Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/237266/Gau-2859777.inp" -scrdir="/scratch/webmo-1704971/237266/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2859778. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 30-Mar-2025 ****************************************** -------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) -------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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; ----------------------------------------- C15H14O4N(-1) (E) intermediate E1cB (H2O) ----------------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 N 6 B10 5 A9 4 D8 0 O 11 B11 6 A10 5 D9 0 O 11 B12 6 A11 5 D10 0 H 5 B13 6 A12 7 D11 0 H 4 B14 5 A13 6 D12 0 H 2 B15 3 A14 4 D13 0 C 1 B16 2 A15 3 D14 0 C 17 B17 1 A16 2 D15 0 C 18 B18 17 A17 1 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 H 22 B22 21 A21 20 D20 0 H 21 B23 20 A22 19 D21 0 O 20 B24 19 A23 18 D22 0 C 25 B25 20 A24 19 D23 0 H 26 B26 25 A25 20 D24 0 H 26 B27 25 A26 20 D25 0 H 26 B28 25 A27 20 D26 0 H 19 B29 18 A28 17 D27 0 H 18 B30 17 A29 1 D28 0 H 1 B31 2 A30 3 D29 0 O 1 B32 2 A31 3 D30 0 H 33 B33 1 A32 2 D31 0 Variables: B1 1.46372 B2 1.40572 B3 1.43493 B4 1.38029 B5 1.40295 B6 1.39941 B7 1.43464 B8 1.08409 B9 1.08787 B10 1.52 B11 1.258 B12 1.48 B13 1.08776 B14 1.08677 B15 1.0845 B16 1.51298 B17 1.40097 B18 1.39185 B19 1.39249 B20 1.39531 B21 1.39005 B22 1.08545 B23 1.08534 B24 1.5 B25 1.5 B26 1.09 B27 1.09 B28 1.09 B29 1.08568 B30 1.08288 B31 1.10006 B32 1.50141 B33 0.96924 A1 124.43416 A2 121.29735 A3 122.65541 A4 121.53768 A5 117.29299 A6 114.38118 A7 118.97799 A8 118.68126 A9 121.33666 A10 120. A11 120. A12 119.53187 A13 119.32493 A14 118.08788 A15 111.3611 A16 120.90932 A17 120.9049 A18 120.54495 A19 119.08314 A20 120.20033 A21 119.82276 A22 120.00337 A23 120.48801 A24 120. A25 109.47122 A26 109.47122 A27 109.47122 A28 119.65223 A29 118.4414 A30 110.41405 A31 112.72273 A32 106.81491 D1 173.50697 D2 -178.34676 D3 -0.0601 D4 -0.81664 D5 1.42941 D6 176.08576 D7 -179.90448 D8 -179.82567 D9 180. D10 0. D11 179.38183 D12 -179.37827 D13 -2.21788 D14 -151.28779 D15 -77.95481 D16 177.07889 D17 1.01435 D18 -0.13632 D19 -0.3943 D20 -178.99678 D21 179.72613 D22 179.49183 D23 -180. D24 180. D25 -60. D26 60. D27 -179.40904 D28 -3.38398 D29 -31.42024 D30 85.58177 D31 -173.22985 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4637 estimate D2E/DX2 ! ! R2 R(1,17) 1.513 estimate D2E/DX2 ! ! R3 R(1,32) 1.1001 estimate D2E/DX2 ! ! R4 R(1,33) 1.5014 estimate D2E/DX2 ! ! R5 R(2,3) 1.4057 estimate D2E/DX2 ! ! R6 R(2,16) 1.0845 estimate D2E/DX2 ! ! R7 R(3,4) 1.4349 estimate D2E/DX2 ! ! R8 R(3,8) 1.4346 estimate D2E/DX2 ! ! R9 R(4,5) 1.3803 estimate D2E/DX2 ! ! R10 R(4,15) 1.0868 estimate D2E/DX2 ! ! R11 R(5,6) 1.403 estimate D2E/DX2 ! ! R12 R(5,14) 1.0878 estimate D2E/DX2 ! ! R13 R(6,7) 1.3994 estimate D2E/DX2 ! ! R14 R(6,11) 1.52 estimate D2E/DX2 ! ! R15 R(7,8) 1.3841 estimate D2E/DX2 ! ! R16 R(7,10) 1.0879 estimate D2E/DX2 ! ! R17 R(8,9) 1.0841 estimate D2E/DX2 ! ! R18 R(11,12) 1.258 estimate D2E/DX2 ! ! R19 R(11,13) 1.48 estimate D2E/DX2 ! ! R20 R(17,18) 1.401 estimate D2E/DX2 ! ! R21 R(17,22) 1.3988 estimate D2E/DX2 ! ! R22 R(18,19) 1.3919 estimate D2E/DX2 ! ! R23 R(18,31) 1.0829 estimate D2E/DX2 ! ! R24 R(19,20) 1.3925 estimate D2E/DX2 ! ! R25 R(19,30) 1.0857 estimate D2E/DX2 ! ! R26 R(20,21) 1.3953 estimate D2E/DX2 ! ! R27 R(20,25) 1.5 estimate D2E/DX2 ! ! R28 R(21,22) 1.39 estimate D2E/DX2 ! ! R29 R(21,24) 1.0853 estimate D2E/DX2 ! ! R30 R(22,23) 1.0855 estimate D2E/DX2 ! ! R31 R(25,26) 1.5 estimate D2E/DX2 ! ! R32 R(26,27) 1.09 estimate D2E/DX2 ! ! R33 R(26,28) 1.09 estimate D2E/DX2 ! ! R34 R(26,29) 1.09 estimate D2E/DX2 ! ! R35 R(33,34) 0.9692 estimate D2E/DX2 ! ! A1 A(2,1,17) 111.3611 estimate D2E/DX2 ! ! A2 A(2,1,32) 110.4141 estimate D2E/DX2 ! ! A3 A(2,1,33) 112.7227 estimate D2E/DX2 ! ! A4 A(17,1,32) 107.9152 estimate D2E/DX2 ! ! A5 A(17,1,33) 109.1958 estimate D2E/DX2 ! ! A6 A(32,1,33) 