04024 R4 2.62668 0.00006 -0.00001 0.00016 0.00016 2.62683 R5 2.04614 -0.00002 0.00000 -0.00005 -0.00005 2.04609 R6 2.61936 -0.00011 0.00000 -0.00025 -0.00025 2.61911 R7 2.04679 -0.00002 0.00000 -0.00005 -0.00005 2.04674 R8 2.64255 0.00023 -0.00000 0.00050 0.00050 2.64305 R9 2.04517 -0.00004 -0.00000 -0.00010 -0.00010 2.04508 R10 2.66173 -0.00003 0.00002 -0.00015 -0.00013 2.66160 R11 2.85328 0.00048 -0.00002 0.00159 0.00157 2.85485 R12 2.81062 -0.00014 -0.00001 -0.00026 -0.00027 2.81034 R13 2.31432 0.00052 -0.00001 0.00058 0.00057 2.31489 R14 2.31114 -0.00000 0.00000 -0.00005 -0.00005 2.31110 R15 2.28586 -0.00002 -0.00000 -0.00001 -0.00001 2.28586 R16 2.06411 -0.00007 0.00000 -0.00025 -0.00025 2.06387 A1 2.09616 -0.00001 -0.00001 -0.00001 -0.00001 2.09615 A2 2.11528 0.00001 0.00000 0.00007 0.00007 2.11535 A3 2.07174 0.00000 0.00000 -0.00006 -0.00006 2.07168 A4 2.08961 -0.00000 0.00000 -0.00012 -0.00011 2.08950 A5 2.08779 -0.00000 -0.00000 0.00002 0.00002 2.08781 A6 2.10579 0.00001 -0.00000 0.00010 0.00009 2.10588 A7 2.09024 0.00006 0.00001 0.00017 0.00018 2.09042 A8 2.10034 -0.00003 -0.00001 -0.00004 -0.00004 2.10029 A9 2.09260 -0.00003 0.00000 -0.00013 -0.00013 2.09247 A10 2.13142 0.00000 -0.00001 0.00008 0.00007 2.13149 A11 2.11097 -0.00001 -0.00000 -0.00004 -0.00004 2.11092 A12 2.04080 0.00001 0.00001 -0.00004 -0.00003 2.04077 A13 2.03979 -0.00011 -0.00000 -0.00034 -0.00034 2.03945 A14 2.01066 0.00001 0.00001 -0.00019 -0.00018 2.01049 A15 2.23273 0.00010 -0.00001 0.00053 0.00052 2.23325 A16 2.11914 0.00006 0.00001 0.00021 0.00022 2.11936 A17 2.01172 -0.00007 -0.00002 -0.00019 -0.00021 2.01151 A18 2.15232 0.00001 0.00002 -0.00002 -0.00001 2.15232 A19 2.07073 -0.00022 -0.00001 -0.00067 -0.00068 2.07005 A20 2.05081 -0.00011 -0.00006 0.00001 -0.00005 2.05077 A21 2.16165 0.00034 0.00007 0.00066 0.00072 2.16237 A22 2.10935 0.00030 -0.00000 0.00121 0.00120 2.11055 A23 2.05491 -0.00014 -0.00000 -0.00052 -0.00053 2.05439 A24 2.11892 -0.00016 0.00001 -0.00068 -0.00068 2.11824 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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000524 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.002876 0.001800 NO RMS Displacement 0.000562 0.001200 YES Predicted change in Energy=-1.239295D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007522 0.000000 -0.002501 2 6 0 0.004956 -0.000000 1.384277 3 6 0 1.210894 -0.000000 2.075638 4 6 0 2.406291 -0.000000 1.374243 5 6 0 2.448351 0.000000 -0.023765 6 6 0 1.211453 0.000000 -0.697441 7 7 0 1.088464 0.000000 -2.179515 8 8 0 2.111745 0.000000 -2.852931 9 8 0 -0.039315 0.000000 -2.652582 10 6 0 3.834097 0.000000 -0.625416 11 8 0 4.817581 0.000000 0.078820 12 1 0 3.914818 0.000000 -1.714580 13 1 0 3.355991 -0.000000 1.893133 14 1 0 1.220579 -0.000000 3.158681 15 1 0 -0.937263 -0.000000 1.917716 16 1 0 -0.914927 0.000000 -0.563510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386780 0.000000 3 C 2.401409 1.390060 0.000000 4 C 2.765777 2.401356 1.385976 0.000000 5 C 2.440921 2.820064 2.436964 1.398641 0.000000 6 C 1.390104 2.406072 2.773079 2.391551 1.408459 7 N 2.430602 3.724863 4.256914 3.790233 2.548833 8 O 3.542980 4.732071 5.010222 4.237424 2.849120 9 O 2.650495 4.037102 4.890715 4.711297 3.619276 10 C 3.876945 4.324487 3.765221 2.457085 1.510721 11 O 4.810746 4.986540 4.122557 2.737232 2.371450 12 H 4.265932 4.988982 4.655852 3.437512 2.238165 13 H 3.847814 3.389450 2.152847 1.082209 2.120921 14 H 3.385939 2.150873 1.083087 2.142459 3.411068 15 H 2.140059 1.082744 2.153954 3.387436 3.902785 16 H 1.079649 2.154079 3.388837 3.845176 3.406312 6 7 8 9 10 6 C 0.000000 7 N 1.487169 0.000000 8 O 2.335951 1.224987 0.000000 9 O 2.320991 1.222979 2.160370 0.000000 10 C 2.623633 3.154952 2.815727 4.371810 0.000000 11 O 3.688732 4.359632 3.989575 5.572252 1.209623 12 H 2.888383 2.864340 2.132349 4.063867 1.092151 13 H 3.363052 4.661346 4.906452 5.673767 2.563528 14 H 3.856133 5.339831 6.077307 5.946270 4.598899 15 H 3.384675 4.570654 5.661760 4.657675 5.406792 16 H 2.130593 2.573917 3.795022 2.265153 4.749427 11 12 13 14 15 11 O 0.000000 12 H 2.007801 0.000000 13 H 2.329802 3.650737 0.000000 14 H 4.735395 5.568447 2.482256 0.000000 15 H 6.041504 6.061045 4.293325 2.489233 0.000000 16 H 5.768382 4.965018 4.927051 4.291281 2.481326 16 16 H 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 1.167526 1.354171 0.000000 2 6 0 2.402857 0.724000 0.000000 3 6 0 2.468152 -0.664526 0.000000 4 6 0 1.298774 -1.408490 0.000000 5 6 0 0.035436 -0.808344 -0.000000 6 6 0 -0.000000 0.599669 0.000000 7 7 0 -1.262880 1.385038 -0.000000 8 8 0 -2.328864 0.781489 -0.000000 9 8 0 -1.169550 2.604451 -0.000000 10 6 0 -1.131987 -1.767198 -0.000000 11 8 0 -0.953781 -2.963622 -0.000000 12 1 0 -2.138101 -1.342310 -0.000000 13 1 0 1.327438 -2.490319 0.000000 14 1 0 3.427588 -1.167079 0.000000 15 1 0 3.307300 1.319246 0.000000 16 1 0 1.088949 2.430957 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4368600 1.1805966 0.6480918 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 570.7121510721 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= 1.18D-06 NBF= 234 93 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 234 93 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384965/Gau-107495.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000058 Ang= -0.01 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) = -550.234052344 A.U. after 9 cycles NFock= 9 Conv=0.58D-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 -0.000069165 -0.000000000 0.000101534 2 6 -0.000016094 0.000000000 -0.000069784 3 6 0.000065052 0.000000000 -0.000019076 4 6 0.000000170 -0.000000000 0.000068976 5 6 -0.000106167 0.000000000 -0.000073264 6 6 0.000121488 0.000000000 -0.000070524 7 7 -0.000214038 -0.000000000 0.000047054 8 8 0.000142874 0.000000000 -0.000047414 9 8 0.000061193 -0.000000000 0.000042483 10 6 0.000220511 -0.000000000 0.000051609 11 8 -0.000180206 0.000000000 -0.000023039 12 1 -0.000039642 0.000000000 -0.000021219 13 1 0.000005115 -0.000000000 0.000009110 14 1 -0.000006426 -0.000000000 0.000002986 15 1 0.000005796 -0.000000000 0.000008452 16 1 0.000009539 0.000000000 -0.000007883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220511 RMS 0.000069059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160439 RMS 0.000038054 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 1 3 4 5 6 DE= -1.28D-06 DEPred=-1.24D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-03 DXNew= 4.2426D-01 8.1390D-03 Trust test= 1.04D+00 RLast= 2.71D-03 DXMaxT set to 2.52D-01 ITU= 1 1 1 1 -1 0 Eigenvalues --- 0.00692 0.00692 0.00788 0.00788 0.01687 Eigenvalues --- 0.01739 0.02136 0.02195 0.02222 0.02232 Eigenvalues --- 0.02241 0.02245 0.02258 0.15315 0.15946 Eigenvalues --- 0.15996 0.16003 0.16089 0.20791 0.22065 Eigenvalues --- 0.23429 0.23764 0.24918 0.25798 0.29517 Eigenvalues --- 0.34057 0.34851 0.35678 0.35694 0.35911 Eigenvalues --- 0.36028 0.40464 0.42450 0.43244 0.46377 Eigenvalues --- 0.46666 0.47285 0.49193 0.86402 0.90410 Eigenvalues --- 0.96232 1.02375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-2.73587874D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08694 -0.07094 -0.01601 Iteration 1 RMS(Cart)= 0.00020833 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.08D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62063 -0.00004 -0.00003 -0.00011 -0.00014 2.62050 R2 2.62692 0.00007 0.00005 0.00017 0.00022 2.62714 R3 2.04024 -0.00000 -0.00001 -0.00001 -0.00002 2.04022 R4 2.62683 0.00002 0.00002 0.00007 0.00009 2.62693 R5 2.04609 -0.00000 -0.00000 -0.00001 -0.00001 2.04608 R6 2.61911 -0.00005 -0.00003 -0.00013 -0.00016 2.61896 R7 2.04674 0.00000 -0.00000 0.00001 0.00000 2.04674 R8 2.64305 0.00004 0.00005 0.00012 0.00016 2.64321 R9 2.04508 0.00001 -0.00001 0.00003 0.00002 2.04510 R10 2.66160 -0.00006 -0.00003 -0.00018 -0.00021 2.66139 R11 2.85485 -0.00000 0.00017 0.00007 0.00024 2.85509 R12 2.81034 -0.00004 -0.00001 -0.00015 -0.00015 2.81019 R13 2.31489 0.00014 0.00006 0.00019 0.00025 2.31514 R14 2.31110 -0.00007 -0.00001 -0.00009 -0.00010 2.31100 R15 2.28586 -0.00016 -0.00000 -0.00016 -0.00016 2.28569 R16 2.06387 0.00002 -0.00003 0.00005 0.00002 2.06389 A1 2.09615 -0.00000 0.00001 -0.00002 -0.00001 2.09614 A2 2.11535 0.00001 0.00000 0.00010 0.00010 2.11545 A3 2.07168 -0.00001 -0.00001 -0.00008 -0.00009 2.07159 A4 2.08950 0.00001 -0.00002 0.00004 0.00002 2.08952 A5 2.08781 0.00001 0.00000 0.00005 0.00005 2.08786 A6 2.10588 -0.00002 0.00001 -0.00009 -0.00008 2.10580 A7 2.09042 0.00000 0.00001 0.00002 0.00002 2.09044 A8 2.10029 -0.00001 0.00001 -0.00004 -0.00003 2.10026 A9 2.09247 0.00000 -0.00001 0.00002 0.00001 2.09248 A10 2.13149 -0.00002 0.00001 -0.00008 -0.00007 2.13142 A11 2.11092 0.00000 -0.00000 0.00002 0.00002 2.11094 A12 2.04077 0.00001 -0.00001 0.00006 0.00005 2.04082 A13 2.03945 0.00003 -0.00002 0.00012 0.00009 2.03954 A14 2.01049 -0.00008 -0.00004 -0.00031 -0.00034 2.01014 A15 2.23325 0.00005 0.00006 0.00019 0.00025 2.23350 A16 2.11936 -0.00003 0.00001 -0.00007 -0.00006 2.11930 