Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/128779/Gau-185148.inp" -scrdir="/scratch/webmo-1704971/128779/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 185149. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 8-Apr-2024 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------------- C10H7O2N N-phenylmaleimide C2 (B3LYP/6-31G(d)) ---------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 C 2 B3 1 A2 3 D1 0 C 4 B4 2 A3 1 D2 0 N 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 7 B11 6 A10 1 D9 0 H 12 B12 7 A11 6 D10 0 H 11 B13 12 A12 7 D11 0 H 10 B14 9 A13 8 D12 0 H 9 B15 8 A14 7 D13 0 H 8 B16 7 A15 6 D14 0 O 5 B17 4 A16 2 D15 0 H 4 B18 2 A17 1 D16 0 O 1 B19 2 A18 3 D17 0 Variables: B1 1.49753 B2 1.0796 B3 1.32837 B4 1.49753 B5 1.40806 B6 1.42678 B7 1.39309 B8 1.38941 B9 1.39082 B10 1.39082 B11 1.39309 B12 1.08106 B13 1.08322 B14 1.08323 B15 1.08322 B16 1.08106 B17 1.20504 B18 1.0796 B19 1.20504 A1 121.47563 A2 108.95014 A3 108.95014 A4 106.2558 A5 125.20602 A6 119.8361 A7 119.59735 A8 120.38462 A9 119.70331 A10 119.8361 A11 119.96684 A12 119.43571 A13 120.14834 A14 119.43571 A15 119.96684 A16 127.32824 A17 129.57421 A18 127.32824 D1 179.96662 D2 -0.1309 D3 -179.85874 D4 179.96277 D5 46.19872 D6 -179.67105 D7 -0.66141 D8 0.33315 D9 -133.80128 D10 -0.41197 D11 179.6232 D12 -179.66685 D13 179.6232 D14 -0.41197 D15 -179.97178 D16 179.83216 D17 0.0616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4975 estimate D2E/DX2 ! ! R2 R(1,6) 1.4081 estimate D2E/DX2 ! ! R3 R(1,20) 1.205 estimate D2E/DX2 ! ! R4 R(2,3) 1.0796 estimate D2E/DX2 ! ! R5 R(2,4) 1.3284 estimate D2E/DX2 ! ! R6 R(4,5) 1.4975 estimate D2E/DX2 ! ! R7 R(4,19) 1.0796 estimate D2E/DX2 ! ! R8 R(5,6) 1.4081 estimate D2E/DX2 ! ! R9 R(5,18) 1.205 estimate D2E/DX2 ! ! R10 R(6,7) 1.4268 estimate D2E/DX2 ! ! R11 R(7,8) 1.3931 estimate D2E/DX2 ! ! R12 R(7,12) 1.3931 estimate D2E/DX2 ! ! R13 R(8,9) 1.3894 estimate D2E/DX2 ! ! R14 R(8,17) 1.0811 estimate D2E/DX2 ! ! R15 R(9,10) 1.3908 estimate D2E/DX2 ! ! R16 R(9,16) 1.0832 estimate D2E/DX2 ! ! R17 R(10,11) 1.3908 estimate D2E/DX2 ! ! R18 R(10,15) 1.0832 estimate D2E/DX2 ! ! R19 R(11,12) 1.3894 estimate D2E/DX2 ! ! R20 R(11,14) 1.0832 estimate D2E/DX2 ! ! R21 R(12,13) 1.0811 estimate D2E/DX2 ! ! A1 A(2,1,6) 106.2558 estimate D2E/DX2 ! ! A2 A(2,1,20) 127.3282 estimate D2E/DX2 ! ! A3 A(6,1,20) 126.4159 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.4756 estimate D2E/DX2 ! ! A5 A(1,2,4) 108.9501 estimate D2E/DX2 ! ! A6 A(3,2,4) 129.5742 estimate D2E/DX2 ! ! A7 A(2,4,5) 108.9501 estimate D2E/DX2 ! ! A8 A(2,4,19) 129.5742 estimate D2E/DX2 ! ! A9 A(5,4,19) 121.4756 estimate D2E/DX2 ! ! A10 A(4,5,6) 106.2558 estimate D2E/DX2 ! ! A11 A(4,5,18) 127.3282 estimate D2E/DX2 ! ! A12 A(6,5,18) 126.4159 estimate D2E/DX2 ! ! A13 A(1,6,5) 109.588 estimate D2E/DX2 ! ! A14 A(1,6,7) 125.206 estimate D2E/DX2 ! ! A15 A(5,6,7) 125.206 estimate D2E/DX2 ! ! A16 A(6,7,8) 119.8361 estimate D2E/DX2 ! ! A17 A(6,7,12) 119.8361 estimate D2E/DX2 ! ! A18 A(8,7,12) 120.3278 estimate D2E/DX2 ! ! A19 A(7,8,9) 119.5973 estimate D2E/DX2 ! ! A20 A(7,8,17) 119.9668 estimate D2E/DX2 ! ! A21 A(9,8,17) 120.4316 estimate D2E/DX2 ! ! A22 A(8,9,10) 120.3846 estimate D2E/DX2 ! ! A23 A(8,9,16) 119.4357 estimate D2E/DX2 ! ! A24 A(10,9,16) 120.1791 estimate D2E/DX2 ! ! A25 A(9,10,11) 119.7033 estimate D2E/DX2 ! ! A26 A(9,10,15) 120.1483 estimate D2E/DX2 ! ! A27 A(11,10,15) 120.1483 estimate D2E/DX2 ! ! A28 A(10,11,12) 120.3846 estimate D2E/DX2 ! ! A29 A(10,11,14) 120.1791 estimate D2E/DX2 ! ! A30 A(12,11,14) 119.4357 estimate D2E/DX2 ! ! A31 A(7,12,11) 119.5973 estimate D2E/DX2 ! ! A32 A(7,12,13) 119.9668 estimate D2E/DX2 ! ! A33 A(11,12,13) 120.4316 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -179.8587 estimate D2E/DX2 ! ! D2 D(6,1,2,4) 0.1079 estimate D2E/DX2 ! ! D3 D(20,1,2,3) 0.0616 estimate D2E/DX2 ! ! D4 D(20,1,2,4) -179.9718 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0372 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 179.9628 estimate D2E/DX2 ! ! D7 D(20,1,6,5) -179.9585 estimate D2E/DX2 ! ! D8 D(20,1,6,7) 0.0415 estimate D2E/DX2 ! ! D9 D(1,2,4,5) -0.1309 estimate D2E/DX2 ! ! D10 D(1,2,4,19) 179.8322 estimate D2E/DX2 ! ! D11 D(3,2,4,5) 179.8322 estimate D2E/DX2 ! ! D12 D(3,2,4,19) -0.2048 estimate D2E/DX2 ! ! D13 D(2,4,5,6) 0.1079 estimate D2E/DX2 ! ! D14 D(2,4,5,18) -179.9718 estimate D2E/DX2 ! ! D15 D(19,4,5,6) -179.8587 estimate D2E/DX2 ! ! D16 D(19,4,5,18) 0.0616 estimate D2E/DX2 ! ! D17 D(4,5,6,1) -0.0372 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 179.9628 estimate D2E/DX2 ! ! D19 D(18,5,6,1) -179.9585 estimate D2E/DX2 ! ! D20 D(18,5,6,7) 0.0415 estimate D2E/DX2 ! ! D21 D(1,6,7,8) 46.1987 estimate D2E/DX2 ! ! D22 D(1,6,7,12) -133.8013 estimate D2E/DX2 ! ! D23 D(5,6,7,8) -133.8013 estimate D2E/DX2 ! ! D24 D(5,6,7,12) 46.1987 estimate D2E/DX2 ! ! D25 D(6,7,8,9) -179.6711 estimate D2E/DX2 ! ! D26 D(6,7,8,17) -0.412 estimate D2E/DX2 ! ! D27 D(12,7,8,9) 0.3289 estimate D2E/DX2 ! ! D28 D(12,7,8,17) 179.588 estimate D2E/DX2 ! ! D29 D(6,7,12,11) -179.6711 estimate D2E/DX2 ! ! D30 D(6,7,12,13) -0.412 estimate D2E/DX2 ! ! D31 D(8,7,12,11) 0.3289 estimate D2E/DX2 ! ! D32 D(8,7,12,13) 179.588 estimate D2E/DX2 ! ! D33 D(7,8,9,10) -0.6614 estimate D2E/DX2 ! ! D34 D(7,8,9,16) 179.6232 estimate D2E/DX2 ! ! D35 D(17,8,9,10) -179.917 estimate D2E/DX2 ! ! D36 D(17,8,9,16) 0.3676 estimate D2E/DX2 ! ! D37 D(8,9,10,11) 0.3332 estimate D2E/DX2 ! ! D38 D(8,9,10,15) -179.6668 estimate D2E/DX2 ! ! D39 D(16,9,10,11) -179.9536 estimate D2E/DX2 ! ! D40 D(16,9,10,15) 0.0464 estimate D2E/DX2 ! ! D41 D(9,10,11,12) 0.3332 estimate D2E/DX2 ! ! D42 D(9,10,11,14) -179.9536 estimate D2E/DX2 ! ! D43 D(15,10,11,12) -179.6668 estimate D2E/DX2 ! ! D44 D(15,10,11,14) 0.0464 estimate D2E/DX2 ! ! D45 D(10,11,12,7) -0.6614 estimate D2E/DX2 ! ! D46 D(10,11,12,13) -179.917 estimate D2E/DX2 ! ! D47 D(14,11,12,7) 179.6232 estimate D2E/DX2 ! ! D48 D(14,11,12,13) 0.3676 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= 112 maximum allowed number of steps= 120. 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 1.497531 3 1 0 0.920751 0.000000 2.061229 4 6 0 -1.256374 0.000732 1.928913 5 6 0 -2.176288 0.004504 0.747243 6 7 0 -1.351762 0.003333 -0.394152 7 6 0 -1.815102 0.005233 -1.743605 8 6 0 -1.251073 -0.867665 -2.671305 9 6 0 -1.701295 -0.856844 -3.985703 10 6 0 -2.718215 0.008936 -4.373876 11 6 0 -3.281450 0.872855 -3.440716 12 6 0 -2.829285 0.879976 -2.126959 13 1 0 -3.267446 1.550225 -1.400688 14 1 0 -4.074394 1.549843 -3.734472 15 1 0 -3.069987 0.010378 -5.398393 16 1 0 -1.256634 -1.532403 -4.706300 17 1 0 -0.459769 -1.539362 -2.369064 18 8 0 -3.381266 0.006546 0.759276 19 1 0 -1.636650 -0.001484 2.939320 20 8 0 0.958217 -0.001030 -0.730713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497531 0.000000 3 H 2.257531 1.079601 0.000000 4 C 2.301995 1.328370 2.181142 0.000000 5 C 2.301004 2.301995 3.364257 1.497531 0.000000 6 N 1.408058 2.325024 3.345627 2.325024 1.408058 7 C 2.516899 3.714779 4.686329 3.714779 2.516899 8 C 3.074719 4.438155 5.278877 4.681468 3.647351 9 C 4.417513 5.804692 6.646405 5.993002 4.834079 10 C 5.149715 6.470100 7.392749 6.470100 5.149715 11 C 4.834079 5.993002 6.977949 5.804692 4.417513 12 C 3.647351 4.681468 5.690171 4.438155 3.074719 13 H 3.878315 4.634552 5.650581 4.187073 2.862427 14 H 5.740120 6.810033 7.806640 6.512673 5.106530 15 H 6.210280 7.548424 8.460027 7.548424 6.210280 16 H 5.106530 6.512673 7.272463 6.810033 5.740120 17 H 2.862427 4.187073 4.889066 4.634552 3.878315 18 O 3.465473 3.460928 4.494716 2.425541 1.205040 19 H 3.364257 2.181142 2.703950 1.079601 2.257531 20 O 1.205040 2.425541 2.792194 3.460928 3.465473 6 7 8 9 10 6 N 0.000000 7 C 1.426783 0.000000 8 C 2.440123 1.393092 0.000000 9 C 3.709625 2.404815 1.389410 0.000000 10 C 4.207782 2.780999 2.412402 1.390820 0.000000 11 C 3.709625 2.404815 2.782775 2.405361 1.390820 12 C 2.440123 1.393092 2.416881 2.782775 2.412402 13 H 2.660044 2.147998 3.395057 3.863821 3.393681 14 H 4.578444 3.384342 3.865981 3.389226 2.149989 15 H 5.291009 3.864226 3.393585 2.149671 1.083227 16 H 4.578444 3.384342 2.140821 1.083219 2.149989 17 H 2.660044 2.147998 1.081058 2.149590 3.393681 18 O 2.334372 2.952505 4.131688 5.107110 5.175799 19 H 3.345627 4.686329 5.690171 6.977949 7.392749 20 O 2.334372 2.952505 3.065602 4.289567 5.175799 11 12 13 14 15 11 C 0.000000 12 C 1.389410 0.000000 13 H 2.149590 1.081058 0.000000 14 H 1.083219 2.140821 2.469354 0.000000 15 H 2.149671 3.393585 4.288562 2.479399 0.000000 16 H 3.389226 3.865981 4.947022 4.287711 2.479399 17 H 3.863821 3.395057 4.285597 4.947022 4.288562 18 O 4.289567 3.065602 2.657319 4.801662 6.165533 19 H 6.646405 5.278877 4.889066 7.272463 8.460027 20 O 5.107110 4.131688 4.550987 6.062586 6.165533 16 17 18 19 20 16 H 0.000000 17 H 2.469354 0.000000 18 O 6.062586 4.550987 0.000000 19 H 7.806640 5.650581 2.792194 0.000000 20 O 4.801662 2.657319 4.588163 4.494716 0.000000 Stoichiometry C10H7NO2 Framework group C2[C2(HCCN),X(C8H6O2)] Deg. of freedom 26 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825763 -0.801106 1.571575 2 6 0 0.477363 -0.461808 2.987941 3 1 0 0.972724 -0.938959 3.820096 4 6 0 -0.477363 0.461808 2.987941 5 6 0 -0.825763 0.801106 1.571575 6 7 0 -0.000000 0.000000 0.759804 7 6 0 0.000000 -0.000000 -0.666979 8 6 0 -0.006969 -1.208420 -1.360071 9 6 0 0.000000 -1.202681 -2.749452 10 6 0 0.000000 -0.000000 -3.447978 11 6 0 0.000000 1.202681 -2.749452 12 6 0 0.006969 1.208420 -1.360071 13 1 0 0.005624 2.142791 -0.816346 14 1 0 -0.000759 2.143855 -3.285692 15 1 0 0.000000 -0.000000 -4.531205 16 1 0 0.000759 -2.143855 -3.285692 17 1 0 -0.005624 -2.142791 -0.816346 18 8 0 -1.647045 1.596888 1.191643 19 1 0 -0.972724 0.938959 3.820096 20 8 0 1.647045 -1.596888 1.191643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6696951 0.6232853 0.4860685 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted cartesian basis functions of B symmetry. There are 110 symmetry adapted basis functions of A symmetry. There are 99 symmetry adapted basis functions of B symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 727.1262056620 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 209 RedAO= T EigKep= 4.46D-04 NBF= 110 99 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 110 99 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) Virtual (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (A) (B) (A) (B) (A) (A) (B) 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -590.478314346 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0090 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15704 -19.15704 -14.39325 -10.31964 -10.31962 Alpha occ. eigenvalues -- -10.23830 -10.23352 -10.23260 -10.19497 -10.19497 Alpha occ. eigenvalues -- -10.19384 -10.19372 -10.19242 -1.08304 -1.06534 Alpha occ. eigenvalues -- -0.97378 -0.87001 -0.82964 -0.75333 -0.74678 Alpha occ. eigenvalues -- -0.68393 -0.64267 -0.62737 -0.59676 -0.57095 Alpha occ. eigenvalues -- -0.51660 -0.50535 -0.48507 -0.47916 -0.46912 Alpha occ. eigenvalues -- -0.44952 -0.44511 -0.43946 -0.42991 -0.42567 Alpha occ. eigenvalues -- -0.40542 -0.37532 -0.36746 -0.35523 -0.31210 Alpha occ. eigenvalues -- -0.30512 -0.30033 -0.27314 -0.25493 -0.24105 Alpha virt. eigenvalues -- -0.09720 -0.01150 -0.00314 0.06098 0.06592 Alpha virt. eigenvalues -- 0.08816 0.10779 0.13634 0.14436 0.15401 Alpha virt. eigenvalues -- 0.15909 0.17498 0.18601 0.18640 0.22356 Alpha virt. eigenvalues -- 0.22769 0.24718 0.29847 0.30131 0.30446 Alpha virt. eigenvalues -- 0.32432 0.34729 0.34918 0.41136 0.42706 Alpha virt. eigenvalues -- 0.46929 0.48903 0.50846 0.50872 0.52271 Alpha virt. eigenvalues -- 0.53111 0.55578 0.56133 0.57298 0.57531 Alpha virt. eigenvalues -- 0.58698 0.59005 0.59831 0.60531 0.60936 Alpha virt. eigenvalues -- 0.61599 0.62059 0.64280 0.64526 0.65776 Alpha virt. eigenvalues -- 0.68211 0.68430 0.73227 0.74604 0.76379 Alpha virt. eigenvalues -- 0.81006 0.81778 0.83508 0.83584 0.84005 Alpha virt. eigenvalues -- 0.84264 0.85690 0.87086 0.88805 0.91310 Alpha virt. eigenvalues -- 0.92737 0.93046 0.94635 0.95983 0.98313 Alpha virt. eigenvalues -- 0.98371 1.02661 1.03557 1.03695 1.07569 Alpha virt. eigenvalues -- 1.07807 1.12505 1.12594 1.13865 1.15538 Alpha virt. eigenvalues -- 1.19932 1.20072 1.26020 1.27633 1.33896 Alpha virt. eigenvalues -- 1.34018 1.35835 1.40350 1.41979 1.42081 Alpha virt. eigenvalues -- 1.43150 1.44601 1.47092 1.47234 1.49080 Alpha virt. eigenvalues -- 1.50475 1.54877 1.62593 1.65088 1.71110 Alpha virt. eigenvalues -- 1.73334 1.74763 1.75365 1.77899 1.77946 Alpha virt. eigenvalues -- 1.78854 1.81640 1.85258 1.87754 1.90075 Alpha virt. eigenvalues -- 1.90746 1.91486 1.94546 1.95930 1.96504 Alpha virt. eigenvalues -- 1.97947 2.03753 2.05989 2.07691 2.10933 Alpha virt. eigenvalues -- 2.11337 2.14677 2.15802 2.16425 2.19084 Alpha virt. eigenvalues -- 2.24194 2.27282 2.28268 2.30361 2.30962 Alpha virt. eigenvalues -- 2.34930 2.36889 2.38582 2.45603 2.48294 Alpha virt. eigenvalues -- 2.54945 2.58085 2.60328 2.60622 2.62467 Alpha virt. eigenvalues -- 2.68775 2.69004 2.70833 2.73263 2.74001 Alpha virt. eigenvalues -- 2.74705 2.79134 2.83331 2.93603 2.93763 Alpha virt. eigenvalues -- 2.96773 3.00217 3.08590 3.17246 3.30214 Alpha virt. eigenvalues -- 3.44068 4.00118 4.07074 4.08609 4.11494 Alpha virt. eigenvalues -- 4.12816 4.15651 4.20157 4.32303 4.37263 Alpha virt. eigenvalues -- 4.37758 4.56075 4.75084 4.85392 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.336372 0.360054 -0.030129 -0.016783 -0.059843 0.236098 2 C 0.360054 5.200297 0.358704 0.467324 -0.016783 -0.116689 3 H -0.030129 0.358704 0.521877 -0.032586 0.003661 0.003959 4 C -0.016783 0.467324 -0.032586 5.200297 0.360054 -0.116689 5 C -0.059843 -0.016783 0.003661 0.360054 4.336372 0.236098 6 N 0.236098 -0.116689 0.003959 -0.116689 0.236098 7.497991 7 C -0.015798 0.005979 -0.000042 0.005979 -0.015798 0.175240 8 C -0.001089 0.000635 -0.000002 -0.000533 0.002629 -0.055356 9 C 0.000027 -0.000004 -0.000000 0.000002 -0.000056 0.005100 10 C 0.000015 0.000000 0.000000 0.000000 0.000015 0.000361 11 C -0.000056 0.000002 -0.000000 -0.000004 0.000027 0.005100 12 C 0.002629 -0.000533 0.000002 0.000635 -0.001089 -0.055356 13 H -0.000029 -0.000015 0.000000 -0.000051 0.004027 -0.010474 14 H 0.000000 -0.000000 0.000000 -0.000000 -0.000007 -0.000127 15 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000004 16 H -0.000007 -0.000000 0.000000 -0.000000 0.000000 -0.000127 17 H 0.004027 -0.000051 0.000001 -0.000015 -0.000029 -0.010474 18 O -0.000219 0.004994 -0.000051 -0.068403 0.588245 -0.084649 19 H 0.003661 -0.032586 -0.002851 0.358704 -0.030129 0.003959 20 O 0.588245 -0.068403 0.000416 0.004994 -0.000219 -0.084649 7 8 9 10 11 12 1 C -0.015798 -0.001089 0.000027 0.000015 -0.000056 0.002629 2 C 0.005979 0.000635 -0.000004 0.000000 0.000002 -0.000533 3 H -0.000042 -0.000002 -0.000000 0.000000 -0.000000 0.000002 4 C 0.005979 -0.000533 0.000002 0.000000 -0.000004 0.000635 5 C -0.015798 0.002629 -0.000056 0.000015 0.000027 -0.001089 6 N 0.175240 -0.055356 0.005100 0.000361 0.005100 -0.055356 7 C 4.576496 0.542093 -0.008701 -0.039117 -0.008701 0.542093 8 C 0.542093 4.936148 0.528816 -0.037463 -0.044118 -0.064828 9 C -0.008701 0.528816 4.859071 0.548731 -0.023455 -0.044118 10 C -0.039117 -0.037463 0.548731 4.849564 0.548731 -0.037463 11 C -0.008701 -0.044118 -0.023455 0.548731 4.859071 0.528816 12 C 0.542093 -0.064828 -0.044118 -0.037463 0.528816 4.936148 13 H -0.037052 0.005974 0.000238 0.004803 -0.040813 0.352650 14 H 0.003758 0.000826 0.004690 -0.042750 0.358480 -0.038941 15 H 0.000636 0.004929 -0.043312 0.360662 -0.043312 0.004929 16 H 0.003758 -0.038941 0.358480 -0.042750 0.004690 0.000826 17 H -0.037052 0.352650 -0.040813 0.004803 0.000238 0.005974 18 O 0.002915 -0.000067 -0.000008 0.000005 -0.000023 0.000193 19 H -0.000042 0.000002 -0.000000 0.000000 -0.000000 -0.000002 20 O 0.002915 0.000193 -0.000023 0.000005 -0.000008 -0.000067 13 14 15 16 17 18 1 C -0.000029 0.000000 -0.000000 -0.000007 0.004027 -0.000219 2 C -0.000015 -0.000000 0.000000 -0.000000 -0.000051 0.004994 3 H 0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000051 4 C -0.000051 -0.000000 0.000000 -0.000000 -0.000015 -0.068403 5 C 0.004027 -0.000007 -0.000000 0.000000 -0.000029 0.588245 6 N -0.010474 -0.000127 0.000004 -0.000127 -0.010474 -0.084649 7 C -0.037052 0.003758 0.000636 0.003758 -0.037052 0.002915 8 C 0.005974 0.000826 0.004929 -0.038941 0.352650 -0.000067 9 C 0.000238 0.004690 -0.043312 0.358480 -0.040813 -0.000008 10 C 0.004803 -0.042750 0.360662 -0.042750 0.004803 0.000005 11 C -0.040813 0.358480 -0.043312 0.004690 0.000238 -0.000023 12 C 0.352650 -0.038941 0.004929 0.000826 0.005974 0.000193 13 H 0.571048 -0.005736 -0.000165 0.000015 -0.000155 0.004986 14 H -0.005736 0.589144 -0.005670 -0.000196 0.000015 -0.000002 15 H -0.000165 -0.005670 0.594132 -0.005670 -0.000165 0.000000 16 H 0.000015 -0.000196 -0.005670 0.589144 -0.005736 -0.000000 17 H -0.000155 0.000015 -0.000165 -0.005736 0.571048 0.000005 18 O 0.004986 -0.000002 0.000000 -0.000000 0.000005 8.011706 19 H 0.000001 0.000000 -0.000000 0.000000 0.000000 0.000416 20 O 0.000005 -0.000000 0.000000 -0.000002 0.004986 -0.000022 19 20 1 C 0.003661 0.588245 2 C -0.032586 -0.068403 3 H -0.002851 0.000416 4 C 0.358704 0.004994 5 C -0.030129 -0.000219 6 N 0.003959 -0.084649 7 C -0.000042 0.002915 8 C 0.000002 0.000193 9 C -0.000000 -0.000023 10 C 0.000000 0.000005 11 C -0.000000 -0.000008 12 C -0.000002 -0.000067 13 H 0.000001 0.000005 14 H 0.000000 -0.000000 15 H -0.000000 0.000000 16 H 0.000000 -0.000002 17 H 0.000000 0.004986 18 O 0.000416 -0.000022 19 H 0.521877 -0.000051 20 O -0.000051 8.011706 Mulliken charges: 1 1 C 0.592824 2 C -0.162926 3 H 0.177040 4 C -0.162926 5 C 0.592824 6 N -0.629321 7 C 0.300444 8 C -0.132498 9 C -0.144665 10 C -0.118150 11 C -0.144665 12 C -0.132498 13 H 0.150742 14 H 0.136515 15 H 0.133003 16 H 0.136515 17 H 0.150742 18 O -0.460021 19 H 0.177040 20 O -0.460021 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.592824 2 C 0.014115 4 C 0.014115 5 C 0.592824 6 N -0.629321 7 C 0.300444 8 C 0.018244 9 C -0.008150 10 C 0.014852 11 C -0.008150 12 C 0.018244 18 O -0.460021 20 O -0.460021 Electronic spatial extent (au): = 2246.1914 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 1.1234 Tot= 1.1234 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4225 YY= -73.1005 ZZ= -54.9713 XY= 6.5576 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5910 YY= -3.2691 ZZ= 14.8601 XY= 6.5576 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 30.0635 XYY= 0.0000 XXY= 0.0000 XXZ= 5.7162 XZZ= -0.0000 YZZ= -0.0000 YYZ= -10.5952 XYZ= 3.8959 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -330.1373 YYYY= -534.0126 ZZZZ= -1811.2465 XXXY= 139.7411 XXXZ= 0.0000 YYYX= 138.1577 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -172.3818 XXZZ= -421.4881 YYZZ= -415.5956 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 27.3697 N-N= 7.271262056620D+02 E-N=-2.828723137801D+03 KE= 5.851953094893D+02 Symmetry A KE= 3.468372963293D+02 Symmetry B KE= 2.383580131600D+02 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 -0.005081535 0.000195466 0.004527347 2 6 0.004807335 -0.000022421 -0.001313001 3 1 0.001985204 -0.000004724 0.000855207 4 6 -0.004599923 0.000021571 0.001917079 5 6 0.006790670 -0.000202474 0.000450420 6 7 -0.000109954 0.000000451 -0.000320237 7 6 0.001351746 -0.000005543 0.003936891 8 6 0.002710559 -0.002129386 0.000389486 9 6 0.001122661 -0.001296545 -0.001704649 10 6 -0.000906089 0.000003715 -0.002638938 11 6 -0.001931894 0.001299864 -0.000652201 12 6 -0.001897756 0.002126053 0.001977759 13 1 -0.000655003 0.001225012 0.001491740 14 1 -0.001671787 0.001452046 -0.000541879 15 1 -0.000748377 0.000003069 -0.002179609 16 1 0.000985053 -0.001449230 -0.001458199 17 1 0.001432148 -0.001228198 0.000771655 18 8 -0.011768888 0.000352376 -0.000096604 19 1 -0.001041143 0.000000853 0.001894322 20 8 0.009226974 -0.000341954 -0.007306590 ------------------------------------------------------------------- Cartesian Forces: Max 0.011768888 RMS 0.002926917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011767917 RMS 0.002352907 Search for a local minimum. Step number 1 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01121 0.01173 0.01282 0.01337 0.01526 Eigenvalues --- 0.01722 0.01875 0.01925 0.02185 0.02202 Eigenvalues --- 0.02206 0.02210 0.02215 0.02216 0.02220 Eigenvalues --- 0.02221 0.02339 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21999 Eigenvalues --- 0.22000 0.22709 0.23488 0.24790 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.31151 0.32397 Eigenvalues --- 0.35607 0.35608 0.35608 0.35867 0.35867 Eigenvalues --- 0.36043 0.36043 0.41455 0.41510 0.42704 Eigenvalues --- 0.42762 0.43228 0.46886 0.46988 0.47233 Eigenvalues --- 0.47421 0.57278 1.02331 1.02331 RFO step: Lambda=-9.95164848D-04 EMin= 1.12060147D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02529746 RMS(Int)= 0.00018456 Iteration 2 RMS(Cart)= 0.00032191 RMS(Int)= 0.00000765 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000765 ClnCor: largest displacement from symmetrization is 7.22D-12 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82992 0.00209 0.00000 0.00662 0.00662 2.83654 R2 2.66084 0.00319 0.00000 0.00673 0.00673 2.66758 R3 2.27720 0.01177 0.00000 0.01149 0.01149 2.28868 R4 2.04015 0.00214 0.00000 0.00592 0.00592 2.04607 R5 2.51026 0.00784 0.00000 0.01348 0.01347 2.52373 R6 2.82992 0.00209 0.00000 0.00662 0.00662 2.83654 R7 2.04015 0.00214 0.00000 0.00592 0.00592 2.04607 R8 2.66084 0.00319 0.00000 0.00673 0.00673 2.66758 R9 2.27720 0.01177 0.00000 0.01149 0.01149 2.28868 R10 2.69623 0.00064 0.00000 