104.9366 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.4342 estimate D2E/DX2 ! ! A8 A(1,2,16) 117.3473 estimate D2E/DX2 ! ! A9 A(3,2,16) 118.0879 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.2973 estimate D2E/DX2 ! ! A11 A(2,3,8) 124.3211 estimate D2E/DX2 ! ! A12 A(4,3,8) 114.3812 estimate D2E/DX2 ! ! A13 A(3,4,5) 122.6554 estimate D2E/DX2 ! ! A14 A(3,4,15) 118.0163 estimate D2E/DX2 ! ! A15 A(5,4,15) 119.3249 estimate D2E/DX2 ! ! A16 A(4,5,6) 121.5377 estimate D2E/DX2 ! ! A17 A(4,5,14) 118.9302 estimate D2E/DX2 ! ! A18 A(6,5,14) 119.5319 estimate D2E/DX2 ! ! A19 A(5,6,7) 117.293 estimate D2E/DX2 ! ! A20 A(5,6,11) 121.3367 estimate D2E/DX2 ! ! A21 A(7,6,11) 121.3627 estimate D2E/DX2 ! ! A22 A(6,7,8) 121.9383 estimate D2E/DX2 ! ! A23 A(6,7,10) 119.3703 estimate D2E/DX2 ! ! A24 A(8,7,10) 118.6813 estimate D2E/DX2 ! ! A25 A(3,8,7) 122.1647 estimate D2E/DX2 ! ! A26 A(3,8,9) 118.978 estimate D2E/DX2 ! ! A27 A(7,8,9) 118.8306 estimate D2E/DX2 ! ! A28 A(6,11,12) 120.0 estimate D2E/DX2 ! ! A29 A(6,11,13) 120.0 estimate D2E/DX2 ! ! A30 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A31 A(1,17,18) 120.9093 estimate D2E/DX2 ! ! A32 A(1,17,22) 121.1422 estimate D2E/DX2 ! ! A33 A(18,17,22) 117.9286 estimate D2E/DX2 ! ! A34 A(17,18,19) 120.9049 estimate D2E/DX2 ! ! A35 A(17,18,31) 118.4414 estimate D2E/DX2 ! ! A36 A(19,18,31) 120.6521 estimate D2E/DX2 ! ! A37 A(18,19,20) 120.5449 estimate D2E/DX2 ! ! A38 A(18,19,30) 119.6522 estimate D2E/DX2 ! ! A39 A(20,19,30) 119.8015 estimate D2E/DX2 ! ! A40 A(19,20,21) 119.0831 estimate D2E/DX2 ! ! A41 A(19,20,25) 120.488 estimate D2E/DX2 ! ! A42 A(21,20,25) 120.4278 estimate D2E/DX2 ! ! A43 A(20,21,22) 120.2003 estimate D2E/DX2 ! ! A44 A(20,21,24) 120.0034 estimate D2E/DX2 ! ! A45 A(22,21,24) 119.7962 estimate D2E/DX2 ! ! A46 A(17,22,21) 121.3262 estimate D2E/DX2 ! ! A47 A(17,22,23) 118.8445 estimate D2E/DX2 ! ! A48 A(21,22,23) 119.8228 estimate D2E/DX2 ! ! A49 A(20,25,26) 120.0 estimate D2E/DX2 ! ! A50 A(25,26,27) 109.4712 estimate D2E/DX2 ! ! A51 A(25,26,28) 109.4712 estimate D2E/DX2 ! ! A52 A(25,26,29) 109.4712 estimate D2E/DX2 ! ! A53 A(27,26,28) 109.4712 estimate D2E/DX2 ! ! A54 A(27,26,29) 109.4712 estimate D2E/DX2 ! ! A55 A(28,26,29) 109.4712 estimate D2E/DX2 ! ! A56 A(1,33,34) 106.8149 estimate D2E/DX2 ! ! D1 D(17,1,2,3) -151.2878 estimate D2E/DX2 ! ! D2 D(17,1,2,16) 24.4661 estimate D2E/DX2 ! ! D3 D(32,1,2,3) -31.4202 estimate D2E/DX2 ! ! D4 D(32,1,2,16) 144.3336 estimate D2E/DX2 ! ! D5 D(33,1,2,3) 85.5818 estimate D2E/DX2 ! ! D6 D(33,1,2,16) -98.6644 estimate D2E/DX2 ! ! D7 D(2,1,17,18) -77.9548 estimate D2E/DX2 ! ! D8 D(2,1,17,22) 100.3918 estimate D2E/DX2 ! ! D9 D(32,1,17,18) 160.7091 estimate D2E/DX2 ! ! D10 D(32,1,17,22) -20.9443 estimate D2E/DX2 ! ! D11 D(33,1,17,18) 47.1694 estimate D2E/DX2 ! ! D12 D(33,1,17,22) -134.484 estimate D2E/DX2 ! ! D13 D(2,1,33,34) -173.2298 estimate D2E/DX2 ! ! D14 D(17,1,33,34) 62.4413 estimate D2E/DX2 ! ! D15 D(32,1,33,34) -53.0252 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 173.507 estimate D2E/DX2 ! ! D17 D(1,2,3,8) -6.2462 estimate D2E/DX2 ! ! D18 D(16,2,3,4) -2.2179 estimate D2E/DX2 ! ! D19 D(16,2,3,8) 178.029 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -178.3468 estimate D2E/DX2 ! ! D21 D(2,3,4,15) 0.9799 estimate D2E/DX2 ! ! D22 D(8,3,4,5) 1.4294 estimate D2E/DX2 ! ! D23 D(8,3,4,15) -179.244 estimate D2E/DX2 ! ! D24 D(2,3,8,7) 177.7546 estimate D2E/DX2 ! ! D25 D(2,3,8,9) -4.1458 estimate D2E/DX2 ! ! D26 D(4,3,8,7) -2.0138 estimate D2E/DX2 ! ! D27 D(4,3,8,9) 176.0858 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -0.0601 estimate D2E/DX2 ! ! D29 D(3,4,5,14) 179.7426 estimate D2E/DX2 ! ! D30 D(15,4,5,6) -179.3783 estimate D2E/DX2 ! ! D31 D(15,4,5,14) 0.4244 estimate D2E/DX2 ! ! D32 D(4,5,6,7) -0.8166 estimate D2E/DX2 ! ! D33 D(4,5,6,11) -179.8257 estimate D2E/DX2 ! ! D34 D(14,5,6,7) 179.3818 estimate D2E/DX2 ! ! D35 D(14,5,6,11) 0.3728 estimate D2E/DX2 ! ! D36 D(5,6,7,8) 0.2249 estimate D2E/DX2 ! ! D37 