A17 2.01151 0.00002 0.00002 0.00009 0.00011 2.01161 A18 2.15232 0.00001 -0.00003 -0.00002 -0.00005 2.15227 A19 2.07005 -0.00005 -0.00004 -0.00023 -0.00028 2.06977 A20 2.05077 0.00000 0.00008 0.00005 0.00013 2.05090 A21 2.16237 0.00004 -0.00004 0.00018 0.00014 2.16252 A22 2.11055 -0.00010 0.00011 -0.00044 -0.00034 2.11022 A23 2.05439 0.00001 -0.00004 -0.00007 -0.00011 2.05428 A24 2.11824 0.00009 -0.00007 0.00051 0.00044 2.11869 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000942 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-1.367918D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3868 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3901 -DE/DX = 0.0001 ! ! R3 R(1,16) 1.0796 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3901 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0827 -DE/DX = 0.0 ! ! R6 R(3,4) 1.386 -DE/DX = -0.0001 ! ! R7 R(3,14) 1.0831 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3986 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0822 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4085 -DE/DX = -0.0001 ! ! R11 R(5,10) 1.5107 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4872 -DE/DX = 0.0 ! ! R13 R(7,8) 1.225 -DE/DX = 0.0001 ! ! R14 R(7,9) 1.223 -DE/DX = -0.0001 ! ! R15 R(10,11) 1.2096 -DE/DX = -0.0002 ! ! R16 R(10,12) 1.0922 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1006 -DE/DX = 0.0 ! ! A2 A(2,1,16) 121.2008 -DE/DX = 0.0 ! ! A3 A(6,1,16) 118.6985 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7195 -DE/DX = 0.0 ! ! A5 A(1,2,15) 119.6224 -DE/DX = 0.0 ! ! A6 A(3,2,15) 120.658 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.7723 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.3379 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.8897 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.1254 -DE/DX = 0.0 ! ! A11 A(3,4,13) 120.9469 -DE/DX = 0.0 ! ! A12 A(5,4,13) 116.9277 -DE/DX = 0.0 ! ! A13 A(4,5,6) 116.8516 -DE/DX = 0.0 ! ! A14 A(4,5,10) 115.1923 -DE/DX = -0.0001 ! ! A15 A(6,5,10) 127.956 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4305 -DE/DX = 0.0 ! ! A17 A(1,6,7) 115.2509 -DE/DX = 0.0 ! ! A18 A(5,6,7) 123.3187 -DE/DX = 0.0 ! ! A19 A(6,7,8) 118.6049 -DE/DX = 0.0 ! ! A20 A(6,7,9) 117.5002 -DE/DX = 0.0 ! ! A21 A(8,7,9) 123.8948 -DE/DX = 0.0 ! ! A22 A(5,10,11) 120.9259 -DE/DX = -0.0001 ! ! A23 A(5,10,12) 117.7077 -DE/DX = 0.0 ! ! A24 A(11,10,12) 121.3664 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 180.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) 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(16,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 180.0 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(15,2,3,14) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) 180.0 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(14,3,4,13) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D19 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(13,4,5,10) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(10,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(10,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,10,11) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,10,12) 180.0 -DE/DX = 0.0 ! ! D27 D(6,5,10,11) 180.0 -DE/DX = 0.0 ! ! D28 D(6,5,10,12) 0.0 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(1,6,7,9) 0.0 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D32 D(5,6,7,9) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007522 0.000000 -0.002501 2 6 0 0.004956 -0.000000 1.384277 3 6 0 1.210894 -0.000000 2.075638 4 6 0 2.406291 -0.000000 1.374243 5 6 0 2.448351 0.000000 -0.023765 6 6 0 1.211453 0.000000 -0.697441 7 7 0 1.088464 0.000000 -2.179515 8 8 0 2.111745 0.000000 -2.852931 9 8 0 -0.039315 0.000000 -2.652582 10 6 0 3.834097 0.000000 -0.625416 11 8 0 4.817581 0.000000 0.078820 12 1 0 3.914818 0.000000 -1.714580 13 1 0 3.355991 -0.000000 1.893133 14 1 0 1.220579 -0.000000 3.158681 15 1 0 -0.937263 -0.000000 1.917716 16 1 0 -0.914927 0.000000 -0.563510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386780 0.000000 3 C 2.401409 1.390060 0.000000 4 C 2.765777 2.401356 1.385976 0.000000 5 C 2.440921 2.820064 2.436964 1.398641 0.000000 6 C 1.390104 2.406072 2.773079 2.391551 1.408459 7 N 2.430602 3.724863 4.256914 3.790233 2.548833 8 O 3.542980 4.732071 5.010222 4.237424 2.849120 9 O 2.650495 4.037102 4.890715 4.711297 3.619276 10 C 3.876945 4.324487 3.765221 2.457085 1.510721 11 O 4.810746 4.986540 4.122557 2.737232 2.371450 12 H 4.265932 4.988982 4.655852 3.437512 2.238165 13 H 3.847814 3.389450 2.152847 1.082209 2.120921 14 H 3.385939 2.150873 1.083087 2.142459 3.411068 15 H 2.140059 1.082744 2.153954 3.387436 3.902785 16 H 1.079649 2.154079 3.388837 3.845176 3.406312 6 7 8 9 10 6 C 0.000000 7 N 1.487169 0.000000 8 O 2.335951 1.224987 0.000000 9 O 2.320991 1.222979 2.160370 0.000000 10 C 2.623633 3.154952 2.815727 4.371810 0.000000 11 O 3.688732 4.359632 3.989575 5.572252 1.209623 12 H 2.888383 2.864340 2.132349 4.063867 1.092151 13 H 3.363052 4.661346 4.906452 5.673767 2.563528 14 H 3.856133 5.339831 6.077307 5.946270 4.598899 15 H 3.384675 4.570654 5.661760 4.657675 5.406792 16 H 2.130593 2.573917 3.795022 2.265153 4.749427 11 12 13 14 15 11 O 0.000000 12 H 2.007801 0.000000 13 H 2.329802 3.650737 0.000000 14 H 4.735395 5.568447 2.482256 0.000000 15 H 6.041504 6.061045 4.293325 2.489233 0.000000 16 H 5.768382 4.965018 4.927051 4.291281 2.481326 16 16 H 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 1.167526 1.354171 0.000000 2 6 0 2.402857 0.724000 0.000000 3 6 0 2.468152 -0.664526 -0.000000 4 6 0 1.298774 -1.408490 -0.000000 5 6 0 0.035436 -0.808344 -0.000000 6 6 0 -0.000000 0.599669 0.000000 7 7 0 -1.262880 1.385038 0.000000 8 8 0 -2.328864 0.781489 0.000000 9 8 0 -1.169550 2.604451 0.000000 10 6 0 -1.131987 -1.767198 -0.000000 11 8 0 -0.953781 -2.963622 -0.000000 12 1 0 -2.138101 -1.342310 -0.000000 13 1 0 1.327438 -2.490319 -0.000000 14 1 0 3.427588 -1.167079 -0.000000 15 1 0 3.307300 1.319246 0.000000 16 1 0 1.088949 2.430957 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4368600 1.1805966 0.6480918 ********************************************************************** 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 -- -19.18021 -19.17934 -19.14217 -14.57634 -10.27910 Alpha occ. eigenvalues -- -10.26954 -10.23371 -10.22196 -10.22111 -10.21955 Alpha occ. eigenvalues -- -10.21588 -1.25740 -1.08321 -1.07241 -0.91785 Alpha occ. eigenvalues -- -0.83294 -0.80560 -0.73290 -0.67861 -0.63102 Alpha occ. eigenvalues -- -0.61941 -0.57513 -0.56157 -0.54291 -0.53520 Alpha occ. eigenvalues -- -0.51230 -0.48216 -0.47394 -0.45902 -0.43758 Alpha occ. eigenvalues -- -0.41666 -0.40060 -0.39714 -0.34139 -0.33953 Alpha occ. eigenvalues -- -0.32349 -0.30948 -0.30031 -0.28039 Alpha virt. eigenvalues -- -0.12748 -0.08644 -0.03261 -0.01023 -0.00541 Alpha virt. eigenvalues -- 0.01219 0.01475 0.03604 0.03946 0.04030 Alpha virt. eigenvalues -- 0.04827 0.06626 0.07004 0.07669 0.07892 Alpha virt. eigenvalues -- 0.09313 0.09838 0.10753 0.11873 0.12588 Alpha virt. eigenvalues -- 0.12717 0.12968 0.13467 0.14637 0.15125 Alpha virt. eigenvalues -- 0.16053 0.16719 0.17029 0.17563 0.17824 Alpha virt. eigenvalues -- 0.18261 0.18598 0.19823 0.20371 0.21064 Alpha virt. eigenvalues -- 0.21503 0.21629 0.22175 0.23066 0.23478 Alpha virt. eigenvalues -- 0.24017 0.24641 0.25287 0.25836 0.27147 Alpha virt. eigenvalues -- 0.27416 0.27690 0.28014 0.28643 0.29697 Alpha virt. eigenvalues -- 0.30230 0.31468 0.31825 0.33605 0.34079 Alpha virt. eigenvalues -- 0.34427 0.38541 0.40457 0.40893 0.42037 Alpha virt. eigenvalues -- 0.42817 0.44467 0.45309 0.46648 0.47934 Alpha virt. eigenvalues -- 0.49276 0.49341 0.49563 0.50954 0.51680 Alpha virt. eigenvalues -- 0.51876 0.54282 0.54526 0.56622 0.57586 Alpha virt. eigenvalues -- 0.57923 0.59453 0.59733 0.59918 0.61319 Alpha virt. eigenvalues -- 0.62750 0.64000 0.65720 0.66474 0.67636 Alpha virt. eigenvalues -- 0.69566 0.69739 0.72374 0.72397 0.75259 Alpha virt. eigenvalues -- 0.75770 0.76785 0.77396 0.78251 0.78409 Alpha virt. eigenvalues -- 0.79813 0.80583 0.82603 0.83467 0.83558 Alpha virt. eigenvalues -- 0.85704 0.86626 0.89759 0.92226 0.95411 Alpha virt. eigenvalues -- 0.97667 0.98958 1.00236 1.02832 1.03989 Alpha virt. eigenvalues -- 1.04368 1.05539 1.06154 1.07316 1.10132 Alpha virt. eigenvalues -- 1.10586 1.11625 1.12051 1.13651 1.15452 Alpha virt. eigenvalues -- 1.15757 1.16150 1.17702 1.20667 1.22254 Alpha virt. eigenvalues -- 1.22531 1.24043 1.27015 1.27022 1.27759 Alpha virt. eigenvalues -- 1.30052 1.31527 1.32328 1.33660 1.36965 Alpha virt. eigenvalues -- 1.38304 1.42865 1.46078 1.48195 1.49909 Alpha virt. eigenvalues -- 1.50101 1.52875 1.54014 1.56027 1.58049 Alpha virt. eigenvalues -- 1.60157 1.60500 1.62399 1.63170 1.64563 Alpha virt. eigenvalues -- 1.68622 1.69687 1.70927 1.74213 1.75326 Alpha virt. eigenvalues -- 1.77074 1.80709 1.83194 1.87020 1.88842 Alpha virt. eigenvalues -- 1.89699 1.92445 1.95798 2.03511 2.06656 Alpha virt. eigenvalues -- 