0.00155 0.00155 2.69778 R11 2.63256 0.00516 0.00000 0.01102 0.01102 2.64358 R12 2.63256 0.00516 0.00000 0.01102 0.01102 2.64358 R13 2.62561 0.00485 0.00000 0.01021 0.01021 2.63582 R14 2.04290 0.00203 0.00000 0.00564 0.00564 2.04854 R15 2.62827 0.00506 0.00000 0.01069 0.01069 2.63896 R16 2.04699 0.00228 0.00000 0.00638 0.00638 2.05337 R17 2.62827 0.00506 0.00000 0.01069 0.01069 2.63896 R18 2.04700 0.00230 0.00000 0.00645 0.00645 2.05346 R19 2.62561 0.00485 0.00000 0.01021 0.01021 2.63582 R20 2.04699 0.00228 0.00000 0.00638 0.00638 2.05337 R21 2.04290 0.00203 0.00000 0.00564 0.00564 2.04854 A1 1.85451 -0.00094 0.00000 -0.00427 -0.00428 1.85023 A2 2.22230 0.00071 0.00000 0.00312 0.00308 2.22538 A3 2.20637 0.00023 0.00000 0.00117 0.00114 2.20751 A4 2.12015 -0.00025 0.00000 -0.00232 -0.00233 2.11782 A5 1.90154 -0.00013 0.00000 0.00075 0.00076 1.90230 A6 2.26150 0.00038 0.00000 0.00157 0.00157 2.26306 A7 1.90154 -0.00013 0.00000 0.00075 0.00076 1.90230 A8 2.26150 0.00038 0.00000 0.00157 0.00157 2.26306 A9 2.12015 -0.00025 0.00000 -0.00232 -0.00233 2.11782 A10 1.85451 -0.00094 0.00000 -0.00427 -0.00428 1.85023 A11 2.22230 0.00071 0.00000 0.00312 0.00308 2.22538 A12 2.20637 0.00023 0.00000 0.00117 0.00114 2.20751 A13 1.91267 0.00214 0.00000 0.00704 0.00705 1.91972 A14 2.18526 -0.00107 0.00000 -0.00352 -0.00353 2.18173 A15 2.18526 -0.00107 0.00000 -0.00352 -0.00353 2.18173 A16 2.09153 -0.00013 0.00000 -0.00055 -0.00055 2.09099 A17 2.09153 -0.00013 0.00000 -0.00055 -0.00055 2.09099 A18 2.10012 0.00026 0.00000 0.00110 0.00109 2.10121 A19 2.08737 -0.00022 0.00000 -0.00094 -0.00094 2.08643 A20 2.09382 -0.00010 0.00000 -0.00084 -0.00084 2.09298 A21 2.10193 0.00032 0.00000 0.00176 0.00176 2.10369 A22 2.10111 0.00008 0.00000 0.00034 0.00034 2.10144 A23 2.08455 -0.00012 0.00000 -0.00069 -0.00069 2.08385 A24 2.09752 0.00004 0.00000 0.00034 0.00034 2.09786 A25 2.08922 0.00002 0.00000 0.00002 0.00002 2.08924 A26 2.09698 -0.00001 0.00000 -0.00001 -0.00001 2.09697 A27 2.09698 -0.00001 0.00000 -0.00001 -0.00001 2.09697 A28 2.10111 0.00008 0.00000 0.00034 0.00034 2.10144 A29 2.09752 0.00004 0.00000 0.00034 0.00034 2.09786 A30 2.08455 -0.00012 0.00000 -0.00069 -0.00069 2.08385 A31 2.08737 -0.00022 0.00000 -0.00094 -0.00094 2.08643 A32 2.09382 -0.00010 0.00000 -0.00084 -0.00084 2.09298 A33 2.10193 0.00032 0.00000 0.00176 0.00176 2.10369 D1 -3.13913 -0.00004 0.00000 -0.00134 -0.00134 -3.14046 D2 0.00188 -0.00004 0.00000 -0.00178 -0.00178 0.00010 D3 0.00108 0.00014 0.00000 0.01141 0.01142 0.01250 D4 -3.14110 0.00014 0.00000 0.01097 0.01098 -3.13012 D5 -0.00065 0.00001 0.00000 0.00061 0.00061 -0.00004 D6 3.14094 0.00001 0.00000 0.00061 0.00061 3.14156 D7 -3.14087 -0.00016 0.00000 -0.01199 -0.01198 3.13034 D8 0.00072 -0.00016 0.00000 -0.01199 -0.01198 -0.01125 D9 -0.00228 0.00005 0.00000 0.00215 0.00216 -0.00012 D10 3.13866 0.00005 0.00000 0.00166 0.00167 3.14033 D11 3.13866 0.00005 0.00000 0.00166 0.00167 3.14033 D12 -0.00357 0.00005 0.00000 0.00117 0.00117 -0.00240 D13 0.00188 -0.00004 0.00000 -0.00178 -0.00178 0.00010 D14 -3.14110 0.00014 0.00000 0.01097 0.01098 -3.13012 D15 -3.13913 -0.00004 0.00000 -0.00134 -0.00134 -3.14046 D16 0.00108 0.00014 0.00000 0.01141 0.01142 0.01250 D17 -0.00065 0.00001 0.00000 0.00061 0.00061 -0.00004 D18 3.14094 0.00001 0.00000 0.00061 0.00061 3.14156 D19 -3.14087 -0.00016 0.00000 -0.01199 -0.01198 3.13034 D20 0.00072 -0.00016 0.00000 -0.01199 -0.01198 -0.01125 D21 0.80632 -0.00052 0.00000 -0.03653 -0.03653 0.76979 D22 -2.33527 -0.00052 0.00000 -0.03653 -0.03653 -2.37181 D23 -2.33527 -0.00052 0.00000 -0.03653 -0.03653 -2.37181 D24 0.80632 -0.00052 0.00000 -0.03653 -0.03653 0.76979 D25 -3.13585 0.00005 0.00000 0.00233 0.00233 -3.13352 D26 -0.00719 0.00002 0.00000 0.00075 0.00075 -0.00644 D27 0.00574 0.00005 0.00000 0.00233 0.00233 0.00807 D28 3.13440 0.00002 0.00000 0.00075 0.00075 3.13516 D29 -3.13585 0.00005 0.00000 0.00233 0.00233 -3.13352 D30 -0.00719 0.00002 0.00000 0.00075 0.00075 -0.00644 D31 0.00574 0.00005 0.00000 0.00233 0.00233 0.00807 D32 3.13440 0.00002 0.00000 0.00075 0.00075 3.13516 D33 -0.01154 -0.00011 0.00000 -0.00469 -0.00469 -0.01623 D34 3.13502 -0.00004 0.00000 -0.00161 -0.00161 3.13341 D35 -3.14014 -0.00007 0.00000 -0.00308 -0.00308 3.13996 D36 0.00642 0.00000 0.00000 0.00000 0.00000 0.00642 D37 0.00581 0.00006 0.00000 0.00237 0.00237 0.00818 D38 -3.13578 0.00006 0.00000 0.00237 0.00237 -3.13341 D39 -3.14078 -0.00002 0.00000 -0.00074 -0.00074 -3.14153 D40 0.00081 -0.00002 0.00000 -0.00074 -0.00074 0.00007 D41 0.00581 0.00006 0.00000 0.00237 0.00237 0.00818 D42 -3.14078 -0.00002 0.00000 -0.00074 -0.00074 -3.14153 D43 -3.13578 0.00006 0.00000 0.00237 0.00237 -3.13341 D44 0.00081 -0.00002 0.00000 -0.00074 -0.00074 0.00007 D45 -0.01154 -0.00011 0.00000 -0.00469 -0.00469 -0.01623 D46 -3.14014 -0.00007 0.00000 -0.00308 -0.00308 3.13996 D47 3.13502 -0.00004 0.00000 -0.00161 -0.00161 3.13341 D48 0.00642 0.00000 0.00000 0.00000 0.00000 0.00642 Item Value Threshold Converged? Maximum Force 0.011768 0.000450 NO RMS Force 0.002353 0.000300 NO Maximum Displacement 0.109884 0.001800 NO RMS Displacement 0.025449 0.001200 NO Predicted change in Energy=-5.017170D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005843 -0.023328 0.000099 2 6 0 0.004825 -0.014360 1.501105 3 1 0 0.928987 -0.029703 2.065020 4 6 0 -1.257973 0.015079 1.934733 5 6 0 -2.180818 0.027826 0.750969 6 7 0 -1.350450 0.003327 -0.390331 7 6 0 -1.814055 0.005228 -1.740558 8 6 0 -1.233714 -0.857759 -2.676211 9 6 0 -1.684269 -0.844510 -3.996185 10 6 0 -2.720563 0.008945 -4.380714 11 6 0 -3.301335 0.860533 -3.438559 12 6 0 -2.846005 0.870067 -2.120192 13 1 0 -3.294312 1.531359 -1.387486 14 1 0 -4.108203 1.527844 -3.728989 15 1 0 -3.073444 0.010392 -5.408461 16 1 0 -1.226568 -1.510389 -4.722686 17 1 0 -0.430443 -1.520506 -2.375103 18 8 0 -3.391342 0.064694 0.760080 19 1 0 -1.640795 0.028202 2.947446 20 8 0 0.966611 -0.059171 -0.736414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501034 0.000000 3 H 2.261887 1.082734 0.000000 4 C 2.311172 1.335499 2.191296 0.000000 5 C 2.312554 2.311172 3.376526 1.501034 0.000000 6 N 1.411622 2.326932 3.350473 2.326932 1.411622 7 C 2.518478 3.717134 4.691260 3.717134 2.518478 8 C 3.065193 4.437935 5.276573 4.692892 3.664263 9 C 4.416005 5.810541 6.650655 6.008029 4.852113 10 C 5.160024 6.482597 7.407306 6.482597 5.160024 11 C 4.852113 6.008029 6.998394 5.810541 4.416005 12 C 3.664263 4.692892 5.707552 4.437935 3.065193 13 H 3.903007 4.649463 5.673885 4.181258 2.841385 14 H 5.765206 6.830027 7.833886 6.518436 5.102439 15 H 6.223798 7.564288 8.477852 7.564288 6.223798 16 H 5.102439 6.518436 7.274050 6.830027 5.765206 17 H 2.841385 4.181258 4.877010 4.649463 3.903007 18 O 3.482267 3.476969 4.514092 2.435885 1.211120 19 H 3.376526 2.191296 2.717685 1.082734 2.261887 20 O 1.211120 2.435885 2.801841 3.476969 3.482267 6 7 8 9 10 6 N 0.000000 7 C 1.427602 0.000000 8 C 2.445474 1.398924 0.000000 9 C 3.719199 2.413867 1.394814 0.000000 10 C 4.219051 2.791450 2.422235 1.396479 0.000000 11 C 3.719199 2.413867 2.794415 2.415165 1.396479 12 C 2.445474 1.398924 2.427760 2.794415 2.422235 13 H 2.666045 2.155202 3.408043 3.878441 3.406809 14 H 4.590859 3.396370 3.880995 3.402192 2.158088 15 H 5.305694 3.878092 3.406388 2.157589 1.086642 16 H 4.590859 3.396370 2.148032 1.086595 2.158088 17 H 2.666045 2.155202 1.084041 2.157998 3.406809 18 O 2.343598 2.957120 4.161054 5.134472 5.184671 19 H 3.350473 4.691260 5.707552 6.998394 7.407306 20 O 2.343598 2.957120 3.040064 4.274346 5.184671 11 12 13 14 15 11 C 0.000000 12 C 1.394814 0.000000 13 H 2.157998 1.084041 0.000000 14 H 1.086595 2.148032 2.478925 0.000000 15 H 2.157589 3.406388 4.304691 2.488777 0.000000 16 H 3.402192 3.880995 4.965014 4.303732 2.488777 17 H 3.878441 3.408043 4.300118 4.965014 4.304691 18 O 4.274346 3.040064 2.602414 4.775609 6.176966 19 H 6.650655 5.276573 4.877010 7.274050 8.477852 20 O 5.134472 4.161054 4.594470 6.101464 6.176966 16 17 18 19 20 16 H 0.000000 17 H 2.478925 0.000000 18 O 6.101464 4.594470 0.000000 19 H 7.833886 5.673885 2.801841 0.000000 20 O 4.775609 2.602414 4.609403 4.514092 0.000000 Stoichiometry C10H7NO2 Framework group C2[C2(HCCN),X(C8H6O2)] Deg. of freedom 26 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000088 -1.156277 1.573556 2 6 0 -0.000000 -0.667749 2.992867 3 1 0 0.001001 -1.358842 3.826354 4 6 0 0.000000 0.667749 2.992867 5 6 0 0.000088 1.156277 1.573556 6 7 0 -0.000000 -0.000000 0.763803 7 6 0 0.000000 0.000000 -0.663798 8 6 0 -0.844906 -0.871573 -1.359128 9 6 0 -0.833462 -0.873840 -2.753893 10 6 0 0.000000 0.000000 -3.455248 11 6 0 0.833462 0.873840 -2.753893 12 6 0 0.844906 0.871573 -1.359128 13 1 0 1.492173 1.547957 -0.812599 14 1 0 1.485152 1.557193 -3.291497 15 1 0 0.000000 0.000000 -4.541890 16 1 0 -1.485152 -1.557193 -3.291497 17 1 0 -1.492173 -1.547957 -0.812599 18 8 0 0.011131 2.304675 1.189014 19 1 0 -0.001001 1.358842 3.826354 20 8 0 -0.011131 -2.304675 1.189014 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6545774 0.6240792 0.4823798 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted cartesian basis functions of B symmetry. There are 110 symmetry adapted basis functions of A symmetry. There are 99 symmetry adapted basis functions of B symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 725.1925699036 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 209 RedAO= T EigKep= 4.65D-04 NBF= 110 99 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 110 99 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128779/Gau-185149.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.922802 -0.000000 0.000000 0.385273 Ang= 45.32 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (A) (A) (B) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -590.478786993 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0094 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 -0.001574584 -0.001459463 0.001507987 2 6 -0.000251771 0.000431478 -0.000049239 3 1 -0.000190915 0.000087411 0.000002229 4 6 0.000168048 -0.000431135 -0.000194599 5 6 0.002170076 0.001457021 0.000226350 6 7 -0.000310188 0.000001272 -0.000903406 7 6 -0.000056431 0.000000231 -0.000164352 8 6 0.000232207 0.000020304 -0.000513703 9 6 -0.000395973 0.000388714 0.000413405 10 6 0.000102730 -0.000000421 0.000299194 11 6 0.000566069 -0.000389411 0.000081989 12 6 -0.000498809 -0.000019210 -0.000262761 13 1 0.000145413 -0.000244316 -0.000283881 14 1 0.000104493 -0.000092840 0.000059753 15 1 0.000052076 -0.000000214 0.000151670 16 1 -0.000045667 0.000092599 0.000111572 17 1 -0.000288916 0.000244905 -0.000134064 18 8 -0.000611474 -0.000436453 0.000079434 19 1 0.000151941 -0.000087251 -0.000115738 20 8 0.000531676 0.000436781 -0.000311841 ------------------------------------------------------------------- Cartesian Forces: Max 0.002170076 RMS 0.000555754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001041291 RMS 0.000291500 Search for a local minimum. Step number 2 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.73D-04 DEPred=-5.02D-04 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 9.10D-02 DXNew= 5.0454D-01 2.7297D-01 Trust test= 9.42D-01 RLast= 9.10D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01120 0.01194 0.01252 0.01284 0.01527 Eigenvalues --- 0.01750 0.01877 0.01925 0.02185 0.02202 Eigenvalues --- 0.02206 0.02210 0.02216 0.02218 0.02221 Eigenvalues --- 0.02221 0.02349 0.15996 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16023 0.21987 Eigenvalues --- 0.22000 0.22710 0.23497 0.24989 0.24997 Eigenvalues --- 0.25000 0.25000 0.25458 0.31165 0.32647 Eigenvalues --- 0.35607 0.35608 0.35633 0.35867 0.35965 Eigenvalues --- 0.36043 0.36410 0.41379 0.41568 0.42628 Eigenvalues --- 0.42794 0.43245 0.46886 0.47189 0.47233 Eigenvalues --- 0.49381 0.59420 0.98294 1.02331 RFO step: Lambda=-8.10764646D-05 EMin= 1.12030096D-02 Quartic linear search produced a step of -0.04865. Iteration 1 RMS(Cart)= 0.00986997 RMS(Int)= 0.00004963 Iteration 2 RMS(Cart)= 0.00005573 RMS(Int)= 0.00001917 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001917 ClnCor: largest displacement from symmetrization is 3.44D-09 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83654 -0.00037 -0.00032 -0.00026 -0.00059 2.83596 R2 2.66758 -0.00027 -0.00033 0.00033 0.00002 2.66760 R3 2.28868 0.00060 -0.00056 0.00204 0.00148 2.29016 R4 2.04607 -0.00016 -0.00029 0.00033 0.00004 2.04611 R5 2.52373 -0.00101 -0.00066 0.00009 -0.00058 2.52314 R6 2.83654 -0.00037 -0.00032 -0.00026 -0.00059 2.83596 R7 2.04607 -0.00016 -0.00029 0.00033 0.00004 2.04611 R8 2.66758 -0.00027 -0.00033 0.00033 0.00002 2.66760 R9 2.28868 0.00060 -0.00056 0.00204 0.00148 2.29016 R10 2.69778 0.00025 -0.00008 0.00078 0.00071 2.69848 R11 2.64358 -0.00013 -0.00054 0.00120 0.00066 2.64425 R12 2.64358 -0.00013 -0.00054 0.00120 0.00066 2.64425 R13 2.63582 -0.00059 -0.00050 0.00013 -0.00037 2.63545 R14 2.04854 -0.00040 -0.00027 -0.00034 -0.00061 2.04793 R15 2.63896 -0.00069 -0.00052 -0.00006 -0.00058 2.63838 R16 2.05337 -0.00015 -0.00031 0.00042 0.00011 2.05348 R17 2.63896 -0.00069 -0.00052 -0.00006 -0.00058 2.63838 R18 2.05346 -0.00016 -0.00031 0.00040 0.00009 2.05355 R19 2.63582 -0.00059 -0.00050 0.00013 -0.00037 2.63545 R20 2.05337 -0.00015 -0.00031 0.00042 0.00011 2.05348 R21 2.04854 -0.00040 -0.00027 -0.00034 -0.00061 2.04793 A1 1.85023 0.00067 0.00021 0.00213 0.00228 1.85251 A2 2.22538 -0.00042 -0.00015 -0.00115 -0.00138 2.22400 A3 2.20751 -0.00025 -0.00006 -0.00076 -0.00089 2.20662 A4 2.11782 0.00018 0.00011 0.00073 0.00084 2.11866 A5 1.90230 -0.00015 -0.00004 -0.00070 -0.00076 1.90154 A6 2.26306 -0.00003 -0.00008 -0.00002 -0.00010 2.26297 A7 1.90230 -0.00015 -0.00004 -0.00070 -0.00076 1.90154 A8 2.26306 -0.00003 -0.00008 -0.00002 -0.00010 2.26297 A9 2.11782 0.00018 0.00011 0.00073 0.00084 2.11866 A10 1.85023 0.00067 0.00021 0.00213 0.00228 1.85251 A11 2.22538 -0.00042 -0.00015 -0.00115 -0.00138 2.22400 A12 2.20751 -0.00025 -0.00006 -0.00076 -0.00089 2.20662 A13 1.91972 -0.00104 -0.00034 -0.00286 -0.00318 1.91655 A14 2.18173 0.00052 0.00017 0.00143 0.00159 2.18332 A15 2.18173 0.00052 0.00017 0.00143 0.00159 2.18332 A16 2.09099 0.00012 0.00003 0.00031 0.00033 2.09132 A17 2.09099 0.00012 0.00003 0.00031 0.00033 2.09132 A18 2.10121 -0.00025 -0.00005 -0.00061 -0.00066 2.10055 A19 2.08643 -0.00001 0.00005 -0.00008 -0.00003 2.08640 A20 2.09298 0.00003 0.00004 0.00001 0.00005 2.09302 A21 2.10369 -0.00002 -0.00009 0.00008 -0.00001 2.10368 A22 2.10144 0.00017 -0.00002 0.00065 0.00063 2.10207 A23 2.08385 -0.00010 0.00003 -0.00050 -0.00047 2.08339 A24 2.09786 -0.00007 -0.00002 -0.00014 -0.00016 2.09770 A25 2.08924 -0.00006 -0.00000 -0.00051 -0.00051 2.08873 A26 2.09697 0.00003 0.00000 0.00025 0.00025 2.09723 A27 2.09697 0.00003 0.00000 0.00025 0.00025 2.09723 A28 2.10144 0.00017 -0.00002 0.00065 0.00063 2.10207 A29 2.09786 -0.00007 -0.00002 -0.00014 -0.00016 2.09770 A30 2.08385 -0.00010 0.00003 -0.00050 -0.00047 2.08339 A31 2.08643 -0.00001 0.00005 -0.00008 -0.00003 2.08640 A32 2.09298 0.00003 0.00004 0.00001 0.00005 2.09302 A33 2.10369 -0.00002 -0.00009 0.00008 -0.00001 2.10368 D1 -3.14046 0.00013 0.00007 0.00537 0.00544 -3.13502 D2 0.00010 0.00025 0.00009 0.01264 0.01273 0.01284 D3 0.01250 -0.00022 -0.00056 -0.01582 -0.01636 -0.00387 D4 -3.13012 -0.00010 -0.00053 -0.00854 -0.00907 -3.13920 D5 -0.00004 -0.00009 -0.00003 -0.00437 -0.00440 -0.00444 D6 3.14156 -0.00009 -0.00003 -0.00437 -0.00440 3.13715 D7 3.13034 0.00026 0.00058 0.01653 0.01711 -3.13573 D8 -0.01125 0.00026 0.00058 0.01653 0.01711 0.00586 D9 -0.00012 -0.00030 -0.00011 -0.01539 -0.01548 -0.01560 D10 3.14033 -0.00017 -0.00008 -0.00732 -0.00739 3.13294 D11 3.14033 -0.00017 -0.00008 -0.00732 -0.00739 3.13294 D12 -0.00240 -0.00004 -0.00006 0.00075 0.00069 -0.00171 D13 0.00010 0.00025 0.00009 0.01264 0.01273 0.01284 D14 -3.13012 -0.00010 -0.00053 -0.00854 -0.00907 -3.13920 D15 -3.14046 0.00013 0.00007 0.00537 0.00544 -3.13502 D16 0.01250 -0.00022 -0.00056 -0.01582 -0.01636 -0.00387 D17 -0.00004 -0.00009 -0.00003 -0.00437 -0.00440 -0.00444 D18 3.14156 -0.00009 -0.00003 -0.00437 -0.00440 3.13715 D19 3.13034 0.00026 0.00058 0.01653 0.01711 -3.13573 D20 -0.01125 0.00026 0.00058 0.01653 0.01711 0.00586 D21 0.76979 -0.00028 0.00178 -0.02443 -0.02265 0.74714 D22 -2.37181 -0.00028 0.00178 -0.02443 -0.02265 -2.39446 D23 -2.37181 -0.00028 0.00178 -0.02443 -0.02265 -2.39446 D24 0.76979 -0.00028 0.00178 -0.02443 -0.02265 0.74714 D25 -3.13352 -0.00002 -0.00011 -0.00031 -0.00042 -3.13394 D26 -0.00644 -0.00000 -0.00004 -0.00005 -0.00009 -0.00653 D27 0.00807 -0.00002 -0.00011 -0.00031 -0.00042 0.00765 D28 3.13516 -0.00000 -0.00004 -0.00005 -0.00009 3.13506 D29 -3.13352 -0.00002 -0.00011 -0.00031 -0.00042 -3.13394 D30 -0.00644 -0.00000 -0.00004 -0.00005 -0.00009 -0.00653 D31 0.00807 -0.00002 -0.00011 -0.00031 -0.00042 0.00765 D32 3.13516 -0.00000 -0.00004 -0.00005 -0.00009 3.13506 D33 -0.01623 0.00003 0.00023 0.00061 0.00084 -0.01540 D34 3.13341 0.00001 0.00008 0.00002 0.00009 3.13351 D35 3.13996 0.00002 0.00015 0.00035 0.00050 3.14046 D36 0.00642 -0.00001 -0.00000 -0.00024 -0.00024 0.00618 D37 0.00818 -0.00001 -0.00012 -0.00030 -0.00042 0.00776 D38 -3.13341 -0.00001 -0.00012 -0.00030 -0.00042 -3.13383 D39 -3.14153 0.00001 0.00004 0.00029 0.00033 -3.14120 D40 0.00007 0.00001 0.00004 0.00029 0.00033 0.00039 D41 0.00818 -0.00001 -0.00012 -0.00030 -0.00042 0.00776 D42 -3.14153 0.00001 0.00004 0.00029 0.00033 -3.14120 D43 -3.13341 -0.00001 -0.00012 -0.00030 -0.00042 -3.13383 D44 0.00007 0.00001 0.00004 0.00029 0.00033 0.00039 D45 -0.01623 0.00003 0.00023 0.00061 0.00084 -0.01540 D46 3.13996 0.00002 0.00015 0.00035 0.00050 3.14046 D47 3.13341 0.00001 0.00008 0.00002 0.00009 3.13351 D48 0.00642 -0.00001 -0.00000 -0.00024 -0.00024 0.00618 Item Value Threshold Converged? Maximum Force 0.001041 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.037348 0.001800 NO RMS Displacement 0.009866 0.001200 NO Predicted change in Energy=-4.194844D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004605 -0.041562 0.002124 2 6 0 0.005087 -0.018567 1.502672 3 1 0 0.929107 -0.038553 2.066721 4 6 0 -1.257214 0.019282 1.936141 5 6 0 -2.178581 0.046056 0.751853 6 7 0 -1.350548 0.003328 -0.390617 7 6 0 -1.814275 0.005229 -1.741199 8 6 0 -1.228505 -0.851961 -2.679319 9 6 0 -1.679755 -0.838694 -3.998850 10 6 0 -2.720957 0.008947 -4.381862 11 6 0 -3.306538 0.854720 -3.437904 12 6 0 -2.852030 0.864273 -2.119459 13 1 0 -3.304780 1.520915 -1.385782 14 1 0 -4.117691 1.517580 -3.726803 15 1 0 -3.073853 0.010394 -5.409654 16 1 0 -1.217729 -1.500122 -4.726765 17 1 0 -0.421128 -1.510058 -2.380162 18 8 0 -3.389833 0.084452 0.761758 19 1 0 -1.639836 0.037048 2.948884 20 8 0 0.966434 -0.078935 -0.734213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500724 0.000000 3 H 2.262139 1.082757 0.000000 4 C 2.310045 1.335190 2.190980 0.000000 5 C 2.309994 2.310045 3.375464 1.500724 0.000000 6 N 1.411631 2.328684 3.352177 2.328684 1.411631 7 C 2.519859 3.719320 4.693433 3.719320 2.519859 8 C 3.060628 4.439070 5.276534 4.697058 3.671786 9 C 4.413647 5.811888 6.651130 6.011554 4.858064 10 C 5.162420 6.485354 7.410091 6.485354 5.162420 11 C 4.858064 6.011554 7.002822 5.811888 4.413647 12 C 3.671786 4.697058 5.712809 4.439070 3.060628 13 H 3.914032 4.654932 5.681330 4.181220 2.830727 14 H 5.773141 6.834066 7.839429 6.518908 5.097440 15 H 6.226311 7.567098 8.480700 7.567098 6.226311 16 H 5.097440 6.518908 7.273000 6.834066 5.773141 17 H 2.830727 4.181220 4.874754 4.654932 3.914032 18 O 3.480680 3.476356 4.513458 2.435464 1.211901 19 H 3.375464 2.190980 2.717240 1.082757 2.262139 20 O 1.211901 2.435464 2.801474 3.476356 3.480680 6 7 8 9 10 6 N 0.000000 7 C 1.427977 0.000000 8 C 2.446338 1.399275 0.000000 9 C 3.719775 2.413978 1.394620 0.000000 10 C 4.219964 2.791987 2.422237 1.396172 0.000000 11 C 3.719775 2.413978 2.794000 2.414277 1.396172 12 C 2.446338 1.399275 2.427907 2.794000 2.422237 13 H 2.666917 2.155279 3.408034 3.877703 3.406375 14 H 4.591316 3.396403 3.880637 3.401407 2.157763 15 H 5.306653 3.878677 3.406420 2.157505 1.086690 16 H 4.591316 3.396403 2.147618 1.086653 2.157763 17 H 2.666917 2.155279 1.083717 2.157550 3.406375 18 O 2.343764 2.958623 4.170038 5.141979 5.187477 19 H 3.352177 4.693433 5.712809 7.002822 7.410091 20 O 2.343764 2.958623 3.032946 4.270527 5.187477 11 12 13 14 15 11 C 0.000000 12 C 1.394620 0.000000 13 H 2.157550 1.083717 0.000000 14 H 1.086653 2.147618 2.478148 0.000000 15 H 2.157505 3.406420 4.304248 2.488613 0.000000 16 H 3.401407 3.880637 4.964334 4.303049 2.488613 17 H 3.877703 3.408034 4.300121 4.964334 4.304248 18 O 4.270527 3.032946 2.585070 4.767684 6.179940 19 H 6.651130 5.276534 4.874754 7.273000 8.480700 20 O 5.141979 4.170038 4.607313 6.111693 6.179940 16 17 18 19 20 16 H 0.000000 17 H 2.478148 0.000000 18 O 6.111693 4.607313 0.000000 19 H 7.839429 5.681330 2.801474 0.000000 20 O 4.767684 2.585070 4.608870 4.513458 0.000000 Stoichiometry C10H7NO2 Framework group C2[C2(HCCN),X(C8H6O2)] Deg. of freedom 26 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011074 -1.154944 1.574812 2 6 0 -0.000000 -0.667595 2.994157 3 1 0 0.000713 -1.358620 3.827732 4 6 0 0.000000 0.667595 2.994157 5 6 0 0.011074 1.154944 1.574812 6 7 0 -0.000000 -0.000000 0.763219 7 6 0 0.000000 0.000000 -0.664757 8 6 0 -0.833431 -0.882652 -1.360665 9 6 0 -0.821978 -0.884045 -2.755238 10 6 0 0.000000 0.000000 -3.456744 11 6 0 0.821978 0.884045 -2.755238 12 6 0 0.833431 0.882652 -1.360665 13 1 0 1.471645 1.567489 -0.814655 14 1 0 1.464768 1.575916 -3.292779 15 1 0 0.000000 0.000000 -4.543434 16 1 0 -1.464768 -1.575916 -3.292779 17 1 0 -1.471645 -1.567489 -0.814655 18 8 0 0.016377 2.304377 1.190782 19 1 0 -0.000713 1.358620 3.827732 20 8 0 -0.016377 -2.304377 1.190782 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6553407 0.6244108 0.4814391 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted cartesian basis functions of B symmetry. There are 110 symmetry adapted basis functions of A symmetry. There are 99 symmetry adapted basis functions of B symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 725.1503507171 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 209 RedAO= T EigKep= 4.65D-04 NBF= 110 99 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 110 99 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128779/Gau-185149.