D(5,6,7,10) -178.5997 estimate D2E/DX2 ! ! D38 D(11,6,7,8) 179.2336 estimate D2E/DX2 ! ! D39 D(11,6,7,10) 0.4091 estimate D2E/DX2 ! ! D40 D(5,6,11,12) 180.0 estimate D2E/DX2 ! ! D41 D(5,6,11,13) 0.0 estimate D2E/DX2 ! ! D42 D(7,6,11,12) 1.0313 estimate D2E/DX2 ! ! D43 D(7,6,11,13) -178.9687 estimate D2E/DX2 ! ! D44 D(6,7,8,3) 1.2632 estimate D2E/DX2 ! ! D45 D(6,7,8,9) -176.8391 estimate D2E/DX2 ! ! D46 D(10,7,8,3) -179.9045 estimate D2E/DX2 ! ! D47 D(10,7,8,9) 1.9933 estimate D2E/DX2 ! ! D48 D(1,17,18,19) 177.0789 estimate D2E/DX2 ! ! D49 D(1,17,18,31) -3.384 estimate D2E/DX2 ! ! D50 D(22,17,18,19) -1.3194 estimate D2E/DX2 ! ! D51 D(22,17,18,31) 178.2177 estimate D2E/DX2 ! ! D52 D(1,17,22,21) -177.6064 estimate D2E/DX2 ! ! D53 D(1,17,22,23) 1.4583 estimate D2E/DX2 ! ! D54 D(18,17,22,21) 0.788 estimate D2E/DX2 ! ! D55 D(18,17,22,23) 179.8527 estimate D2E/DX2 ! ! D56 D(17,18,19,20) 1.0143 estimate D2E/DX2 ! ! D57 D(17,18,19,30) -179.409 estimate D2E/DX2 ! ! D58 D(31,18,19,20) -178.5125 estimate D2E/DX2 ! ! D59 D(31,18,19,30) 1.0641 estimate D2E/DX2 ! ! D60 D(18,19,20,21) -0.1363 estimate D2E/DX2 ! ! D61 D(18,19,20,25) 179.4918 estimate D2E/DX2 ! ! D62 D(30,19,20,21) -179.7123 estimate D2E/DX2 ! ! D63 D(30,19,20,25) -0.0842 estimate D2E/DX2 ! ! D64 D(19,20,21,22) -0.3943 estimate D2E/DX2 ! ! D65 D(19,20,21,24) 179.7261 estimate D2E/DX2 ! ! D66 D(25,20,21,22) 179.9773 estimate D2E/DX2 ! ! D67 D(25,20,21,24) 0.0977 estimate D2E/DX2 ! ! D68 D(19,20,25,26) 180.0 estimate D2E/DX2 ! ! D69 D(21,20,25,26) -0.3769 estimate D2E/DX2 ! ! D70 D(20,21,22,17) 0.0589 estimate D2E/DX2 ! ! D71 D(20,21,22,23) -178.9968 estimate D2E/DX2 ! ! D72 D(24,21,22,17) 179.9388 estimate D2E/DX2 ! ! D73 D(24,21,22,23) 0.883 estimate D2E/DX2 ! ! D74 D(20,25,26,27) 180.0 estimate D2E/DX2 ! ! D75 D(20,25,26,28) -60.0 estimate D2E/DX2 ! ! D76 D(20,25,26,29) 60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 177 maximum allowed number of steps= 204. 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 1.463720 3 6 0 1.159402 0.000000 2.258596 4 6 0 1.085330 0.138653 3.684892 5 6 0 2.206726 0.175693 4.488826 6 6 0 3.498776 0.077470 3.951016 7 6 0 3.606583 -0.077668 2.564415 8 6 0 2.492564 -0.128913 1.744552 9 1 0 2.631875 -0.302288 0.683519 10 1 0 4.591491 -0.180289 2.113998 11 7 0 4.730419 0.114855 4.840992 12 8 0 5.877275 0.024709 4.331914 13 8 0 4.580409 0.257311 6.306462 14 1 0 2.080313 0.286957 5.563473 15 1 0 0.101894 0.228029 4.138704 16 1 0 -0.960651 0.071324 1.961921 17 6 0 -1.235794 0.676920 -0.551096 18 6 0 -2.468479 0.011788 -0.579618 19 6 0 -3.617532 0.654906 -1.030544 20 6 0 -3.560670 1.970387 -1.483660 21 6 0 -2.335249 2.637610 -1.477107 22 6 0 -1.191964 1.995558 -1.015703 23 1 0 -0.244989 2.525783 -0.998063 24 1 0 -2.272987 3.661693 -1.831143 25 8 0 -4.797677 2.658495 -1.979967 26 6 0 -4.723894 4.075790 -2.465591 27 1 0 -5.713796 4.402842 -2.783758 28 1 0 -4.370786 4.718313 -1.659005 29 1 0 -4.033483 4.136118 -3.306896 30 1 0 -4.564062 0.123142 -1.034922 31 1 0 -2.506169 -1.018812 -0.249365 32 1 0 0.879797 0.537457 -0.383703 33 8 0 0.106686 -1.380766 -0.579954 34 1 0 0.208244 -1.275365 -1.538081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463720 0.000000 3 C 2.538793 1.405717 0.000000 4 C 3.843904 2.476039 1.434933 0.000000 5 C 5.005004 3.748569 2.470158 1.380294 0.000000 6 C 5.278064 4.293492 2.888418 2.428845 1.402954 7 C 4.426024 3.771604 2.467438 2.767487 2.393146 8 C 3.045153 2.511645 1.434635 2.411808 2.775883 9 H 2.735935 2.761677 2.177250 3.405066 3.858701 10 H 5.057991 4.640814 3.439861 3.855204 3.384322 11 N 6.769436 5.813434 4.408415 3.824109 2.548872 12 O 7.301263 6.539840 5.153404 4.836771 3.677002 13 O 7.798578 6.670720 5.306102 4.370617 2.990792 14 H 5.946619 4.606302 3.442765 2.130974 1.087762 15 H 4.146233 2.686618 2.169130 1.086774 2.134395 16 H 2.185651 1.084501 2.141899 2.675668 4.053199 17 C 1.512982 2.458636 3.753605 4.860138 6.123968 18 C 2.535643 3.204490 4.606204 5.552630 6.897357 19 C 3.818044 4.442611 