2.07032 2.12144 2.14675 2.22829 2.25541 Alpha virt. eigenvalues -- 2.25592 2.33886 2.40633 2.47172 2.51589 Alpha virt. eigenvalues -- 2.56615 2.58903 2.59346 2.61325 2.62705 Alpha virt. eigenvalues -- 2.64187 2.65178 2.69340 2.72313 2.73125 Alpha virt. eigenvalues -- 2.73485 2.76096 2.79766 2.80832 2.81362 Alpha virt. eigenvalues -- 2.84490 2.88019 2.89232 2.91690 3.02216 Alpha virt. eigenvalues -- 3.04673 3.07905 3.08644 3.09039 3.12429 Alpha virt. eigenvalues -- 3.16155 3.21850 3.23922 3.24141 3.25376 Alpha virt. eigenvalues -- 3.28514 3.31427 3.31634 3.34953 3.37889 Alpha virt. eigenvalues -- 3.39122 3.42415 3.42701 3.45307 3.49924 Alpha virt. eigenvalues -- 3.53607 3.53915 3.55296 3.56524 3.56764 Alpha virt. eigenvalues -- 3.58498 3.58869 3.63056 3.64857 3.65506 Alpha virt. eigenvalues -- 3.71561 3.73983 3.74252 3.76196 3.79149 Alpha virt. eigenvalues -- 3.83162 3.85117 3.89040 3.91028 3.93242 Alpha virt. eigenvalues -- 3.96202 4.01220 4.03041 4.09493 4.21128 Alpha virt. eigenvalues -- 4.33115 4.42524 4.54348 4.58585 4.63142 Alpha virt. eigenvalues -- 4.77028 4.79104 4.81801 4.83256 4.98973 Alpha virt. eigenvalues -- 5.00550 5.02924 5.03314 5.05423 5.11757 Alpha virt. eigenvalues -- 5.25489 5.27762 5.47349 5.51027 5.97969 Alpha virt. eigenvalues -- 6.02379 6.32462 6.70635 6.72272 6.77289 Alpha virt. eigenvalues -- 6.81425 6.84314 6.85489 6.90308 6.93945 Alpha virt. eigenvalues -- 6.98942 7.03577 7.15492 7.20509 7.22418 Alpha virt. eigenvalues -- 7.27726 7.28498 23.64131 23.92394 23.97776 Alpha virt. eigenvalues -- 24.04667 24.08688 24.14173 24.20051 35.55526 Alpha virt. eigenvalues -- 49.92920 49.98077 50.04532 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.689191 -0.525012 0.278445 -1.806585 0.096617 -4.090014 2 C -0.525012 6.801335 0.155539 0.739025 -1.635355 0.354614 3 C 0.278445 0.155539 6.745982 -1.459263 0.058383 -0.226189 4 C -1.806585 0.739025 -1.459263 9.812181 -1.090238 0.888488 5 C 0.096617 -1.635355 0.058383 -1.090238 12.525569 -5.534644 6 C -4.090014 0.354614 -0.226189 0.888488 -5.534644 17.181728 7 N -0.273177 0.007180 -0.030067 0.045454 -0.150316 0.465984 8 O 0.202242 -0.022747 -0.000419 0.092405 0.116364 -0.513619 9 O 0.279276 0.154143 0.018503 -0.075197 0.070388 -0.528322 10 C 0.700490 -0.052437 0.005584 -0.754048 0.207589 -1.130223 11 O 0.028586 -0.012241 0.124610 -0.117190 -0.086512 -0.071397 12 H 0.012351 0.001534 -0.001406 -0.035891 -0.138832 0.114648 13 H 0.001388 0.020429 -0.068672 0.388638 -0.013251 0.019809 14 H 0.033303 -0.085982 0.449302 -0.089613 0.049366 -0.018906 15 H -0.051128 0.425363 -0.070079 0.008658 0.015407 0.012731 16 H 0.580903 -0.080279 0.033597 -0.023148 0.019676 -0.178563 7 8 9 10 11 12 1 C -0.273177 0.202242 0.279276 0.700490 0.028586 0.012351 2 C 0.007180 -0.022747 0.154143 -0.052437 -0.012241 0.001534 3 C -0.030067 -0.000419 0.018503 0.005584 0.124610 -0.001406 4 C 0.045454 0.092405 -0.075197 -0.754048 -0.117190 -0.035891 5 C -0.150316 0.116364 0.070388 0.207589 -0.086512 -0.138832 6 C 0.465984 -0.513619 -0.528322 -1.130223 -0.071397 0.114648 7 N 6.536152 0.236725 0.381247 -0.217395 -0.002261 -0.004528 8 O 0.236725 7.960969 -0.050330 0.158955 0.004868 -0.001923 9 O 0.381247 -0.050330 7.833300 0.041386 -0.000161 -0.000635 10 C -0.217395 0.158955 0.041386 5.954744 0.414291 0.425466 11 O -0.002261 0.004868 -0.000161 0.414291 8.170049 -0.059554 12 H -0.004528 -0.001923 -0.000635 0.425466 -0.059554 0.536072 13 H -0.000148 0.000094 0.000066 -0.008923 0.009439 0.000558 14 H 0.000409 -0.000012 -0.000006 0.003872 0.000079 0.000026 15 H -0.000390 0.000042 0.000134 0.001406 0.000011 -0.000001 16 H -0.007765 0.000411 0.004185 0.001813 0.000004 0.000021 13 14 15 16 1 C 0.001388 0.033303 -0.051128 0.580903 2 C 0.020429 -0.085982 0.425363 -0.080279 3 C -0.068672 0.449302 -0.070079 0.033597 4 C 0.388638 -0.089613 0.008658 -0.023148 5 C -0.013251 0.049366 0.015407 0.019676 6 C 0.019809 -0.018906 0.012731 -0.178563 7 N -0.000148 0.000409 -0.000390 -0.007765 8 O 0.000094 -0.000012 0.000042 0.000411 9 O 0.000066 -0.000006 0.000134 0.004185 10 C -0.008923 0.003872 0.001406 0.001813 11 O 0.009439 0.000079 0.000011 0.000004 12 H 0.000558 0.000026 -0.000001 0.000021 13 H 0.516036 -0.004579 -0.000312 0.000066 14 H -0.004579 0.562675 -0.004815 -0.000306 15 H -0.000312 -0.004815 0.562728 -0.004617 16 H 0.000066 -0.000306 -0.004617 0.505367 Mulliken charges: 1 1 C -0.156878 2 C -0.245108 3 C -0.013851 4 C -0.523675 5 C 1.489790 6 C -0.746125 7 N 0.012895 8 O -0.184027 9 O -0.127977 10 C 0.247432 11 O -0.402623 12 H 0.152096 13 H 0.139363 14 H 0.105188 15 H 0.104864 16 H 0.148636 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008242 2 C -0.140244 3 C 0.091337 4 C -0.384312 5 C 1.489790 6 C -0.746125 7 N 0.012895 8 O -0.184027 9 O -0.127977 10 C 0.399528 11 O -0.402623 Electronic spatial extent (au): = 1622.5609 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5416 Y= 0.5788 Z= 0.0000 Tot= 4.5783 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.1532 YY= -74.1952 ZZ= -62.7173 XY= 2.1450 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2020 YY= -8.8399 ZZ= 2.6379 XY= 2.1450 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.2731 YYY= 26.7906 ZZZ= -0.0000 XYY= 24.8789 XXY= -7.0357 XXZ= -0.0000 XZZ= -12.2355 YZZ= 1.9628 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -931.6957 YYYY= -1168.7632 ZZZZ= -64.3590 XXXY= 50.9876 XXXZ= -0.0000 YYYX= 12.3433 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -337.6080 XXZZ= -184.7143 YYZZ= -178.1979 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 8.2518 N-N= 5.707121510721D+02 E-N=-2.427844402021D+03 KE= 5.482283756805D+02 Symmetry A' KE= 5.291919632622D+02 Symmetry A" KE= 1.903641241831D+01 B after Tr= 0.022714 0.000000 -0.008774 Rot= 0.999999 0.000000 0.001585 0.000000 Ang= 0.18 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 N,6,B6,1,A5,2,D4,0 O,7,B7,6,A6,1,D5,0 O,7,B8,6,A7,1,D6,0 C,5,B9,6,A8,1,D7,0 O,10,B10,5,A9,6,D8,0 H,10,B11,5,A10,6,D9,0 H,4,B12,5,A11,6,D10,0 H,3,B13,4,A12,5,D11,0 H,2,B14,1,A13,6,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.38678025 B2=1.39006001 B3=1.38597576 B4=1.39864086 B5=1.39010426 B6=1.48716901 B7=1.22498718 B8=1.22297901 B9=1.51072074 B10=1.20962347 B11=1.09215133 B12=1.08220899 B13=1.08308683 B14=1.08274402 B15=1.07964902 A1=119.71953156 A2=119.77234921 A3=122.1253506 A4=120.10064587 A5=115.25087073 A6=118.60492959 A7=117.50024881 A8=127.95601031 A9=120.92586597 A10=117.70770765 A11=116.92770837 A12=119.88974042 A13=119.62244957 A14=121.20084234 D1=0. D2=0. D3=0. D4=180. D5=180. D6=0. D7=180. D8=180. D9=0. D10=180. D11=180. D12=180. D13=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C7H5N1O3\ESSELMAN\11-Ma y-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C7H5O3N 2-nitrobenzaldehyde Cs\\0,1\C,0.0075218478,0.000000007,-0.0025012343\C,0.004956004,-0.000 000001,1.3842766432\C,1.2108939814,-0.0000000047,2.0756379204\C,2.4062 91195,-0.0000000003,1.3742433764\C,2.4483506972,0.0000000078,-0.023764 9379\C,1.2114525098,0.0000000114,-0.6974406583\N,1.0884639779,0.000000 0199,-2.1795153823\O,2.1117453238,0.0000000241,-2.8529312164\O,-0.0393 149317,0.0000000224,-2.6525823892\C,3.8340970434,0.0000000117,-0.62541 61819\O,4.8175809416,0.0000000079,0.0788198299\H,3.9148181604,0.000000 018,-1.7145803712\H,3.3559912234,-0.000000003,1.8931327191\H,1.2205793 873,-0.000000011,3.1586814439\H,-0.9372634018,-0.0000000044,1.91771568 28\H,-0.9149267088,0.00000001,-0.5635098556\\Version=ES64L-G16RevC.01\ State=1-A'\HF=-550.2340523\RMSD=5.824e-09\RMSF=6.906e-05\Dipole=-1.017 5333,0.,1.4863246\Quadrupole=-2.9517229,1.9612507,0.9904721,0.,-5.4703 349,0.\PG=CS [SG(C7H5N1O3)]\\@ The archive entry for this job was punched. IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 44 minutes 35.7 seconds. Elapsed time: 0 days 0 hours 2 minutes 50.0 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Mon May 11 17:34:54 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/384965/Gau-107495.chk" ------------------------------ C7H5O3N 2-nitrobenzaldehyde Cs ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0075218478,0.000000007,-0.0025012343 C,0,0.004956004,-0.000000001,1.3842766432 C,0,1.2108939814,-0.0000000047,2.0756379204 C,0,2.406291195,-0.0000000003,1.3742433764 C,0,2.4483506972,0.0000000078,-0.0237649379 C,0,1.2114525098,0.0000000114,-0.6974406583 N,0,1.0884639779,0.0000000199,-2.1795153823 O,0,2.1117453238,0.0000000241,-2.8529312164 O,0,-0.0393149317,0.0000000224,-2.6525823892 C,0,3.8340970434,0.0000000117,-0.6254161819 O,0,4.8175809416,0.0000000079,0.0788198299 H,0,3.9148181604,0.000000018,-1.7145803712 H,0,3.3559912234,-0.000000003,1.8931327191 H,0,1.2205793873,-0.000000011,3.1586814439 H,0,-0.9372634018,-0.0000000044,1.9177156828 H,0,-0.9149267088,0.00000001,-0.5635098556 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3868 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3901 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0796 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3901 