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001066 Ang= -0.12 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (A) (A) (B) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -590.478800782 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0094 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 -0.000052496 0.002037343 0.000179781 2 6 -0.000238402 -0.000958850 -0.000177571 3 1 -0.000172380 -0.000133473 -0.000111559 4 6 0.000079868 0.000959500 -0.000284150 5 6 0.000150099 -0.002037743 0.000104483 6 7 -0.000075610 0.000000310 -0.000220211 7 6 -0.000038216 0.000000157 -0.000111303 8 6 0.000057080 0.000146342 -0.000157984 9 6 -0.000195791 0.000231086 0.000261364 10 6 0.000036077 -0.000000148 0.000105071 11 6 0.000314848 -0.000231574 0.000085383 12 6 -0.000142215 -0.000145993 -0.000089967 13 1 0.000057195 -0.000144959 -0.000214722 14 1 0.000133266 -0.000092892 0.000075510 15 1 0.000064630 -0.000000265 0.000188232 16 1 -0.000058693 0.000092586 0.000141681 17 1 -0.000176907 0.000145450 -0.000133933 18 8 0.000466979 0.000738121 0.000150066 19 1 0.000067608 0.000133903 -0.000193583 20 8 -0.000276939 -0.000738901 0.000403414 ------------------------------------------------------------------- Cartesian Forces: Max 0.002037743 RMS 0.000462283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000605362 RMS 0.000232754 Search for a local minimum. Step number 3 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.38D-05 DEPred=-4.19D-05 R= 3.29D-01 Trust test= 3.29D-01 RLast= 6.92D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00714 0.01120 0.01283 0.01322 0.01527 Eigenvalues --- 0.01877 0.01925 0.02185 0.02202 0.02206 Eigenvalues --- 0.02210 0.02216 0.02217 0.02221 0.02221 Eigenvalues --- 0.02269 0.04852 0.15989 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16030 0.21843 Eigenvalues --- 0.22000 0.22710 0.23483 0.24172 0.24998 Eigenvalues --- 0.25000 0.25000 0.25131 0.31162 0.32647 Eigenvalues --- 0.35607 0.35608 0.35647 0.35867 0.35934 Eigenvalues --- 0.36043 0.36560 0.41467 0.41586 0.42399 Eigenvalues --- 0.42792 0.43239 0.46886 0.47192 0.47233 Eigenvalues --- 0.50340 0.60064 0.97686 1.02331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.74805429D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11865 -0.11865 Iteration 1 RMS(Cart)= 0.01614217 RMS(Int)= 0.00008413 Iteration 2 RMS(Cart)= 0.00011699 RMS(Int)= 0.00000866 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000866 ClnCor: largest displacement from symmetrization is 2.92D-12 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83596 -0.00048 -0.00007 -0.00090 -0.00097 2.83499 R2 2.66760 -0.00020 0.00000 0.00000 0.00001 2.66760 R3 2.29016 -0.00044 0.00018 0.00082 0.00100 2.29116 R4 2.04611 -0.00020 0.00001 -0.00010 -0.00009 2.04602 R5 2.52314 -0.00054 -0.00007 -0.00033 -0.00041 2.52274 R6 2.83596 -0.00048 -0.00007 -0.00090 -0.00097 2.83499 R7 2.04611 -0.00020 0.00001 -0.00010 -0.00009 2.04602 R8 2.66760 -0.00020 0.00000 0.00000 0.00001 2.66760 R9 2.29016 -0.00044 0.00018 0.00082 0.00100 2.29116 R10 2.69848 -0.00016 0.00008 0.00015 0.00024 2.69872 R11 2.64425 -0.00030 0.00008 0.00032 0.00040 2.64465 R12 2.64425 -0.00030 0.00008 0.00032 0.00040 2.64465 R13 2.63545 -0.00045 -0.00004 -0.00036 -0.00041 2.63504 R14 2.04793 -0.00026 -0.00007 -0.00050 -0.00057 2.04736 R15 2.63838 -0.00046 -0.00007 -0.00047 -0.00054 2.63785 R16 2.05348 -0.00018 0.00001 -0.00001 -0.00000 2.05348 R17 2.63838 -0.00046 -0.00007 -0.00047 -0.00054 2.63785 R18 2.05355 -0.00020 0.00001 -0.00006 -0.00005 2.05350 R19 2.63545 -0.00045 -0.00004 -0.00036 -0.00041 2.63504 R20 2.05348 -0.00018 0.00001 -0.00001 -0.00000 2.05348 R21 2.04793 -0.00026 -0.00007 -0.00050 -0.00057 2.04736 A1 1.85251 0.00014 0.00027 0.00131 0.00155 1.85407 A2 2.22400 -0.00025 -0.00016 -0.00109 -0.00128 2.22272 A3 2.20662 0.00012 -0.00011 -0.00008 -0.00022 2.20640 A4 2.11866 -0.00001 0.00010 0.00028 0.00038 2.11904 A5 1.90154 0.00001 -0.00009 -0.00029 -0.00040 1.90114 A6 2.26297 0.00000 -0.00001 0.00005 0.00004 2.26300 A7 1.90154 0.00001 -0.00009 -0.00029 -0.00040 1.90114 A8 2.26297 0.00000 -0.00001 0.00005 0.00004 2.26300 A9 2.11866 -0.00001 0.00010 0.00028 0.00038 2.11904 A10 1.85251 0.00014 0.00027 0.00131 0.00155 1.85407 A11 2.22400 -0.00025 -0.00016 -0.00109 -0.00128 2.22272 A12 2.20662 0.00012 -0.00011 -0.00008 -0.00022 2.20640 A13 1.91655 -0.00031 -0.00038 -0.00183 -0.00219 1.91436 A14 2.18332 0.00015 0.00019 0.00091 0.00110 2.18441 A15 2.18332 0.00015 0.00019 0.00091 0.00110 2.18441 A16 2.09132 0.00004 0.00004 0.00021 0.00025 2.09157 A17 2.09132 0.00004 0.00004 0.00021 0.00025 2.09157 A18 2.10055 -0.00008 -0.00008 -0.00042 -0.00050 2.10005 A19 2.08640 -0.00001 -0.00000 -0.00007 -0.00007 2.08632 A20 2.09302 0.00007 0.00001 0.00024 0.00024 2.09327 A21 2.10368 -0.00006 -0.00000 -0.00017 -0.00017 2.10351 A22 2.10207 0.00010 0.00007 0.00053 0.00060 2.10268 A23 2.08339 -0.00008 -0.00006 -0.00047 -0.00052 2.08286 A24 2.09770 -0.00002 -0.00002 -0.00006 -0.00007 2.09763 A25 2.08873 -0.00008 -0.00006 -0.00049 -0.00055 2.08818 A26 2.09723 0.00004 0.00003 0.00025 0.00028 2.09750 A27 2.09723 0.00004 0.00003 0.00025 0.00028 2.09750 A28 2.10207 0.00010 0.00007 0.00053 0.00060 2.10268 A29 2.09770 -0.00002 -0.00002 -0.00006 -0.00007 2.09763 A30 2.08339 -0.00008 -0.00006 -0.00047 -0.00052 2.08286 A31 2.08640 -0.00001 -0.00000 -0.00007 -0.00007 2.08632 A32 2.09302 0.00007 0.00001 0.00024 0.00024 2.09327 A33 2.10368 -0.00006 -0.00000 -0.00017 -0.00017 2.10351 D1 -3.13502 -0.00024 0.00065 -0.00395 -0.00330 -3.13832 D2 0.01284 -0.00050 0.00151 -0.01029 -0.00878 0.00406 D3 -0.00387 0.00038 -0.00194 0.01095 0.00900 0.00514 D4 -3.13920 0.00012 -0.00108 0.00461 0.00353 -3.13567 D5 -0.00444 0.00017 -0.00052 0.00356 0.00304 -0.00140 D6 3.13715 0.00017 -0.00052 0.00356 0.00304 3.14019 D7 -3.13573 -0.00044 0.00203 -0.01114 -0.00911 3.13835 D8 0.00586 -0.00044 0.00203 -0.01114 -0.00911 -0.00325 D9 -0.01560 0.00061 -0.00184 0.01252 0.01068 -0.00493 D10 3.13294 0.00032 -0.00088 0.00548 0.00460 3.13754 D11 3.13294 0.00032 -0.00088 0.00548 0.00460 3.13754 D12 -0.00171 0.00003 0.00008 -0.00155 -0.00147 -0.00318 D13 0.01284 -0.00050 0.00151 -0.01029 -0.00878 0.00406 D14 -3.13920 0.00012 -0.00108 0.00461 0.00353 -3.13567 D15 -3.13502 -0.00024 0.00065 -0.00395 -0.00330 -3.13832 D16 -0.00387 0.00038 -0.00194 0.01095 0.00900 0.00514 D17 -0.00444 0.00017 -0.00052 0.00356 0.00304 -0.00140 D18 3.13715 0.00017 -0.00052 0.00356 0.00304 3.14019 D19 -3.13573 -0.00044 0.00203 -0.01114 -0.00911 3.13835 D20 0.00586 -0.00044 0.00203 -0.01114 -0.00911 -0.00325 D21 0.74714 -0.00020 -0.00269 -0.02024 -0.02293 0.72421 D22 -2.39446 -0.00020 -0.00269 -0.02024 -0.02293 -2.41738 D23 -2.39446 -0.00020 -0.00269 -0.02024 -0.02293 -2.41738 D24 0.74714 -0.00020 -0.00269 -0.02024 -0.02293 0.72421 D25 -3.13394 -0.00001 -0.00005 -0.00027 -0.00032 -3.13426 D26 -0.00653 -0.00001 -0.00001 -0.00018 -0.00020 -0.00672 D27 0.00765 -0.00001 -0.00005 -0.00027 -0.00032 0.00733 D28 3.13506 -0.00001 -0.00001 -0.00018 -0.00020 3.13487 D29 -3.13394 -0.00001 -0.00005 -0.00027 -0.00032 -3.13426 D30 -0.00653 -0.00001 -0.00001 -0.00018 -0.00020 -0.00672 D31 0.00765 -0.00001 -0.00005 -0.00027 -0.00032 0.00733 D32 3.13506 -0.00001 -0.00001 -0.00018 -0.00020 3.13487 D33 -0.01540 0.00001 0.00010 0.00053 0.00063 -0.01477 D34 3.13351 0.00000 0.00001 0.00011 0.00012 3.13363 D35 3.14046 0.00001 0.00006 0.00044 0.00050 3.14097 D36 0.00618 0.00000 -0.00003 0.00002 -0.00000 0.00618 D37 0.00776 -0.00001 -0.00005 -0.00027 -0.00032 0.00745 D38 -3.13383 -0.00001 -0.00005 -0.00027 -0.00032 -3.13414 D39 -3.14120 0.00000 0.00004 0.00015 0.00019 -3.14100 D40 0.00039 0.00000 0.00004 0.00015 0.00019 0.00059 D41 0.00776 -0.00001 -0.00005 -0.00027 -0.00032 0.00745 D42 -3.14120 0.00000 0.00004 0.00015 0.00019 -3.14100 D43 -3.13383 -0.00001 -0.00005 -0.00027 -0.00032 -3.13414 D44 0.00039 0.00000 0.00004 0.00015 0.00019 0.00059 D45 -0.01540 0.00001 0.00010 0.00053 0.00063 -0.01477 D46 3.14046 0.00001 0.00006 0.00044 0.00050 3.14097 D47 3.13351 0.00000 0.00001 0.00011 0.00012 3.13363 D48 0.00618 0.00000 -0.00003 0.00002 -0.00000 0.00618 Item Value Threshold Converged? Maximum Force 0.000605 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.066940 0.001800 NO RMS Displacement 0.016142 0.001200 NO Predicted change in Energy=-3.384288D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003538 -0.054824 0.003533 2 6 0 0.004797 -0.030631 1.503549 3 1 0 0.928387 -0.062496 2.067660 4 6 0 -1.256436 0.031343 1.936685 5 6 0 -2.176862 0.059315 0.752342 6 7 0 -1.350634 0.003328 -0.390867 7 6 0 -1.814402 0.005230 -1.741569 8 6 0 -1.219555 -0.842125 -2.683223 9 6 0 -1.671416 -0.828803 -4.002316 10 6 0 -2.721208 0.008948 -4.382594 11 6 0 -3.315257 0.844830 -3.435541 12 6 0 -2.861499 0.854439 -2.117066 13 1 0 -3.321622 1.503319 -1.381518 14 1 0 -4.133444 1.500131 -3.721835 15 1 0 -3.074096 0.010395 -5.410362 16 1 0 -1.202232 -1.482673 -4.732477 17 1 0 -0.405203 -1.492458 -2.387098 18 8 0 -3.387730 0.119870 0.763027 19 1 0 -1.638671 0.060989 2.949243 20 8 0 0.965524 -0.114358 -0.732009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500212 0.000000 3 H 2.261863 1.082707 0.000000 4 C 2.309121 1.334975 2.190756 0.000000 5 C 2.308221 2.309121 3.374532 1.500212 0.000000 6 N 1.411635 2.329626 3.353002 2.329626 1.411635 7 C 2.520692 3.720425 4.694433 3.720425 2.520692 8 C 3.055233 4.436960 5.271846 4.701899 3.678605 9 C 4.410367 5.810449 6.647617 6.015297 4.863229 10 C 5.163953 6.486859 7.411506 6.486859 5.163953 11 C 4.863229 6.015297 7.008350 5.810449 4.410367 12 C 3.678605 4.701899 5.719785 4.436960 3.055233 13 H 3.924647 4.662796 5.693081 4.176383 2.819393 14 H 5.780213 6.839071 7.847431 6.515624 5.091406 15 H 6.227868 7.568582 8.482098 7.568582 6.227868 16 H 5.091406 6.515624 7.266243 6.839071 5.780213 17 H 2.819393 4.176383 4.864990 4.662796 3.924647 18 O 3.479662 3.475667 4.512670 2.434691 1.212428 19 H 3.374532 2.190756 2.717025 1.082707 2.261863 20 O 1.212428 2.434691 2.800395 3.475667 3.479662 6 7 8 9 10 6 N 0.000000 7 C 1.428103 0.000000 8 C 2.446807 1.399488 0.000000 9 C 3.719933 2.413925 1.394404 0.000000 10 C 4.220472 2.792369 2.422221 1.395888 0.000000 11 C 3.719933 2.413925 2.793523 2.413399 1.395888 12 C 2.446807 1.399488 2.427930 2.793523 2.422221 13 H 2.667612 2.155370 3.407966 3.876926 3.405892 14 H 4.591273 3.396194 3.880158 3.400615 2.157461 15 H 5.307136 3.879033 3.406377 2.157396 1.086664 16 H 4.591273 3.396194 2.147101 1.086652 2.157461 17 H 2.667612 2.155370 1.083416 2.157002 3.405892 18 O 2.344102 2.959983 4.183665 5.153078 5.189795 19 H 3.353002 4.694433 5.719785 7.008350 7.411506 20 O 2.344102 2.959983 3.018517 4.261313 5.189795 11 12 13 14 15 11 C 0.000000 12 C 1.394404 0.000000 13 H 2.157002 1.083416 0.000000 14 H 1.086652 2.147101 2.477125 0.000000 15 H 2.157396 3.406377 4.303682 2.488504 0.000000 16 H 3.400615 3.880158 4.963556 4.302385 2.488504 17 H 3.876926 3.407966 4.300159 4.963556 4.303682 18 O 4.261313 3.018517 2.552915 4.751336 6.182320 19 H 6.647617 5.271846 4.864990 7.266243 8.482098 20 O 5.153078 4.183665 4.627997 6.127406 6.182320 16 17 18 19 20 16 H 0.000000 17 H 2.477125 0.000000 18 O 6.127406 4.627997 0.000000 19 H 7.847431 5.693081 2.800395 0.000000 20 O 4.751336 2.552915 4.608775 4.512670 0.000000 Stoichiometry C10H7NO2 Framework group C2[C2(HCCN),X(C8H6O2)] Deg. of freedom 26 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003496 -1.154105 1.575571 2 6 0 0.000000 -0.667487 2.994664 3 1 0 0.001325 -1.358512 3.828174 4 6 0 -0.000000 0.667487 2.994664 5 6 0 0.003496 1.154105 1.575571 6 7 0 0.000000 0.000000 0.762710 7 6 0 -0.000000 -0.000000 -0.665393 8 6 0 -0.807054 -0.906849 -1.361709 9 6 0 -0.795555 -0.907313 -2.756066 10 6 0 -0.000000 -0.000000 -3.457763 11 6 0 0.795555 0.907313 -2.756066 12 6 0 0.807054 0.906849 -1.361709 13 1 0 1.424670 1.610329 -0.816312 14 1 0 1.417827 1.617837 -3.293417 15 1 0 -0.000000 -0.000000 -4.544427 16 1 0 -1.417827 -1.617837 -3.293417 17 1 0 -1.424670 -1.610329 -0.816312 18 8 0 0.010149 2.304365 1.192374 19 1 0 -0.001325 1.358512 3.828174 20 8 0 -0.010149 -2.304365 1.192374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6558160 0.6256006 0.4802786 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted cartesian basis functions of B symmetry. There are 110 symmetry adapted basis functions of A symmetry. There are 99 symmetry adapted basis functions of B symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 725.2225806111 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 209 RedAO= T EigKep= 4.65D-04 NBF= 110 99 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 110 99 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128779/Gau-185149.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999983 0.000000 0.000000 -0.005840 Ang= -0.67 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (A) (A) (B) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -590.478838025 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0094 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 0.000710218 -0.000012056 -0.000636714 2 6 -0.000184903 -0.000063391 -0.000132462 3 1 -0.000123983 -0.000011238 -0.000150026 4 6 0.000064589 0.000063885 -0.000217946 5 6 -0.000951535 0.000013046 -0.000066109 6 7 0.000072881 -0.000000299 0.000212263 7 6 -0.000048154 0.000000197 -0.000140247 8 6 -0.000026140 0.000088486 0.000033910 9 6 -0.000061945 0.000095551 0.000104692 10 6 -0.000010464 0.000000043 -0.000030476 11 6 0.000113108 -0.000095760 0.000044318 12 6 0.000041380 -0.000088549 0.000010477 13 1 0.000015476 -0.000103535 -0.000185813 14 1 0.000128153 -0.000073327 0.000068250 15 1 0.000058789 -0.000000241 0.000171220 16 1 -0.000059134 0.000073044 0.000132762 17 1 -0.000126265 0.000103989 -0.000136854 18 8 0.001057171 -0.000028256 0.000259235 19 1 0.000005684 0.000011723 -0.000194515 20 8 -0.000674926 0.000026688 0.000854034 ------------------------------------------------------------------- Cartesian Forces: Max 0.001057171 RMS 0.000279759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001054938 RMS 0.000192171 Search for a local minimum. Step number 4 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.72D-05 DEPred=-3.38D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.50D-02 DXNew= 5.0454D-01 1.6486D-01 Trust test= 1.10D+00 RLast= 5.50D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00562 0.01121 0.01282 0.01327 0.01526 Eigenvalues --- 0.01877 0.01925 0.02185 0.02202 0.02206 Eigenvalues --- 0.02210 0.02216 0.02216 0.02221 0.02221 Eigenvalues --- 0.02269 0.04896 0.15968 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16094 0.21716 Eigenvalues --- 0.22000 0.22711 0.23426 0.23969 0.25000 Eigenvalues --- 0.25000 0.25000 0.27001 0.31160 0.32277 Eigenvalues --- 0.35607 0.35608 0.35680 0.35867 0.35884 Eigenvalues --- 0.36043 0.36278 0.41491 0.41591 0.42576 Eigenvalues --- 0.42790 0.43235 0.46886 0.47210 0.47233 Eigenvalues --- 0.49037 0.58709 1.02331 1.07039 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.00387985D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.36685 -0.16844 -0.19841 Iteration 1 RMS(Cart)= 0.00786432 RMS(Int)= 0.00001774 Iteration 2 RMS(Cart)= 0.00002692 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000180 ClnCor: largest displacement from symmetrization is 7.01D-12 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83499 -0.00038 -0.00047 -0.00098 -0.00145 2.83354 R2 2.66760 -0.00003 0.00001 0.00013 0.00013 2.66774 R3 2.29116 -0.00105 0.00066 -0.00126 -0.00060 2.29056 R4 2.04602 -0.00018 -0.00003 -0.00044 -0.00047 2.04555 R5 2.52274 -0.00031 -0.00026 -0.00023 -0.00049 2.52224 R6 2.83499 -0.00038 -0.00047 -0.00098 -0.00145 2.83354 R7 2.04602 -0.00018 -0.00003 -0.00044 -0.00047 2.04555 R8 2.66760 -0.00003 0.00001 0.00013 0.00013 2.66774 R9 2.29116 -0.00105 0.00066 -0.00126 -0.00060 2.29056 R10 2.69872 -0.00008 0.00023 -0.00027 -0.00004 2.69868 R11 2.64465 -0.00024 0.00028 -0.00049 -0.00021 2.64444 R12 2.64465 -0.00024 0.00028 -0.00049 -0.00021 2.64444 R13 2.63504 -0.00026 -0.00022 -0.00030 -0.00052 2.63452 R14 2.04736 -0.00019 -0.00033 -0.00034 -0.00067 2.04669 R15 2.63785 -0.00026 -0.00031 -0.00025 -0.00056 2.63729 R16 2.05348 -0.00016 0.00002 -0.00038 -0.00036 2.05311 R17 2.63785 -0.00026 -0.00031 -0.00025 -0.00056 2.63729 R18 2.05350 -0.00018 0.00000 -0.00044 -0.00044 2.05306 R19 2.63504 -0.00026 -0.00022 -0.00030 -0.00052 2.63452 R20 2.05348 -0.00016 0.00002 -0.00038 -0.00036 2.05311 R21 2.04736 -0.00019 -0.00033 -0.00034 -0.00067 2.04669 A1 1.85407 -0.00009 0.00102 -0.00096 0.00006 1.85412 A2 2.22272 -0.00026 -0.00074 -0.00079 -0.00154 2.22118 A3 2.20640 0.00035 -0.00026 0.00175 0.00148 2.20788 A4 2.11904 -0.00011 0.00031 -0.00082 -0.00051 2.11853 A5 1.90114 0.00009 -0.00030 0.00048 0.00018 1.90132 A6 2.26300 0.00002 -0.00001 0.00034 0.00033 2.26334 A7 1.90114 0.00009 -0.00030 0.00048 0.00018 1.90132 A8 2.26300 0.00002 -0.00001 0.00034 0.00033 2.26334 A9 2.11904 -0.00011 0.00031 -0.00082 -0.00051 2.11853 A10 1.85407 -0.00009 0.00102 -0.00096 0.00006 1.85412 A11 2.22272 -0.00026 -0.00074 -0.00079 -0.00154 2.22118 A12 2.20640 0.00035 -0.00026 0.00175 0.00148 2.20788 A13 1.91436 -0.00000 -0.00143 0.00097 -0.00046 1.91389 A14 2.18441 0.00000 0.00072 -0.00048 0.00023 2.18465 A15 2.18441 0.00000 0.00072 -0.00048 0.00023 2.18465 A16 2.09157 0.00003 0.00016 0.00005 0.00020 2.09177 A17 2.09157 0.00003 0.00016 0.00005 0.00020 2.09177 A18 2.10005 -0.00006 -0.00031 -0.00009 -0.00041 2.09964 A19 2.08632 0.00002 -0.00003 0.00008 0.00005 2.08637 A20 2.09327 0.00008 0.00010 0.00050 0.00060 2.09387 A21 2.10351 -0.00009 -0.00006 -0.00058 -0.00065 2.10286 A22 2.10268 0.00005 0.00035 0.00011 0.00045 2.10313 A23 2.08286 -0.00006 -0.00029 -0.00024 -0.00053 2.08234 A24 2.09763 0.00001 -0.00006 0.00013 0.00007 2.09770 A25 2.08818 -0.00008 -0.00030 -0.00028 -0.00058 2.08760 A26 2.09750 0.00004 0.00015 0.00014 0.00029 2.09779 A27 2.09750 0.00004 0.00015 0.00014 0.00029 2.09779 A28 2.10268 0.00005 0.00035 0.00011 0.00045 2.10313 A29 2.09763 0.00001 -0.00006 0.00013 0.00007 2.09770 A30 2.08286 -0.00006 -0.00029 -0.00024 -0.00053 2.08234 A31 2.08632 0.00002 -0.00003 0.00008 0.00005 2.08637 A32 2.09327 0.00008 0.00010 0.00050 0.00060 2.09387 A33 2.10351 -0.00009 -0.00006 -0.00058 -0.00065 2.10286 D1 -3.13832 -0.00002 -0.00013 -0.00025 -0.00038 -3.13871 D2 0.00406 -0.00003 -0.00069 -0.00052 -0.00122 0.00284 D3 0.00514 0.00001 0.00006 -0.00037 -0.00031 0.00482 D4 -3.13567 -0.00001 -0.00051 -0.00064 -0.00115 -3.13682 D5 -0.00140 0.00001 0.00024 0.00018 0.00042 -0.00098 D6 3.14019 0.00001 0.00024 0.00018 0.00042 3.14061 D7 3.13835 -0.00002 0.00005 0.00029 0.00035 3.13869 D8 -0.00325 -0.00002 0.00005 0.00029 0.00035 -0.00290 D9 -0.00493 0.00004 0.00085 0.00063 0.00148 -0.00345 D10 3.13754 0.00002 0.00022 0.00033 0.00055 3.13809 D11 3.13754 0.00002 0.00022 0.00033 0.00055 3.13809 D12 -0.00318 -0.00000 -0.00040 0.00003 -0.00037 -0.00355 D13 0.00406 -0.00003 -0.00069 -0.00052 -0.00122 0.00284 D14 -3.13567 -0.00001 -0.00051 -0.00064 -0.00115 -3.13682 D15 -3.13832 -0.00002 -0.00013 -0.00025 -0.00038 -3.13871 D16 0.00514 0.00001 0.00006 -0.00037 -0.00031 0.00482 D17 -0.00140 0.00001 0.00024 0.00018 0.00042 -0.00098 D18 3.14019 0.00001 0.00024 0.00018 0.00042 3.14061 D19 3.13835 -0.00002 0.00005 0.00029 0.00035 3.13869 D20 -0.00325 -0.00002 0.00005 0.00029 0.00035 -0.00290 D21 0.72421 -0.00007 -0.01291 -0.00003 -0.01294 0.71127 D22 -2.41738 -0.00007 -0.01291 -0.00003 -0.01294 -2.43032 D23 -2.41738 -0.00007 -0.01291 -0.00003 -0.01294 -2.43032 D24 0.72421 -0.00007 -0.01291 -0.00003 -0.01294 0.71127 D25 -3.13426 -0.00000 -0.00020 -0.00002 -0.00022 -3.13447 D26 -0.00672 -0.00001 -0.00009 -0.00039 -0.00048 -0.00720 D27 0.00733 -0.00000 -0.00020 -0.00002 -0.00022 0.00712 D28 3.13487 -0.00001 -0.00009 -0.00039 -0.00048 3.13439 D29 -3.13426 -0.00000 -0.00020 -0.00002 -0.00022 -3.13447 D30 -0.00672 -0.00001 -0.00009 -0.00039 -0.00048 -0.00720 D31 0.00733 -0.00000 -0.00020 -0.00002 -0.00022 0.00712 D32 3.13487 -0.00001 -0.00009 -0.00039 -0.00048 3.13439 D33 -0.01477 0.00001 0.00040 0.00003 0.00043 -0.01434 D34 3.13363 0.00001 0.00006 0.00028 0.00035 3.13397 D35 3.14097 0.00001 0.00028 0.00040 0.00069 -3.14153 D36 0.00618 0.00001 -0.00005 0.00065 0.00060 0.00678 D37 0.00745 -0.00000 -0.00020 -0.00002 -0.00022 0.00723 D38 -3.13414 -0.00000 -0.00020 -0.00002 -0.00022 -3.13436 D39 -3.14100 -0.00000 0.00014 -0.00027 -0.00014 -3.14114 D40 0.00059 -0.00000 0.00014 -0.00027 -0.00014 0.00045 D41 0.00745 -0.00000 -0.00020 -0.00002 -0.00022 0.00723 D42 -3.14100 -0.00000 0.00014 -0.00027 -0.00014 -3.14114 D43 -3.13414 -0.00000 -0.00020 -0.00002 -0.00022 -3.13436 D44 0.00059 -0.00000 0.00014 -0.00027 -0.00014 0.00045 D45 -0.01477 0.00001 0.00040 0.00003 0.00043 -0.01434 D46 3.14097 0.00001 0.00028 0.00040 0.00069 -3.14153 D47 3.13363 0.00001 0.00006 0.00028 0.00035 3.13397 D48 0.00618 0.00001 -0.00005 0.00065 0.00060 0.00678 Item Value Threshold Converged? Maximum Force 0.001055 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.031486 0.001800 NO RMS Displacement 0.007864 0.001200 NO Predicted change in Energy=-5.021213D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003061 -0.063325 0.003941 2 6 0 0.004222 -0.036151 1.503137 3 1 0 0.927531 -0.073593 2.066891 4 6 0 -1.256230 0.036865 1.936021 5 6 0 -2.176227 0.067816 0.752392 6 7 0 -1.350655 0.003328 -0.390930 7 6 0 -1.814417 0.005230 -1.741611 8 6 0 -1.215345 -0.837122 -2.684912 9 6 0 -1.667501 -0.823833 -4.003614 10 6 0 -2.721262 0.008948 -4.382749 11 6 0 -3.319147 0.839860 -3.434173 12 6 0 -2.865863 0.849436 -2.115826 13 1 0 -3.330075 1.494331 -1.379865 14 1 0 -4.140428 1.491626 -3.718946 15 1 0 -3.074074 0.010395 -5.410296 16 1 0 -1.194939 -1.474169 -4.734466 17 1 0 -0.397510 -1.483466 -2.390965 18 8 0 -3.386322 0.136526 0.765013 19 1 0 -1.638458 0.072089 2.948138 20 8 0 0.965619 -0.131020 -0.729619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499443 0.000000 3 H 2.260644 1.082460 0.000000 4 C 2.308416 1.334713 2.190466 0.000000 5 C 2.307958 2.308416 3.373606 1.499443 0.000000 6 N 1.411706 2.329107 3.352153 2.329107 1.411706 7 C 2.520888 3.719886 4.693525 3.719886 2.520888 8 C 3.051754 4.434935 5.268256 4.703036 3.682019 9 C 4.407907 5.808563 6.644402 6.015747 4.865535 10 C 5.164321 6.486444 7.410692 6.486444 5.164321 11 C 4.865535 6.015747 7.009306 5.808563 4.407907 12 C 3.682019 4.703036 5.721620 4.434935 3.051754 13 H 3.930777 4.666006 5.697870 4.173744 2.812976 14 H 5.783274 6.839764 7.849205 6.512570 5.087060 15 H 6.228014 7.567934 8.481050 7.567934 6.228014 16 H 5.087060 6.512570 7.261194 6.839764 5.783274 17 H 2.812976 4.173744 4.859625 4.666006 3.930777 18 O 3.479524 3.474253 4.510916 2.432793 1.212110 19 H 3.373606 2.190466 2.717006 1.082460 2.260644 20 O 1.212110 2.432793 2.797358 3.474253 3.479524 6 7 8 9 10 6 N 0.000000 7 C 1.428082 0.000000 8 C 2.446839 1.399378 0.000000 9 C 3.719687 2.413625 1.394130 0.000000 10 C 4.220571 2.792488 2.422039 1.395592 0.000000 11 C 3.719687 2.413625 2.792784 2.412482 1.395592 12 C 2.446839 1.399378 2.427457 2.792784 2.422039 13 H 2.668180 2.155343 3.407478 3.875835 3.405045 14 H 4.590594 3.395519 3.879227 3.399669 2.157082 15 H 5.307001 3.878919 3.406006 2.157113 1.086430 16 H 4.590594 3.395519 2.146373 1.086461 2.157082 17 H 2.668180 2.155343 1.083061 2.156069 3.405045 18 O 2.344757 2.961637 4.190837 5.159112 5.192113 19 H 3.352153 4.693525 5.721620 7.009306 7.410692 20 O 2.344757 2.961637 3.013031 4.258210 5.192113 11 12 13 14 15 11 C 0.000000 12 C 1.394130 0.000000 13 H 2.156069 1.083061 0.000000 14 H 1.086461 2.146373 2.475475 0.000000 15 H 2.157113 3.406006 4.302555 2.488338 0.000000 16 H 3.399669 3.879227 4.962272 4.301526 2.488338 17 H 3.875835 3.407478 4.299947 4.962272 4.302555 18 O 4.258210 3.013031 2.539154 4.744561 6.184485 19 H 6.644402 5.268256 4.859625 7.261194 8.481050 20 O 5.159112 4.190837 4.638704 6.135207 6.184485 16 17 18 19 20 16 H 0.000000 17 H 2.475475 0.000000 18 O 6.135207 4.638704 0.000000 19 H 7.849205 5.697870 2.797358 0.000000 20 O 4.744561 2.539154 4.609219 4.510916 0.000000 Stoichiometry C10H7NO2 Framework group C2[C2(HCCN),X(C8H6O2)] Deg. of freedom 26 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002445 -1.153977 1.575528 2 6 0 0.000000 -0.667357 2.993810 3 1 0 0.001479 -1.358502 3.826898 4 6 0 -0.000000 0.667357 2.993810 5 6 0 0.002445 1.153977 1.575528 6 7 0 0.000000 0.000000 0.762359 7 6 0 -0.000000 -0.000000 -0.665724 8 6 0 -0.794263 -0.917760 -1.362231 9 6 0 -0.782814 -0.917725 -2.756314 10 6 0 -0.000000 -0.000000 -3.458212 11 6 0 0.782814 0.917725 -2.756314 12 6 0 0.794263 0.917760 -1.362231 13 1 0 1.401823 1.630116 -0.817768 14 1 0 1.395457 1.636606 -3.293226 15 1 0 -0.000000 -0.000000 -4.544642 16 1 0 -1.395457 -1.636606 -3.293226 17 1 0 -1.401823 -1.630116 -0.817768 18 8 0 0.007710 2.304597 1.194402 19 1 0 -0.001479 1.358502 3.826898 20 8 0 -0.007710 -2.304597 1.194402 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6559452 0.6262886 0.4797797 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted cartesian basis functions of B symmetry. There are 110 symmetry adapted basis functions of A symmetry. There are 99 symmetry adapted basis functions of B symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 725.3374830467 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 209 RedAO= T EigKep= 4.64D-04 NBF= 110 99 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 110 99 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128779/Gau-185149.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000000 -0.000000 -0.002577 Ang= -0.30 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (A) (A) (B) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -590.478843416 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0094 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 0.000410403 -0.000038919 -0.000310526 2 6 -0.000080132 0.000013299 0.000118163 3 1 0.000013797 -0.000006454 -0.000035069 4 6 0.000135805 -0.000013527 0.000043982 5 6 -0.000514560 0.000039346 0.000007174 6 7 -0.000033034 0.000000135 -0.000096209 7 6 -0.000000908 0.000000004 -0.000002645 8 6 -0.000023110 0.000036150 0.000051988 9 6 0.000007237 0.000001330 -0.000021088 10 6 -0.000019994 0.000000082 -0.000058231 11 6 -0.000018666 -0.000001283 -0.000012197 12 6 0.000050140 -0.000036261 0.000026736 13 1 -0.000024127 0.000005528 -0.000033268 14 1 0.000014374 0.000003310 0.000014363 15 1 0.000007619 -0.000000031 0.000022191 16 1 -0.000002522 -0.000003359 0.000020155 17 1 -0.000001402 -0.000005423 -0.000041086 18 8 0.000454553 -0.000027057 0.000025407 19 1 -0.000032424 0.000006531 -0.000019181 20 8 -0.000343050 0.000026600 0.000299342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514560 RMS 0.000130502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000455068 RMS 0.000068210 Search for a local minimum. Step number 5 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.39D-06 DEPred=-5.02D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-02 DXNew= 5.0454D-01 7.9677D-02 Trust test= 1.07D+00 RLast= 2.66D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00538 0.01121 0.01282 0.01326 0.01526 Eigenvalues --- 0.01877 0.01925 0.02185 0.02202 0.02206 Eigenvalues --- 0.02210 0.02216 0.02216 0.02220 0.02221 Eigenvalues --- 0.02271 0.04885 0.15741 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16046 0.21554 Eigenvalues --- 0.22000 0.22711 0.23159 0.23961 0.25000 Eigenvalues --- 0.25000 0.25000 0.27556 0.31159 0.33465 Eigenvalues --- 0.35604 0.35608 0.35660 0.35867 0.35878 Eigenvalues --- 0.36043 0.36311 0.41545 0.41864 0.42561 Eigenvalues --- 0.42786 0.43234 0.46886 0.47195 0.47233 Eigenvalues --- 0.50698 0.59726 0.97053 1.02331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-7.67225339D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16010 -0.16273 0.00244 0.00019 Iteration 1 RMS(Cart)= 0.00123000 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.24D-11 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83354 0.00006 -0.00023 0.00035 0.00012 2.83365 R2 2.66774 0.00008 0.00002 0.00021 0.00023 2.66797 R3 2.29056 -0.00046 -0.00010 -0.00037 -0.00047 2.29009 R4 2.04555 -0.00001 -0.00007 0.00004 -0.00003 2.04552 R5 2.52224 -0.00007 -0.00008 -0.00009 -0.00017 2.52208 R6 2.83354 0.00006 -0.00023 0.00035 0.00012 2.83365 R7 2.04555 -0.00001 -0.00007 0.00004 -0.00003 2.04552 R8 2.66774 0.00008 0.00002 0.00021 0.00023 2.66797 R9 2.29056 -0.00046 -0.00010 -0.00037 -0.00047 2.29009 R10 2.69868 0.00003 -0.00001 0.00012 0.00011 2.69879 R11 2.64444 -0.00001 -0.00003 0.00003 -0.00001 2.64444 R12 2.64444 -0.00001 -0.00003 0.00003 -0.00001 2.64444 R13 2.63452 0.00002 -0.00008 0.00010 0.00002 2.63455 R14 2.04669 -0.00001 -0.00011 0.00004 -0.00007 2.04662 R15 2.63729 -0.00000 -0.00009 0.00006 -0.00003 2.63726 R16 2.05311 -0.00001 -0.00006 0.00001 -0.00004 2.05307 R17 2.63729 -0.00000 -0.00009 0.00006 -0.00003 2.63726 R18 2.05306 -0.00002 -0.00007 -0.00001 -0.00008 2.05297 R19 2.63452 0.00002 -0.00008 0.00010 0.00002 2.63455 R20 2.05311 -0.00001 -0.00006 0.00001 -0.00004 2.05307 R21 2.04669 -0.00001 -0.00011 0.00004 -0.00007 2.04662 A1 1.85412 0.00002 0.00000 0.00014 0.00015 1.85427 A2 2.22118 -0.00004 -0.00024 -0.00006 -0.00031 2.22087 A3 2.20788 0.00003 0.00024 -0.00008 0.00016 2.20804 A4 2.11853 -0.00004 -0.00008 -0.00020 -0.00028 2.11825 A5 1.90132 0.00001 0.00003 -0.00003 0.00000 1.90132 A6 2.26334 0.00003 0.00005 0.00023 0.00028 2.26362 A7 1.90132 0.00001 0.00003 -0.00003 0.00000 1.90132 A8 2.26334 0.00003 0.00005 0.00023 0.00028 2.26362 A9 2.11853 -0.00004 -0.00008 -0.00020 -0.00028 2.11825 A10 1.85412 0.00002 0.00000 0.00014 0.00015 1.85427 A11 2.22118 -0.00004 -0.00024 -0.00006 -0.00031 2.22087 A12 2.20788 0.00003 0.00024 -0.00008 0.00016 2.20804 A13 1.91389 -0.00006 -0.00007 -0.00023 -0.00030 1.91359 A14 2.18465 0.00003 0.00003 0.00012 0.00015 2.18480 A15 2.18465 0.00003 0.00003 0.00012 0.00015 2.18480 A16 2.09177 0.00002 0.00003 0.00009 0.00013 2.09190 A17 2.09177 0.00002 0.00003 0.00009 0.00013 2.09190 A18 2.09964 -0.00004 -0.00006 -0.00019 -0.00025 2.09939 A19 2.08637 0.00003 0.00001 0.00012 0.00013 2.08649 A20 2.09387 0.00003 0.00010 0.00016 0.00026 2.09412 A21 2.10286 -0.00005 -0.00010 -0.00028 -0.00038 2.10248 A22 2.10313 0.00001 0.00007 0.00004 0.00011 2.10324 A23 2.08234 -0.00002 -0.00008 -0.00009 -0.00018 2.08216 A24 2.09770 0.00001 0.00001 0.00005 0.00006 2.09776 A25 2.08760 -0.00004 -0.00009 -0.00013 -0.00022 2.08738 A26 2.09779 0.00002 0.00005 0.00007 0.00011 2.09790 A27 2.09779 0.00002 0.00005 0.00007 0.00011 2.09790 A28 2.10313 0.00001 0.00007 0.00004 0.00011 2.10324 A29 2.09770 0.00001 0.00001 0.00005 0.00006 2.09776 A30 2.08234 -0.00002 -0.00008 -0.00009 -0.00018 2.08216 A31 2.08637 0.00003 0.00001 0.00012 0.00013 2.08649 A32 2.09387 0.00003 0.00010 0.00016 0.00026 2.09412 A33 2.10286 -0.00005 -0.00010 -0.00028 -0.00038 2.10248 D1 -3.13871 -0.00000 -0.00005 -0.00005 -0.00010 -3.13881 D2 0.00284 0.00000 -0.00017 0.00005 -0.00013 0.00271 D3 0.00482 -0.00000 -0.00007 -0.00005 -0.00012 0.00471 D4 -3.13682 -0.00000 -0.00019 0.00005 -0.00014 -3.13696 D5 -0.00098 0.00000 0.00006 -0.00002 0.00004 -0.00094 D6 3.14061 0.00000 0.00006 -0.00002 0.00004 3.14065 D7 3.13869 0.00000 0.00008 -0.00002 0.00006 3.13875 D8 -0.00290 0.00000 0.00008 -0.00002 0.00006 -0.00284 D9 -0.00345 -0.00000 0.00021 -0.00006 0.00015 -0.00329 D10 3.13809 0.00000 0.00008 0.00005 0.00013 3.13822 D11 3.13809 0.00000 0.00008 0.00005 0.00013 3.13822 D12 -0.00355 0.00000 -0.00006 0.00016 0.00010 -0.00345 D13 0.00284 0.00000 -0.00017 0.00005 -0.00013 0.00271 D14 -3.13682 -0.00000 -0.00019 0.00005 -0.00014 -3.13696 D15 -3.13871 -0.00000 -0.00005 -0.00005 -0.00010 -3.13881 D16 0.00482 -0.00000 -0.00007 -0.00005 -0.00012 0.00471 D17 -0.00098 0.00000 0.00006 -0.00002 0.00004 -0.00094 D18 3.14061 0.00000 0.00006 -0.00002 0.00004 3.14065 D19 3.13869 0.00000 0.00008 -0.00002 0.00006 3.13875 D20 -0.00290 0.00000 0.00008 -0.00002 0.00006 -0.00284 D21 0.71127 -0.00001 -0.00201 0.00001 -0.00199 0.70928 D22 -2.43032 -0.00001 -0.00201 0.00001 -0.00199 -2.43232 D23 -2.43032 -0.00001 -0.00201 0.00001 -0.00199 -2.43232 D24 0.71127 -0.00001 -0.00201 0.00001 -0.00199 0.70928 D25 -3.13447 -0.00000 -0.00003 0.00000 -0.00003 -3.13450 D26 -0.00720 -0.00000 -0.00008 -0.00002 -0.00010 -0.00730 D27 0.00712 -0.00000 -0.00003 0.00000 -0.00003 0.00709 D28 3.13439 -0.00000 -0.00008 -0.00002 -0.00010 3.13429 D29 -3.13447 -0.00000 -0.00003 0.00000 -0.00003 -3.13450 D30 -0.00720 -0.00000 -0.00008 -0.00002 -0.00010 -0.00730 D31 0.00712 -0.00000 -0.00003 0.00000 -0.00003 0.00709 D32 3.13439 -0.00000 -0.00008 -0.00002 -0.00010 3.13429 D33 -0.01434 0.00000 0.00007 -0.00001 0.00006 -0.01428 D34 3.13397 0.00000 0.00006 0.00013 0.00018 3.13416 D35 -3.14153 0.00000 0.00011 0.00001 0.00012 -3.14141 D36 0.00678 0.00000 0.00010 0.00015 0.00024 0.00702 D37 0.00723 -0.00000 -0.00003 0.00000 -0.00003 0.00720 D38 -3.13436 -0.00000 -0.00003 0.00000 -0.00003 -3.13439 D39 -3.14114 -0.00000 -0.00002 -0.00013 -0.00015 -3.14129 D40 0.00045 -0.00000 -0.00002 -0.00013 -0.00015 0.00030 D41 0.00723 -0.00000 -0.00003 0.00000 -0.00003 0.00720 D42 -3.14114 -0.00000 -0.00002 -0.00013 -0.00015 -3.14129 D43 -3.13436 -0.00000 -0.00003 0.00000 -0.00003 -3.13439 D44 0.00045 -0.00000 -0.00002 -0.00013 -0.00015 0.00030 D45 -0.01434 0.00000 0.00007 -0.00001 0.00006 -0.01428 D46 -3.14153 0.00000 0.00011 0.00001 0.00012 -3.14141 D47 3.13397 0.00000 0.00006 0.00013 0.00018 3.13416 D48 0.00678 0.00000 0.00010 0.00015 0.00024 0.00702 Item Value Threshold Converged? Maximum Force 0.000455 0.000450 NO RMS Force 0.000068 0.000300 YES Maximum Displacement 0.004785 0.001800 NO RMS Displacement 0.001230 0.001200 NO Predicted change in Energy=-3.836150D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003052 -0.064623 0.004212 2 6 0 0.004239 -0.036964 1.503461 3 1 0 0.927645 -0.075304 2.066962 4 6 0 -1.256044 0.037677 1.936289 5 6 0 -2.176052 0.069114 0.752604 6 7 0 -1.350652 0.003328 -0.390921 7 6 0 -1.814433 0.005230 -1.741658 8 6 0 -1.214783 -0.836304 -2.685316 9 6 0 -1.666977 -0.823041 -4.004018 10 6 0 -2.721372 0.008949 -4.383070 11 6 0 -3.319810 0.839068 -3.434171 12 6 0 -2.866555 0.848619 -2.115801 13 1 0 -3.331598 1.492984 -1.379955 14 1 0 -4.141502 1.490420 -3.718616 15 1 0 -3.074169 0.010395 -5.410575 16 1 0 -1.193888 -1.472963 -4.734862 17 1 0 -0.396362 -1.482118 -2.391968 18 8 0 -3.385825 0.139056 0.765574 19 1 0 -1.638503 0.073799 2.948269 20 8 0 0.965569 -0.133552 -0.728878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499505 0.000000 3 H 2.260515 1.082443 0.000000 4 C 2.308400 1.334625 2.190511 0.000000 5 C 2.307915 2.308400 3.373623 1.499505 0.000000 6 N 1.411829 2.329385 3.352314 2.329385 1.411829 7 C 2.521148 3.720234 4.693726 3.720234 2.521148 8 C 3.051585 4.435179 5.268137 4.703698 3.682813 9 C 4.407958 5.808890 6.644394 6.016389 4.866266 10 C 5.164895 6.487088 7.411163 6.487088 5.164895 11 C 4.866266 6.016389 7.009951 5.808890 4.407958 12 C 3.682813 4.703698 5.722333 4.435179 3.051585 13 H 3.932168 4.667187 5.699291 4.174125 2.812561 14 H 5.784023 6.840332 7.849882 6.512624 5.086738 15 H 6.228550 7.568536 8.481475 7.568536 6.228550 16 H 5.086738 6.512624 7.260796 6.840332 5.784023 17 H 2.812561 4.174125 4.859442 4.667187 3.932168 18 O 3.479317 3.473902 4.510609 2.432451 1.211862 19 H 3.373623 2.190511 2.717361 1.082443 2.260515 20 O 1.211862 2.432451 2.796703 3.473902 3.479317 6 7 8 9 10 6 N 0.000000 7 C 1.428141 0.000000 8 C 2.446976 1.399375 0.000000 9 C 3.719868 2.413721 1.394141 0.000000 10 C 4.220919 2.792778 2.422113 1.395577 0.000000 11 C 3.719868 2.413721 2.792632 2.412299 1.395577 12 C 2.446976 1.399375 2.427275 2.792632 2.422113 13 H 2.668597 2.155466 3.407412 3.875647 3.404914 14 H 4.590624 3.395497 3.879051 3.399533 2.157087 15 H 5.307305 3.879165 3.406061 2.157130 1.086386 16 H 4.590624 3.395497 2.146255 1.086437 2.157087 17 H 2.668597 2.155466 1.083024 2.155818 3.404914 18 O 2.344745 2.961991 4.192063 5.160336 5.192972 19 H 3.352314 4.693726 5.722333 7.009951 7.411163 20 O 2.344745 2.961991 3.012548 4.258196 5.192972 11 12 13 14 15 11 C 0.000000 12 C 1.394141 0.000000 13 H 2.155818 1.083024 0.000000 14 H 1.086437 2.146255 2.474931 0.000000 15 H 2.157130 3.406061 4.302352 2.488453 0.000000 16 H 3.399533 3.879051 4.962061 4.301490 2.488453 17 H 3.875647 3.407412 4.300118 4.962061 4.302352 18 O 4.258196 3.012548 2.537589 4.743963 6.185345 19 H 6.644394 5.268137 4.859442 7.260796 8.481475 20 O 5.160336 4.192063 4.640600 6.136610 6.185345 16 17 18 19 20 16 H 0.000000 17 H 2.474931 0.000000 18 O 6.136610 4.640600 0.000000 19 H 7.849882 5.699291 2.796703 0.000000 20 O 4.743963 2.537589 4.608940 4.510609 0.000000 Stoichiometry C10H7NO2 Framework group C2[C2(HCCN),X(C8H6O2)] Deg. of freedom 26 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002336 -1.153955 1.575680 2 6 0 0.000000 -0.667313 2.994019 3 1 0 0.001436 -1.358680 3.826901 4 6 0 -0.000000 0.667313 2.994019 5 6 0 0.002336 1.153955 1.575680 6 7 0 0.000000 -0.000000 0.762265 7 6 0 -0.000000 0.000000 -0.665876 8 6 0 -0.792287 -0.919346 -1.362535 9 6 0 -0.780867 -0.919263 -2.756630 10 6 0 -0.000000 0.000000 -3.458654 11 6 0 0.780867 0.919263 -2.756630 12 6 0 0.792287 0.919346 -1.362535 13 1 0 1.398405 1.633162 -0.818449 14 1 0 1.392188 1.639365 -3.293365 15 1 0 -0.000000 0.000000 -4.545041 16 1 0 -1.392188 -1.639365 -3.293365 17 1 0 -1.398405 -1.633162 -0.818449 18 8 0 0.007436 2.304458 1.194987 19 1 0 -0.001436 1.358680 3.826901 20 8 0 -0.007436 -2.304458 1.194987 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6561199 0.6262587 0.4796363 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted cartesian basis functions of B symmetry. There are 110 symmetry adapted basis functions of A symmetry. There are 99 symmetry adapted basis functions of B symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 725.3295861581 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 209 RedAO= T EigKep= 4.64D-04 NBF= 110 99 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 110 99 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128779/Gau-185149.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000374 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (A) (A) (B) 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) = -590.478843817 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0094 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 0.000120452 -0.000022432 -0.000092721 2 6 -0.000044932 0.000013204 0.000053228 3 1 0.000017446 -0.000002251 -0.000014718 4 6 0.000068141 -0.000013299 0.000014367 5 6 -0.000151985 0.000022561 0.000000884 6 7 -0.000008846 0.000000036 -0.000025764 7 6 0.000010075 -0.000000041 0.000029342 8 6 -0.000006334 0.000009376 0.000017590 9 6 0.000002082 -0.000002892 -0.000008185 10 6 -0.000003149 0.000000013 -0.000009170 11 6 -0.000006668 0.000002911 -0.000005172 12 6 0.000015795 -0.000009415 0.000009965 13 1 -0.000009946 0.000009302 0.000001454 14 1 -0.000003506 0.000006283 0.000004102 15 1 -0.000001368 0.000000006 -0.000003984 16 1 0.000005281 -0.000006290 0.000001067 17 1 0.000008733 -0.000009297 -0.000004986 18 8 0.000061085 -0.000006499 -0.000002207 19 1 -0.000022805 0.000002273 -0.000000891 20 8 -0.000049551 0.000006452 0.000035798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151985 RMS 0.000033971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061379 RMS 0.000014533 Search for a local minimum. Step number 6 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.01D-07 DEPred=-3.84D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 4.31D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 1 0 Eigenvalues --- 0.00528 0.01122 0.01282 0.01327 0.01526 Eigenvalues --- 0.01878 0.01925 0.02185 0.02201 0.02206 Eigenvalues --- 0.02210 0.02216 0.02217 0.02218 0.02221 Eigenvalues --- 0.02270 0.04939 0.14459 0.15991 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16072 0.21741 Eigenvalues --- 0.22000 0.22711 0.23309 0.24798 0.25000 Eigenvalues --- 0.25000 0.25000 0.27763 0.31159 0.33529 Eigenvalues --- 0.35604 0.35608 0.35676 0.35867 0.35921 Eigenvalues --- 0.36043 0.36690 0.40161 0.42161 0.42505 Eigenvalues --- 0.42785 0.43234 0.46886 0.47219 0.47233 Eigenvalues --- 0.50392 0.59933 0.90944 1.02331 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-7.12630860D-08. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.23374 -0.24061 0.00009 0.00677 0.00000 Iteration 1 RMS(Cart)= 0.00014048 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 7.94D-12 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83365 0.00004 0.00004 0.00009 0.00014 2.83379 R2 2.66797 0.00004 0.00005 0.00005 0.00010 2.66807 R3 2.29009 -0.00006 -0.00011 0.00001 -0.00011 2.28998 R4 2.04552 0.00001 -0.00000 0.00002 0.00002 2.04554 R5 2.52208 0.00000 -0.00003 0.00001 -0.00003 2.52205 R6 2.83365 0.00004 0.00004 0.00009 0.00014 2.83379 R7 2.04552 0.00001 -0.00000 0.00002 0.00002 2.04554 R8 2.66797 0.00004 0.00005 0.00005 0.00010 2.66807 R9 2.29009 -0.00006 -0.00011 0.00001 -0.00011 2.28998 R10 2.69879 -0.00003 0.00002 -0.00011 -0.00009 2.69871 R11 2.64444 0.00000 -0.00000 -0.00001 -0.00001 2.64442 R12 2.64444 0.00000 -0.00000 -0.00001 -0.00001 2.64442 R13 2.63455 0.00001 0.00001 0.00001 0.00002 2.63456 R14 2.04662 0.00001 -0.00001 0.00003 0.00002 2.04664 R15 2.63726 0.00001 0.00000 0.00002 0.00002 2.63728 R16 2.05307 0.00001 -0.00001 0.00002 0.00001 2.05308 R17 2.63726 0.00001 0.00000 0.00002 0.00002 2.63728 R18 2.05297 0.00000 -0.00002 0.00002 0.00000 2.05297 R19 2.63455 0.00001 0.00001 0.00001 0.00002 2.63456 R20 2.05307 0.00001 -0.00001 0.00002 0.00001 2.05308 R21 2.04662 0.00001 -0.00001 0.00003 0.00002 2.04664 A1 1.85427 -0.00003 0.00002 -0.00012 -0.00010 1.85418 A2 2.22087 0.00002 -0.00005 0.00010 0.00005 2.22092 A3 2.20804 0.00001 0.00003 0.00002 0.00005 2.20809 A4 2.11825 -0.00003 -0.00006 -0.00013 -0.00020 2.11805 A5 1.90132 0.00001 0.00000 0.00005 0.00005 1.90137 A6 2.26362 0.00002 0.00006 0.00009 0.00015 2.26377 A7 1.90132 0.00001 0.00000 0.00005 0.00005 1.90137 A8 2.26362 0.00002 0.00006 0.00009 0.00015 2.26377 A9 2.11825 -0.00003 -0.00006 -0.00013 -0.00020 2.11805 A10 1.85427 -0.00003 0.00002 -0.00012 -0.00010 1.85418 A11 2.22087 0.00002 -0.00005 0.00010 0.00005 2.22092 A12 2.20804 0.00001 0.00003 0.00002 0.00005 2.20809 A13 1.91359 0.00003 -0.00005 0.00015 0.00010 1.91369 A14 2.18480 -0.00001 0.00003 -0.00008 -0.00005 2.18475 A15 2.18480 -0.00001 0.00003 -0.00008 -0.00005 2.18475 A16 2.09190 -0.00000 0.00003 -0.00001 0.00001 2.09191 A17 2.09190 -0.00000 0.00003 -0.00001 0.00001 2.09191 A18 2.09939 0.00000 -0.00005 0.00003 -0.00002 2.09936 A19 2.08649 0.00000 0.00003 -0.00001 0.00002 2.08651 A20 2.09412 0.00001 0.00005 0.00002 0.00007 2.09420 A21 2.10248 -0.00001 -0.00008 -0.00001 -0.00009 2.10239 A22 2.10324 -0.00000 0.00002 -0.00001 0.00001 2.10325 A23 2.08216 -0.00001 -0.00003 -0.00002 -0.00006 2.08210 A24 2.09776 0.00001 0.00002 0.00003 0.00005 2.09781 A25 2.08738 -0.00001 -0.00004 0.00001 -0.00004 2.08734 A26 2.09790 0.00000 0.00002 -0.00000 0.00002 2.09792 A27 2.09790 0.00000 0.00002 -0.00000 0.00002 2.09792 A28 2.10324 -0.00000 0.00002 -0.00001 0.00001 2.10325 A29 2.09776 0.00001 0.00002 0.00003 0.00005 2.09781 A30 2.08216 -0.00001 -0.00003 -0.00002 -0.00006 2.08210 A31 2.08649 0.00000 0.00003 -0.00001 0.00002 2.08651 A32 2.09412 0.00001 0.00005 0.00002 0.00007 2.09420 A33 2.10248 -0.00001 -0.00008 -0.00001 -0.00009 2.10239 D1 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D2 0.00271 0.00000 0.00004 0.00005 0.00009 0.00280 D3 0.00471 -0.00000 -0.00009 0.00002 -0.00007 0.00464 D4 -3.13696 0.00000 -0.00005 0.00007 0.00002 -3.13694 D5 -0.00094 -0.00000 -0.00001 -0.00002 -0.00003 -0.00097 D6 3.14065 -0.00000 -0.00001 -0.00002 -0.00003 3.14062 D7 3.13875 0.00000 0.00007 -0.00003 0.00004 3.13879 D8 -0.00284 0.00000 0.00007 -0.00003 0.00004 -0.00281 D9 -0.00329 -0.00000 -0.00005 -0.00006 -0.00011 -0.00340 D10 3.13822 -0.00000 -0.00001 -0.00001 -0.00001 3.13821 D11 3.13822 -0.00000 -0.00001 -0.00001 -0.00001 3.13821 D12 -0.00345 0.00000 0.00004 0.00005 0.00008 -0.00336 D13 0.00271 0.00000 0.00004 0.00005 0.00009 0.00280 D14 -3.13696 0.00000 -0.00005 0.00007 0.00002 -3.13694 D15 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D16 0.00471 -0.00000 -0.00009 0.00002 -0.00007 0.00464 D17 -0.00094 -0.00000 -0.00001 -0.00002 -0.00003 -0.00097 D18 3.14065 -0.00000 -0.00001 -0.00002 -0.00003 3.14062 D19 3.13875 0.00000 0.00007 -0.00003 0.00004 3.13879 D20 -0.00284 0.00000 0.00007 -0.00003 0.00004 -0.00281 D21 0.70928 -0.00000 -0.00022 -0.00001 -0.00023 0.70904 D22 -2.43232 -0.00000 -0.00022 -0.00001 -0.00023 -2.43255 D23 -2.43232 -0.00000 -0.00022 -0.00001 -0.00023 -2.43255 D24 0.70928 -0.00000 -0.00022 -0.00001 -0.00023 0.70904 D25 -3.13450 0.00000 -0.00000 0.00001 0.00000 -3.13450 D26 -0.00730 -0.00000 -0.00002 -0.00001 -0.00002 -0.00733 D27 0.00709 0.00000 -0.00000 0.00001 0.00000 0.00709 D28 3.13429 -0.00000 -0.00002 -0.00001 -0.00002 3.13427 D29 -3.13450 0.00000 -0.00000 0.00001 0.00000 -3.13450 D30 -0.00730 -0.00000 -0.00002 -0.00001 -0.00002 -0.00733 D31 0.00709 0.00000 -0.00000 0.00001 0.00000 0.00709 D32 3.13429 -0.00000 -0.00002 -0.00001 -0.00002 3.13427 D33 -0.01428 -0.00000 0.00001 -0.00001 -0.00000 -0.01428 D34 3.13416 0.00000 0.00004 -0.00002 0.00002 3.13417 D35 -3.14141 0.00000 0.00002 0.00000 0.00002 -3.14139 D36 0.00702 0.00000 0.00005 -0.00001 0.00004 0.00706 D37 0.00720 0.00000 -0.00000 0.00001 0.00000 0.00720 D38 -3.13439 0.00000 -0.00000 0.00001 0.00000 -3.13439 D39 -3.14129 -0.00000 -0.00004 0.00002 -0.00002 -3.14131 D40 0.00030 -0.00000 -0.00004 0.00002 -0.00002 0.00028 D41 0.00720 0.00000 -0.00000 0.00001 0.00000 0.00720 D42 -3.14129 -0.00000 -0.00004 0.00002 -0.00002 -3.14131 D43 -3.13439 0.00000 -0.00000 0.00001 0.00000 -3.13439 D44 0.00030 -0.00000 -0.00004 0.00002 -0.00002 0.00028 D45 -0.01428 -0.00000 0.00001 -0.00001 -0.00000 -0.01428 D46 -3.14141 0.00000 0.00002 0.00000 0.00002 -3.14139 D47 3.13416 0.00000 0.00004 -0.00002 0.00002 3.13417 D48 0.00702 0.00000 0.00005 -0.00001 0.00004 0.00706 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000560 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-3.560375D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4995 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4118 -DE/DX = 0.0 ! ! R3 R(1,20) 1.2119 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.0824 -DE/DX = 0.0 ! ! R5 R(2,4) 1.3346 -DE/DX = 0.0 ! ! R6 R(4,5) 1.4995 -DE/DX = 0.0 ! ! R7 R(4,19) 1.0824 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4118 -DE/DX = 0.0 ! ! R9 R(5,18) 1.2119 -DE/DX = -0.0001 ! ! R10 R(6,7) 1.4281 -DE/DX = 0.0 ! ! R11 R(7,8) 1.3994 -DE/DX = 0.0 ! ! R12 R(7,12) 1.3994 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3941 -DE/DX = 0.0 ! ! R14 R(8,17) 1.083 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3956 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0864 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3956 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0864 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3941 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0864 -DE/DX = 0.0 ! ! R21 R(12,13) 1.083 -DE/DX = 0.0 ! ! A1 A(2,1,6) 106.2421 -DE/DX = 0.0 ! ! A2 A(2,1,20) 127.2465 -DE/DX = 0.0 ! ! A3 A(6,1,20) 126.5113 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3669 -DE/DX = 0.0 ! ! A5 A(1,2,4) 108.9374 -DE/DX = 0.0 ! ! A6 A(3,2,4) 129.6957 -DE/DX = 0.0 ! ! A7 A(2,4,5) 108.9374 -DE/DX = 0.0 ! ! A8 A(2,4,19) 129.6957 -DE/DX = 0.0 ! ! A9 A(5,4,19) 121.3669 -DE/DX = 0.0 ! ! A10 A(4,5,6) 106.2421 -DE/DX = 0.0 ! ! A11 A(4,5,18) 127.2465 -DE/DX = 0.0 ! ! A12 A(6,5,18) 126.5113 -DE/DX = 0.0 ! ! A13 A(1,6,5) 109.6406 -DE/DX = 0.0 ! ! A14 A(1,6,7) 125.1797 -DE/DX = 0.0 ! ! A15 A(5,6,7) 125.1797 -DE/DX = 0.0 ! ! A16 A(6,7,8) 119.8569 -DE/DX = 0.0 ! ! A17 A(6,7,12) 119.8569 -DE/DX = 0.0 ! ! A18 A(8,7,12) 120.2861 -DE/DX = 0.0 ! ! A19 A(7,8,9) 119.5473 -DE/DX = 0.0 ! ! A20 A(7,8,17) 119.9844 -DE/DX = 0.0 ! ! A21 A(9,8,17) 120.4631 -DE/DX = 0.0 ! ! A22 A(8,9,10) 120.5069 -DE/DX = 0.0 ! ! A23 A(8,9,16) 119.299 -DE/DX = 0.0 ! ! A24 A(10,9,16) 120.193 -DE/DX = 0.0 ! ! A25 A(9,10,11) 119.598 -DE/DX = 0.0 ! ! A26 A(9,10,15) 120.201 -DE/DX = 0.0 ! ! A27 A(11,10,15) 120.201 -DE/DX = 0.0 ! ! A28 A(10,11,12) 120.5069 -DE/DX = 0.0 ! ! A29 A(10,11,14) 120.193 -DE/DX = 0.0 ! ! A30 A(12,11,14) 119.299 -DE/DX = 0.0 ! ! A31 A(7,12,11) 119.5473 -DE/DX = 0.0 ! ! A32 A(7,12,13) 119.9844 -DE/DX = 0.0 ! ! A33 A(11,12,13) 120.4631 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.8406 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 0.1554 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) 0.2697 -DE/DX = 0.0 ! ! D4 D(20,1,2,4) -179.7343 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0538 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.9462 -DE/DX = 0.0 ! ! D7 D(20,1,6,5) 179.837 -DE/DX = 0.0 ! ! D8 D(20,1,6,7) -0.163 -DE/DX = 0.0 ! ! D9 D(1,2,4,5) -0.1888 -DE/DX = 0.0 ! ! D10 D(1,2,4,19) 179.8068 -DE/DX = 0.0 ! ! D11 D(3,2,4,5) 179.8068 -DE/DX = 0.0 ! ! D12 D(3,2,4,19) -0.1976 -DE/DX = 0.0 ! ! D13 D(2,4,5,6) 0.1554 -DE/DX = 0.0 ! ! D14 D(2,4,5,18) -179.7343 -DE/DX = 0.0 ! ! D15 D(19,4,5,6) -179.8406 -DE/DX = 0.0 ! ! D16 D(19,4,5,18) 0.2697 -DE/DX = 0.0 ! ! D17 D(4,5,6,1) -0.0538 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 179.9462 -DE/DX = 0.0 ! ! D19 D(18,5,6,1) 179.837 -DE/DX = 0.0 ! ! D20 D(18,5,6,7) -0.163 -DE/DX = 0.0 ! ! D21 D(1,6,7,8) 40.6386 -DE/DX = 0.0 ! ! D22 D(1,6,7,12) -139.3614 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) -139.3614 -DE/DX = 0.0 ! ! D24 D(5,6,7,12) 40.6386 -DE/DX = 0.0 ! ! D25 D(6,7,8,9) -179.5939 -DE/DX = 0.0 ! ! D26 D(6,7,8,17) -0.4184 -DE/DX = 0.0 ! ! D27 D(12,7,8,9) 0.4061 -DE/DX = 0.0 ! ! D28 D(12,7,8,17) 179.5816 -DE/DX = 0.0 ! ! D29 D(6,7,12,11) -179.5939 -DE/DX = 0.0 ! ! D30 D(6,7,12,13) -0.4184 -DE/DX = 0.0 ! ! D31 D(8,7,12,11) 0.4061 -DE/DX = 0.0 ! ! D32 D(8,7,12,13) 179.5816 -DE/DX = 0.0 ! ! D33 D(7,8,9,10) -0.8181 -DE/DX = 0.0 ! ! D34 D(7,8,9,16) 179.5739 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) -179.9895 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) 0.4024 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 0.4126 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.5874 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) -179.9829 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) 0.0171 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.4126 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.9829 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) -179.5874 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.0171 -DE/DX = 0.0 ! ! D45 D(10,11,12,7) -0.8181 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -179.9895 -DE/DX = 0.0 ! ! D47 D(14,11,12,7) 179.5739 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.4024 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003052 -0.064623 0.004212 2 6 0 0.004239 -0.036964 1.503461 3 1 0 0.927645 -0.075304 2.066962 4 6 0 -1.256044 0.037677 1.936289 5 6 0 -2.176052 0.069114 0.752604 6 7 0 -1.350652 0.003328 -0.390921 7 6 0 -1.814433 0.005230 -1.741658 8 6 0 -1.214783 -0.836304 -2.685316 9 6 0 -1.666977 -0.823041 -4.004018 10 6 0 -2.721372 0.008949 -4.383070 11 6 0 -3.319810 0.839068 -3.434171 12 6 0 -2.866555 0.848619 -2.115801 13 1 0 -3.331598 1.492984 -1.379955 14 1 0 -4.141502 1.490420 -3.718616 15 1 0 -3.074169 0.010395 -5.410575 16 1 0 -1.193888 -1.472963 -4.734862 17 1 0 -0.396362 -1.482118 -2.391968 18 8 0 -3.385825 0.139056 0.765574 19 1 0 -1.638503 0.073799 2.948269 20 8 0 0.965569 -0.133552 -0.728878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499505 0.000000 3 H 2.260515 1.082443 0.000000 4 C 2.308400 1.334625 2.190511 0.000000 5 C 2.307915 2.308400 3.373623 1.499505 0.000000 6 N 1.411829 2.329385 3.352314 2.329385 1.411829 7 C 2.521148 3.720234 4.693726 3.720234 2.521148 8 C 3.051585 4.435179 5.268137 4.703698 3.682813 9 C 4.407958 5.808890 6.644394 6.016389 4.866266 10 C 5.164895 6.487088 7.411163 6.487088 5.164895 11 C 4.866266 6.016389 7.009951 5.808890 4.407958 12 C 3.682813 4.703698 5.722333 4.435179 3.051585 13 H 3.932168 4.667187 5.699291 4.174125 2.812561 14 H 5.784023 6.840332 7.849882 6.512624 5.086738 15 H 6.228550 7.568536 8.481475 7.568536 6.228550 16 H 5.086738 6.512624 7.260796 6.840332 5.784023 17 H 2.812561 4.174125 4.859442 4.667187 3.932168 18 O 3.479317 3.473902 4.510609 2.432451 1.211862 19 H 3.373623 2.190511 2.717361 1.082443 2.260515 20 O 1.211862 2.432451 2.796703 3.473902 3.479317 6 7 8 9 10 6 N 0.000000 7 C 1.428141 0.000000 8 C 2.446976 1.399375 0.000000 9 C 3.719868 2.413721 1.394141 0.000000 10 C 4.220919 2.792778 2.422113 1.395577 0.000000 11 C 3.719868 2.413721 2.792632 2.412299 1.395577 12 C 2.446976 1.399375 2.427275 2.792632 2.422113 13 H 2.668597 2.155466 3.407412 3.875647 3.404914 14 H 4.590624 3.395497 3.879051 3.399533 2.157087 15 H 5.307305 3.879165 3.406061 2.157130 1.086386 16 H 4.590624 3.395497 2.146255 1.086437 2.157087 17 H 2.668597 2.155466 1.083024 2.155818 3.404914 18 O 2.344745 2.961991 4.192063 5.160336 5.192972 19 H 3.352314 4.693726 5.722333 7.009951 7.411163 20 O 2.344745 2.961991 3.012548 4.258196 5.192972 11 12 13 14 15 11 C 0.000000 12 C 1.394141 0.000000 13 H 2.155818 1.083024 0.000000 14 H 1.086437 2.146255 2.474931 0.000000 15 H 2.157130 3.406061 4.302352 2.488453 0.000000 16 H 3.399533 3.879051 4.962061 4.301490 2.488453 17 H 3.875647 3.407412 4.300118 4.962061 4.302352 18 O 4.258196 3.012548 2.537589 4.743963 6.185345 19 H 6.644394 5.268137 4.859442 7.260796 8.481475 20 O 5.160336 4.192063 4.640600 6.136610 6.185345 16 17 18 19 20 16 H 0.000000 17 H 2.474931 0.000000 18 O 6.136610 4.640600 0.000000 19 H 7.849882 5.699291 2.796703 0.000000 20 O 4.743963 2.537589 4.608940 4.510609 0.000000 Stoichiometry C10H7NO2 Framework group C2[C2(HCCN),X(C8H6O2)] Deg. of freedom 26 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002336 -1.153955 1.575680 2 6 0 -0.000000 -0.667313 2.994019 3 1 0 0.001436 -1.358680 3.826901 4 6 0 0.000000 0.667313 2.994019 5 6 0 0.002336 1.153955 1.575680 6 7 0 0.000000 -0.000000 0.762265 7 6 0 -0.000000 0.000000 -0.665876 8 6 0 -0.792287 -0.919346 -1.362535 9 6 0 -0.780867 -0.919263 -2.756630 10 6 0 -0.000000 0.000000 -3.458654 11 6 0 0.780867 0.919263 -2.756630 12 6 0 0.792287 0.919346 -1.362535 13 1 0 1.398405 1.633162 -0.818449 14 1 0 1.392188 1.639365 -3.293365 15 1 0 -0.000000 0.000000 -4.545041 16 1 0 -1.392188 -1.639365 -3.293365 17 1 0 -1.398405 -1.633162 -0.818449 18 8 0 0.007436 2.304458 1.194987 19 1 0 -0.001436 1.358680 3.826901 20 8 0 -0.007436 -2.304458 1.194987 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6561199 0.6262587 0.4796363 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15914 -19.15913 -14.39640 -10.32243 -10.32241 Alpha occ. eigenvalues -- -10.23998 -10.23643 -10.23556 -10.19513 -10.19513 Alpha occ. eigenvalues -- -10.19437 -10.19427 -10.19285 -1.08113 -1.06327 Alpha occ. eigenvalues -- -0.97337 -0.86755 -0.82821 -0.75089 -0.74503 Alpha occ. eigenvalues -- -0.68572 -0.64179 -0.62755 -0.59436 -0.56951 Alpha occ. eigenvalues -- -0.51461 -0.50624 -0.48373 -0.47932 -0.46989 Alpha occ. eigenvalues -- -0.45003 -0.44338 -0.43785 -0.43075 -0.42334 Alpha occ. eigenvalues -- -0.40470 -0.37421 -0.36702 -0.35410 -0.31241 Alpha occ. eigenvalues -- -0.30751 -0.30060 -0.27448 -0.25327 -0.23835 Alpha virt. eigenvalues -- -0.10033 -0.01234 -0.00313 0.05930 0.06244 Alpha virt. eigenvalues -- 0.08856 0.10658 0.13467 0.14536 0.15533 Alpha virt. eigenvalues -- 0.15811 0.17305 0.18516 0.18725 0.21862 Alpha virt. eigenvalues -- 0.22271 0.24504 0.29635 0.30264 0.30266 Alpha virt. eigenvalues -- 0.32273 0.34660 0.34723 0.40813 0.42273 Alpha virt. eigenvalues -- 0.47125 0.48768 0.50782 0.50798 0.52314 Alpha virt. eigenvalues -- 0.53006 0.55529 0.56094 0.57099 0.57327 Alpha virt. eigenvalues -- 0.58519 0.58960 0.59844 0.60197 0.60972 Alpha virt. eigenvalues -- 0.61645 0.61806 0.63740 0.64227 0.65989 Alpha virt. eigenvalues -- 0.67720 0.68188 0.72905 0.74514 0.76308 Alpha virt. eigenvalues -- 0.80985 0.81446 0.83408 0.83669 0.84163 Alpha virt. eigenvalues -- 0.84302 0.85551 0.86987 0.88476 0.91087 Alpha virt. eigenvalues -- 0.92963 0.93868 0.94326 0.95835 0.98140 Alpha virt. eigenvalues -- 0.98871 1.01679 1.03329 1.03867 1.07659 Alpha virt. eigenvalues -- 1.08012 1.12666 1.12940 1.14236 1.15471 Alpha virt. eigenvalues -- 1.20117 1.20144 1.25919 1.27971 1.33415 Alpha virt. eigenvalues -- 1.34002 1.35274 1.40038 1.41497 1.41928 Alpha virt. eigenvalues -- 1.42881 1.44676 1.46498 1.47095 1.49040 Alpha virt. eigenvalues -- 1.50607 1.54682 1.62632 1.63480 1.72238 Alpha virt. eigenvalues -- 1.72722 1.73849 1.75113 1.77473 1.77888 Alpha virt. eigenvalues -- 1.78688 1.81009 1.85405 1.87286 1.89429 Alpha virt. eigenvalues -- 1.90389 1.90727 1.93806 1.96057 1.96145 Alpha virt. eigenvalues -- 1.97762 2.03095 2.05159 2.06948 2.10430 Alpha virt. eigenvalues -- 2.10561 2.13972 2.15441 2.15809 2.18220 Alpha virt. eigenvalues -- 2.23556 2.26572 2.27217 2.29917 2.30605 Alpha virt. eigenvalues -- 2.34570 2.36683 2.38099 2.44398 2.47449 Alpha virt. eigenvalues -- 2.54475 2.57870 2.59450 2.60331 2.61784 Alpha virt. eigenvalues -- 2.68248 2.68449 2.69231 2.72366 2.73897 Alpha virt. eigenvalues -- 2.74053 2.78808 2.82432 2.92531 2.92681 Alpha virt. eigenvalues -- 2.95838 2.98957 3.07337 3.15870 3.30341 Alpha virt. eigenvalues -- 3.42561 4.00213 4.06501 4.08043 4.11390 Alpha virt. eigenvalues -- 4.12237 4.15335 4.19017 4.32185 4.36517 Alpha virt. eigenvalues -- 4.37224 4.55227 4.74583 4.83673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.344759 0.360869 -0.029907 -0.016921 -0.058435 0.236190 2 C 0.360869 5.193765 0.358394 0.468965 -0.016921 -0.114631 3 H -0.029907 0.358394 0.519586 -0.031995 0.003598 0.003900 4 C -0.016921 0.468965 -0.031995 5.193765 0.360869 -0.114631 5 C -0.058435 -0.016921 0.003598 0.360869 4.344759 0.236190 6 N 0.236190 -0.114631 0.003900 -0.114631 0.236190 7.481216 7 C -0.017737 0.005807 -0.000039 0.005807 -0.017737 0.183562 8 C -0.001353 0.000638 -0.000002 -0.000525 0.002958 -0.055073 9 C 0.000057 -0.000004 -0.000000 0.000002 -0.000054 0.004844 10 C 0.000012 0.000000 0.000000 0.000000 0.000012 0.000344 11 C -0.000054 0.000002 -0.000000 -0.000004 0.000057 0.004844 12 C 0.002958 -0.000525 0.000002 0.000638 -0.001353 -0.055073 13 H -0.000074 -0.000012 0.000000 0.000011 0.004116 -0.010923 14 H 0.000001 -0.000000 0.000000 -0.000000 -0.000007 -0.000119 15 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000004 16 H -0.000007 -0.000000 0.000000 -0.000000 0.000001 -0.000119 17 H 0.004116 0.000011 0.000001 -0.000012 -0.000074 -0.010923 18 O -0.000181 0.004837 -0.000047 -0.066590 0.576886 -0.082505 19 H 0.003598 -0.031995 -0.002727 0.358394 -0.029907 0.003900 20 O 0.576886 -0.066590 0.000459 0.004837 -0.000181 -0.082505 7 8 9 10 11 12 1 C -0.017737 -0.001353 0.000057 0.000012 -0.000054 0.002958 2 C 0.005807 0.000638 -0.000004 0.000000 0.000002 -0.000525 3 H -0.000039 -0.000002 -0.000000 0.000000 -0.000000 0.000002 4 C 0.005807 -0.000525 0.000002 0.000000 -0.000004 0.000638 5 C -0.017737 0.002958 -0.000054 0.000012 0.000057 -0.001353 6 N 0.183562 -0.055073 0.004844 0.000344 0.004844 -0.055073 7 C 4.578366 0.538505 -0.008925 -0.038296 -0.008925 0.538505 8 C 0.538505 4.948619 0.526673 -0.037251 -0.042832 -0.065124 9 C -0.008925 0.526673 4.862456 0.546469 -0.023779 -0.042832 10 C -0.038296 -0.037251 0.546469 4.853829 0.546469 -0.037251 11 C -0.008925 -0.042832 -0.023779 0.546469 4.862456 0.526673 12 C 0.538505 -0.065124 -0.042832 -0.037251 0.526673 4.948619 13 H -0.035811 0.005736 0.000212 0.004627 -0.039874 0.351606 14 H 0.003661 0.000770 0.004604 -0.042277 0.358478 -0.038923 15 H 0.000569 0.004816 -0.042875 0.360360 -0.042875 0.004816 16 H 0.003661 -0.038923 0.358478 -0.042277 0.004604 0.000770 17 H -0.035811 0.351606 -0.039874 0.004627 0.000212 0.005736 18 O 0.001874 0.000009 -0.000007 0.000004 0.000042 -0.001498 19 H -0.000039 0.000002 -0.000000 0.000000 -0.000000 -0.000002 20 O 0.001874 -0.001498 0.000042 0.000004 -0.000007 0.000009 13 14 15 16 17 18 1 C -0.000074 0.000001 0.000000 -0.000007 0.004116 -0.000181 2 C -0.000012 -0.000000 0.000000 -0.000000 0.000011 0.004837 3 H 0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000047 4 C 0.000011 -0.000000 0.000000 -0.000000 -0.000012 -0.066590 5 C 0.004116 -0.000007 0.000000 0.000001 -0.000074 0.576886 6 N -0.010923 -0.000119 0.000004 -0.000119 -0.010923 -0.082505 7 C -0.035811 0.003661 0.000569 0.003661 -0.035811 0.001874 8 C 0.005736 0.000770 0.004816 -0.038923 0.351606 0.000009 9 C 0.000212 0.004604 -0.042875 0.358478 -0.039874 -0.000007 10 C 0.004627 -0.042277 0.360360 -0.042277 0.004627 0.000004 11 C -0.039874 0.358478 -0.042875 0.004604 0.000212 0.000042 12 C 0.351606 -0.038923 0.004816 0.000770 0.005736 -0.001498 13 H 0.563626 -0.005520 -0.000155 0.000014 -0.000146 0.007296 14 H -0.005520 0.588417 -0.005482 -0.000188 0.000014 -0.000003 15 H -0.000155 -0.005482 0.593449 -0.005482 -0.000155 0.000000 16 H 0.000014 -0.000188 -0.005482 0.588417 -0.005520 -0.000000 17 H -0.000146 0.000014 -0.000155 -0.005520 0.563626 0.000004 18 O 0.007296 -0.000003 0.000000 -0.000000 0.000004 8.022554 19 H 0.000001 0.000000 -0.000000 0.000000 0.000000 0.000459 20 O 0.000004 -0.000000 0.000000 -0.000003 0.007296 -0.000020 19 20 1 C 0.003598 0.576886 2 C -0.031995 -0.066590 3 H -0.002727 0.000459 4 C 0.358394 0.004837 5 C -0.029907 -0.000181 6 N 0.003900 -0.082505 7 C -0.000039 0.001874 8 C 0.000002 -0.001498 9 C -0.000000 0.000042 10 C 0.000000 0.000004 11 C -0.000000 -0.000007 12 C -0.000002 0.000009 13 H 0.000001 0.000004 14 H 0.000000 -0.000000 15 H -0.000000 0.000000 16 H 0.000000 -0.000003 17 H 0.000000 0.007296 18 O 0.000459 -0.000020 19 H 0.519586 -0.000047 20 O -0.000047 8.022554 Mulliken charges: 1 1 C 0.595221 2 C -0.162611 3 H 0.178778 4 C -0.162611 5 C 0.595221 6 N -0.628492 7 C 0.301132 8 C -0.137752 9 C -0.145487 10 C -0.119406 11 C -0.145487 12 C -0.137752 13 H 0.155267 14 H 0.136575 15 H 0.133009 16 H 0.136575 17 H 0.155267 18 O -0.463113 19 H 0.178778 20 O -0.463113 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.595221 2 C 0.016167 4 C 0.016167 5 C 0.595221 6 N -0.628492 7 C 0.301132 8 C 0.017515 9 C -0.008912 10 C 0.013603 11 C -0.008912 12 C 0.017515 18 O -0.463113 20 O -0.463113 Electronic spatial extent (au): = 2258.4775 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 1.2542 Tot= 1.2542 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.4544 YY= -83.2812 ZZ= -55.0001 XY= 3.8996 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5425 YY= -13.3693 ZZ= 14.9118 XY= 3.8996 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 31.4834 XYY= -0.0000 XXY= -0.0000 XXZ= 2.8445 XZZ= -0.0000 YZZ= -0.0000 YYZ= -7.5731 XYZ= -8.2943 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -179.6172 YYYY= -776.4543 ZZZZ= -1820.1587 XXXY= -57.7399 XXXZ= 0.0000 YYYX= -53.6779 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -131.0934 XXZZ= -394.1668 YYZZ= -448.1082 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.8748 N-N= 7.253295861581D+02 E-N=-2.824956656620D+03 KE= 5.849909905122D+02 Symmetry A KE= 3.467363520742D+02 Symmetry B KE= 2.382546384379D+02 B after Tr= -0.001093 0.053799 -0.001459 Rot= 0.999923 -0.004018 0.000016 -0.011702 Ang= -1.42 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 C,2,B3,1,A2,3,D1,0 C,4,B4,2,A3,1,D2,0 N,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 C,7,B7,6,A6,1,D5,0 C,8,B8,7,A7,6,D6,0 C,9,B9,8,A8,7,D7,0 C,10,B10,9,A9,8,D8,0 C,7,B11,6,A10,1,D9,0 H,12,B12,7,A11,6,D10,0 H,11,B13,12,A12,7,D11,0 H,10,B14,9,A13,8,D12,0 H,9,B15,8,A14,7,D13,0 H,8,B16,7,A15,6,D14,0 O,5,B17,4,A16,2,D15,0 H,4,B18,2,A17,1,D16,0 O,1,B19,2,A18,3,D17,0 Variables: B1=1.49950469 B2=1.08244299 B3=1.33462514 B4=1.49950469 B5=1.41182914 B6=1.42814064 B7=1.39937482 B8=1.39414124 B9=1.3955769 B10=1.3955769 B11=1.39937482 B12=1.0830243 B13=1.08643701 B14=1.08638615 B15=1.08643701 B16=1.0830243 B17=1.21186247 B18=1.08244299 B19=1.21186247 A1=121.36687427 A2=108.93743274 A3=108.93743274 A4=106.24209353 A5=125.1796918 A6=119.85694201 A7=119.54732177 A8=120.50685048 A9=119.59795359 A10=119.85694201 A11=119.98437034 A12=119.29895867 A13=120.2010232 A14=119.29895867 A15=119.98437034 A16=127.2464781 A17=129.69569284 A18=127.2464781 D1=179.99600458 D2=-0.18875031 D3=-179.84061886 D4=179.94623262 D5=40.63855007 D6=-179.59389551 D7=-0.81808173 D8=0.41260034 D9=-139.36144993 D10=-0.41841781 D11=179.57389895 D12=-179.58739966 D13=179.57389895 D14=-0.41841781 D15=-179.73433415 D16=179.806816 D17=0.26966127 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C10H7N1O2\BESSELMAN\08-Apr-2 024\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C10H7O2N N-phenyl maleimide C2 (B3LYP/6-31G(d))\\0,1\C,0.0030515403,-0.0646234524,0.0042 118579\C,0.0042387861,-0.0369635108,1.5034609486\H,0.927645159,-0.0753 038009,2.0669620754\C,-1.2560441414,0.0376766735,1.9362889207\C,-2.176 0524921,0.0691137609,0.7526037167\N,-1.3506523586,0.0033282469,-0.3909 208414\C,-1.8144328982,0.0052298699,-1.7416575575\C,-1.2147828086,-0.8 363037248,-2.6853157959\C,-1.6669769844,-0.8230405455,-4.0040175526\C, -2.7213717679,0.0089485593,-4.3830698762\C,-3.3198095953,0.8390681199, -3.4341712642\C,-2.8665552923,0.8486187207,-2.115801388\H,-3.331598323 9,1.4929841164,-1.379955033\H,-4.1415017705,1.4904196401,-3.718615542\ H,-3.0741694822,0.0103951233,-5.4105748823\H,-1.193887956,-1.472962700 6,-4.7348618209\H,-0.3963620647,-1.4821180626,-2.3919679312\O,-3.38582 54215,0.1390557426,0.7655738965\H,-1.6385032113,0.0737989365,2.9482686 979\O,0.9655688367,-0.1335516206,-0.7288775014\\Version=ES64L-G16RevC. 01\State=1-A\HF=-590.4788438\RMSD=4.869e-09\RMSF=3.397e-05\Dipole=0.16 02457,-0.000657,0.4667073\Quadrupole=-7.9893259,-0.850518,8.8398439,-2 .2657206,6.5465905,0.7611382\PG=C02 [C2(H1C1C1N1),X(C8H6O2)]\\@ The archive entry for this job was punched. GARBAGE IN, GARBAGE OUT Job cpu time: 0 days 0 hours 5 minutes 8.0 seconds. Elapsed time: 0 days 0 hours 5 minutes 18.8 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 8 07:57:54 2024. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/128779/Gau-185149.chk" ---------------------------------------------- C10H7O2N N-phenylmaleimide C2 (B3LYP/6-31G(d)) ---------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0030515403,-0.0646234524,0.0042118579 C,0,0.0042387861,-0.0369635108,1.5034609486 H,0,0.927645159,-0.0753038009,2.0669620754 C,0,-1.2560441414,0.0376766735,1.9362889207 C,0,-2.1760524921,0.0691137609,0.7526037167 N,0,-1.3506523586,0.0033282469,-0.3909208414 C,0,-1.8144328982,0.0052298699,-1.7416575575 C,0,-1.2147828086,-0.8363037248,-2.6853157959 C,0,-1.6669769844,-0.8230405455,-4.0040175526 C,0,-2.7213717679,0.0089485593,-4.3830698762 C,0,-3.3198095953,0.8390681199,-3.4341712642 C,0,-2.8665552923,0.8486187207,-2.115801388 H,0,-3.3315983239,1.4929841164,-1.379955033 H,0,-4.1415017705,1.4904196401,-3.718615542 H,0,-3.0741694822,0.0103951233,-5.4105748823 H,0,-1.193887956,-1.4729627006,-4.7348618209 H,0,-0.3963620647,-1.4821180626,-2.3919679312 O,0,-3.3858254215,0.1390557426,0.7655738965 H,0,-1.6385032113,0.0737989365,2.9482686979 O,0,0.9655688367,-0.1335516206,-0.7288775014 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4995 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4118 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.2119 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0824 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.3346 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.4995 calculate D2E/DX2 analytically ! ! R7 R(4,19) 1.0824 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4118 calculate D2E/DX2 analytically ! ! R9 R(5,18) 1.2119 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4281 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.3994 calculate D2E/DX2 analytically ! ! R12 R(7,12) 1.3994 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3941 calculate D2E/DX2 analytically ! ! R14 R(8,17) 1.083 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.3956 calculate D2E/DX2 analytically ! ! R16 R(9,16) 1.0864 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.3956 calculate D2E/DX2 analytically ! ! R18 R(10,15) 1.0864 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.3941 calculate D2E/DX2 analytically ! ! R20 R(11,14) 1.0864 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.083 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 106.2421 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 127.2465 calculate D2E/DX2 analytically ! ! A3 A(6,1,20) 126.5113 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.3669 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 108.9374 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 129.6957 calculate D2E/DX2 analytically ! ! A7 A(2,4,5) 108.9374 calculate D2E/DX2 analytically ! ! A8 A(2,4,19) 129.6957 calculate D2E/DX2 analytically ! ! A9 A(5,4,19) 121.3669 calculate D2E/DX2 analytically ! ! A10 A(4,5,6) 106.2421 calculate D2E/DX2 analytically ! ! A11 A(4,5,18) 127.2465 calculate D2E/DX2 analytically ! ! A12 A(6,5,18) 126.5113 calculate D2E/DX2 analytically ! ! A13 A(1,6,5) 109.6406 calculate D2E/DX2 analytically ! ! A14 A(1,6,7) 125.1797 calculate D2E/DX2 analytically ! ! A15 A(5,6,7) 125.1797 calculate D2E/DX2 analytically ! ! A16 A(6,7,8) 119.8569 calculate D2E/DX2 analytically ! ! A17 A(6,7,12) 119.8569 calculate D2E/DX2 analytically ! ! A18 A(8,7,12) 120.2861 calculate D2E/DX2 analytically ! ! A19 A(7,8,9) 119.5473 calculate D2E/DX2 analytically ! ! A20 A(7,8,17) 119.9844 calculate D2E/DX2 analytically ! ! A21 A(9,8,17) 120.4631 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 120.5069 calculate D2E/DX2 analytically ! ! A23 A(8,9,16) 119.299 calculate D2E/DX2 analytically ! ! A24 A(10,9,16) 120.193 calculate D2E/DX2 analytically ! ! A25 A(9,10,11) 119.598 calculate D2E/DX2 analytically ! ! A26 A(9,10,15) 120.201 calculate D2E/DX2 analytically ! ! A27 A(11,10,15) 120.201 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 120.5069 calculate D2E/DX2 analytically ! ! A29 A(10,11,14) 120.193 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 119.299 calculate D2E/DX2 analytically ! ! A31 A(7,12,11) 119.5473 calculate D2E/DX2 analytically ! ! A32 A(7,12,13) 119.9844 calculate D2E/DX2 analytically ! ! A33 A(11,12,13) 120.4631 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -179.8406 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) 0.1554 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,3) 0.2697 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,4) -179.7343 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0538 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 179.9462 calculate D2E/DX2 analytically ! ! D7 D(20,1,6,5) 179.837 calculate D2E/DX2 analytically ! ! D8 D(20,1,6,7) -0.163 calculate D2E/DX2 analytically ! ! D9 D(1,2,4,5) -0.1888 calculate D2E/DX2 analytically ! ! D10 D(1,2,4,19) 179.8068 calculate D2E/DX2 analytically ! ! D11 D(3,2,4,5) 179.8068 calculate D2E/DX2 analytically ! ! D12 D(3,2,4,19) -0.1976 calculate D2E/DX2 analytically ! ! D13 D(2,4,5,6) 0.1554 calculate D2E/DX2 analytically ! ! D14 D(2,4,5,18) -179.7343 calculate D2E/DX2 analytically ! ! D15 D(19,4,5,6) -179.8406 calculate D2E/DX2 analytically ! ! D16 D(19,4,5,18) 0.2697 calculate D2E/DX2 analytically ! ! D17 D(4,5,6,1) -0.0538 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 179.9462 calculate D2E/DX2 analytically ! ! D19 D(18,5,6,1) 179.837 calculate D2E/DX2 analytically ! ! D20 D(18,5,6,7) -0.163 calculate D2E/DX2 analytically ! ! D21 D(1,6,7,8) 40.6386 calculate D2E/DX2 analytically ! ! D22 D(1,6,7,12) -139.3614 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,8) -139.3614 calculate D2E/DX2 analytically ! ! D24 D(5,6,7,12) 40.6386 calculate D2E/DX2 analytically ! ! D25 D(6,7,8,9) -179.5939 calculate D2E/DX2 analytically ! ! D26 D(6,7,8,17) -0.4184 calculate D2E/DX2 analytically ! ! D27 D(12,7,8,9) 0.4061 calculate D2E/DX2 analytically ! ! D28 D(12,7,8,17) 179.5816 calculate D2E/DX2 analytically ! ! D29 D(6,7,12,11) -179.5939 calculate D2E/DX2 analytically ! ! D30 D(6,7,12,13) -0.4184 calculate D2E/DX2 analytically ! ! D31 D(8,7,12,11) 0.4061 calculate D2E/DX2 analytically ! ! D32 D(8,7,12,13) 179.5816 calculate D2E/DX2 analytically ! ! D33 D(7,8,9,10) -0.8181 calculate D2E/DX2 analytically ! ! D34 D(7,8,9,16) 179.5739 calculate D2E/DX2 analytically ! ! D35 D(17,8,9,10) -179.9895 calculate D2E/DX2 analytically ! ! D36 D(17,8,9,16) 0.4024 calculate D2E/DX2 analytically ! ! D37 D(8,9,10,11) 0.4126 calculate D2E/DX2 analytically ! ! D38 D(8,9,10,15) -179.5874 calculate D2E/DX2 analytically ! ! D39 D(16,9,10,11) -179.9829 calculate D2E/DX2 analytically ! ! D40 D(16,9,10,15) 0.0171 calculate D2E/DX2 analytically ! ! D41 D(9,10,11,12) 0.4126 calculate D2E/DX2 analytically ! ! D42 D(9,10,11,14) -179.9829 calculate D2E/DX2 analytically ! ! D43 D(15,10,11,12) -179.5874 calculate D2E/DX2 analytically ! ! D44 D(15,10,11,14) 0.0171 calculate D2E/DX2 analytically ! ! D45 D(10,11,12,7) -0.8181 calculate D2E/DX2 analytically ! ! D46 D(10,11,12,13) -179.9895 calculate D2E/DX2 analytically ! ! D47 D(14,11,12,7) 179.5739 calculate D2E/DX2 analytically ! ! D48 D(14,11,12,13) 0.4024 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 0.003052 -0.064623 0.004212 2 6 0 0.004239 -0.036964 1.503461 3 1 0 0.927645 -0.075304 2.066962 4 6 0 -1.256044 0.037677 1.936289 5 6 0 -2.176052 0.069114 0.752604 6 7 0 -1.350652 0.003328 -0.390921 7 6 0 -1.814433 0.005230 -1.741658 8 6 0 -1.214783 -0.836304 -2.685316 9 6 0 -1.666977 -0.823041 -4.004018 10 6 0 -2.721372 0.008949 -4.383070 11 6 0 -3.319810 0.839068 -3.434171 12 6 0 -2.866555 0.848619 -2.115801 13 1 0 -3.331598 1.492984 -1.379955 14 1 0 -4.141502 1.490420 -3.718616 15 1 0 -3.074169 0.010395 -5.410575 16 1 0 -1.193888 -1.472963 -4.734862 17 1 0 -0.396362 -1.482118 -2.391968 18 8 0 -3.385825 0.139056 0.765574 19 1 0 -1.638503 0.073799 2.948269 20 8 0 0.965569 -0.133552 -0.728878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499505 0.000000 3 H 2.260515 1.082443 0.000000 4 C 2.308400 1.334625 2.190511 0.000000 5 C 2.307915 2.308400 3.373623 1.499505 0.000000 6 N 1.411829 2.329385 3.352314 2.329385 1.411829 7 C 2.521148 3.720234 4.693726 3.720234 2.521148 8 C 3.051585 4.435179 5.268137 4.703698 3.682813 9 C 4.407958 5.808890 6.644394 6.016389 4.866266 10 C 5.164895 6.487088 7.411163 6.487088 5.164895 11 C 4.866266 6.016389 7.009951 5.808890 4.407958 12 C 3.682813 4.703698 5.722333 4.435179 3.051585 13 H 3.932168 4.667187 5.699291 4.174125 2.812561 14 H 5.784023 6.840332 7.849882 6.512624 5.086738 15 H 6.228550 7.568536 8.481475 7.568536 6.228550 16 H 5.086738 6.512624 7.260796 6.840332 5.784023 17 H 2.812561 4.174125 4.859442 4.667187 3.932168 18 O 3.479317 3.473902 4.510609 2.432451 1.211862 19 H 3.373623 2.190511 2.717361 1.082443 2.260515 20 O 1.211862 2.432451 2.796703 3.473902 3.479317 6 7 8 9 10 6 N 0.000000 7 C 1.428141 0.000000 8 C 2.446976 1.399375 0.000000 9 C 3.719868 2.413721 1.394141 0.000000 10 C 4.220919 2.792778 2.422113 1.395577 0.000000 11 C 3.719868 2.413721 2.792632 2.412299 1.395577 12 C 2.446976 1.399375 2.427275 2.792632 2.422113 13 H 2.668597 2.155466 3.407412 3.875647 3.404914 14 H 4.590624 3.395497 3.879051 3.399533 2.157087 15 H 5.307305 3.879165 3.406061 2.157130 1.086386 16 H 4.590624 3.395497 2.146255 1.086437 2.157087 17 H 2.668597 2.155466 1.083024 2.155818 3.404914 18 O 2.344745 2.961991 4.192063 5.160336 5.192972 19 H 3.352314 4.693726 5.722333 7.009951 7.411163 20 O 2.344745 2.961991 3.012548 4.258196 5.192972 11 12 13 14 15 11 C 0.000000 12 C 1.394141 0.000000 13 H 2.155818 1.083024 0.000000 14 H 1.086437 2.146255 2.474931 0.000000 15 H 2.157130 3.406061 4.302352 2.488453 0.000000 16 H 3.399533 3.879051 4.962061 4.301490 2.488453 17 H 3.875647 3.407412 4.300118 4.962061 4.302352 18 O 4.258196 3.012548 2.537589 4.743963 6.185345 19 H 6.644394 5.268137 4.859442 7.260796 8.481475 20 O 5.160336 4.192063 4.640600 6.136610 6.185345 16 17 18 19 20 16 H 0.000000 17 H 2.474931 0.000000 18 O 6.136610 4.640600 0.000000 19 H 7.849882 5.699291 2.796703 0.000000 20 O 4.743963 2.537589 4.608940 4.510609 0.000000 Stoichiometry C10H7NO2 Framework group C2[C2(HCCN),X(C8H6O2)] Deg. of freedom 26 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002336 -1.153955 1.575680 2 6 0 0.000000 -0.667313 2.994019 3 1 0 0.001436 -1.358680 3.826901 4 6 0 -0.000000 0.667313 2.994019 5 6 0 0.002336 1.153955 1.575680 6 7 0 0.000000 0.000000 0.762265 7 6 0 -0.000000 -0.000000 -0.665876 8 6 0 -0.792287 -0.919346 -1.362535 9 6 0 -0.780867 -0.919263 -2.756630 10 6 0 -0.000000 -0.000000 -3.458654 11 6 0 0.780867 0.919263 -2.756630 12 6 0 0.792287 0.919346 -1.362535 13 1 0 1.398405 1.633162 -0.818449 14 1 0 1.392188 1.639365 -3.293365 15 1 0 -0.000000 -0.000000 -4.545041 16 1 0 -1.392188 -1.639365 -3.293365 17 1 0 -1.398405 -1.633162 -0.818449 18 8 0 0.007436 2.304458 1.194987 19 1 0 -0.001436 1.358680 3.826901 20 8 0 -0.007436 -2.304458 1.194987 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6561199 0.6262587 0.4796363 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 99 symmetry adapted cartesian basis functions of B symmetry. There are 110 symmetry adapted basis functions of A symmetry. There are 99 symmetry adapted basis functions of B symmetry. 209 basis functions, 392 primitive gaussians, 209 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 725.3295861581 Hartrees. NAtoms= 20 NActive= 20 NUniq= 12 SFac= 2.78D+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= 209 RedAO= T EigKep= 4.64D-04 NBF= 110 99 NBsUse= 209 1.00D-06 EigRej= -1.00D+00 NBFU= 110 99 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128779/Gau-185149.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 (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (A) (A) (B) 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) = -590.478843817 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 209 NBasis= 209 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 209 NOA= 45 NOB= 45 NVA= 164 NVB= 164 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 1.89D-14 2.56D-09 XBig12= 1.68D+02 7.87D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.89D-14 2.56D-09 XBig12= 4.60D+01 1.76D+00. 39 vectors produced by pass 2 Test12= 1.89D-14 2.56D-09 XBig12= 1.21D+00 2.05D-01. 39 vectors produced by pass 3 Test12= 1.89D-14 2.56D-09 XBig12= 1.67D-02 2.25D-02. 39 vectors produced by pass 4 Test12= 1.89D-14 2.56D-09 XBig12= 7.27D-05 1.94D-03. 39 vectors produced by pass 5 Test12= 1.89D-14 2.56D-09 XBig12= 2.31D-07 7.49D-05. 24 vectors produced by pass 6 Test12= 1.89D-14 2.56D-09 XBig12= 4.20D-10 2.49D-06. 4 vectors produced by pass 7 Test12= 1.89D-14 2.56D-09 XBig12= 5.66D-13 1.08D-07. 2 vectors produced by pass 8 Test12= 1.89D-14 2.56D-09 XBig12= 9.00D-16 4.76D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 264 with 39 vectors. Isotropic polarizability for W= 0.000000 106.39 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 (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15914 -19.15913 -14.39639 -10.32243 -10.32241 Alpha occ. eigenvalues -- -10.23998 -10.23643 -10.23556 -10.19513 -10.19513 Alpha occ. eigenvalues -- -10.19437 -10.19427 -10.19285 -1.08113 -1.06327 Alpha occ. eigenvalues -- -0.97337 -0.86755 -0.82821 -0.75089 -0.74503 Alpha occ. eigenvalues -- -0.68572 -0.64179 -0.62755 -0.59436 -0.56951 Alpha occ. eigenvalues -- -0.51461 -0.50624 -0.48373 -0.47932 -0.46989 Alpha occ. eigenvalues -- -0.45003 -0.44338 -0.43785 -0.43075 -0.42334 Alpha occ. eigenvalues -- -0.40470 -0.37421 -0.36702 -0.35410 -0.31241 Alpha occ. eigenvalues -- -0.30751 -0.30060 -0.27448 -0.25327 -0.23835 Alpha virt. eigenvalues -- -0.10033 -0.01234 -0.00313 0.05930 0.06244 Alpha virt. eigenvalues -- 0.08856 0.10658 0.13467 0.14536 0.15533 Alpha virt. eigenvalues -- 0.15811 0.17305 0.18516 0.18725 0.21862 Alpha virt. eigenvalues -- 0.22271 0.24504 0.29635 0.30264 0.30266 Alpha virt. eigenvalues -- 0.32273 0.34660 0.34723 0.40813 0.42273 Alpha virt. eigenvalues -- 0.47125 0.48768 0.50782 0.50798 0.52314 Alpha virt. eigenvalues -- 0.53006 0.55529 0.56094 0.57099 0.57327 Alpha virt. eigenvalues -- 0.58519 0.58960 0.59844 0.60197 0.60972 Alpha virt. eigenvalues -- 0.61645 0.61806 0.63740 0.64227 0.65989 Alpha virt. eigenvalues -- 0.67720 0.68188 0.72905 0.74514 0.76308 Alpha virt. eigenvalues -- 0.80985 0.81446 0.83408 0.83669 0.84163 Alpha virt. eigenvalues -- 0.84302 0.85551 0.86987 0.88476 0.91087 Alpha virt. eigenvalues -- 0.92963 0.93868 0.94326 0.95835 0.98140 Alpha virt. eigenvalues -- 0.98871 1.01679 1.03329 1.03867 1.07659 Alpha virt. eigenvalues -- 1.08012 1.12666 1.12940 1.14236 1.15471 Alpha virt. eigenvalues -- 1.20117 1.20144 1.25919 1.27971 1.33415 Alpha virt. eigenvalues -- 1.34002 1.35274 1.40038 1.41497 1.41928 Alpha virt. eigenvalues -- 1.42881 1.44676 1.46498 1.47095 1.49040 Alpha virt. eigenvalues -- 1.50607 1.54682 1.62632 1.63480 1.72238 Alpha virt. eigenvalues -- 1.72722 1.73849 1.75113 1.77473 1.77888 Alpha virt. eigenvalues -- 1.78688 1.81009 1.85405 1.87286 1.89429 Alpha virt. eigenvalues -- 1.90389 1.90727 1.93806 1.96057 1.96145 Alpha virt. eigenvalues -- 1.97762 2.03095 2.05159 2.06948 2.10430 Alpha virt. eigenvalues -- 2.10561 2.13972 2.15441 2.15809 2.18220 Alpha virt. eigenvalues -- 2.23556 2.26572 2.27217 2.29917 2.30605 Alpha virt. eigenvalues -- 2.34570 2.36683 2.38099 2.44398 2.47449 Alpha virt. eigenvalues -- 2.54475 2.57870 2.59450 2.60331 2.61784 Alpha virt. eigenvalues -- 2.68248 2.68449 2.69231 2.72366 2.73897 Alpha virt. eigenvalues -- 2.74053 2.78808 2.82432 2.92531 2.92681 Alpha virt. eigenvalues -- 2.95838 2.98957 3.07337 3.15870 3.30341 Alpha virt. eigenvalues -- 3.42561 4.00213 4.06501 4.08043 4.11390 Alpha virt. eigenvalues -- 4.12237 4.15335 4.19017 4.32185 4.36517 Alpha virt. eigenvalues -- 4.37224 4.55227 4.74583 4.83673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.344759 0.360869 -0.029907 -0.016921 -0.058435 0.236190 2 C 0.360869 5.193766 0.358394 0.468965 -0.016921 -0.114631 3 H -0.029907 0.358394 0.519586 -0.031995 0.003598 0.003900 4 C -0.016921 0.468965 -0.031995 5.193766 0.360869 -0.114631 5 C -0.058435 -0.016921 0.003598 0.360869 4.344759 0.236190 6 N 0.236190 -0.114631 0.003900 -0.114631 0.236190 7.481215 7 C -0.017737 0.005807 -0.000039 0.005807 -0.017737 0.183562 8 C -0.001353 0.000638 -0.000002 -0.000525 0.002958 -0.055073 9 C 0.000057 -0.000004 -0.000000 0.000002 -0.000054 0.004844 10 C 0.000012 0.000000 0.000000 0.000000 0.000012 0.000344 11 C -0.000054 0.000002 -0.000000 -0.000004 0.000057 0.004844 12 C 0.002958 -0.000525 0.000002 0.000638 -0.001353 -0.055073 13 H -0.000074 -0.000012 0.000000 0.000011 0.004116 -0.010923 14 H 0.000001 -0.000000 0.000000 -0.000000 -0.000007 -0.000119 15 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000004 16 H -0.000007 -0.000000 0.000000 -0.000000 0.000001 -0.000119 17 H 0.004116 0.000011 0.000001 -0.000012 -0.000074 -0.010923 18 O -0.000181 0.004837 -0.000047 -0.066590 0.576886 -0.082505 19 H 0.003598 -0.031995 -0.002727 0.358394 -0.029907 0.003900 20 O 0.576886 -0.066590 0.000459 0.004837 -0.000181 -0.082505 7 8 9 10 11 12 1 C -0.017737 -0.001353 0.000057 0.000012 -0.000054 0.002958 2 C 0.005807 0.000638 -0.000004 0.000000 0.000002 -0.000525 3 H -0.000039 -0.000002 -0.000000 0.000000 -0.000000 0.000002 4 C 0.005807 -0.000525 0.000002 0.000000 -0.000004 0.000638 5 C -0.017737 0.002958 -0.000054 0.000012 0.000057 -0.001353 6 N 0.183562 -0.055073 0.004844 0.000344 0.004844 -0.055073 7 C 4.578366 0.538505 -0.008925 -0.038296 -0.008925 0.538505 8 C 0.538505 4.948619 0.526673 -0.037251 -0.042832 -0.065124 9 C -0.008925 0.526673 4.862456 0.546469 -0.023779 -0.042832 10 C -0.038296 -0.037251 0.546469 4.853829 0.546469 -0.037251 11 C -0.008925 -0.042832 -0.023779 0.546469 4.862456 0.526673 12 C 0.538505 -0.065124 -0.042832 -0.037251 0.526673 4.948619 13 H -0.035811 0.005736 0.000212 0.004627 -0.039874 0.351606 14 H 0.003661 0.000770 0.004604 -0.042277 0.358478 -0.038923 15 H 0.000569 0.004816 -0.042875 0.360360 -0.042875 0.004816 16 H 0.003661 -0.038923 0.358478 -0.042277 0.004604 0.000770 17 H -0.035811 0.351606 -0.039874 0.004627 0.000212 0.005736 18 O 0.001874 0.000009 -0.000007 0.000004 0.000042 -0.001498 19 H -0.000039 0.000002 -0.000000 0.000000 -0.000000 -0.000002 20 O 0.001874 -0.001498 0.000042 0.000004 -0.000007 0.000009 13 14 15 16 17 18 1 C -0.000074 0.000001 0.000000 -0.000007 0.004116 -0.000181 2 C -0.000012 -0.000000 0.000000 -0.000000 0.000011 0.004837 3 H 0.000000 0.000000 -0.000000 0.000000 0.000001 -0.000047 4 C 0.000011 -0.000000 0.000000 -0.000000 -0.000012 -0.066590 5 C 0.004116 -0.000007 0.000000 0.000001 -0.000074 0.576886 6 N -0.010923 -0.000119 0.000004 -0.000119 -0.010923 -0.082505 7 C -0.035811 0.003661 0.000569 0.003661 -0.035811 0.001874 8 C 0.005736 0.000770 0.004816 -0.038923 0.351606 0.000009 9 C 0.000212 0.004604 -0.042875 0.358478 -0.039874 -0.000007 10 C 0.004627 -0.042277 0.360360 -0.042277 0.004627 0.000004 11 C -0.039874 0.358478 -0.042875 0.004604 0.000212 0.000042 12 C 0.351606 -0.038923 0.004816 0.000770 0.005736 -0.001498 13 H 0.563626 -0.005520 -0.000155 0.000014 -0.000146 0.007296 14 H -0.005520 0.588417 -0.005482 -0.000188 0.000014 -0.000003 15 H -0.000155 -0.005482 0.593449 -0.005482 -0.000155 0.000000 16 H 0.000014 -0.000188 -0.005482 0.588417 -0.005520 -0.000000 17 H -0.000146 0.000014 -0.000155 -0.005520 0.563626 0.000004 18 O 0.007296 -0.000003 0.000000 -0.000000 0.000004 8.022554 19 H 0.000001 0.000000 -0.000000 0.000000 0.000000 0.000459 20 O 0.000004 -0.000000 0.000000 -0.000003 0.007296 -0.000020 19 20 1 C 0.003598 0.576886 2 C -0.031995 -0.066590 3 H -0.002727 0.000459 4 C 0.358394 0.004837 5 C -0.029907 -0.000181 6 N 0.003900 -0.082505 7 C -0.000039 0.001874 8 C 0.000002 -0.001498 9 C -0.000000 0.000042 10 C 0.000000 0.000004 11 C -0.000000 -0.000007 12 C -0.000002 0.000009 13 H 0.000001 0.000004 14 H 0.000000 -0.000000 15 H -0.000000 0.000000 16 H 0.000000 -0.000003 17 H 0.000000 0.007296 18 O 0.000459 -0.000020 19 H 0.519586 -0.000047 20 O -0.000047 8.022554 Mulliken charges: 1 1 C 0.595221 2 C -0.162611 3 H 0.178778 4 C -0.162611 5 C 0.595221 6 N -0.628491 7 C 0.301132 