5.836647 6.679728 8.038350 20 C 4.331518 5.024724 6.337664 7.187106 8.494373 21 C 3.819977 4.588991 5.755437 6.677678 7.891954 22 C 2.536667 3.398613 4.498022 5.543442 6.720330 23 H 2.726853 3.535531 4.354047 5.422012 6.452889 24 H 4.682686 5.424997 6.474199 7.356409 8.494824 25 O 5.831430 6.476441 7.779448 8.546930 9.852475 26 C 6.708680 7.373380 8.575732 9.331483 10.564477 27 H 7.731869 8.370995 9.594332 10.308000 11.553958 28 H 6.642179 7.149662 8.257909 8.905039 10.084388 29 H 6.656727 7.492345 8.663038 9.542907 10.742367 30 H 4.681547 5.204713 6.604579 7.361556 8.738313 31 H 2.716807 3.202112 4.556781 5.451327 6.788864 32 H 1.100059 2.115626 2.710863 4.093257 5.062919 33 O 1.501414 2.468704 3.327475 4.631985 5.703092 34 H 2.008884 3.268139 4.116554 5.481622 6.513303 6 7 8 9 10 6 C 0.000000 7 C 1.399412 0.000000 8 C 2.433832 1.384138 0.000000 9 H 3.401804 2.130323 1.084093 0.000000 10 H 2.152929 1.087865 2.131812 2.429248 0.000000 11 N 1.520000 2.546150 3.828232 4.675732 2.746436 12 O 2.409382 2.879336 4.263133 4.893907 2.571851 13 O 2.598153 3.881169 5.031828 5.977242 4.215255 14 H 2.157762 3.384789 3.863554 4.946249 4.292227 15 H 3.405392 3.854177 3.402157 4.315129 4.941926 16 H 4.882932 4.609211 3.465839 3.831467 5.559920 17 C 6.560831 5.807273 4.451968 4.176361 6.464888 18 C 7.492602 6.841003 5.480284 5.263817 7.558811 19 C 8.705815 8.102359 6.756390 6.550521 8.830275 20 C 9.107943 8.482391 7.174264 6.943294 9.166585 21 C 8.369868 7.681927 6.429659 6.163086 8.295560 22 C 7.095801 6.335736 5.070318 4.773803 6.926592 23 H 6.671087 5.856945 4.697185 4.370589 6.356043 24 H 8.921506 8.238512 7.061499 6.789282 8.800342 25 O 10.519952 9.938289 8.648081 8.429629 10.629004 26 C 11.170126 10.580596 9.353187 9.120954 11.218879 27 H 12.203996 11.642482 10.410896 10.188744 12.296018 28 H 10.720997 10.221405 9.065615 8.929228 10.888263 29 H 11.219841 10.516600 9.289613 8.947059 11.063798 30 H 9.480032 8.930564 7.588476 7.410502 9.686687 31 H 7.409750 6.794765 5.454810 5.270974 7.527640 32 H 5.085315 4.062651 2.752187 2.216735 4.531042 33 O 5.844862 4.882048 3.558494 3.022591 5.367680 34 H 6.541250 5.460189 4.160307 3.428757 5.809451 11 12 13 14 15 11 N 0.000000 12 O 1.258000 0.000000 13 O 1.480000 2.373774 0.000000 14 H 2.752210 4.000304 2.608332 0.000000 15 H 4.682869 5.782187 4.975654 2.438766 0.000000 16 H 6.378027 7.237145 7.043648 4.718595 2.427332 17 C 8.061404 8.652451 9.001688 6.966820 4.897462 18 C 9.012090 9.683745 9.857241 7.648842 5.377373 19 C 10.220317 10.922658 11.008905 8.722493 6.382592 20 C 10.591808 11.255282 11.397272 9.182413 6.932616 21 C 9.808483 10.393148 10.680642 8.636697 6.578988 22 C 8.538884 9.080495 9.484508 7.544048 5.600547 23 H 8.041258 8.493889 9.043590 7.312532 5.637941 24 H 10.302676 10.846091 11.170473 9.220651 7.284860 25 O 11.990839 12.677984 12.742806 10.480193 8.206772 26 C 12.588058 13.228836 13.345402 11.185632 9.039370 27 H 13.623703 14.288239 14.345320 12.139396 9.958504 28 H 12.094368 12.764944 12.785660 10.649779 8.589584 29 H 12.623970 13.171113 13.478165 11.440192 9.370777 30 H 10.996081 11.740278 11.727543 9.365541 6.967679 31 H 8.919929 9.610368 9.737913 7.518639 5.254688 32 H 6.504100 6.890191 7.650576 6.072305 4.599243 33 O 7.280278 7.707237 8.373782 6.664697 4.985376 34 H 7.942000 8.263471 9.110532 7.508499 5.873448 16 17 18 19 20 16 H 0.000000 17 C 2.599558 0.000000 18 C 2.955759 1.400973 0.000000 19 C 4.044061 2.429615 1.391854 0.000000 20 C 4.715779 2.819181 2.417909 1.392494 0.000000 21 C 4.505803 2.431173 2.778161 2.403078 1.395308 22 C 3.552805 1.398781 2.398959 2.771453 2.414620 23 H 3.911272 2.144707 3.382185 3.856849 3.396765 24 H 5.385194 3.409276 3.863463 3.389621 2.153924 25 O 6.079039 4.319181 3.793574 2.511676 1.500000 26 C 7.056955 5.233016 5.015965 3.871156 2.598076 27 H 7.992241 6.238572 5.888266 4.638438 3.499006 28 H 6.806955 5.233402 5.189916 4.180147 2.870214 29 H 7.329753 5.233311 5.186268 4.180147 2.870214 30 H 4.687037 3.408536 2.147363 1.085684 