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.0827 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.386 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.0831 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3986 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.0822 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4085 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.5107 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4872 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.225 calculate D2E/DX2 analytically ! ! R14 R(7,9) 1.223 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.2096 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.0922 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1006 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 121.2008 calculate D2E/DX2 analytically ! ! A3 A(6,1,16) 118.6985 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.7195 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 119.6224 calculate D2E/DX2 analytically ! ! A6 A(3,2,15) 120.658 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.7723 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.3379 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 119.8897 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 122.1254 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 120.9469 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 116.9277 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 116.8516 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 115.1923 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 127.956 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4305 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 115.2509 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 123.3187 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 118.6049 calculate D2E/DX2 analytically ! ! A20 A(6,7,9) 117.5002 calculate D2E/DX2 analytically ! ! A21 A(8,7,9) 123.8948 calculate D2E/DX2 analytically ! ! A22 A(5,10,11) 120.9259 calculate D2E/DX2 analytically ! ! A23 A(5,10,12) 117.7077 calculate D2E/DX2 analytically ! ! A24 A(11,10,12) 121.3664 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 180.0 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,15) 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(16,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(16,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) 180.0 calculate D2E/DX2 analytically ! ! D11 D(15,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(15,2,3,14) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,13) 180.0 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,10) 180.0 calculate D2E/DX2 analytically ! ! D19 D(13,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(13,4,5,10) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D23 D(10,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D24 D(10,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,10,11) 0.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,10,12) 180.0 calculate D2E/DX2 analytically ! ! D27 D(6,5,10,11) 180.0 calculate D2E/DX2 analytically ! ! D28 D(6,5,10,12) 0.0 calculate D2E/DX2 analytically ! ! D29 D(1,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D30 D(1,6,7,9) 0.0 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,9) 180.0 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 0.007522 0.000000 -0.002501 2 6 0 0.004956 -0.000000 1.384277 3 6 0 1.210894 -0.000000 2.075638 4 6 0 2.406291 -0.000000 1.374243 5 6 0 2.448351 0.000000 -0.023765 6 6 0 1.211453 0.000000 -0.697441 7 7 0 1.088464 0.000000 -2.179515 8 8 0 2.111745 0.000000 -2.852931 9 8 0 -0.039315 0.000000 -2.652582 10 6 0 3.834097 0.000000 -0.625416 11 8 0 4.817581 0.000000 0.078820 12 1 0 3.914818 0.000000 -1.714580 13 1 0 3.355991 -0.000000 1.893133 14 1 0 1.220579 -0.000000 3.158681 15 1 0 -0.937263 -0.000000 1.917716 16 1 0 -0.914927 0.000000 -0.563510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386780 0.000000 3 C 2.401409 1.390060 0.000000 4 C 2.765777 2.401356 1.385976 0.000000 5 C 2.440921 2.820064 2.436964 1.398641 0.000000 6 C 1.390104 2.406072 2.773079 2.391551 1.408459 7 N 2.430602 3.724863 4.256914 3.790233 2.548833 8 O 3.542980 4.732071 5.010222 4.237424 2.849120 9 O 2.650495 4.037102 4.890715 4.711297 3.619276 10 C 3.876945 4.324487 3.765221 2.457085 1.510721 11 O 4.810746 4.986540 4.122557 2.737232 2.371450 12 H 4.265932 4.988982 4.655852 3.437512 2.238165 13 H 3.847814 3.389450 2.152847 1.082209 2.120921 14 H 3.385939 2.150873 1.083087 2.142459 3.411068 15 H 2.140059 1.082744 2.153954 3.387436 3.902785 16 H 1.079649 2.154079 3.388837 3.845176 3.406312 6 7 8 9 10 6 C 0.000000 7 N 1.487169 0.000000 8 O 2.335951 1.224987 0.000000 9 O 2.320991 1.222979 2.160370 0.000000 10 C 2.623633 3.154952 2.815727 4.371810 0.000000 11 O 3.688732 4.359632 3.989575 5.572252 1.209623 12 H 2.888383 2.864340 2.132349 4.063867 1.092151 13 H 3.363052 4.661346 4.906452 5.673767 2.563528 14 H 3.856133 5.339831 6.077307 5.946270 4.598899 15 H 3.384675 4.570654 5.661760 4.657675 5.406792 16 H 2.130593 2.573917 3.795022 2.265153 4.749427 11 12 13 14 15 11 O 0.000000 12 H 2.007801 0.000000 13 H 2.329802 3.650737 0.000000 14 H 4.735395 5.568447 2.482256 0.000000 15 H 6.041504 6.061045 4.293325 2.489233 0.000000 16 H 5.768382 4.965018 4.927051 4.291281 2.481326 16 16 H 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 1.167526 1.354171 0.000000 2 6 0 2.402857 0.724000 0.000000 3 6 0 2.468152 -0.664526 -0.000000 4 6 0 1.298774 -1.408490 -0.000000 5 6 0 0.035436 -0.808344 -0.000000 6 6 0 -0.000000 0.599669 0.000000 7 7 0 -1.262880 1.385038 0.000000 8 8 0 -2.328864 0.781489 0.000000 9 8 0 -1.169550 2.604451 0.000000 10 6 0 -1.131987 -1.767198 -0.000000 11 8 0 -0.953781 -2.963622 -0.000000 12 1 0 -2.138101 -1.342310 -0.000000 13 1 0 1.327438 -2.490319 -0.000000 14 1 0 3.427588 -1.167079 -0.000000 15 1 0 3.307300 1.319246 0.000000 16 1 0 1.088949 2.430957 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4368600 1.1805966 0.6480918 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 570.7121510721 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= 1.18D-06 NBF= 234 93 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 234 93 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384965/Gau-107495.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) = -550.234052344 A.U. after 1 cycles NFock= 1 Conv=0.49D-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 0.17708845D+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= 1.88D+02 7.65D+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= 7.08D+01 2.36D+00. 48 vectors produced by pass 2 Test12= 2.20D-14 1.96D-09 XBig12= 8.28D-01 1.25D-01. 48 vectors produced by pass 3 Test12= 2.20D-14 1.96D-09 XBig12= 7.78D-03 1.38D-02. 48 vectors produced by pass 4 Test12= 2.20D-14 1.96D-09 XBig12= 2.87D-05 7.08D-04. 46 vectors produced by pass 5 Test12= 2.20D-14 1.96D-09 XBig12= 5.26D-08 2.71D-05. 25 vectors produced by pass 6 Test12= 2.20D-14 1.96D-09 XBig12= 7.41D-11 1.23D-06. 3 vectors produced by pass 7 Test12= 2.20D-14 1.96D-09 XBig12= 1.10D-13 4.92D-08. InvSVY: IOpt=1 It= 1 EMax= 6.99D-15 Solved reduced A of dimension 314 with 51 vectors. Isotropic polarizability for W= 0.000000 101.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') 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 -- -19.18021 -19.17934 -19.14217 -14.57634 -10.27910 Alpha occ. eigenvalues -- -10.26954 -10.23371 -10.22196 -10.22111 -10.21955 Alpha occ. eigenvalues -- -10.21588 -1.25740 -1.08321 -1.07241 -0.91785 Alpha occ. eigenvalues -- -0.83294 -0.80560 -0.73290 -0.67861 -0.63102 Alpha occ. eigenvalues -- -0.61941 -0.57513 -0.56157 -0.54291 -0.53520 Alpha occ. eigenvalues -- -0.51230 -0.48216 -0.47394 -0.45902 -0.43758 Alpha occ. eigenvalues -- -0.41666 -0.40060 -0.39714 -0.34139 -0.33953 Alpha occ. eigenvalues -- -0.32349 -0.30948 -0.30031 -0.28039 Alpha virt. eigenvalues -- -0.12748 -0.08644 -0.03261 -0.01023 -0.00541 Alpha virt. eigenvalues -- 0.01219 0.01475 0.03604 0.03946 0.04030 Alpha virt. eigenvalues -- 0.04827 0.06626 0.07004 0.07669 0.07892 Alpha virt. eigenvalues -- 0.09313 0.09838 0.10753 0.11873 0.12588 Alpha virt. eigenvalues -- 0.12717 0.12968 0.13467 0.14637 0.15125 Alpha virt. eigenvalues -- 0.16053 0.16719 0.17029 0.17563 0.17824 Alpha virt. eigenvalues -- 0.18261 0.18598 0.19823 0.20371 0.21064 Alpha virt. eigenvalues -- 0.21503 0.21629 0.22175 0.23066 0.23478 Alpha virt. eigenvalues -- 0.24017 0.24641 0.25287 0.25836 0.27147 Alpha virt. eigenvalues -- 0.27416 0.27690 0.28014 0.28643 0.29697 Alpha virt. eigenvalues -- 0.30230 0.31468 0.31825 0.33605 0.34079 Alpha virt. eigenvalues -- 0.34427 0.38541 0.40457 0.40893 0.42037 Alpha virt. eigenvalues -- 0.42817 0.44467 0.45309 0.46648 0.47934 Alpha virt. eigenvalues -- 0.49276 0.49341 0.49563 0.50954 0.51680 Alpha virt. eigenvalues -- 0.51876 0.54282 0.54526 0.56622 0.57586 Alpha virt. eigenvalues -- 0.57923 0.59453 0.59733 0.59918 0.61319 Alpha virt. eigenvalues -- 0.62750 0.64000 0.65720 