8 C -0.137752 9 C -0.145487 10 C -0.119406 11 C -0.145487 12 C -0.137752 13 H 0.155267 14 H 0.136575 15 H 0.133009 16 H 0.136575 17 H 0.155267 18 O -0.463113 19 H 0.178778 20 O -0.463113 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.595221 2 C 0.016167 4 C 0.016167 5 C 0.595221 6 N -0.628491 7 C 0.301132 8 C 0.017515 9 C -0.008912 10 C 0.013603 11 C -0.008912 12 C 0.017515 18 O -0.463113 20 O -0.463113 APT charges: 1 1 C 0.989032 2 C -0.117815 3 H 0.066486 4 C -0.117815 5 C 0.989032 6 N -0.948349 7 C 0.419200 8 C -0.089846 9 C 0.010962 10 C -0.035854 11 C 0.010962 12 C -0.089846 13 H 0.059523 14 H 0.015938 15 H 0.018176 16 H 0.015938 17 H 0.059523 18 O -0.660865 19 H 0.066486 20 O -0.660865 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.989032 2 C -0.051329 4 C -0.051329 5 C 0.989032 6 N -0.948349 7 C 0.419200 8 C -0.030323 9 C 0.026899 10 C -0.017678 11 C 0.026899 12 C -0.030323 18 O -0.660865 20 O -0.660865 Electronic spatial extent (au): = 2258.4775 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 1.2542 Tot= 1.2542 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.4544 YY= -83.2812 ZZ= -55.0001 XY= 3.8995 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5425 YY= -13.3693 ZZ= 14.9118 XY= 3.8995 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 31.4834 XYY= -0.0000 XXY= -0.0000 XXZ= 2.8445 XZZ= -0.0000 YZZ= -0.0000 YYZ= -7.5731 XYZ= -8.2943 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -179.6172 YYYY= -776.4544 ZZZZ= -1820.1590 XXXY= -57.7399 XXXZ= 0.0000 YYYX= -53.6779 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -131.0934 XXZZ= -394.1668 YYZZ= -448.1082 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.8748 N-N= 7.253295861581D+02 E-N=-2.824956649302D+03 KE= 5.849909884965D+02 Symmetry A KE= 3.467363511593D+02 Symmetry B KE= 2.382546373372D+02 Exact polarizability: 58.904 21.090 113.768 -0.000 0.000 146.486 Approx polarizability: 98.505 41.820 236.424 0.000 0.000 202.908 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 --- -3.0121 -2.9976 -0.0011 -0.0011 -0.0010 2.8923 Low frequencies --- 50.5800 82.5768 113.8696 Diagonal vibrational polarizability: 31.3558167 13.5645203 19.4624574 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 B B Frequencies -- 50.5737 82.5767 113.8694 Red. masses -- 4.5661 5.1553 6.7902 Frc consts -- 0.0069 0.0207 0.0519 IR Inten -- 0.5951 4.8057 4.1525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.01 -0.04 0.02 -0.04 0.01 0.05 -0.10 2 6 -0.05 0.00 0.00 0.26 -0.03 -0.02 -0.15 -0.09 -0.06 3 1 -0.11 -0.00 0.00 0.43 -0.05 -0.04 -0.22 -0.17 -0.12 4 6 0.05 -0.00 0.00 0.26 -0.03 0.02 -0.15 -0.09 0.06 5 6 0.09 -0.00 0.01 -0.04 0.02 0.04 0.01 0.05 0.10 6 7 0.00 0.00 -0.00 -0.21 0.05 -0.00 -0.04 0.12 -0.00 7 6 0.00 0.00 -0.01 -0.15 0.06 -0.00 -0.06 0.13 -0.00 8 6 0.17 -0.15 -0.01 -0.08 0.03 -0.04 -0.06 0.07 0.08 9 6 0.18 -0.15 -0.01 0.09 -0.06 -0.04 -0.01 -0.12 0.08 10 6 -0.00 -0.00 -0.01 0.18 -0.11 -0.00 0.04 -0.23 0.00 11 6 -0.18 0.15 -0.01 0.09 -0.06 0.04 -0.01 -0.12 -0.08 12 6 -0.17 0.15 -0.01 -0.08 0.03 0.04 -0.06 0.07 -0.08 13 1 -0.31 0.27 -0.02 -0.15 0.06 0.07 -0.09 0.14 -0.14 14 1 -0.32 0.27 -0.01 0.15 -0.09 0.07 0.00 -0.19 -0.15 15 1 -0.00 0.00 -0.01 0.33 -0.19 -0.00 0.11 -0.38 0.00 16 1 0.32 -0.27 -0.01 0.15 -0.09 -0.07 0.00 -0.19 0.15 17 1 0.31 -0.27 -0.02 -0.15 0.06 -0.07 -0.09 0.14 0.14 18 8 0.18 0.00 0.02 -0.13 0.04 0.08 0.20 0.09 0.22 19 1 0.11 0.00 0.00 0.43 -0.05 0.04 -0.22 -0.17 0.12 20 8 -0.18 -0.00 0.02 -0.13 0.04 -0.08 0.20 0.09 -0.22 4 5 6 B B A Frequencies -- 160.8012 270.0168 285.8295 Red. masses -- 8.5175 5.4474 4.4987 Frc consts -- 0.1298 0.2340 0.2165 IR Inten -- 3.1621 0.1906 0.6843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.06 0.06 -0.08 0.03 0.12 0.00 0.03 2 6 -0.03 0.06 0.04 -0.03 -0.01 0.02 0.31 0.00 0.03 3 1 0.04 0.11 0.08 -0.11 0.01 0.04 0.58 -0.01 0.02 4 6 -0.03 0.06 -0.04 -0.03 -0.01 -0.02 -0.31 -0.00 0.03 5 6 -0.03 -0.02 -0.06 0.06 -0.08 -0.03 -0.12 -0.00 0.03 6 7 -0.35 -0.06 0.00 0.19 -0.08 0.00 0.00 0.00 -0.00 7 6 -0.21 -0.07 -0.00 -0.06 0.14 0.00 -0.00 -0.00 -0.03 8 6 -0.13 -0.03 -0.13 -0.16 0.22 0.03 0.00 0.01 -0.06 9 6 0.02 0.05 -0.13 -0.01 0.05 0.03 -0.00 0.01 -0.06 10 6 0.09 0.09 -0.00 0.18 -0.14 0.00 0.00 -0.00 -0.07 11 6 0.02 0.05 0.13 -0.01 0.05 -0.03 0.00 -0.01 -0.06 12 6 -0.13 -0.03 0.13 -0.16 0.22 -0.03 -0.00 -0.01 -0.06 13 1 -0.19 -0.07 0.22 -0.23 0.30 -0.06 -0.00 0.00 -0.07 14 1 0.08 0.08 0.24 0.00 0.01 -0.06 0.01 -0.01 -0.05 15 1 0.20 0.16 -0.00 0.41 -0.37 0.00 -0.00 0.00 -0.07 16 1 0.08 0.08 -0.24 0.00 0.01 0.06 -0.01 0.01 -0.05 17 1 -0.19 -0.07 -0.22 -0.23 0.30 0.06 0.00 -0.00 -0.07 18 8 0.33 -0.04 -0.12 -0.02 -0.11 -0.14 0.13 0.01 0.09 19 1 0.04 0.11 -0.08 -0.11 0.01 -0.04 -0.58 0.01 0.02 20 8 0.33 -0.04 0.12 -0.02 -0.11 0.14 -0.13 -0.01 0.09 7 8 9 A B A Frequencies -- 291.5121 373.1401 417.5542 Red. masses -- 7.9299 5.8274 3.0180 Frc consts -- 0.3970 0.4780 0.3100 IR Inten -- 7.0995 0.0757 0.8664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.11 0.12 0.05 0.00 0.00 0.00 0.00 2 6 -0.16 0.01 0.11 -0.03 0.05 0.01 0.00 -0.00 0.00 3 1 -0.29 -0.03 0.08 -0.19 0.07 0.03 0.00 -0.00 0.00 4 6 0.16 -0.01 0.11 -0.03 0.05 -0.01 -0.00 0.00 0.00 5 6 0.05 -0.01 0.11 0.12 0.05 -0.00 -0.00 -0.00 0.00 6 7 0.00 -0.00 -0.00 0.31 -0.00 0.00 0.00 -0.00 0.01 7 6 -0.00 0.00 -0.09 -0.13 -0.20 0.00 0.00 -0.00 0.01 8 6 0.02 0.03 -0.19 -0.18 -0.14 -0.10 0.16 -0.14 0.01 9 6 -0.01 0.04 -0.22 -0.02 0.01 -0.13 -0.16 0.14 0.00 10 6 0.00 -0.00 -0.26 0.11 0.01 0.00 0.00 -0.00 0.00 11 6 0.01 -0.04 -0.22 -0.02 0.01 0.13 0.16 -0.14 0.00 12 6 -0.02 -0.03 -0.19 -0.18 -0.14 0.10 -0.16 0.14 0.01 13 1 -0.01 0.01 -0.24 -0.21 -0.21 0.24 -0.35 0.30 -0.00 14 1 0.05 -0.05 -0.18 0.03 0.07 0.26 0.34 -0.29 0.01 15 1 0.00 -0.00 -0.26 0.27 0.02 0.00 -0.00 0.00 0.00 16 1 -0.05 0.05 -0.18 0.03 0.07 -0.26 -0.34 0.29 0.01 17 1 0.01 -0.01 -0.24 -0.21 -0.21 -0.24 0.35 -0.30 -0.00 18 8 -0.09 0.05 0.30 -0.03 0.09 0.11 0.00 -0.01 -0.02 19 1 0.29 0.03 0.08 -0.19 0.07 -0.03 -0.00 0.00 0.00 20 8 0.09 -0.05 0.30 -0.03 0.09 -0.11 -0.00 0.01 -0.02 10 11 12 A B B Frequencies -- 464.1218 511.2962 588.2986 Red. masses -- 9.4337 3.4127 3.9458 Frc consts -- 1.1973 0.5257 0.8046 IR Inten -- 9.8811 3.3981 3.3463 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.06 -0.17 -0.06 -0.02 0.04 -0.00 -0.13 0.08 2 6 -0.00 0.01 -0.31 0.01 0.03 0.04 -0.00 0.16 0.15 3 1 -0.01 0.01 -0.32 0.11 0.10 0.10 0.01 0.43 0.37 4 6 0.00 -0.01 -0.31 0.01 0.03 -0.04 -0.00 0.16 -0.15 5 6 0.00 0.06 -0.17 -0.06 -0.02 -0.04 -0.00 -0.13 -0.08 6 7 0.00 0.00 -0.22 -0.08 -0.04 -0.00 0.00 -0.11 -0.00 7 6 -0.00 0.00 -0.10 0.26 -0.19 -0.00 -0.05 0.08 -0.00 8 6 -0.03 -0.07 0.08 0.02 0.02 -0.01 0.00 0.06 0.00 9 6 -0.06 -0.04 0.11 -0.11 0.08 -0.00 0.04 -0.04 0.01 10 6 0.00 0.00 0.21 0.14 -0.14 0.00 -0.07 0.04 0.00 11 6 0.06 0.04 0.11 -0.11 0.08 0.00 0.04 -0.04 -0.01 12 6 0.03 0.07 0.08 0.02 0.02 0.01 0.00 0.06 -0.00 13 1 -0.02 0.02 0.19 -0.22 0.24 -0.01 0.10 -0.00 -0.03 14 1 0.05 -0.02 0.03 -0.37 0.28 -0.02 0.14 -0.15 -0.04 15 1 -0.00 0.00 0.21 0.20 -0.17 0.00 -0.07 0.03 0.00 16 1 -0.05 0.02 0.03 -0.37 0.28 0.02 0.14 -0.15 0.04 17 1 0.02 -0.02 0.19 -0.22 0.24 0.01 0.10 -0.00 0.03 18 8 -0.00 0.22 0.27 0.01 0.02 0.06 -0.00 -0.05 0.17 19 1 0.01 -0.01 -0.32 0.11 0.10 -0.10 0.01 0.43 -0.37 20 8 0.00 -0.22 0.27 0.01 0.02 -0.06 -0.00 -0.05 -0.17 13 14 15 B A B Frequencies -- 624.9766 627.5157 634.9351 Red. masses -- 2.9510 9.4945 3.7674 Frc consts -- 0.6791 2.2028 0.8948 IR Inten -- 0.1163 16.6505 0.9107 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 -0.00 -0.01 -0.32 0.03 -0.14 0.02 -0.03 2 6 0.02 -0.00 -0.00 0.01 -0.03 -0.02 -0.02 0.01 -0.03 3 1 -0.60 -0.00 -0.00 0.01 0.23 0.20 0.52 -0.02 -0.06 4 6 0.02 -0.00 0.00 -0.01 0.03 -0.02 -0.02 0.01 0.03 5 6 0.18 0.00 0.00 0.01 0.32 0.03 -0.14 0.02 0.03 6 7 -0.14 0.00 0.00 0.00 -0.00 0.19 0.16 -0.01 0.00 7 6 0.05 0.04 0.00 -0.00 -0.00 0.22 0.04 0.07 0.00 8 6 0.06 0.07 -0.10 0.09 0.10 0.02 0.06 0.09 -0.15 9 6 -0.06 -0.08 -0.10 0.09 0.10 -0.01 -0.09 -0.12 -0.16 10 6 -0.04 -0.05 -0.00 0.00 0.00 -0.20 -0.07 -0.05 -0.00 11 6 -0.06 -0.08 0.10 -0.09 -0.10 -0.01 -0.09 -0.12 0.16 12 6 0.06 0.07 0.10 -0.09 -0.10 0.02 0.06 0.09 0.15 13 1 0.04 0.14 0.03 -0.01 -0.04 -0.15 0.15 0.07 0.07 14 1 -0.12 -0.08 0.04 -0.02 -0.03 0.16 -0.05 -0.21 0.09 15 1 0.04 0.12 -0.00 -0.00 -0.00 -0.20 0.15 0.12 -0.00 16 1 -0.12 -0.08 -0.04 0.02 0.03 0.16 -0.05 -0.21 -0.09 17 1 0.04 0.14 -0.03 0.01 0.04 -0.15 0.15 0.07 -0.07 18 8 -0.05 0.00 -0.00 0.00 0.34 -0.11 0.04 -0.00 -0.01 19 1 -0.60 -0.00 0.00 -0.01 -0.23 0.20 0.52 -0.02 0.06 20 8 -0.05 0.00 0.00 -0.00 -0.34 -0.11 0.04 -0.00 0.01 16 17 18 B B A Frequencies -- 696.5627 707.3587 721.5166 Red. masses -- 4.2140 2.6784 6.3822 Frc consts -- 1.2047 0.7896 1.9576 IR Inten -- 13.0929 53.3138 0.0250 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.17 -0.00 -0.00 0.12 0.04 -0.13 0.04 2 6 0.00 0.18 -0.13 -0.00 -0.11 0.10 -0.02 -0.01 0.19 3 1 -0.05 0.12 -0.18 0.00 -0.05 0.16 -0.04 0.08 0.28 4 6 0.00 0.18 0.13 -0.00 -0.11 -0.10 0.02 0.01 0.19 5 6 0.01 -0.01 0.17 -0.00 -0.00 -0.12 -0.04 0.13 0.04 6 7 -0.02 -0.04 -0.00 -0.00 0.03 -0.00 0.00 -0.00 -0.01 7 6 -0.09 0.08 0.00 -0.08 0.08 -0.00 0.00 -0.00 -0.22 8 6 0.08 -0.08 0.00 0.06 -0.03 -0.01 -0.13 -0.15 -0.08 9 6 -0.12 0.10 0.01 -0.10 0.08 -0.01 -0.15 -0.17 -0.07 10 6 0.09 -0.08 -0.00 0.05 -0.05 0.00 -0.00 0.00 0.25 11 6 -0.12 0.10 -0.01 -0.10 0.08 0.01 0.15 0.17 -0.07 12 6 0.08 -0.08 -0.00 0.06 -0.03 0.01 0.13 0.15 -0.08 13 1 0.34 -0.30 0.00 0.39 -0.29 -0.01 0.05 0.08 0.11 14 1 -0.00 0.01 -0.01 0.12 -0.13 -0.01 0.04 0.05 -0.35 15 1 0.35 -0.30 -0.00 0.40 -0.33 0.00 -0.00 0.00 0.25 16 1 -0.00 0.01 0.01 0.12 -0.13 0.01 -0.04 -0.05 -0.35 17 1 0.34 -0.30 -0.00 0.39 -0.29 0.01 -0.05 -0.08 0.11 18 8 -0.00 -0.10 0.02 0.00 0.06 -0.01 0.01 0.13 -0.08 19 1 -0.05 0.12 0.18 0.00 -0.05 -0.16 0.04 -0.08 0.28 20 8 -0.00 -0.10 -0.02 0.00 0.06 0.01 -0.01 -0.13 -0.08 19 20 21 A B B Frequencies -- 761.9281 770.8506 838.9462 Red. masses -- 8.5225 1.7285 2.0388 Frc consts -- 2.9150 0.6052 0.8455 IR Inten -- 1.6222 22.1658 63.5190 Atom AN X Y Z X Y Z X Y Z 1 6 0.52 0.01 -0.01 -0.01 0.01 -0.02 0.16 -0.00 -0.00 2 6 -0.21 0.00 -0.02 0.01 0.01 -0.03 -0.12 0.00 -0.00 3 1 -0.40 -0.00 -0.03 -0.08 -0.02 -0.05 0.67 0.00 -0.00 4 6 0.21 -0.00 -0.02 0.01 0.01 0.03 -0.12 0.00 0.00 5 6 -0.52 -0.01 -0.01 -0.01 0.01 0.02 0.16 -0.00 0.00 6 7 -0.00 -0.00 0.01 -0.03 -0.02 -0.00 -0.08 0.00 -0.00 7 6 0.00 -0.00 0.03 0.14 -0.12 -0.00 0.01 -0.01 -0.00 8 6 0.02 0.02 0.01 -0.07 0.05 0.00 0.00 0.00 0.00 9 6 0.02 0.02 0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 10 6 -0.00 0.00 -0.03 -0.08 0.07 -0.00 -0.01 0.01 0.00 11 6 -0.02 -0.02 0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 12 6 -0.02 -0.02 0.01 -0.07 0.05 -0.00 0.00 0.00 -0.00 13 1 -0.03 -0.01 0.00 0.11 -0.10 -0.01 -0.02 0.02 -0.01 14 1 -0.01 -0.00 0.04 0.41 -0.34 -0.01 0.04 -0.03 -0.00 15 1 0.00 -0.00 -0.03 0.41 -0.36 -0.00 0.06 -0.06 0.00 16 1 0.01 0.00 0.04 0.41 -0.34 0.01 0.04 -0.03 0.00 17 1 0.03 0.01 0.00 0.11 -0.10 0.01 -0.02 0.02 0.01 18 8 0.13 -0.01 0.01 0.00 0.00 -0.00 -0.04 -0.00 -0.00 19 1 0.40 0.00 -0.03 -0.08 -0.02 0.05 0.67 0.00 0.00 20 8 -0.13 0.01 0.01 0.00 0.00 0.00 -0.04 -0.00 0.00 22 23 24 A B A Frequencies -- 843.4469 916.9624 963.3747 Red. masses -- 1.2522 1.3984 1.3687 Frc consts -- 0.5248 0.6927 0.7484 IR Inten -- 0.0012 3.1061 0.0119 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.01 2 6 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.02 3 1 -0.00 -0.00 0.00 -0.02 0.02 0.02 0.01 -0.02 0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.02 5 6 -0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.01 6 7 -0.00 0.00 -0.00 0.02 0.03 -0.00 -0.00 -0.00 -0.02 7 6 0.00 -0.00 -0.00 -0.05 0.04 -0.00 -0.00 -0.00 -0.02 8 6 0.07 -0.05 -0.00 0.07 -0.07 0.00 -0.06 0.05 0.00 9 6 0.05 -0.04 -0.00 -0.01 0.01 -0.01 0.08 -0.05 0.01 10 6 -0.00 -0.00 0.00 -0.07 0.06 -0.00 -0.00 0.00 -0.01 11 6 -0.05 0.04 -0.00 -0.01 0.01 0.01 -0.08 0.05 0.01 12 6 -0.07 0.05 -0.00 0.07 -0.07 -0.00 0.06 -0.05 0.00 13 1 0.41 -0.35 -0.00 -0.43 0.35 0.01 -0.33 0.28 0.01 14 1 0.34 -0.28 -0.00 0.06 -0.05 0.01 0.41 -0.36 0.02 15 1 0.00 -0.00 0.00 0.44 -0.36 -0.00 0.00 -0.00 -0.01 16 1 -0.34 0.28 -0.00 0.06 -0.05 -0.01 -0.41 0.36 0.02 17 1 -0.41 0.35 -0.00 -0.43 0.35 -0.01 0.33 -0.28 0.01 18 8 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 19 1 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.01 0.02 0.00 20 8 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 25 26 27 A A B Frequencies -- 965.0296 968.6612 992.2588 Red. masses -- 6.5335 1.2791 1.2528 Frc consts -- 3.5849 0.7071 0.7267 IR Inten -- 9.6733 0.1182 0.1838 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.15 -0.00 -0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 -0.28 -0.11 -0.00 -0.01 -0.00 0.00 -0.00 3 1 -0.07 0.30 -0.07 0.70 0.00 -0.00 0.00 -0.01 -0.01 4 6 -0.01 -0.01 -0.28 0.11 0.00 -0.01 -0.00 0.00 0.00 5 6 0.00 0.01 0.15 0.00 0.00 0.00 0.00 0.00 -0.00 6 7 0.00 -0.00 0.32 -0.00 0.00 0.01 -0.00 -0.01 -0.00 7 6 -0.00 0.00 0.22 0.00 -0.00 0.00 -0.01 0.00 -0.00 8 6 -0.06 -0.04 -0.02 -0.00 -0.00 -0.00 -0.02 0.02 -0.00 9 6 -0.10 -0.16 -0.14 -0.00 -0.00 -0.00 0.06 -0.05 0.00 10 6 -0.00 0.00 0.04 -0.00 0.00 0.00 -0.07 0.06 -0.00 11 6 0.10 0.16 -0.14 0.00 0.00 -0.00 0.06 -0.05 -0.00 12 6 0.06 0.04 -0.02 0.00 0.00 -0.00 -0.02 0.02 0.00 13 1 -0.03 0.17 -0.07 0.01 -0.00 -0.00 0.18 -0.15 -0.01 14 1 0.22 -0.03 -0.28 -0.00 0.01 -0.01 -0.39 0.33 -0.00 15 1 0.00 -0.00 0.03 0.00 -0.00 0.00 0.44 -0.38 -0.00 16 1 -0.22 0.03 -0.28 0.00 -0.01 -0.01 -0.39 0.33 0.00 17 1 0.03 -0.17 -0.07 -0.01 0.00 -0.00 0.18 -0.15 0.01 18 8 -0.00 -0.07 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 19 1 0.07 -0.30 -0.07 -0.70 -0.00 -0.00 0.00 -0.01 0.01 20 8 0.00 0.07 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 28 29 30 A B A Frequencies -- 1021.0573 1041.6592 1060.1377 Red. masses -- 6.1590 3.8791 2.1191 Frc consts -- 3.7832 2.4799 1.4032 IR Inten -- 0.2664 7.3258 0.2454 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.16 0.00 -0.00 0.03 2 6 0.00 -0.00 0.01 0.00 -0.05 0.13 -0.00 0.01 -0.03 3 1 0.01 -0.02 -0.01 0.00 0.34 0.46 0.00 0.18 0.10 4 6 -0.00 0.00 0.01 0.00 -0.05 -0.13 0.00 -0.01 -0.03 5 6 0.00 0.00 -0.00 -0.00 0.00 0.16 -0.00 0.00 0.03 6 7 -0.00 -0.00 -0.01 0.00 0.32 -0.00 0.00 0.00 0.02 7 6 -0.00 -0.00 0.03 0.09 -0.01 -0.00 0.00 -0.00 -0.02 8 6 0.23 0.27 -0.18 -0.05 -0.02 0.03 -0.04 -0.04 -0.06 9 6 -0.04 -0.05 -0.03 -0.02 -0.02 -0.03 0.11 0.13 0.02 10 6 -0.00 -0.00 0.37 0.03 0.03 0.00 -0.00 -0.00 0.15 11 6 0.04 0.05 -0.03 -0.02 -0.02 0.03 -0.11 -0.13 0.02 12 6 -0.23 -0.27 -0.18 -0.05 -0.02 -0.03 0.04 0.04 -0.06 13 1 -0.31 -0.28 -0.12 0.07 -0.11 -0.06 0.15 0.16 -0.34 14 1 0.06 0.04 0.02 -0.00 0.03 0.13 -0.24 -0.28 -0.30 15 1 0.00 -0.00 0.38 0.14 0.15 0.00 -0.00 -0.00 0.16 16 1 -0.06 -0.04 0.02 -0.00 0.03 -0.13 0.24 0.28 -0.30 17 1 0.31 0.28 -0.12 0.07 -0.11 0.06 -0.15 -0.16 -0.34 18 8 0.00 -0.00 0.00 -0.00 -0.10 -0.03 -0.00 -0.01 0.00 19 1 -0.01 0.02 -0.01 0.00 0.34 -0.46 -0.00 -0.18 0.10 20 8 -0.00 0.00 0.00 -0.00 -0.10 0.03 0.00 0.01 0.00 31 32 33 A B B Frequencies -- 1087.9074 1115.6246 1157.9977 Red. masses -- 1.1759 1.7398 4.2285 Frc consts -- 0.8199 1.2758 3.3408 IR Inten -- 11.4066 3.0248 73.1294 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.02 -0.00 -0.03 0.07 0.00 -0.12 0.19 2 6 -0.00 0.04 -0.02 0.00 0.02 -0.04 0.00 0.07 -0.10 3 1 0.00 0.55 0.39 0.00 -0.09 -0.14 -0.00 -0.17 -0.31 4 6 0.00 -0.04 -0.02 0.00 0.02 0.04 0.00 0.07 0.10 5 6 0.00 0.00 0.02 -0.00 -0.03 -0.07 0.00 -0.12 -0.19 6 7 0.00 -0.00 -0.05 -0.01 0.03 -0.00 0.01 0.33 0.00 7 6 -0.00 -0.00 -0.06 0.03 0.04 -0.00 0.04 -0.01 0.00 8 6 0.01 0.02 0.01 -0.03 -0.03 0.10 -0.01 0.00 -0.06 9 6 -0.00 -0.00 0.02 -0.04 -0.04 -0.05 0.01 0.02 0.02 10 6 -0.00 -0.00 -0.03 0.06 0.07 0.00 -0.03 -0.03 -0.00 11 6 0.00 0.00 0.02 -0.04 -0.04 0.05 0.01 0.02 -0.02 12 6 -0.01 -0.02 0.01 -0.03 -0.03 -0.10 -0.01 0.00 0.06 13 1 -0.05 -0.06 0.11 0.10 0.10 -0.43 -0.07 -0.19 0.38 14 1 0.04 0.04 0.11 0.03 0.04 0.26 -0.03 -0.02 -0.11 15 1 -0.00 -0.00 -0.03 0.37 0.43 0.00 -0.19 -0.23 -0.00 16 1 -0.04 -0.04 0.11 0.03 0.04 -0.26 -0.03 -0.02 0.11 17 1 0.05 0.06 0.11 0.10 0.10 0.43 -0.07 -0.19 -0.38 18 8 -0.00 -0.02 0.01 -0.00 -0.01 0.01 -0.00 -0.07 0.03 19 1 -0.00 -0.55 0.39 0.00 -0.09 0.14 -0.00 -0.17 0.31 20 8 0.00 0.02 0.01 -0.00 -0.01 -0.01 -0.00 -0.07 -0.03 34 35 36 B A A Frequencies -- 1195.0609 1214.9157 1231.7553 Red. masses -- 1.0956 1.2100 3.2219 Frc consts -- 0.9219 1.0523 2.8801 IR Inten -- 0.0345 2.3403 16.8839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 -0.01 0.04 -0.00 0.05 -0.19 2 6 0.00 -0.00 0.00 0.00 -0.01 -0.02 0.00 0.03 0.08 3 1 -0.00 0.00 0.00 0.00 -0.05 -0.06 0.00 0.22 0.25 4 6 0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.00 -0.03 0.08 5 6 0.00 0.00 0.00 0.00 0.01 0.04 0.00 -0.05 -0.19 6 7 -0.00 -0.01 -0.00 0.00 0.00 0.02 -0.00 -0.00 -0.06 7 6 -0.00 -0.00 -0.00 0.00 0.00 -0.07 -0.00 -0.00 0.27 8 6 -0.00 -0.00 -0.01 0.02 0.02 0.04 0.01 0.01 0.07 9 6 -0.01 -0.02 0.04 0.03 0.03 -0.03 -0.03 -0.03 -0.09 10 6 0.04 0.05 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 11 6 -0.01 -0.02 -0.04 -0.03 -0.03 -0.03 0.03 0.03 -0.09 12 6 -0.00 -0.00 0.01 -0.02 -0.02 0.04 -0.01 -0.01 0.07 13 1 -0.06 -0.07 0.15 -0.18 -0.22 0.48 0.02 0.03 0.01 14 1 -0.16 -0.19 -0.43 -0.15 -0.17 -0.35 -0.12 -0.14 -0.51 15 1 0.43 0.51 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 -0.16 -0.19 0.43 0.15 0.17 -0.35 0.12 0.14 -0.51 17 1 -0.06 -0.07 -0.15 0.18 0.22 0.48 -0.02 -0.03 0.01 18 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 0.03 19 1 -0.00 0.00 -0.00 -0.00 0.05 -0.06 -0.00 -0.22 0.25 20 8 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.03 37 38 39 B B B Frequencies -- 1338.1518 1351.9787 1371.8661 Red. masses -- 1.8505 3.9064 1.5447 Frc consts -- 1.9523 4.2069 1.7128 IR Inten -- 1.7931 1.2295 0.9368 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.04 0.00 -0.01 0.02 0.00 -0.00 -0.00 2 6 -0.00 -0.07 -0.16 0.00 -0.03 -0.06 -0.00 -0.00 0.00 3 1 0.00 0.57 0.35 0.00 0.22 0.14 0.00 0.00 0.00 4 6 -0.00 -0.07 0.16 0.00 -0.03 0.06 -0.00 -0.00 -0.00 5 6 -0.00 -0.02 -0.04 0.00 -0.01 -0.02 0.00 -0.00 0.00 6 7 0.00 0.01 0.00 -0.01 -0.07 -0.00 -0.01 -0.03 -0.00 7 6 -0.04 -0.05 -0.00 0.18 0.25 0.00 0.02 0.02 0.00 8 6 0.01 0.02 0.02 -0.06 -0.07 -0.12 0.03 0.04 0.11 9 6 0.01 0.02 -0.03 -0.08 -0.09 0.17 0.00 0.00 -0.03 10 6 -0.02 -0.02 0.00 0.09 0.11 0.00 -0.08 -0.09 -0.00 11 6 0.01 0.02 0.03 -0.08 -0.09 -0.17 0.00 0.00 0.03 12 6 0.01 0.02 -0.02 -0.06 -0.07 0.12 0.03 0.04 -0.11 13 1 0.03 0.03 -0.06 -0.13 -0.13 0.26 -0.19 -0.23 0.48 14 1 -0.02 -0.03 -0.07 0.13 0.15 0.40 0.09 0.11 0.28 15 1 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.24 0.28 -0.00 16 1 -0.02 -0.03 0.07 0.13 0.15 -0.40 0.09 0.11 -0.28 17 1 0.03 0.03 0.06 -0.13 -0.13 -0.26 -0.19 -0.23 -0.48 18 8 0.00 0.03 -0.01 -0.00 0.03 -0.01 -0.00 0.01 -0.00 19 1 0.00 0.57 -0.35 0.00 0.22 -0.14 0.00 0.00 -0.00 20 8 0.00 0.03 0.01 -0.00 0.03 0.01 -0.00 0.01 0.00 40 41 42 A B A Frequencies -- 1409.8494 1504.3775 1550.1543 Red. masses -- 7.8555 2.3062 2.2951 Frc consts -- 9.1996 3.0752 3.2494 IR Inten -- 434.7005 5.6902 92.0084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.12 -0.30 0.00 0.01 0.00 0.00 -0.01 0.01 2 6 0.00 0.01 0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 3 1 0.00 0.11 0.12 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 4 6 -0.00 -0.01 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 0.01 -0.12 -0.30 0.00 0.01 -0.00 -0.00 0.01 0.01 6 7 0.00 -0.00 0.53 0.01 0.04 -0.00 0.00 0.00 -0.06 7 6 -0.00 -0.00 -0.22 -0.10 -0.13 -0.00 -0.00 -0.00 0.16 8 6 -0.02 -0.03 -0.08 0.04 0.04 -0.10 -0.07 -0.08 -0.07 9 6 0.04 0.05 0.01 0.01 0.01 0.15 0.07 0.08 -0.11 10 6 -0.00 -0.00 0.03 -0.09 -0.10 -0.00 -0.00 -0.00 0.10 11 6 -0.04 -0.05 0.01 0.01 0.01 -0.15 -0.07 -0.08 -0.11 12 6 0.02 0.03 -0.08 0.04 0.04 0.10 0.07 0.08 -0.07 13 1 -0.08 -0.14 0.26 0.14 0.17 -0.15 -0.11 -0.13 0.43 14 1 0.05 0.06 0.29 0.18 0.21 0.29 0.12 0.15 0.43 15 1 0.00 0.00 0.04 0.42 0.49 -0.00 0.00 0.00 0.12 16 1 -0.05 -0.06 0.29 0.18 0.21 -0.29 -0.12 -0.15 0.43 17 1 0.08 0.14 0.26 0.14 0.17 0.15 0.11 0.13 0.43 18 8 -0.00 0.04 0.04 0.00 -0.01 0.00 -0.00 -0.00 -0.00 19 1 -0.00 -0.11 0.12 -0.00 -0.01 0.01 0.00 0.00 -0.00 20 8 0.00 -0.04 0.04 0.00 -0.01 -0.00 0.00 0.00 -0.00 43 44 45 B A A Frequencies -- 1647.8243 1661.7532 1666.7908 Red. masses -- 5.8619 5.4999 6.7541 Frc consts -- 9.3780 8.9482 11.0555 IR Inten -- 2.3555 21.7903 4.5621 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.00 0.01 0.02 0.00 0.01 0.03 2 6 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.50 0.04 3 1 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.49 4 6 -0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.50 0.04 5 6 0.00 0.01 -0.00 0.00 -0.01 0.02 -0.00 -0.01 0.03 6 7 0.01 0.03 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.01 7 6 -0.20 -0.25 -0.00 0.00 0.00 -0.19 -0.00 -0.00 -0.01 8 6 0.13 0.15 0.10 0.05 0.06 0.29 0.00 0.00 0.01 9 6 -0.14 -0.16 0.08 0.05 0.06 -0.28 0.00 0.00 -0.01 10 6 0.24 0.28 0.00 -0.00 -0.00 0.14 0.00 0.00 0.00 11 6 -0.14 -0.16 -0.08 -0.05 -0.06 -0.28 -0.00 -0.00 -0.01 12 6 0.13 0.15 -0.10 -0.05 -0.06 0.29 -0.00 -0.00 0.01 13 1 0.00 -0.02 0.30 0.17 0.21 -0.30 0.01 0.00 -0.01 14 1 -0.03 -0.03 0.26 0.16 0.18 0.25 0.00 0.00 0.01 15 1 -0.32 -0.37 0.00 0.00 0.00 0.16 -0.00 -0.00 0.00 16 1 -0.03 -0.03 -0.26 -0.16 -0.18 0.25 -0.00 -0.00 0.01 17 1 0.00 -0.02 -0.30 -0.17 -0.21 -0.30 -0.01 -0.00 -0.01 18 8 -0.00 -0.02 0.00 0.00 0.01 -0.01 0.00 0.05 -0.03 19 1 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.49 20 8 -0.00 -0.02 -0.00 -0.00 -0.01 -0.01 -0.00 -0.05 -0.03 46 47 48 B A A Frequencies -- 1805.1391 1856.4713 3187.9026 