2.149529 31 H 2.909778 2.140186 1.082877 2.155621 3.401583 32 H 3.017695 2.126781 3.394946 4.545126 4.793844 33 O 3.115911 2.457063 2.927572 4.268114 5.049397 34 H 3.928092 2.621222 3.120939 4.315102 4.974192 21 22 23 24 25 21 C 0.000000 22 C 1.390046 0.000000 23 H 2.147365 1.085454 0.000000 24 H 1.085341 2.146989 2.469228 0.000000 25 O 2.513336 3.790839 4.659262 2.720775 0.000000 26 C 2.958224 4.347882 4.961527 2.565336 1.500000 27 H 4.029635 5.419226 6.051439 3.646361 2.127933 28 H 2.916474 4.234636 4.718711 2.355173 2.127933 29 H 2.911640 4.231524 4.719807 2.345692 2.127933 30 H 3.389053 3.857117 4.942512 4.290028 2.715824 31 H 3.860827 3.376512 4.270554 4.946062 4.665681 32 H 3.992831 2.611068 2.365591 4.668617 6.267422 33 O 4.786990 3.643615 3.944567 5.714430 6.506032 34 H 4.667382 3.596165 3.865976 5.533258 6.381988 26 27 28 29 30 26 C 0.000000 27 H 1.090000 0.000000 28 H 1.090000 1.779963 0.000000 29 H 1.090000 1.779963 1.779963 0.000000 30 H 4.206636 4.764047 4.641382 4.641912 0.000000 31 H 5.982051 6.790166 6.195037 6.185021 2.481145 32 H 6.946612 8.011051 6.831879 6.755423 5.498303 33 O 7.527558 8.496169 7.642700 7.417090 4.927943 34 H 7.336288 8.298452 7.543627 7.099655 4.998389 31 32 33 34 31 H 0.000000 32 H 3.728912 0.000000 33 O 2.658441 2.077449 0.000000 34 H 3.015733 2.251643 0.969242 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.744916 1.172225 -0.226847 2 6 0 -0.148609 0.443064 0.674492 3 6 0 -1.516988 0.228138 0.434936 4 6 0 -2.301145 -0.612206 1.293978 5 6 0 -3.638062 -0.869172 1.066311 6 6 0 -4.315269 -0.315725 -0.030669 7 6 0 -3.584619 0.524173 -0.878652 8 6 0 -2.246681 0.802341 -0.658690 9 1 0 -1.742729 1.500529 -1.317343 10 1 0 -4.082171 0.989875 -1.726599 11 7 0 -5.788614 -0.598632 -0.274839 12 8 0 -6.371009 -0.089058 -1.266663 13 8 0 -6.538017 -1.473591 0.654269 14 1 0 -4.173633 -1.519152 1.754727 15 1 0 -1.809662 -1.068073 2.149377 16 1 0 0.294503 -0.015960 1.551470 17 6 0 2.169617 0.676431 -0.110530 18 6 0 2.981610 1.065449 0.962810 19 6 0 4.271751 0.562128 1.102317 20 6 0 4.790609 -0.325257 0.162971 21 6 0 3.998015 -0.706248 -0.920323 22 6 0 2.706101 -0.209958 -1.050256 23 1 0 2.089099 -0.523106 -1.886592 24 1 0 4.389018 -1.393612 -1.663702 25 8 0 6.185217 -0.858077 0.308477 26 6 0 6.733132 -1.813465 -0.709866 27 1 0 7.752389 -2.088491 -0.438619 28 1 0 6.111262 -2.708145 -0.740274 29 1 0 6.733896 -1.338007 -1.690702 30 1 0 4.879985 0.870052 1.947270 31 1 0 2.584992 1.774055 1.679186 32 1 0 0.425654 1.042351 -1.271517 33 8 0 0.717943 2.655462 0.004505 34 1 0 1.248351 3.058721 -0.699399 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0158440 0.1006986 0.0980472 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1359.1922130384 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.62D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.00D-07 NBFU= 621 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 22522800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1308. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1666 148. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2424. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 2171 1350. Error on total polarization charges = 0.02471 SCF Done: E(RB3LYP) = -935.920468798 A.U. after 18 cycles NFock= 18 Conv=0.72D-08 -V/T= 2.0051 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15210 -19.14153 -19.12026 -19.10769 -14.49711 Alpha occ. eigenvalues -- -10.24401 -10.22624 -10.22378 -10.21773 -10.18541 Alpha occ. eigenvalues -- -10.18302 -10.18265 -10.18138 -10.18080 -10.18001 Alpha occ. eigenvalues -- -10.17989 -10.17910 -10.17334 -10.17141 -10.15515 Alpha occ. eigenvalues -- -1.12665 -1.01209 -1.00457 -0.92357 -0.86712 Alpha occ. eigenvalues -- -0.86428 -0.80121 -0.77322 -0.75753 -0.74994 Alpha occ. eigenvalues -- -0.72890 -0.69740 -0.67288 -0.62252 -0.61808 Alpha occ. eigenvalues -- -0.60751 -0.58443 -0.56127 -0.52685 -0.52450 Alpha occ. eigenvalues -- -0.50612 -0.49134 -0.47807 -0.46913 -0.46157 Alpha occ. eigenvalues -- -0.45881 -0.45257 -0.45205 -0.44677 -0.43701 Alpha occ. eigenvalues -- -0.43216 -0.42120 -0.42113 -0.40326 -0.39330 Alpha occ. eigenvalues -- -0.38226 -0.37408 -0.36965 -0.36460 -0.34464 Alpha occ. eigenvalues -- -0.33051 -0.32889 -0.31776 -0.29124 -0.28877 Alpha occ. eigenvalues -- -0.28184 -0.27190 -0.26547 -0.26102 -0.25711 Alpha occ. eigenvalues -- -0.23556 -0.17022 Alpha virt. eigenvalues -- -0.08910 -0.02271 -0.01690 -0.01199 0.00010 Alpha virt. eigenvalues -- 0.00869 0.01175 0.01588 0.02070 0.02300 Alpha virt. eigenvalues -- 0.03202 0.03648 0.03842 0.04364 0.04521 Alpha virt. eigenvalues -- 0.04928 0.05607 0.06083 0.06632 0.06924 Alpha virt. eigenvalues -- 0.07268 0.07626 0.08324 0.08776 0.09413 Alpha virt. eigenvalues -- 0.09621 0.10083 0.10581 0.10838 0.11321 Alpha virt. eigenvalues -- 0.11461 0.12162 0.12479 0.12577 0.13066 Alpha virt. eigenvalues -- 0.13362 0.13476 0.13706 0.14026 0.14574 Alpha virt. eigenvalues -- 0.14921 0.15212 0.15234 0.15942 0.16149 Alpha virt. eigenvalues -- 0.16333 0.16867 0.17013 0.17875 0.18156 Alpha virt. eigenvalues -- 0.18704 0.18838 0.19117 0.19376 0.19649 Alpha virt. eigenvalues -- 0.19761 0.19972 0.20286 0.20622 0.20840 Alpha virt. eigenvalues -- 0.21332 0.21532 0.21809 0.21966 0.22239 Alpha virt. eigenvalues -- 0.22459 0.22666 0.22956 0.23468 0.23864 Alpha virt. eigenvalues -- 0.23965 0.24023 0.24543 0.24862 0.25070 Alpha virt. eigenvalues -- 0.25857 0.26230 0.26635 0.26738 0.27074 Alpha virt. eigenvalues -- 0.27177 0.27463 0.28359 0.28623 0.28707 Alpha virt. eigenvalues -- 0.29271 0.29533 0.29999 0.30539 0.30839 Alpha virt. eigenvalues -- 0.31565 0.31856 0.32079 0.32483 0.33204 Alpha virt. eigenvalues -- 0.33429 0.33843 0.34436 0.34494 0.34921 Alpha virt. eigenvalues -- 0.35420 0.35814 0.36797 0.37503 0.38626 Alpha virt. eigenvalues -- 0.39081 0.39247 0.40196 0.40936 0.41594 Alpha virt. eigenvalues -- 0.42524 0.42620 0.43499 0.44322 0.45401 Alpha virt. eigenvalues -- 0.47494 0.47797 0.49005 0.49524 0.50122 Alpha virt. eigenvalues -- 0.50597 0.51037 0.51473 0.52146 0.52588 Alpha virt. eigenvalues -- 0.52934 0.53188 0.53838 0.54148 0.54540 Alpha virt. eigenvalues -- 0.54823 0.55223 0.56715 0.56881 0.57788 Alpha virt. eigenvalues -- 0.58801 0.59207 0.59267 0.59907 0.60674 Alpha virt. eigenvalues -- 0.61007 0.61621 0.62308 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0.000039 0.000005 25 26 27 28 29 30 1 C -0.009448 -0.001276 -0.000051 -0.000169 0.000232 0.009365 2 C -0.000181 -0.002726 -0.000007 -0.000119 0.000119 -0.001085 3 C -0.000243 -0.000048 -0.000000 -0.000006 0.000009 0.000212 4 C 0.000011 -0.000119 -0.000000 -0.000001 0.000002 -0.000007 5 C 0.000004 -0.000049 -0.000000 -0.000000 0.000000 -0.000008 6 C -0.000000 -0.000002 -0.000000 0.000000 0.000000 0.000001 7 C -0.000004 0.000023 0.000000 0.000000 -0.000000 0.000003 8 C -0.000039 -0.000006 0.000000 0.000002 -0.000002 0.000048 9 H 0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 10 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 11 N 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 12 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 13 O -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 14 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 15 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 16 H 0.000011 -0.000010 0.000000 -0.000000 0.000000 0.000051 17 C -0.066445 -0.017498 -0.000440 -0.001058 0.000741 0.026521 18 C 0.043512 0.021869 -0.000172 0.000451 -0.003044 -0.093184 19 C -0.613637 0.112294 0.001851 -0.005522 -0.005211 0.482658 20 C 0.616939 -0.052270 0.016625 -0.041553 -0.040862 -0.107583 21 C -0.034450 -0.142320 -0.006208 0.023949 0.030299 0.040850 22 C 0.089010 -0.038080 0.001156 0.014726 0.010415 -0.020300 23 H -0.000478 0.000637 -0.000002 0.000029 0.000046 0.000108 24 H -0.010580 0.002017 0.000116 -0.000920 -0.001023 -0.000246 25 O 8.437123 0.179302 -0.033800 -0.030329 -0.030677 0.003189 26 C 0.179302 4.858888 0.397685 0.415033 0.412818 0.000285 27 H -0.033800 