0.66474 0.67636 Alpha virt. eigenvalues -- 0.69566 0.69739 0.72374 0.72397 0.75259 Alpha virt. eigenvalues -- 0.75770 0.76785 0.77396 0.78251 0.78409 Alpha virt. eigenvalues -- 0.79813 0.80583 0.82603 0.83467 0.83558 Alpha virt. eigenvalues -- 0.85704 0.86626 0.89759 0.92226 0.95411 Alpha virt. eigenvalues -- 0.97667 0.98958 1.00236 1.02832 1.03989 Alpha virt. eigenvalues -- 1.04368 1.05539 1.06154 1.07316 1.10132 Alpha virt. eigenvalues -- 1.10586 1.11625 1.12051 1.13651 1.15452 Alpha virt. eigenvalues -- 1.15757 1.16150 1.17702 1.20667 1.22254 Alpha virt. eigenvalues -- 1.22531 1.24043 1.27015 1.27022 1.27759 Alpha virt. eigenvalues -- 1.30052 1.31527 1.32328 1.33660 1.36965 Alpha virt. eigenvalues -- 1.38304 1.42865 1.46078 1.48195 1.49909 Alpha virt. eigenvalues -- 1.50101 1.52875 1.54014 1.56027 1.58049 Alpha virt. eigenvalues -- 1.60157 1.60500 1.62399 1.63170 1.64563 Alpha virt. eigenvalues -- 1.68622 1.69687 1.70927 1.74213 1.75326 Alpha virt. eigenvalues -- 1.77074 1.80709 1.83194 1.87020 1.88842 Alpha virt. eigenvalues -- 1.89699 1.92445 1.95798 2.03511 2.06656 Alpha virt. eigenvalues -- 2.07032 2.12144 2.14675 2.22829 2.25541 Alpha virt. eigenvalues -- 2.25592 2.33886 2.40633 2.47172 2.51589 Alpha virt. eigenvalues -- 2.56615 2.58903 2.59346 2.61325 2.62705 Alpha virt. eigenvalues -- 2.64187 2.65178 2.69340 2.72313 2.73125 Alpha virt. eigenvalues -- 2.73485 2.76096 2.79766 2.80832 2.81362 Alpha virt. eigenvalues -- 2.84490 2.88019 2.89232 2.91690 3.02216 Alpha virt. eigenvalues -- 3.04673 3.07905 3.08644 3.09039 3.12429 Alpha virt. eigenvalues -- 3.16155 3.21850 3.23922 3.24141 3.25376 Alpha virt. eigenvalues -- 3.28514 3.31427 3.31634 3.34953 3.37889 Alpha virt. eigenvalues -- 3.39122 3.42415 3.42701 3.45307 3.49924 Alpha virt. eigenvalues -- 3.53607 3.53915 3.55296 3.56524 3.56764 Alpha virt. eigenvalues -- 3.58498 3.58869 3.63056 3.64857 3.65506 Alpha virt. eigenvalues -- 3.71561 3.73983 3.74252 3.76196 3.79149 Alpha virt. eigenvalues -- 3.83162 3.85117 3.89040 3.91028 3.93242 Alpha virt. eigenvalues -- 3.96202 4.01220 4.03041 4.09493 4.21128 Alpha virt. eigenvalues -- 4.33115 4.42524 4.54348 4.58585 4.63142 Alpha virt. eigenvalues -- 4.77028 4.79104 4.81801 4.83256 4.98973 Alpha virt. eigenvalues -- 5.00550 5.02924 5.03314 5.05423 5.11757 Alpha virt. eigenvalues -- 5.25489 5.27762 5.47349 5.51027 5.97969 Alpha virt. eigenvalues -- 6.02379 6.32462 6.70635 6.72272 6.77288 Alpha virt. eigenvalues -- 6.81425 6.84314 6.85489 6.90308 6.93945 Alpha virt. eigenvalues -- 6.98942 7.03577 7.15492 7.20509 7.22418 Alpha virt. eigenvalues -- 7.27726 7.28498 23.64131 23.92394 23.97776 Alpha virt. eigenvalues -- 24.04667 24.08688 24.14173 24.20051 35.55526 Alpha virt. eigenvalues -- 49.92920 49.98077 50.04532 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.689192 -0.525012 0.278445 -1.806585 0.096618 -4.090015 2 C -0.525012 6.801335 0.155539 0.739025 -1.635355 0.354614 3 C 0.278445 0.155539 6.745981 -1.459263 0.058384 -0.226189 4 C -1.806585 0.739025 -1.459263 9.812182 -1.090239 0.888489 5 C 0.096618 -1.635355 0.058384 -1.090239 12.525568 -5.534644 6 C -4.090015 0.354614 -0.226189 0.888489 -5.534644 17.181728 7 N -0.273177 0.007180 -0.030067 0.045454 -0.150316 0.465984 8 O 0.202242 -0.022747 -0.000419 0.092405 0.116364 -0.513619 9 O 0.279276 0.154143 0.018503 -0.075197 0.070388 -0.528322 10 C 0.700490 -0.052437 0.005584 -0.754048 0.207588 -1.130223 11 O 0.028586 -0.012241 0.124610 -0.117190 -0.086512 -0.071397 12 H 0.012351 0.001534 -0.001406 -0.035891 -0.138832 0.114647 13 H 0.001388 0.020429 -0.068672 0.388638 -0.013251 0.019809 14 H 0.033303 -0.085982 0.449302 -0.089613 0.049366 -0.018906 15 H -0.051128 0.425363 -0.070079 0.008658 0.015407 0.012731 16 H 0.580903 -0.080279 0.033597 -0.023148 0.019676 -0.178563 7 8 9 10 11 12 1 C -0.273177 0.202242 0.279276 0.700490 0.028586 0.012351 2 C 0.007180 -0.022747 0.154143 -0.052437 -0.012241 0.001534 3 C -0.030067 -0.000419 0.018503 0.005584 0.124610 -0.001406 4 C 0.045454 0.092405 -0.075197 -0.754048 -0.117190 -0.035891 5 C -0.150316 0.116364 0.070388 0.207588 -0.086512 -0.138832 6 C 0.465984 -0.513619 -0.528322 -1.130223 -0.071397 0.114647 7 N 6.536153 0.236725 0.381246 -0.217395 -0.002261 -0.004528 8 O 0.236725 7.960969 -0.050330 0.158955 0.004868 -0.001923 9 O 0.381246 -0.050330 7.833300 0.041386 -0.000161 -0.000635 10 C -0.217395 0.158955 0.041386 5.954744 0.414291 0.425466 11 O -0.002261 0.004868 -0.000161 0.414291 8.170050 -0.059554 12 H -0.004528 -0.001923 -0.000635 0.425466 -0.059554 0.536072 13 H -0.000148 0.000094 0.000066 -0.008923 0.009439 0.000558 14 H 0.000409 -0.000012 -0.000006 0.003872 0.000079 0.000026 15 H -0.000390 0.000042 0.000134 0.001406 0.000011 -0.000001 16 H -0.007765 0.000411 0.004185 0.001813 0.000004 0.000021 13 14 15 16 1 C 0.001388 0.033303 -0.051128 0.580903 2 C 0.020429 -0.085982 0.425363 -0.080279 3 C -0.068672 0.449302 -0.070079 0.033597 4 C 0.388638 -0.089613 0.008658 -0.023148 5 C -0.013251 0.049366 0.015407 0.019676 6 C 0.019809 -0.018906 0.012731 -0.178563 7 N -0.000148 0.000409 -0.000390 -0.007765 8 O 0.000094 -0.000012 0.000042 0.000411 9 O 0.000066 -0.000006 0.000134 0.004185 10 C -0.008923 0.003872 0.001406 0.001813 11 O 0.009439 0.000079 0.000011 0.000004 12 H 0.000558 0.000026 -0.000001 0.000021 13 H 0.516036 -0.004579 -0.000312 0.000066 14 H -0.004579 0.562675 -0.004815 -0.000306 15 H -0.000312 -0.004815 0.562728 -0.004617 16 H 0.000066 -0.000306 -0.004617 0.505367 Mulliken charges: 1 1 C -0.156878 2 C -0.245108 3 C -0.013850 4 C -0.523675 5 C 1.489791 6 C -0.746125 7 N 0.012895 8 O -0.184026 9 O -0.127977 10 C 0.247432 11 O -0.402623 12 H 0.152096 13 H 0.139363 14 H 0.105188 15 H 0.104864 16 H 0.148636 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008242 2 C -0.140244 3 C 0.091337 4 C -0.384312 5 C 1.489791 6 C -0.746125 7 N 0.012895 8 O -0.184026 9 O -0.127977 10 C 0.399528 11 O -0.402623 APT charges: 1 1 C -0.090269 2 C -0.019887 3 C 0.032493 4 C -0.095249 5 C -0.187212 6 C -0.032297 7 N 1.194789 8 O -0.642140 9 O -0.654228 10 C 0.823424 11 O -0.670287 12 H 0.040700 13 H 0.091507 14 H 0.049843 15 H 0.050540 16 H 0.108273 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.018004 2 C 0.030653 3 C 0.082336 4 C -0.003742 5 C -0.187212 6 C -0.032297 7 N 1.194789 8 O -0.642140 9 O -0.654228 10 C 0.864124 11 O -0.670287 Electronic spatial extent (au): = 1622.5609 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.5416 Y= 0.5788 Z= 0.0000 Tot= 4.5783 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.1532 YY= -74.1952 ZZ= -62.7173 XY= 2.1450 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2020 YY= -8.8399 ZZ= 2.6379 XY= 2.1450 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 22.2731 YYY= 26.7907 ZZZ= -0.0000 XYY= 24.8789 XXY= -7.0357 XXZ= -0.0000 XZZ= -12.2355 YZZ= 1.9628 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -931.6957 YYYY= -1168.7632 ZZZZ= -64.3590 XXXY= 50.9876 XXXZ= -0.0000 YYYX= 12.3433 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -337.6080 XXZZ= -184.7143 YYZZ= -178.1979 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 8.2518 N-N= 5.707121510721D+02 E-N=-2.427844403048D+03 KE= 5.482283757147D+02 Symmetry A' KE= 5.291919632538D+02 Symmetry A" KE= 1.903641246095D+01 Exact polarizability: 127.104 2.775 125.702 0.000 0.000 52.441 Approx polarizability: 208.985 15.728 225.642 0.000 0.000 83.510 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 --- -104.2747 -13.5191 -3.2374 -1.9761 -0.0006 -0.0002 Low frequencies --- 0.0005 1.4415 112.3984 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 11.1115578 9.9933349 953.3138777 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 -- -104.2736 -13.4479 112.3974 Red. masses -- 3.2147 8.0236 4.3388 Frc consts -- 0.0206 0.0009 0.0323 IR Inten -- 10.9960 6.1870 0.6550 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.02 0.00 0.00 -0.02 -0.00 0.00 0.28 2 6 -0.00 0.00 -0.04 0.00 -0.00 -0.04 -0.00 0.00 0.17 3 6 0.00 0.00 -0.03 -0.00 -0.00 -0.05 0.00 0.00 -0.19 4 6 0.00 -0.00 0.02 -0.00 0.00 -0.06 0.00 -0.00 -0.27 5 6 0.00 -0.00 0.06 -0.00 0.00 -0.08 0.00 -0.00 -0.07 6 6 -0.00 -0.00 0.03 0.00 0.00 -0.06 0.00 -0.00 0.10 7 7 -0.00 -0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.03 8 8 -0.00 0.00 -0.22 0.00 -0.00 -0.37 0.00 -0.00 -0.06 9 8 0.00 -0.00 0.12 -0.00 0.00 0.40 0.00 -0.00 -0.15 10 6 0.00 -0.00 0.28 -0.00 0.00 -0.15 -0.00 0.00 0.11 11 8 -0.00 -0.00 -0.15 -0.00 0.00 0.37 -0.00 0.00 0.13 12 1 0.00 0.00 0.90 -0.00 0.00 -0.72 0.00 0.00 0.28 13 1 0.00 -0.00 0.05 -0.00 0.00 -0.06 0.00 -0.00 -0.44 14 1 0.00 0.00 -0.06 -0.00 -0.00 -0.06 0.00 0.00 -0.36 15 1 -0.00 0.00 -0.08 0.00 -0.00 -0.03 -0.00 0.00 0.31 16 1 -0.00 -0.00 -0.06 0.00 0.00 0.03 -0.00 0.00 0.46 4 5 6 A" A' A' Frequencies -- 220.9952 247.5396 286.0295 Red. masses -- 4.2427 10.7441 6.6415 Frc consts -- 0.1221 0.3879 0.3201 IR Inten -- 0.3797 5.5688 3.2485 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.14 -0.12 -0.08 0.00 0.14 0.02 0.00 2 6 0.00 -0.00 -0.18 -0.11 -0.05 0.00 0.05 -0.18 