Red. masses -- 12.4261 12.3483 1.0856 Frc consts -- 23.8564 25.0745 6.5005 IR Inten -- 512.1272 0.0027 0.0017 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.53 0.22 0.00 0.55 0.19 0.00 0.00 -0.00 2 6 -0.00 -0.05 -0.02 0.00 -0.06 -0.03 -0.00 -0.00 0.00 3 1 0.00 0.12 0.10 0.00 0.13 0.11 -0.00 0.00 -0.00 4 6 -0.00 -0.05 0.02 -0.00 0.06 -0.03 0.00 0.00 0.00 5 6 0.00 0.53 -0.22 -0.00 -0.55 0.19 -0.00 -0.00 -0.00 6 7 -0.01 -0.06 -0.00 -0.00 0.00 -0.06 -0.00 0.00 0.00 7 6 0.02 0.05 0.00 -0.00 -0.00 0.05 0.00 0.00 0.00 8 6 -0.01 -0.01 0.01 -0.00 -0.01 -0.02 -0.00 -0.00 0.00 9 6 0.01 0.00 -0.01 -0.00 -0.00 0.01 0.02 0.03 0.02 10 6 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 11 6 0.01 0.00 0.01 0.00 0.00 0.01 -0.02 -0.03 0.02 12 6 -0.01 -0.01 -0.01 0.00 0.01 -0.02 0.00 0.00 0.00 13 1 -0.05 -0.01 0.05 0.01 -0.02 0.00 -0.04 -0.05 -0.04 14 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 0.29 0.34 -0.26 15 1 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.67 16 1 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.29 -0.34 -0.26 17 1 -0.05 -0.01 -0.05 -0.01 0.02 0.00 0.04 0.05 -0.04 18 8 -0.00 -0.35 0.12 0.00 0.33 -0.11 -0.00 0.00 0.00 19 1 0.00 0.12 -0.10 -0.00 -0.13 0.11 0.00 -0.00 -0.00 20 8 -0.00 -0.35 -0.12 -0.00 -0.33 -0.11 0.00 -0.00 0.00 49 50 51 B A B Frequencies -- 3198.6210 3210.9184 3242.8050 Red. masses -- 1.0904 1.0959 1.0926 Frc consts -- 6.5733 6.6569 6.7694 IR Inten -- 17.8011 28.1185 3.4648 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 8 6 0.01 0.01 -0.00 0.01 0.01 -0.00 -0.03 -0.04 0.03 9 6 -0.03 -0.04 -0.03 -0.02 -0.03 -0.02 -0.01 -0.01 -0.01 10 6 0.00 0.00 -0.00 0.00 0.00 -0.07 0.00 0.00 -0.00 11 6 -0.03 -0.04 0.03 0.02 0.03 -0.02 -0.01 -0.01 0.01 12 6 0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.03 -0.04 -0.03 13 1 -0.06 -0.07 -0.05 0.07 0.08 0.06 0.39 0.46 0.35 14 1 0.39 0.46 -0.34 -0.26 -0.31 0.22 0.06 0.07 -0.06 15 1 -0.00 -0.00 0.00 0.00 0.00 0.73 -0.00 -0.00 0.00 16 1 0.39 0.46 0.34 0.26 0.31 0.22 0.06 0.07 0.06 17 1 -0.06 -0.07 0.05 -0.07 -0.08 0.06 0.39 0.46 -0.35 18 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 19 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 52 53 54 A B A Frequencies -- 3243.1504 3256.1140 3276.6710 Red. masses -- 1.0934 1.0888 1.1083 Frc consts -- 6.7761 6.8015 7.0109 IR Inten -- 0.2515 0.1394 0.3827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.00 0.00 -0.00 0.04 -0.05 -0.00 0.05 -0.05 3 1 0.00 0.00 0.00 0.00 -0.45 0.54 0.00 -0.45 0.54 4 6 -0.00 0.00 0.00 -0.00 0.04 0.05 0.00 -0.05 -0.05 5 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 7 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 7 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 8 6 0.03 0.04 -0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 9 6 0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 10 6 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 -0.03 -0.04 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 13 1 0.39 0.46 0.35 0.00 0.00 0.00 -0.00 -0.00 0.00 14 1 0.08 0.09 -0.07 0.00 0.00 -0.00 0.00 0.00 -0.00 15 1 0.00 0.00 -0.05 -0.00 0.00 0.00 -0.00 0.00 -0.00 16 1 -0.08 -0.09 -0.07 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 1 -0.39 -0.46 0.35 0.00 0.00 -0.00 0.00 0.00 0.00 18 8 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 19 1 -0.00 -0.00 0.00 0.00 -0.45 -0.54 -0.00 0.45 0.54 20 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 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 7 and mass 14.00307 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 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 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 8 and mass 15.99491 Molecular mass: 173.04768 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1089.740681 2881.782077 3762.728329 X -0.000000 0.183597 0.983002 Y 0.000000 0.983002 -0.183597 Z 1.000000 -0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07948 0.03006 0.02302 Rotational constants (GHZ): 1.65612 0.62626 0.47964 Zero-point vibrational energy 392079.5 (Joules/Mol) 93.70924 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 72.76 118.81 163.83 231.36 388.49 (Kelvin) 411.24 419.42 536.87 600.77 667.77 735.64 846.43 899.20 902.86 913.53 1002.20 1017.73 1038.10 1096.24 1109.08 1207.06 1213.53 1319.30 1386.08 1388.46 1393.69 1427.64 1469.07 1498.72 1525.30 1565.26 1605.13 1666.10 1719.43 1747.99 1772.22 1925.30 1945.20 1973.81 2028.46 2164.46 2230.33 2370.85 2390.89 2398.14 2597.19 2671.05 4586.68 4602.10 4619.80 4665.67 4666.17 4684.82 4714.40 Zero-point correction= 0.149335 (Hartree/Particle) Thermal correction to Energy= 0.159248 Thermal correction to Enthalpy= 0.160192 Thermal correction to Gibbs Free Energy= 0.113773 Sum of electronic and zero-point Energies= -590.329509 Sum of electronic and thermal Energies= -590.319596 Sum of electronic and thermal Enthalpies= -590.318652 Sum of electronic and thermal Free Energies= -590.365071 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.930 38.635 97.697 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.353 Rotational 0.889 2.981 29.470 Vibrational 98.152 32.673 26.874 Vibration 1 0.595 1.977 4.795 Vibration 2 0.600 1.961 3.829 Vibration 3 0.607 1.938 3.202 Vibration 4 0.622 1.890 2.540 Vibration 5 0.674 1.728 1.596 Vibration 6 0.684 1.700 1.499 Vibration 7 0.687 1.690 1.465 Vibration 8 0.745 1.527 1.067 Vibration 9 0.781 1.432 0.900 Vibration 10 0.822 1.330 0.754 Vibration 11 0.866 1.225 0.630 Vibration 12 0.946 1.057 0.470 Q Log10(Q) Ln(Q) Total Bot 0.465697D-52 -52.331896 -120.498644 Total V=0 0.227750D+17 16.357459 37.664442 Vib (Bot) 0.845945D-66 -66.072658 -152.137917 Vib (Bot) 1 0.408733D+01 0.611440 1.407892 Vib (Bot) 2 0.249295D+01 0.396714 0.913469 Vib (Bot) 3 0.179715D+01 0.254584 0.586202 Vib (Bot) 4 0.125693D+01 0.099310 0.228670 Vib (Bot) 5 0.715732D+00 -0.145250 -0.334450 Vib (Bot) 6 0.670559D+00 -0.173563 -0.399644 Vib (Bot) 7 0.655462D+00 -0.183452 -0.422415 Vib (Bot) 8 0.486861D+00 -0.312595 -0.719776 Vib (Bot) 9 0.421303D+00 -0.375406 -0.864403 Vib (Bot) 10 0.365220D+00 -0.437445 -1.007254 Vib (Bot) 11 0.318207D+00 -0.497290 -1.145054 Vib (Bot) 12 0.256865D+00 -0.590294 -1.359203 Vib (V=0) 0.413711D+03 2.616697 6.025169 Vib (V=0) 1 0.461780D+01 0.664435 1.529918 Vib (V=0) 2 0.304260D+01 0.483245 1.112713 Vib (V=0) 3 0.236541D+01 0.373906 0.860950 Vib (V=0) 4 0.185273D+01 0.267811 0.616658 Vib (V=0) 5 0.137308D+01 0.137696 0.317058 Vib (V=0) 6 0.133645D+01 0.125953 0.290017 Vib (V=0) 7 0.132440D+01 0.122018 0.280957 Vib (V=0) 8 0.119788D+01 0.078413 0.180552 Vib (V=0) 9 0.115383D+01 0.062143 0.143088 Vib (V=0) 10 0.111918D+01 0.048901 0.112598 Vib (V=0) 11 0.109267D+01 0.038488 0.088623 Vib (V=0) 12 0.106212D+01 0.026174 0.060268 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.894752D+08 7.951703 18.309472 Rotational 0.615261D+06 5.789059 13.329801 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120384 -0.000022436 -0.000092797 2 6 -0.000044925 0.000013196 0.000053217 3 1 0.000017460 -0.000002253 -0.000014701 4 6 0.000068129 -0.000013291 0.000014362 5 6 -0.000151978 0.000022566 0.000000782 6 7 -0.000008832 0.000000036 -0.000025723 7 6 0.000010090 -0.000000041 0.000029386 8 6 -0.000006362 0.000009401 0.000017609 9 6 0.000002099 -0.000002907 -0.000008166 10 6 -0.000003147 0.000000013 -0.000009164 11 6 -0.000006670 0.000002926 -0.000005147 12 6 0.000015829 -0.000009440 0.000009963 13 1 -0.000009948 0.000009300 0.000001446 14 1 -0.000003508 0.000006282 0.000004097 15 1 -0.000001375 0.000000006 -0.000004003 16 1 0.000005279 -0.000006290 0.000001063 17 1 0.000008730 -0.000009295 -0.000004993 18 8 0.000061125 -0.000006509 -0.000002195 19 1 -0.000022806 0.000002275 -0.000000869 20 8 -0.000049575 0.000006461 0.000035832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151978 RMS 0.000033973 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061419 RMS 0.000014534 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 --- 0.00549 0.00572 0.01224 0.01340 0.01686 Eigenvalues --- 0.01695 0.01699 0.01786 0.01881 0.02268 Eigenvalues --- 0.02334 0.02447 0.02706 0.02790 0.02824 Eigenvalues --- 0.04577 0.04897 0.09168 0.10175 0.11066 Eigenvalues --- 0.11683 0.11930 0.12510 0.12976 0.15507 Eigenvalues --- 0.17905 0.18799 0.19500 0.19920 0.20764 Eigenvalues --- 0.22516 0.23183 0.23448 0.26023 0.29718 Eigenvalues --- 0.31748 0.32319 0.35186 0.35957 0.36056 Eigenvalues --- 0.36298 0.36841 0.37509 0.37582 0.38246 Eigenvalues --- 0.38550 0.42320 0.44959 0.47462 0.47657 Eigenvalues --- 0.51780 0.58151 0.86607 0.87580 Angle between quadratic step and forces= 40.19 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008098 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.26D-12 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83365 0.00004 0.00000 0.00018 0.00018 2.83384 R2 2.66797 0.00004 0.00000 0.00012 0.00012 2.66809 R3 2.29009 -0.00006 0.00000 -0.00010 -0.00010 2.28999 R4 2.04552 0.00001 0.00000 0.00002 0.00002 2.04555 R5 2.52208 0.00000 0.00000 -0.00005 -0.00005 2.52203 R6 2.83365 0.00004 0.00000 0.00018 0.00018 2.83384 R7 2.04552 0.00001 0.00000 0.00002 0.00002 2.04555 R8 2.66797 0.00004 0.00000 0.00012 0.00012 2.66809 R9 2.29009 -0.00006 0.00000 -0.00010 -0.00010 2.28999 R10 2.69879 -0.00003 0.00000 -0.00010 -0.00010 2.69869 R11 2.64444 0.00000 0.00000 0.00000 0.00000 2.64444 R12 2.64444 0.00000 0.00000 0.00000 0.00000 2.64444 R13 2.63455 0.00001 0.00000 0.00003 0.00003 2.63457 R14 2.04662 0.00001 0.00000 0.00003 0.00003 2.04665 R15 2.63726 0.00001 0.00000 0.00002 0.00002 2.63728 R16 2.05307 0.00001 0.00000 0.00001 0.00001 2.05308 R17 2.63726 0.00001 0.00000 0.00002 0.00002 2.63728 R18 2.05297 0.00000 0.00000 0.00001 0.00001 2.05298 R19 2.63455 0.00001 0.00000 0.00003 0.00003 2.63457 R20 2.05307 0.00001 0.00000 0.00001 0.00001 2.05308 R21 2.04662 0.00001 0.00000 0.00003 0.00003 2.04665 A1 1.85427 -0.00003 0.00000 -0.00010 -0.00010 1.85417 A2 2.22087 0.00002 0.00000 0.00006 0.00006 2.22093 A3 2.20804 0.00001 0.00000 0.00004 0.00004 2.20808 A4 2.11825 -0.00003 0.00000 -0.00025 -0.00025 2.11800 A5 1.90132 0.00001 0.00000 0.00005 0.00005 1.90137 A6 2.26362 0.00002 0.00000 0.00020 0.00020 2.26382 A7 1.90132 0.00001 0.00000 0.00005 0.00005 1.90137 A8 2.26362 0.00002 0.00000 0.00020 0.00020 2.26382 A9 2.11825 -0.00003 0.00000 -0.00025 -0.00025 2.11800 A10 1.85427 -0.00003 0.00000 -0.00010 -0.00010 1.85417 A11 2.22087 0.00002 0.00000 0.00006 0.00006 2.22093 A12 2.20804 0.00001 0.00000 0.00004 0.00004 2.20808 A13 1.91359 0.00003 0.00000 0.00010 0.00010 1.91369 A14 2.18480 -0.00001 0.00000 -0.00005 -0.00005 2.18475 A15 2.18480 -0.00001 0.00000 -0.00005 -0.00005 2.18475 A16 2.09190 -0.00000 0.00000 0.00002 0.00002 2.09192 A17 2.09190 -0.00000 0.00000 0.00002 0.00002 2.09192 A18 2.09939 0.00000 0.00000 -0.00005 -0.00005 2.09934 A19 2.08649 0.00000 0.00000 0.00003 0.00003 2.08653 A20 2.09412 0.00001 0.00000 0.00007 0.00007 2.09419 A21 2.10248 -0.00001 0.00000 -0.00010 -0.00010 2.10238 A22 2.10324 -0.00000 0.00000 0.00001 0.00001 2.10325 A23 2.08216 -0.00001 0.00000 -0.00006 -0.00006 2.08210 A24 2.09776 0.00001 0.00000 0.00005 0.00005 2.09782 A25 2.08738 -0.00001 0.00000 -0.00004 -0.00004 2.08734 A26 2.09790 0.00000 0.00000 0.00002 0.00002 2.09792 A27 2.09790 0.00000 0.00000 0.00002 0.00002 2.09792 A28 2.10324 -0.00000 0.00000 0.00001 0.00001 2.10325 A29 2.09776 0.00001 0.00000 0.00005 0.00005 2.09782 A30 2.08216 -0.00001 0.00000 -0.00006 -0.00006 2.08210 A31 2.08649 0.00000 0.00000 0.00003 0.00003 2.08653 A32 2.09412 0.00001 0.00000 0.00007 0.00007 2.09419 A33 2.10248 -0.00001 0.00000 -0.00010 -0.00010 2.10238 D1 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D2 0.00271 0.00000 0.00000 0.00009 0.00009 0.00280 D3 0.00471 -0.00000 0.00000 -0.00008 -0.00008 0.00463 D4 -3.13696 0.00000 0.00000 0.00001 0.00001 -3.13695 D5 -0.00094 -0.00000 0.00000 -0.00003 -0.00003 -0.00097 D6 3.14065 -0.00000 0.00000 -0.00003 -0.00003 3.14062 D7 3.13875 0.00000 0.00000 0.00005 0.00005 3.13880 D8 -0.00284 0.00000 0.00000 0.00005 0.00005 -0.00280 D9 -0.00329 -0.00000 0.00000 -0.00011 -0.00011 -0.00340 D10 3.13822 -0.00000 0.00000 -0.00001 -0.00001 3.13821 D11 3.13822 -0.00000 0.00000 -0.00001 -0.00001 3.13821 D12 -0.00345 0.00000 0.00000 0.00009 0.00009 -0.00336 D13 0.00271 0.00000 0.00000 0.00009 0.00009 0.00280 D14 -3.13696 0.00000 0.00000 0.00001 0.00001 -3.13695 D15 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D16 0.00471 -0.00000 0.00000 -0.00008 -0.00008 0.00463 D17 -0.00094 -0.00000 0.00000 -0.00003 -0.00003 -0.00097 D18 3.14065 -0.00000 0.00000 -0.00003 -0.00003 3.14062 D19 3.13875 0.00000 0.00000 0.00005 0.00005 3.13880 D20 -0.00284 0.00000 0.00000 0.00005 0.00005 -0.00280 D21 0.70928 -0.00000 0.00000 -0.00010 -0.00010 0.70918 D22 -2.43232 -0.00000 0.00000 -0.00010 -0.00010 -2.43242 D23 -2.43232 -0.00000 0.00000 -0.00010 -0.00010 -2.43242 D24 0.70928 -0.00000 0.00000 -0.00010 -0.00010 0.70918 D25 -3.13450 0.00000 0.00000 0.00001 0.00001 -3.13450 D26 -0.00730 -0.00000 0.00000 -0.00001 -0.00001 -0.00731 D27 0.00709 0.00000 0.00000 0.00001 0.00001 0.00709 D28 3.13429 -0.00000 0.00000 -0.00001 -0.00001 3.13428 D29 -3.13450 0.00000 0.00000 0.00001 0.00001 -3.13450 D30 -0.00730 -0.00000 0.00000 -0.00001 -0.00001 -0.00731 D31 0.00709 0.00000 0.00000 0.00001 0.00001 0.00709 D32 3.13429 -0.00000 0.00000 -0.00001 -0.00001 3.13428 D33 -0.01428 -0.00000 0.00000 -0.00001 -0.00001 -0.01429 D34 3.13416 0.00000 0.00000 0.00001 0.00001 3.13416 D35 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D36 0.00702 0.00000 0.00000 0.00002 0.00002 0.00704 D37 0.00720 0.00000 0.00000 0.00001 0.00001 0.00721 D38 -3.13439 0.00000 0.00000 0.00001 0.00001 -3.13439 D39 -3.14129 -0.00000 0.00000 -0.00001 -0.00001 -3.14131 D40 0.00030 -0.00000 0.00000 -0.00001 -0.00001 0.00028 D41 0.00720 0.00000 0.00000 0.00001 0.00001 0.00721 D42 -3.14129 -0.00000 0.00000 -0.00001 -0.00001 -3.14131 D43 -3.13439 0.00000 0.00000 0.00001 0.00001 -3.13439 D44 0.00030 -0.00000 0.00000 -0.00001 -0.00001 0.00028 D45 -0.01428 -0.00000 0.00000 -0.00001 -0.00001 -0.01429 D46 -3.14141 0.00000 0.00000 -0.00000 -0.00000 -3.14141 D47 3.13416 0.00000 0.00000 0.00001 0.00001 3.13416 D48 0.00702 0.00000 0.00000 0.00002 0.00002 0.00704 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000341 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-4.135278D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4995 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4118 -DE/DX = 0.0 ! ! R3 R(1,20) 1.2119 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.0824 -DE/DX = 0.0 ! ! R5 R(2,4) 1.3346 -DE/DX = 0.0 ! ! R6 R(4,5) 1.4995 -DE/DX = 0.0 ! ! R7 R(4,19) 1.0824 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4118 -DE/DX = 0.0 ! ! R9 R(5,18) 1.2119 -DE/DX = -0.0001 ! ! R10 R(6,7) 1.4281 -DE/DX = 0.0 ! ! R11 R(7,8) 1.3994 -DE/DX = 0.0 ! ! R12 R(7,12) 1.3994 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3941 -DE/DX = 0.0 ! ! R14 R(8,17) 1.083 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3956 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0864 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3956 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0864 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3941 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0864 -DE/DX = 0.0 ! ! R21 R(12,13) 1.083 -DE/DX = 0.0 ! ! A1 A(2,1,6) 106.2421 -DE/DX = 0.0 ! ! A2 A(2,1,20) 127.2465 -DE/DX = 0.0 ! ! A3 A(6,1,20) 126.5113 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.3669 -DE/DX = 0.0 ! ! A5 A(1,2,4) 108.9374 -DE/DX = 0.0 ! ! A6 A(3,2,4) 129.6957 -DE/DX = 0.0 ! ! A7 A(2,4,5) 108.9374 -DE/DX = 0.0 ! ! A8 A(2,4,19) 129.6957 -DE/DX = 0.0 ! ! A9 A(5,4,19) 121.3669 -DE/DX = 0.0 ! ! A10 A(4,5,6) 106.2421 -DE/DX = 0.0 ! ! A11 A(4,5,18) 127.2465 -DE/DX = 0.0 ! ! A12 A(6,5,18) 126.5113 -DE/DX = 0.0 ! ! A13 A(1,6,5) 109.6406 -DE/DX = 0.0 ! ! A14 A(1,6,7) 125.1797 -DE/DX = 0.0 ! ! A15 A(5,6,7) 125.1797 -DE/DX = 0.0 ! ! A16 A(6,7,8) 119.8569 -DE/DX = 0.0 ! ! A17 A(6,7,12) 119.8569 -DE/DX = 0.0 ! ! A18 A(8,7,12) 120.2861 -DE/DX = 0.0 ! ! A19 A(7,8,9) 119.5473 -DE/DX = 0.0 ! ! A20 A(7,8,17) 119.9844 -DE/DX = 0.0 ! ! A21 A(9,8,17) 120.4631 -DE/DX = 0.0 ! ! A22 A(8,9,10) 120.5069 -DE/DX = 0.0 ! ! A23 A(8,9,16) 119.299 -DE/DX = 0.0 ! ! A24 A(10,9,16) 120.193 -DE/DX = 0.0 ! ! A25 A(9,10,11) 119.598 -DE/DX = 0.0 ! ! A26 A(9,10,15) 120.201 -DE/DX = 0.0 ! ! A27 A(11,10,15) 120.201 -DE/DX = 0.0 ! ! A28 A(10,11,12) 120.5069 -DE/DX = 0.0 ! ! A29 A(10,11,14) 120.193 -DE/DX = 0.0 ! ! A30 A(12,11,14) 119.299 -DE/DX = 0.0 ! ! A31 A(7,12,11) 119.5473 -DE/DX = 0.0 ! ! A32 A(7,12,13) 119.9844 -DE/DX = 0.0 ! ! A33 A(11,12,13) 120.4631 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.8406 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) 0.1554 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) 0.2697 -DE/DX = 0.0 ! ! D4 D(20,1,2,4) -179.7343 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0538 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 179.9462 -DE/DX = 0.0 ! ! D7 D(20,1,6,5) 179.837 -DE/DX = 0.0 ! ! D8 D(20,1,6,7) -0.163 -DE/DX = 0.0 ! ! D9 D(1,2,4,5) -0.1888 -DE/DX = 0.0 ! ! D10 D(1,2,4,19) 179.8068 -DE/DX = 0.0 ! ! D11 D(3,2,4,5) 179.8068 -DE/DX = 0.0 ! ! D12 D(3,2,4,19) -0.1976 -DE/DX = 0.0 ! ! D13 D(2,4,5,6) 0.1554 -DE/DX = 0.0 ! ! D14 D(2,4,5,18) -179.7343 -DE/DX = 0.0 ! ! D15 D(19,4,5,6) -179.8406 -DE/DX = 0.0 ! ! D16 D(19,4,5,18) 0.2697 -DE/DX = 0.0 ! ! D17 D(4,5,6,1) -0.0538 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 179.9462 -DE/DX = 0.0 ! ! D19 D(18,5,6,1) 179.837 -DE/DX = 0.0 ! ! D20 D(18,5,6,7) -0.163 -DE/DX = 0.0 ! ! D21 D(1,6,7,8) 40.6386 -DE/DX = 0.0 ! ! D22 D(1,6,7,12) -139.3614 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) -139.3614 -DE/DX = 0.0 ! ! D24 D(5,6,7,12) 40.6386 -DE/DX = 0.0 ! ! D25 D(6,7,8,9) -179.5939 -DE/DX = 0.0 ! ! D26 D(6,7,8,17) -0.4184 -DE/DX = 0.0 ! ! D27 D(12,7,8,9) 0.4061 -DE/DX = 0.0 ! ! D28 D(12,7,8,17) 179.5816 -DE/DX = 0.0 ! ! D29 D(6,7,12,11) -179.5939 -DE/DX = 0.0 ! ! D30 D(6,7,12,13) -0.4184 -DE/DX = 0.0 ! ! D31 D(8,7,12,11) 0.4061 -DE/DX = 0.0 ! ! D32 D(8,7,12,13) 179.5816 -DE/DX = 0.0 ! ! D33 D(7,8,9,10) -0.8181 -DE/DX = 0.0 ! ! D34 D(7,8,9,16) 179.5739 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) -179.9895 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) 0.4024 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 0.4126 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.5874 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) -179.9829 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) 0.0171 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.4126 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.9829 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) -179.5874 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.0171 -DE/DX = 0.0 ! ! D45 D(10,11,12,7) -0.8181 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -179.9895 -DE/DX = 0.0 ! ! D47 D(14,11,12,7) 179.5739 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 0.4024 -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 0.493452D+00 0.125423D+01 0.418366D+01 x 0.160246D+00 0.407304D+00 0.135862D+01 y -0.657050D-03 -0.167005D-02 -0.557070D-02 z 0.466708D+00 0.118625D+01 0.395691D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.106386D+03 0.157648D+02 0.175407D+02 aniso 0.849115D+02 0.125826D+02 0.140000D+02 xx 0.114938D+03 0.170321D+02 0.189508D+02 yx -0.227563D+02 -0.337213D+01 -0.375200D+01 yy 0.614308D+02 0.910311D+01 0.101286D+02 zx 0.108000D+02 0.160040D+01 0.178068D+01 zy 0.769371D+01 0.114009D+01 0.126852D+01 zz 0.142789D+03 0.211591D+02 0.235427D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00284218 -0.12210864 0.00956314 6 -0.91508012 -0.06606600 2.68983706 1 0.38950578 -0.13671289 4.26375573 6 -3.43317745 0.07554323 2.68983706 6 -4.35109974 0.13158586 0.00956314 7 -2.17412878 0.00473861 -1.52756839 6 -2.17412878 0.00473861 -4.22636307 6 -0.52362162 -1.58765061 -5.54285841 6 -0.52256761 -1.56609492 -8.17731515 6 -2.17412878 0.00473861 -9.50394930 6 -3.82568995 1.57557215 -8.17731515 6 -3.82463594 1.59712783 -5.54285841 1 -5.10711230 2.81645712 -4.51468473 1 -5.11947497 2.80538621 -9.19159694 1 -2.17412878 0.00473861 -11.55692158 1 0.77121741 -2.79590899 -9.19159694 1 0.75885474 -2.80697989 -4.51468473 8 -6.52126479 0.26328153 -0.70984197 1 -4.73776335 0.14619012 4.26375573 8 2.17300723 -0.25380430 -0.70984197 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.493452D+00 0.125423D+01 0.418366D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.493452D+00 0.125423D+01 0.418366D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.106386D+03 0.157648D+02 0.175407D+02 aniso 0.849115D+02 0.125826D+02 0.140000D+02 xx 0.111230D+03 0.164827D+02 0.183394D+02 yx -0.240325D+02 -0.356125D+01 -0.396242D+01 yy 0.614413D+02 0.910467D+01 0.101303D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.146486D+03 0.217070D+02 0.241523D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C10H7N1O2\BESSELMAN\08-Apr-2 024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C10H7O2N N-phenylmaleimide C2 (B3LYP/6-31G(d))\\0,1\C,0.0030515 403,-0.0646234524,0.0042118579\C,0.0042387861,-0.0369635108,1.50346094 86\H,0.927645159,-0.0753038009,2.0669620754\C,-1.2560441414,0.03767667 35,1.9362889207\C,-2.1760524921,0.0691137609,0.7526037167\N,-1.3506523 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Age does not diminish the extreme disappointment of having a scoop of ice cream fall from the cone. -- Jim Fiebig Job cpu time: 0 days 0 hours 9 minutes 48.8 seconds. Elapsed time: 0 days 0 hours 9 minutes 51.4 seconds. File lengths (MBytes): RWF= 76 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 8 08:07:45 2024.