0.397685 0.519619 -0.025361 -0.025217 -0.000042 28 H -0.030329 0.415033 -0.025361 0.547860 -0.043670 0.000057 29 H -0.030677 0.412818 -0.025217 -0.043670 0.549016 0.000061 30 H 0.003189 0.000285 -0.000042 0.000057 0.000061 0.553701 31 H -0.000469 0.000031 -0.000000 -0.000001 -0.000000 -0.005549 32 H -0.000015 0.000051 -0.000000 -0.000000 0.000001 0.000025 33 O -0.000029 -0.000083 0.000000 -0.000000 0.000001 0.000156 34 H -0.000004 0.000048 0.000000 0.000000 -0.000000 0.000006 31 32 33 34 1 C -0.036295 0.283582 0.360622 -0.045137 2 C 0.012222 -0.004720 -0.168569 -0.028935 3 C -0.001828 0.022077 -0.050195 -0.023777 4 C -0.000183 0.015928 -0.009620 -0.008273 5 C 0.000130 0.005692 -0.003347 -0.000515 6 C 0.000024 0.000338 0.001427 -0.000087 7 C -0.000376 -0.004858 -0.011347 0.003697 8 C 0.000595 0.012243 0.059586 0.009051 9 H 0.000006 -0.000059 0.001708 0.000228 10 H 0.000000 0.000035 0.000024 -0.000001 11 N -0.000000 -0.000045 0.000032 0.000000 12 O -0.000000 0.000001 -0.000001 -0.000000 13 O -0.000000 -0.000000 0.000000 0.000000 14 H 0.000000 0.000001 -0.000003 0.000000 15 H 0.000003 0.000025 0.000061 -0.000001 16 H 0.000441 0.006693 0.002787 -0.000683 17 C -0.114590 -0.157330 -0.184265 0.165982 18 C 0.520438 -0.049300 0.095736 -0.048736 19 C -0.076283 -0.010154 0.135916 -0.011262 20 C 0.036252 0.012391 0.002849 0.008995 21 C -0.010784 0.035261 0.016575 -0.012358 22 C 0.014265 0.161528 -0.183704 0.035361 23 H -0.000443 0.005641 0.000298 0.000039 24 H 0.000090 -0.000037 0.000030 0.000005 25 O -0.000469 -0.000015 -0.000029 -0.000004 26 C 0.000031 0.000051 -0.000083 0.000048 27 H -0.000000 -0.000000 0.000000 0.000000 28 H -0.000001 -0.000000 -0.000000 0.000000 29 H -0.000000 0.000001 0.000001 -0.000000 30 H -0.005549 0.000025 0.000156 0.000006 31 H 0.542438 -0.000261 0.002968 -0.000727 32 H -0.000261 0.652291 -0.073051 -0.003504 33 O 0.002968 -0.073051 8.218957 0.237538 34 H -0.000727 -0.003504 0.237538 0.462426 Mulliken charges: 1 1 C 0.290627 2 C -0.145016 3 C 0.834379 4 C -0.271325 5 C -0.256274 6 C 0.607211 7 C -0.526536 8 C -0.781074 9 H 0.107275 10 H 0.120546 11 N -0.174633 12 O -0.240364 13 O -0.465947 14 H 0.124945 15 H 0.098303 16 H 0.087157 17 C 0.414234 18 C -0.374305 19 C -0.338175 20 C 0.174434 21 C 0.088381 22 C -0.477887 23 H 0.103450 24 H 0.112864 25 O -0.538271 26 C -0.146495 27 H 0.154250 28 H 0.146605 29 H 0.145948 30 H 0.110707 31 H 0.117887 32 H 0.089531 33 O -0.453054 34 H 0.260623 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.380158 2 C -0.057859 3 C 0.834379 4 C -0.173022 5 C -0.131329 6 C 0.607211 7 C -0.405990 8 C -0.673800 11 N -0.174633 12 O -0.240364 13 O -0.465947 17 C 0.414234 18 C -0.256418 19 C -0.227467 20 C 0.174434 21 C 0.201245 22 C -0.374437 25 O -0.538271 26 C 0.300307 33 O -0.192431 Electronic spatial extent (au): = 10472.4939 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 24.7503 Y= 0.7533 Z= -3.3401 Tot= 24.9860 Quadrupole moment (field-independent basis, Debye-Ang): XX= -282.2371 YY= -128.1318 ZZ= -118.3047 XY= -30.7168 XZ= -12.2842 YZ= -0.0840 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -106.0126 YY= 48.0927 ZZ= 57.9199 XY= -30.7168 XZ= -12.2842 YZ= -0.0840 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1122.1316 YYY= -8.0716 ZZZ= -4.5246 XYY= 72.0801 XXY= 101.0295 XXZ= -57.6721 XZZ= 40.1873 YZZ= 2.5509 YYZ= -23.3656 XYZ= 15.0959 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -19478.4732 YYYY= -983.9479 ZZZZ= -646.2810 XXXY= -1594.2348 XXXZ= -503.8225 YYYX= -108.2115 YYYZ= -32.6613 ZZZX= -0.4255 ZZZY= -5.3987 XXYY= -2316.2174 XXZZ= -2295.3904 YYZZ= -248.8308 XXYZ= 216.2253 YYXZ= -10.6140 ZZXY= -8.0479 N-N= 1.359192213038D+03 E-N=-4.920481418743D+03 KE= 9.311913913832D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003158885 -0.003892779 -0.024763345 2 6 0.020255343 -0.004109537 0.023480961 3 6 -0.019073386 -0.000440581 -0.011706021 4 6 0.009067182 0.000779628 0.013382272 5 6 -0.021616145 0.001843155 0.010754830 6 6 0.050247706 0.002781797 