0.00 3 6 -0.00 -0.00 -0.17 -0.09 -0.04 -0.00 -0.13 -0.19 -0.00 4 6 -0.00 0.00 0.16 -0.09 -0.02 -0.00 -0.22 -0.00 -0.00 5 6 -0.00 0.00 0.26 -0.11 -0.05 -0.00 -0.12 0.17 -0.00 6 6 -0.00 0.00 0.27 -0.14 -0.04 -0.00 0.04 0.16 -0.00 7 7 -0.00 0.00 0.04 -0.04 0.18 -0.00 0.01 0.06 -0.00 8 8 0.00 0.00 -0.11 -0.15 0.38 0.00 0.14 -0.18 0.00 9 8 -0.00 0.00 -0.09 0.21 0.17 -0.00 -0.23 0.08 -0.00 10 6 0.00 -0.00 -0.11 0.10 -0.28 0.00 -0.02 0.04 0.00 11 8 0.00 -0.00 -0.05 0.43 -0.24 0.00 0.29 0.09 0.00 12 1 -0.00 -0.00 -0.52 -0.01 -0.49 0.00 -0.11 -0.20 0.00 13 1 -0.00 0.00 0.15 -0.09 -0.02 -0.00 -0.39 -0.00 -0.00 14 1 -0.00 -0.00 -0.43 -0.09 -0.05 0.00 -0.20 -0.33 -0.00 15 1 0.00 -0.00 -0.46 -0.13 -0.03 0.00 0.15 -0.32 0.00 16 1 0.00 -0.00 0.15 -0.10 -0.08 0.00 0.29 0.04 0.00 7 8 9 A' A' A" Frequencies -- 367.7200 420.1011 438.3961 Red. masses -- 9.3480 12.4236 3.3306 Frc consts -- 0.7447 1.2918 0.3771 IR Inten -- 2.0729 3.7558 0.9723 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.13 -0.00 -0.14 0.04 -0.00 0.00 0.00 -0.21 2 6 -0.05 0.21 -0.00 -0.21 0.04 -0.00 -0.00 -0.00 0.06 3 6 -0.19 0.21 0.00 -0.22 0.02 0.00 0.00 -0.00 0.13 4 6 -0.17 0.14 0.00 -0.14 -0.02 -0.00 0.00 -0.00 -0.23 5 6 -0.21 -0.01 -0.00 -0.07 0.08 0.00 0.00 -0.00 0.14 6 6 0.03 0.03 0.00 -0.06 -0.07 0.00 0.00 0.00 0.23 7 7 0.25 0.01 0.00 0.07 -0.29 0.00 -0.00 0.00 0.10 8 8 0.37 -0.17 -0.00 -0.06 -0.07 -0.00 0.00 0.00 -0.06 9 8 0.17 0.03 0.00 0.44 -0.33 -0.00 -0.00 0.00 -0.04 10 6 -0.20 -0.24 -0.00 -0.03 0.29 -0.00 0.00 -0.00 -0.00 11 8 -0.09 -0.23 -0.00 0.27 0.35 0.00 -0.00 -0.00 -0.00 12 1 -0.24 -0.34 0.00 -0.09 0.13 -0.00 0.00 -0.00 -0.17 13 1 -0.03 0.14 0.00 -0.17 -0.01 -0.00 0.00 -0.00 -0.60 14 1 -0.21 0.17 0.00 -0.20 0.06 0.00 0.00 0.00 0.23 15 1 -0.03 0.16 -0.00 -0.19 0.01 -0.00 -0.00 -0.00 0.04 16 1 -0.19 0.12 0.00 -0.17 0.03 -0.00 0.00 0.00 -0.59 10 11 12 A" A' A' Frequencies -- 485.5338 555.1227 650.1507 Red. masses -- 3.8307 7.1902 6.4587 Frc consts -- 0.5321 1.3055 1.6085 IR Inten -- 2.1639 1.7270 6.2497 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.13 0.27 0.03 0.00 0.09 0.42 0.00 2 6 0.00 0.00 0.24 0.34 0.06 -0.00 -0.13 -0.01 -0.00 3 6 0.00 0.00 -0.20 0.06 0.05 0.00 -0.22 -0.06 0.00 4 6 -0.00 0.00 0.04 -0.10 0.25 -0.00 -0.04 -0.23 -0.00 5 6 -0.00 0.00 0.30 -0.14 0.12 -0.00 0.17 0.06 0.00 6 6 0.00 -0.00 -0.18 0.08 0.08 0.00 0.17 0.17 -0.00 7 7 0.00 -0.00 -0.10 -0.11 -0.14 0.00 -0.02 -0.05 -0.00 8 8 -0.00 0.00 0.03 -0.26 0.05 -0.00 -0.09 0.05 0.00 9 8 0.00 -0.00 0.05 0.08 -0.18 -0.00 0.03 -0.07 0.00 10 6 -0.00 -0.00 0.02 -0.16 -0.11 0.00 0.17 -0.07 0.00 11 8 -0.00 -0.00 -0.03 -0.01 -0.09 0.00 -0.09 -0.14 -0.00 12 1 -0.00 -0.00 -0.33 -0.21 -0.22 0.00 0.22 0.04 -0.00 13 1 -0.00 0.00 -0.07 -0.09 0.25 0.00 -0.12 -0.24 -0.00 14 1 -0.00 -0.00 -0.53 -0.09 -0.24 0.00 -0.13 0.11 0.00 15 1 0.00 0.00 0.56 0.39 -0.01 -0.00 0.09 -0.34 -0.00 16 1 -0.00 -0.00 -0.21 0.32 0.04 -0.00 0.23 0.43 0.00 13 14 15 A" A' A" Frequencies -- 687.3510 708.8703 747.8969 Red. masses -- 4.2698 7.1547 2.0079 Frc consts -- 1.1885 2.1182 0.6617 IR Inten -- 2.8516 16.6522 54.4404 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.18 -0.11 -0.05 0.00 0.00 -0.00 -0.03 2 6 0.00 0.00 -0.18 -0.13 -0.18 -0.00 0.00 0.00 -0.08 3 6 0.00 0.00 0.20 0.17 -0.12 0.00 0.00 0.00 -0.03 4 6 0.00 0.00 -0.18 -0.02 0.26 -0.00 0.00 0.00 -0.04 5 6 -0.00 -0.00 0.27 0.04 0.25 0.00 -0.00 -0.00 0.08 6 6 -0.00 -0.00 -0.19 -0.24 0.22 -0.00 -0.00 -0.00 -0.11 7 7 -0.00 -0.00 -0.19 -0.07 0.02 -0.00 -0.00 -0.00 0.21 8 8 -0.00 0.00 0.05 0.01 -0.17 0.00 -0.00 -0.00 -0.06 9 8 -0.00 0.00 0.06 0.19 0.00 0.00 0.00 0.00 -0.06 10 6 -0.00 0.00 0.04 0.26 -0.03 0.00 -0.00 0.00 0.02 11 8 0.00 0.00 -0.02 -0.14 -0.12 -0.00 0.00 0.00 -0.01 12 1 -0.00 -0.00 -0.22 0.32 0.07 -0.00 -0.00 -0.00 -0.14 13 1 0.00 0.00 -0.56 -0.37 0.25 -0.00 0.00 0.00 0.21 14 1 0.00 -0.00 0.26 0.14 -0.18 0.00 -0.00 -0.00 0.49 15 1 0.00 0.00 -0.40 -0.24 -0.01 -0.00 0.00 -0.00 0.55 16 1 -0.00 -0.00 0.36 0.25 -0.03 0.00 0.00 -0.00 0.56 16 17 18 A" A' A' Frequencies -- 811.0125 822.8145 873.5472 Red. masses -- 2.1255 4.9468 10.4778 Frc consts -- 0.8237 1.9732 4.7108 IR Inten -- 14.1247 50.3881 34.1826 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.02 -0.18 0.00 -0.09 0.06 0.00 2 6 0.00 0.00 0.06 0.13 0.06 -0.00 -0.23 -0.14 0.00 3 6 0.00 0.00 0.09 -0.24 0.09 0.00 0.20 -0.11 0.00 4 6 0.00 -0.00 0.04 -0.18 0.11 -0.00 0.02 0.20 -0.00 5 6 -0.00 -0.00 -0.00 -0.00 -0.03 -0.00 -0.01 0.13 0.00 6 6 -0.00 -0.00 -0.17 0.02 -0.11 -0.00 0.04 0.04 -0.00 7 7 -0.00 0.00 0.21 0.07 -0.04 0.00 0.34 -0.21 0.00 8 8 -0.00 -0.00 -0.05 0.03 0.09 -0.00 0.13 0.40 -0.00 9 8 0.00 0.00 -0.06 -0.09 -0.05 -0.00 -0.29 -0.29 -0.00 10 6 -0.00 0.00 -0.00 0.37 0.06 0.00 -0.08 -0.05 0.00 11 8 0.00 0.00 0.00 -0.08 -0.03 -0.00 0.00 -0.04 0.00 12 1 -0.00 -0.00 0.05 0.48 0.30 -0.00 -0.10 -0.04 -0.00 13 1 0.00 -0.00 -0.41 -0.14 0.12 0.00 -0.25 0.19 0.00 14 1 0.00 -0.00 -0.64 -0.39 -0.18 -0.00 0.24 -0.02 0.00 15 1 0.00 -0.00 -0.56 0.17 -0.02 -0.00 -0.34 0.03 -0.00 16 1 0.00 0.00 -0.15 -0.22 -0.20 0.00 0.01 0.06 0.00 19 20 21 A" A" A" Frequencies -- 911.0912 997.0013 1016.0597 Red. masses -- 1.3455 1.3786 1.3724 Frc consts -- 0.6580 0.8074 0.8348 IR Inten -- 0.0018 1.1487 0.0161 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.10 -0.00 0.00 -0.11 0.00 -0.00 -0.04 2 6 0.00 -0.00 -0.05 -0.00 -0.00 0.09 -0.00 -0.00 0.09 3 6 0.00 -0.00 0.06 0.00 0.00 0.04 0.00 -0.00 -0.12 4 6 -0.00 0.00 0.09 0.00 -0.00 -0.08 -0.00 0.00 0.07 5 6 -0.00 0.00 -0.02 0.00 -0.00 -0.01 -0.00 -0.00 0.03 6 6 -0.00 -0.00 0.05 0.00 -0.00 0.03 0.00 -0.00 -0.01 7 7 0.00 -0.00 -0.03 -0.00 0.00 -0.02 -0.00 -0.00 -0.00 8 8 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 8 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 10 6 0.00 0.00 -0.03 -0.00 -0.00 0.06 0.00 0.00 -0.07 11 8 0.00 -0.00 0.01 0.00 0.00 -0.02 -0.00 0.00 0.02 12 1 0.00 0.00 0.17 -0.00 0.00 -0.26 0.00 0.00 0.28 13 1 -0.00 0.00 -0.57 0.00 -0.00 0.46 0.00 0.00 -0.41 14 1 -0.00 -0.00 -0.38 0.00 0.00 -0.20 -0.00 -0.00 0.64 15 1 -0.00 0.00 0.35 -0.00 0.00 -0.51 -0.00 -0.00 -0.51 16 1 -0.00 -0.00 0.60 -0.00 0.00 0.63 0.00 -0.00 0.24 22 23 24 A" A' A' Frequencies -- 1037.9301 1066.6171 1088.4262 Red. masses -- 1.7472 2.7205 3.5591 Frc consts -- 1.1090 1.8235 2.4842 IR Inten -- 2.0706 0.0506 8.2348 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 -0.08 0.06 -0.00 -0.07 0.19 0.00 2 6 0.00 0.00 -0.00 0.16 0.18 0.00 -0.05 -0.04 -0.00 3 6 -0.00 0.00 0.04 0.12 -0.12 -0.00 0.10 -0.13 0.00 4 6 -0.00 -0.00 -0.09 -0.08 -0.17 0.00 -0.05 0.19 -0.00 5 6 0.00 0.00 0.11 -0.03 0.04 -0.00 -0.05 -0.11 0.00 6 6 -0.00 0.00 -0.01 -0.11 0.04 0.00 0.22 -0.20 -0.00 7 7 0.00 0.00 0.00 0.02 -0.02 0.00 -0.05 0.03 0.00 8 8 0.00 -0.00 -0.00 0.03 0.02 -0.00 -0.03 -0.05 0.00 9 8 0.00 -0.00 -0.00 -0.00 -0.02 0.00 0.02 0.07 -0.00 10 6 0.00 -0.00 -0.21 0.04 0.01 0.00 0.03 0.01 -0.00 11 8 -0.00 -0.00 0.05 -0.00 -0.01 -0.00 0.00 0.02 0.00 12 1 -0.00 0.00 0.82 0.03 -0.02 -0.00 0.07 0.09 0.00 13 1 -0.00 -0.00 0.46 -0.55 -0.20 -0.00 -0.18 0.19 0.00 14 1 0.00 0.00 -0.22 0.06 -0.28 0.00 -0.07 -0.47 -0.00 15 1 0.00 0.00 0.01 0.03 0.41 -0.00 0.02 -0.13 0.00 16 1 -0.00 -0.00 0.05 -0.49 0.04 0.00 -0.65 0.16 -0.00 25 26 27 A' A' A' Frequencies -- 1145.0866 1189.4222 1197.9364 Red. masses -- 2.3206 1.2110 1.8108 Frc consts -- 1.7927 1.0094 1.5311 IR Inten -- 35.0897 9.1627 52.0451 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.14 0.00 0.06 0.00 -0.00 0.05 0.04 -0.00 2 6 -0.07 0.03 -0.00 -0.06 0.06 -0.00 -0.01 -0.02 -0.00 3 6 -0.00 0.04 0.00 0.01 -0.04 0.00 0.10 0.05 0.00 4 6 -0.06 -0.03 0.00 -0.01 -0.01 -0.00 -0.08 -0.03 -0.00 5 6 0.11 0.14 -0.00 -0.05 -0.04 0.00 -0.17 -0.11 -0.00 6 6 0.21 -0.04 -0.00 0.03 -0.02 0.00 -0.00 -0.03 0.00 7 7 -0.02 0.02 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 8 8 -0.04 -0.02 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 9 8 0.01 0.02 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 10 6 -0.04 -0.02 -0.00 0.03 0.01 -0.00 0.08 0.03 0.00 11 8 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 12 1 -0.08 -0.12 0.00 0.05 0.05 0.00 0.13 0.12 -0.00 13 1 -0.67 -0.05 -0.00 0.13 -0.00 0.00 -0.36 -0.04 0.00 14 1 0.16 0.36 0.00 -0.14 -0.32 -0.00 0.43 0.68 -0.00 15 1 -0.29 0.34 0.00 -0.42 0.61 0.00 0.04 -0.10 0.00 16 1 -0.18 -0.17 -0.00 0.53 0.03 -0.00 0.32 0.06 -0.00 28 29 30 A' A' A' Frequencies -- 1285.9323 1338.3296 1359.7103 Red. masses -- 1.8051 4.6247 8.7441 Frc consts -- 1.7587 4.8805 9.5249 IR Inten -- 21.8931 27.0285 199.1367 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.00 -0.17 -0.03 0.00 0.12 -0.01 -0.00 2 6 -0.03 -0.01 -0.00 0.11 -0.19 -0.00 -0.05 0.04 0.00 3 6 0.01 -0.05 0.00 0.09 0.15 0.00 -0.03 -0.08 -0.00 4 6 0.02 -0.06 0.00 -0.23 -0.03 0.00 0.06 0.00 -0.00 5 6 -0.18 0.11 -0.00 0.09 -0.20 -0.00 -0.04 0.07 0.00 6 6 0.08 0.05 0.00 0.13 0.29 -0.00 -0.11 0.00 0.00 7 7 -0.02 0.01 0.00 0.06 -0.01 0.00 0.44 -0.29 -0.00 8 8 0.00 0.00 -0.00 -0.07 -0.02 -0.00 -0.31 -0.12 0.00 9 8 0.00 -0.03 -0.00 0.01 -0.01 -0.00 -0.03 0.36 0.00 10 6 0.08 0.02 0.00 -0.05 -0.01 0.00 -0.03 -0.02 0.00 11 8 -0.02 -0.01 0.00 0.03 -0.00 0.00 0.02 -0.03 -0.00 12 1 -0.00 -0.18 -0.00 0.14 0.43 -0.00 0.18 0.49 -0.00 13 1 0.71 -0.04 -0.00 0.43 -0.01 -0.00 0.12 0.01 0.00 14 1 0.14 0.19 0.00 -0.03 -0.08 0.00 0.08 0.14 -0.00 15 1 -0.11 0.12 -0.00 -0.27 0.38 0.00 -0.01 -0.01 -0.00 16 1 -0.55 -0.08 0.00 -0.23 -0.03 -0.00 -0.35 -0.04 0.00 31 32 33 A' A' A' Frequencies -- 1411.4605 1474.9110 1502.3636 Red. masses -- 1.3591 2.1229 2.4021 Frc consts -- 1.5952 2.7209 3.1944 IR Inten -- 76.5356 27.8208 2.9980 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.00 0.10 0.08 0.00 -0.17 0.02 0.00 2 6 -0.02 0.03 -0.00 0.08 -0.09 -0.00 0.08 0.05 -0.00 3 6 -0.03 -0.05 0.00 -0.11 -0.10 -0.00 0.02 -0.10 0.00 4 6 0.03 0.01 0.00 -0.03 0.09 0.00 -0.16 -0.00 0.00 5 6 -0.01 0.03 -0.00 0.11 -0.07 0.00 0.07 0.15 -0.00 6 6 -0.01 -0.00 0.00 -0.11 -0.03 0.00 0.03 -0.15 0.00 7 7 -0.03 0.06 0.00 -0.04 -0.03 -0.00 -0.01 -0.02 0.00 8 8 0.02 -0.00 -0.00 0.04 0.02 0.00 0.01 0.00 -0.00 9 8 0.00 -0.05 -0.00 0.00 0.01 -0.00 -0.00 0.03 -0.00 10 6 -0.08 -0.02 0.00 -0.01 -0.02 -0.00 -0.02 -0.03 0.00 11 8 0.04 -0.05 0.00 -0.01 0.03 0.00 0.00 -0.01 0.00 12 1 0.31 0.92 0.00 -0.09 -0.19 -0.00 0.05 0.14 -0.00 13 1 -0.02 0.01 -0.00 0.06 0.11 -0.00 0.61 0.03 -0.00 14 1 0.04 0.09 0.00 0.22 0.53 0.00 0.25 0.32 0.00 15 1 -0.02 0.03 0.00 -0.33 0.54 0.00 0.16 -0.03 -0.00 16 1 -0.15 -0.02 -0.00 -0.33 0.07 -0.00 0.53 0.07 0.00 34 35 36 A' A' A' Frequencies -- 1575.7888 1608.6746 1638.1647 Red. masses -- 8.6611 5.5330 6.3344 Frc consts -- 12.6713 8.4362 10.0154 IR Inten -- 215.4403 51.2286 0.8616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.00 0.18 -0.14 -0.00 0.28 0.10 0.00 2 6 0.00 0.14 -0.00 -0.23 0.31 0.00 -0.12 -0.11 -0.00 3 6 -0.08 -0.22 0.00 0.11 -0.17 -0.00 0.21 0.25 0.00 4 6 0.01 0.10 0.00 -0.23 0.07 -0.00 -0.27 -0.12 0.00 5 6 0.06 -0.11 -0.00 0.15 -0.18 0.00 0.12 0.14 -0.00 6 6 -0.01 0.05 0.00 -0.01 0.17 0.00 -0.20 -0.24 -0.00 7 7 0.33 0.48 0.00 -0.10 -0.10 -0.00 0.07 0.15 0.00 8 8 -0.23 -0.14 -0.00 0.06 0.04 0.00 -0.03 -0.03 -0.00 9 8 -0.03 -0.26 -0.00 0.01 0.03 0.00 -0.01 -0.07 -0.00 10 6 0.03 -0.02 -0.00 -0.00 -0.05 0.00 0.00 -0.07 -0.00 11 8 -0.02 0.05 0.00 -0.00 0.06 0.00 -0.01 0.04 0.00 12 1 -0.14 -0.44 0.00 -0.02 -0.09 -0.00 0.03 0.02 0.00 13 1 0.08 0.11 -0.00 0.34 0.09 0.00 0.36 -0.11 -0.00 14 1 0.22 0.33 0.00 0.22 -0.01 -0.00 -0.13 -0.42 0.00 15 1 0.13 -0.03 -0.00 0.31 -0.52 0.00 -0.18 -0.06 0.00 16 1 0.07 -0.01 -0.00 -0.13 -0.18 0.00 -0.39 0.07 -0.00 37 38 39 A' A' A' Frequencies -- 1748.2282 3092.2562 3177.3032 Red. masses -- 9.8485 1.0892 1.0877 Frc consts -- 17.7345 6.1364 6.4698 IR Inten -- 210.1505 18.8164 2.6765 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 2 6 -0.03 0.02 0.00 0.00 -0.00 0.00 0.04 0.02 0.00 3 6 0.03 -0.01 -0.00 0.00 0.00 0.00 -0.06 0.03 -0.00 4 6 -0.08 0.03 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.00 5 6 0.10 -0.05 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 6 6 -0.05 -0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 7 7 0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 8 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 8 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 10 6 -0.10 0.67 -0.00 -0.08 0.03 -0.00 -0.00 -0.00 -0.00 11 8 0.07 -0.47 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 12 1 -0.47 -0.19 0.00 0.92 -0.38 0.00 0.00 -0.00 -0.00 13 1 0.13 0.05 0.00 0.00 -0.01 0.00 -0.01 0.24 -0.00 14 1 0.05 0.03 0.00 -0.00 0.00 -0.00 0.70 -0.36 0.00 15 1 0.00 -0.03 -0.00 0.00 0.00 -0.00 -0.47 -0.30 -0.00 16 1 -0.04 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.07 0.00 40 41 42 A' A' A' Frequencies -- 3191.6831 3200.8514 3227.8009 Red. masses -- 1.0924 1.0935 1.0920 Frc consts -- 6.5568 6.6008 6.7035 IR Inten -- 3.7204 5.8051 4.3180 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.01 -0.09 -0.00 2 6 -0.06 -0.04 -0.00 0.01 0.01 -0.00 -0.01 -0.01 0.00 3 6 -0.03 0.02 0.00 0.03 -0.02 -0.00 -0.00 0.00 -0.00 4 6 0.00 -0.03 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 7 7 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 9 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 12 1 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 13 1 -0.02 0.38 -0.00 -0.03 0.89 -0.00 0.00 -0.03 -0.00 14 1 0.40 -0.22 -0.00 -0.36 0.19 -0.00 0.02 -0.01 0.00 15 1 0.66 0.44 0.00 -0.15 -0.10 0.00 0.13 0.08 -0.00 16 1 0.01 -0.12 -0.00 -0.00 0.06 0.00 -0.06 0.98 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 7 and mass 14.00307 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 151.02694 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1256.031336 1528.668786 2784.700122 X -0.489430 0.872042 0.000000 Y 0.872042 0.489430 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) 0.06896 0.05666 0.03110 Rotational constants (GHZ): 1.43686 1.18060 0.64809 2 imaginary frequencies ignored. Zero-point vibrational energy 292597.7 (Joules/Mol) 69.93252 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 161.71 317.96 356.15 411.53 529.07 (Kelvin) 604.43 630.75 698.57 798.70 935.42 988.94 1019.91 1076.06 1166.87 1183.85 1256.84 1310.86 1434.46 1461.88 1493.35 1534.62 1566.00 1647.52 1711.31 1723.56 1850.17 1925.56 1956.32 2030.78 2122.07 2161.57 2267.21 2314.52 2356.95 2515.31 4449.07 4571.43 4592.12 4605.31 4644.09 Zero-point correction= 0.111445 (Hartree/Particle) Thermal correction to Energy= 0.118760 Thermal correction to Enthalpy= 0.119704 Thermal correction to Gibbs Free Energy= 0.078810 Sum of electronic and zero-point Energies= -550.122608 Sum of electronic and thermal Energies= -550.115293 Sum of electronic and thermal Enthalpies= -550.114349 Sum of electronic and thermal Free Energies= -550.155242 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 74.523 28.731 86.068 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.947 Rotational 0.889 2.981 30.059 Vibrational 72.745 22.769 15.062 Vibration 1 0.607 1.939 3.227 Vibration 2 0.648 1.809 1.951 Vibration 3 0.661 1.767 1.748 Vibration 4 0.684 1.700 1.497 Vibration 5 0.740 1.539 1.089 Vibration 6 0.783 1.427 0.892 Vibration 7 0.799 1.386 0.832 Vibration 8 0.842 1.282 0.695 Vibration 9 0.911 1.128 0.534 Q Log10(Q) Ln(Q) Total Bot 0.562279D-36 -36.250048 -83.468821 Total V=0 0.102529D+16 15.010846 34.563750 Vib (Bot) 0.931160D-50 -50.030976 -115.200579 Vib (Bot) 1 0.182127D+01 0.260374 0.599534 Vib (Bot) 2 0.894684D+00 -0.048330 -0.111285 Vib (Bot) 3 0.789361D+00 -0.102724 -0.236532 Vib (Bot) 4 0.670018D+00 -0.173914 -0.400451 Vib (Bot) 5 0.495871D+00 -0.304632 -0.701440 Vib (Bot) 6 0.417936D+00 -0.378890 -0.872426 Vib (Bot) 7 0.394829D+00 -0.403591 -0.929303 Vib (Bot) 8 0.342820D+00 -0.464934 -1.070550 Vib (Bot) 9 0.281306D+00 -0.550820 -1.268311 Vib (V=0) 0.169793D+02 1.229919 2.831992 Vib (V=0) 1 0.238866D+01 0.378154 0.870731 Vib (V=0) 2 0.152492D+01 0.183247 0.421941 Vib (V=0) 3 0.143439D+01 0.156668 0.360742 Vib (V=0) 4 0.133602D+01 0.125812 0.289692 Vib (V=0) 5 0.120419D+01 0.080696 0.185810 Vib (V=0) 6 0.115167D+01 0.061327 0.141211 Vib (V=0) 7 0.113709D+01 0.055797 0.128476 Vib (V=0) 8 0.110624D+01 0.043849 0.100966 Vib (V=0) 9 0.107370D+01 0.030884 0.071112 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.729517D+08 7.863036 18.105308 Rotational 0.827736D+06 5.917892 13.626449 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069226 -0.000000000 0.000101601 2 6 -0.000016095 0.000000000 -0.000069767 3 6 0.000065066 0.000000000 -0.000019084 4 6 0.000000148 -0.000000000 0.000068976 5 6 -0.000106141 0.000000000 -0.000073260 6 6 0.000121560 0.000000000 -0.000070494 7 7 -0.000214032 -0.000000000 0.000046931 8 8 0.000142868 0.000000000 -0.000047374 9 8 0.000061183 -0.000000000 0.000042506 10 6 0.000220416 -0.000000000 0.000051571 11 8 -0.000180139 0.000000000 -0.000022993 12 1 -0.000039631 0.000000000 -0.000021233 13 1 0.000005111 -0.000000000 0.000009109 14 1 -0.000006427 -0.000000000 0.000002968 15 1 0.000005811 -0.000000000 0.000008439 16 1 0.000009526 0.000000000 -0.000007897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220416 RMS 0.000069049 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000160357 RMS 0.000038050 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 --- -0.00617 -0.00012 0.00839 0.01699 0.01793 Eigenvalues --- 0.02024 0.02271 0.02428 0.02571 0.02683 Eigenvalues --- 0.02758 0.07801 0.10979 0.11350 0.11451 Eigenvalues --- 0.12309 0.12425 0.13324 0.16441 0.18293 Eigenvalues --- 0.18714 0.19498 0.22527 0.22831 0.23369 Eigenvalues --- 0.26890 0.31475 0.33411 0.35528 0.35902 Eigenvalues --- 0.36212 0.36436 0.38050 0.41105 0.44652 Eigenvalues --- 0.45870 0.47531 0.50910 0.56238 0.72849 Eigenvalues --- 0.78147 0.83895 Eigenvalue 1 is -6.17D-03 should be greater than 0.000000 Eigenvector: D29 D30 D31 D32 D26 1 -0.44802 -0.41570 -0.39685 -0.36454 -0.30347 D25 D24 D28 D27 D23 1 -0.26600 -0.20698 -0.19046 -0.15299 -0.15275 Eigenvalue 2 is -1.23D-04 should be greater than 0.000000 Eigenvector: D26 D28 D25 D27 D31 1 0.44385 0.43620 0.41412 0.40648 -0.27733 D32 D29 D30 D24 D22 1 -0.27143 -0.24020 -0.23430 0.05327 0.04551 Angle between quadratic step and forces= 32.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018968 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.13D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62063 -0.00004 0.00000 -0.00020 -0.00020 2.62043 R2 2.62692 0.00007 0.00000 0.00028 0.00028 2.62720 R3 2.04024 -0.00000 0.00000 -0.00001 -0.00001 2.04023 R4 2.62683 0.00002 0.00000 0.00013 0.00013 2.62697 R5 2.04609 -0.00000 0.00000 0.00000 0.00000 2.04609 R6 2.61911 -0.00005 0.00000 -0.00018 -0.00018 2.61893 R7 2.04674 0.00000 0.00000 0.00001 0.00001 2.04675 R8 2.64305 0.00004 0.00000 0.00019 0.00019 2.64324 R9 2.04508 0.00001 0.00000 0.00000 0.00000 2.04508 R10 2.66160 -0.00006 0.00000 -0.00026 -0.00026 2.66134 R11 2.85485 -0.00000 0.00000 0.00027 0.00027 2.85511 R12 2.81034 -0.00004 0.00000 -0.00025 -0.00025 2.81009 R13 2.31489 0.00014 0.00000 0.00028 0.00028 2.31517 R14 2.31110 -0.00007 0.00000 -0.00017 -0.00017 2.31093 R15 2.28586 -0.00016 0.00000 -0.00024 -0.00024 2.28562 R16 2.06387 0.00002 0.00000 0.00007 0.00007 2.06394 A1 2.09615 -0.00000 0.00000 -0.00002 -0.00002 2.09613 A2 2.11535 0.00001 0.00000 0.00014 0.00014 2.11549 A3 2.07168 -0.00001 0.00000 -0.00012 -0.00012 2.07156 A4 2.08950 0.00001 0.00000 0.00003 0.00003 2.08953 A5 2.08781 0.00001 0.00000 0.00011 0.00011 2.08792 A6 2.10588 -0.00002 0.00000 -0.00014 -0.00014 2.10573 A7 2.09042 0.00000 0.00000 0.00003 0.00003 2.09045 A8 2.10029 -0.00001 0.00000 -0.00011 -0.00011 2.10018 A9 2.09247 0.00000 0.00000 0.00008 0.00008 2.09255 A10 2.13149 -0.00002 0.00000 -0.00009 -0.00009 2.13140 A11 2.11092 0.00000 0.00000 0.00004 0.00004 2.11096 A12 2.04077 0.00001 0.00000 0.00005 0.00005 2.04083 A13 2.03945 0.00003 0.00000 0.00012 0.00012 2.03956 A14 2.01049 -0.00008 0.00000 -0.00034 -0.00034 2.01014 A15 2.23325 0.00005 0.00000 0.00022 0.00022 2.23348 A16 2.11936 -0.00003 0.00000 -0.00007 -0.00007 2.11929 A17 2.01151 0.00002 0.00000 0.00004 0.00004 2.01155 A18 2.15232 0.00001 0.00000 0.00002 0.00002 2.15234 A19 2.07005 -0.00005 0.00000 -0.00022 -0.00022 2.06983 A20 2.05077 0.00000 0.00000 0.00013 0.00013 2.05089 A21 2.16237 0.00004 0.00000 0.00009 0.00009 2.16247 A22 2.11055 -0.00010 0.00000 -0.00034 -0.00034 2.11021 A23 2.05439 0.00001 0.00000 -0.00017 -0.00017 2.05422 A24 2.11824 0.00009 0.00000 0.00051 0.00051 2.11875 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 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000914 0.001800 YES RMS Displacement 0.000190 0.001200 YES Predicted change in Energy=-1.584318D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3868 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3901 -DE/DX = 0.0001 ! ! R3 R(1,16) 1.0796 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3901 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0827 -DE/DX = 0.0 ! ! R6 R(3,4) 1.386 -DE/DX = -0.0001 ! ! R7 R(3,14) 1.0831 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3986 -DE/DX = 0.0 ! ! R9 R(4,13) 1.0822 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4085 -DE/DX = -0.0001 ! ! R11 R(5,10) 1.5107 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4872 -DE/DX = 0.0 ! ! R13 R(7,8) 1.225 -DE/DX = 0.0001 ! ! R14 R(7,9) 1.223 -DE/DX = -0.0001 ! ! R15 R(10,11) 1.2096 -DE/DX = -0.0002 ! ! R16 R(10,12) 1.0922 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1006 -DE/DX = 0.0 ! ! A2 A(2,1,16) 121.2008 -DE/DX = 0.0 ! ! A3 A(6,1,16) 118.6985 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7195 -DE/DX = 0.0 ! ! A5 A(1,2,15) 119.6224 -DE/DX = 0.0 ! ! A6 A(3,2,15) 120.658 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.7723 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.3379 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.8897 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.1254 -DE/DX = 0.0 ! ! A11 A(3,4,13) 120.9469 -DE/DX = 0.0 ! ! A12 A(5,4,13) 116.9277 -DE/DX = 0.0 ! ! A13 A(4,5,6) 116.8516 -DE/DX = 0.0 ! ! A14 A(4,5,10) 115.1923 -DE/DX = -0.0001 ! ! A15 A(6,5,10) 127.956 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4305 -DE/DX = 0.0 ! ! A17 A(1,6,7) 115.2509 -DE/DX = 0.0 ! ! A18 A(5,6,7) 123.3187 -DE/DX = 0.0 ! ! A19 A(6,7,8) 118.6049 -DE/DX = 0.0 ! ! A20 A(6,7,9) 117.5002 -DE/DX = 0.0 ! ! A21 A(8,7,9) 123.8948 -DE/DX = 0.0 ! ! A22 A(5,10,11) 120.9259 -DE/DX = -0.0001 ! ! A23 A(5,10,12) 117.7077 -DE/DX = 0.0 ! ! A24 A(11,10,12) 121.3664 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 180.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) 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(16,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(16,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 180.0 -DE/DX = 0.0 ! ! D11 D(15,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(15,2,3,14) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,13) 180.0 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(14,3,4,13) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D19 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(13,4,5,10) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(10,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(10,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,10,11) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,10,12) 180.0 -DE/DX = 0.0 ! ! D27 D(6,5,10,11) 180.0 -DE/DX = 0.0 ! ! D28 D(6,5,10,12) 0.0 -DE/DX = 0.0 ! ! D29 D(1,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(1,6,7,9) 0.0 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D32 D(5,6,7,9) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.180126D+01 0.457835D+01 0.152717D+02 x -0.101753D+01 -0.258631D+01 -0.862701D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.148632D+01 0.377786D+01 0.126016D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.101749D+03 0.150776D+02 0.167761D+02 aniso 0.741280D+02 0.109846D+02 0.122221D+02 xx 0.128246D+03 0.190041D+02 0.211449D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.524409D+02 0.777094D+01 0.864634D+01 zx -0.218987D+01 -0.324505D+00 -0.361060D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.124560D+03 0.184579D+02 0.205372D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00905891 0.00000001 -0.01192987 6 1.48545539 0.00000001 2.15324461 6 4.10393708 0.00000001 1.94395125 6 5.21920334 0.00000001 -0.42584673 6 3.79240166 0.00000001 -2.65069292 6 1.14452247 0.00000001 -2.38077176 7 -0.62938412 0.00000001 -4.56051447 8 0.24736533 0.00000001 -6.70294940 8 -2.89295950 0.00000002 -4.09426520 6 5.31096065 0.00000001 -5.06815818 8 7.59630835 0.00000000 -5.01990399 1 4.27413873 0.00000001 -6.85268806 1 7.25401187 0.00000000 -0.63054340 1 5.27519815 0.00000001 3.62242729 1 0.58568128 0.00000001 3.99087610 1 -2.02821846 0.00000002 0.09799803 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.180126D+01 0.457835D+01 0.152717D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.180126D+01 0.457835D+01 0.152717D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.101749D+03 0.150776D+02 0.167761D+02 aniso 0.741280D+02 0.109846D+02 0.122221D+02 xx 0.125028D+03 0.185273D+02 0.206144D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.524409D+02 0.777094D+01 0.864634D+01 zx -0.251022D+01 -0.371977D+00 -0.413880D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.127778D+03 0.189347D+02 0.210677D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C7H5N1O3\ESSELMAN\11-Ma y-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C7H5O3N 2-nitrobenzaldehyde Cs\\0,1\C,0.0075218478,0.00 0000007,-0.0025012343\C,0.004956004,-0.000000001,1.3842766432\C,1.2108 939814,-0.0000000047,2.0756379204\C,2.406291195,-0.0000000003,1.374243 3764\C,2.4483506972,0.0000000078,-0.0237649379\C,1.2114525098,0.000000 0114,-0.6974406583\N,1.0884639779,0.0000000199,-2.1795153823\O,2.11174 53238,0.0000000241,-2.8529312164\O,-0.0393149317,0.0000000224,-2.65258 23892\C,3.8340970434,0.0000000117,-0.6254161819\O,4.8175809416,0.00000 00079,0.0788198299\H,3.9148181604,0.000000018,-1.7145803712\H,3.355991 2234,-0.000000003,1.8931327191\H,1.2205793873,-0.000000011,3.158681443 9\H,-0.9372634018,-0.0000000044,1.9177156828\H,-0.9149267088,0.0000000 1,-0.5635098556\\Version=ES64L-G16RevC.01\State=1-A'\HF=-550.2340523\R MSD=4.914e-09\RMSF=6.905e-05\ZeroPoint=0.1114446\Thermal=0.1187596\ETo t=-550.1152927\HTot=-550.1143485\GTot=-550.1552424\Dipole=-1.017534,0. ,1.4863249\DipoleDeriv=-0.161649,0.,-0.052172,0.,-0.0654997,0.,0.24622 3,0.,-0.0436583,0.0491287,0.,-0.0804875,0.,-0.1042803,0.,-0.2266884,0. ,-0.0045108,-0.0061369,0.,-0.1087669,0.,-0.0902167,0.,0.0136647,0.,0.1 938322,-0.0173338,0.,0.1792393,0.,-0.0860483,0.,0.0210666,0.,-0.182364 3,-0.5229078,0.,0.3418941,0.,0.0325363,0.,0.2364061,0.,-0.0712638,0.24 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Other things may change us, but we start and end with family. -- Anthony Brandt Job cpu time: 0 days 0 hours 41 minutes 34.3 seconds. Elapsed time: 0 days 0 hours 2 minutes 37.5 seconds. File lengths (MBytes): RWF= 165 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Mon May 11 17:37:31 2026.