0.048011711 7 6 0.004949540 -0.003658761 -0.024319769 8 6 0.015825458 0.000142353 0.005926839 9 1 0.001874385 0.001334695 0.001266400 10 1 -0.002522525 0.000214485 0.001991474 11 7 -0.044018481 0.003896529 0.026468594 12 8 -0.023713938 0.002194385 0.013373090 13 8 0.005410161 -0.008815287 -0.094513983 14 1 0.002043005 -0.000303291 -0.003400165 15 1 0.002137968 -0.000127934 0.000821434 16 1 0.000784386 -0.000453177 0.000774215 17 6 -0.005181530 0.003055586 -0.003283235 18 6 0.004574766 0.006701719 -0.000423263 19 6 -0.014466645 -0.001213051 -0.003379755 20 6 -0.024942054 0.040099184 -0.019367923 21 6 -0.005227562 0.005105699 -0.002571449 22 6 0.001907352 -0.005963525 0.003560323 23 1 -0.001098215 0.001018447 -0.001221884 24 1 0.001098382 -0.002591383 0.001017563 25 8 0.030054689 -0.010819518 0.010057156 26 6 0.015821211 -0.026770455 0.012706758 27 1 -0.001236848 -0.009734665 0.003179605 28 1 -0.000456878 0.000680038 0.000554622 29 1 -0.000154575 0.000137533 -0.000962618 30 1 0.000507677 0.001049469 -0.000530160 31 1 -0.003253323 0.000393032 -0.000212832 32 1 -0.002383483 -0.000736618 0.002292645 33 8 0.000259990 0.007558937 0.008636313 34 1 -0.000632498 0.000643890 0.002399596 ------------------------------------------------------------------- Cartesian Forces: Max 0.094513983 RMS 0.016204349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094981179 RMS 0.012717312 Search for a local minimum. Step number 1 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00350 0.00369 0.00369 Eigenvalues --- 0.00594 0.01246 0.01466 0.01476 0.01564 Eigenvalues --- 0.01693 0.01842 0.01844 0.01933 0.02001 Eigenvalues --- 0.02013 0.02105 0.02125 0.02131 0.02137 Eigenvalues --- 0.02158 0.02175 0.02178 0.02192 0.02193 Eigenvalues --- 0.02206 0.02221 0.05659 0.06408 0.08231 Eigenvalues --- 0.09988 0.09988 0.15974 0.15992 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18727 0.20300 0.21998 0.21999 0.22007 Eigenvalues --- 0.22920 0.22962 0.23996 0.23998 0.24989 Eigenvalues --- 0.24996 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.30367 0.31053 0.32229 0.32377 Eigenvalues --- 0.32377 0.33676 0.34570 0.34813 0.34813 Eigenvalues --- 0.34813 0.35061 0.35073 0.35188 0.35316 Eigenvalues --- 0.35343 0.35357 0.35456 0.35504 0.35649 Eigenvalues --- 0.36502 0.38535 0.39147 0.42140 0.42351 Eigenvalues --- 0.43800 0.44231 0.44686 0.45854 0.46239 Eigenvalues --- 0.46757 0.46794 0.47177 0.48745 0.53532 Eigenvalues --- 0.80350 RFO step: Lambda=-6.89436911D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.708 Iteration 1 RMS(Cart)= 0.05880074 RMS(Int)= 0.00037986 Iteration 2 RMS(Cart)= 0.00063352 RMS(Int)= 0.00003232 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00003232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76603 0.01232 0.00000 0.02011 0.02011 2.78614 R2 2.85912 0.00251 0.00000 0.00468 0.00468 2.86380 R3 2.07881 -0.00307 0.00000 -0.00535 -0.00535 2.07346 R4 2.83726 -0.01183 0.00000 -0.02142 -0.02142 2.81584 R5 2.65642 -0.02275 0.00000 -0.03123 -0.03123 2.62519 R6 2.04941 -0.00037 0.00000 -0.00062 -0.00062 2.04879 R7 2.71163 0.00834 0.00000 0.01235 0.01234 2.72397 R8 2.71107 0.00828 0.00000 0.01221 0.01220 2.72327 R9 2.60838 -0.01760 0.00000 -0.02226 -0.02226 2.58612 R10 2.05371 -0.00160 0.00000 -0.00269 -0.00269 2.05101 R11 2.65120 0.00746 0.00000 0.01034 0.01036 2.66155 R12 2.05557 -0.00363 0.00000 -0.00612 -0.00612 2.04945 R13 2.64451 0.00812 0.00000 0.01108 0.01109 2.65560 R14 2.87238 -0.08258 0.00000 -0.15695 -0.15695 2.71544 R15 2.61564 -0.01887 0.00000 -0.02421 -0.02421 2.59143 R16 2.05577 -0.00313 0.00000 -0.00528 -0.00528 2.05048 R17 2.04864 -0.00121 0.00000 -0.00203 -0.00203 2.04661 R18 2.37728 -0.02719 0.00000 -0.02207 -0.02207 2.35520 R19 2.79679 -0.09498 0.00000 -0.16222 -0.16222 2.63457 R20 2.64746 -0.00124 0.00000 -0.00168 -0.00169 2.64576 R21 2.64331 -0.00286 0.00000 -0.00368 -0.00370 2.63961 R22 2.63022 -0.00322 0.00000 -0.00438 -0.00439 2.62584 R23 2.04634 -0.00033 0.00000 -0.00054 -0.00054 2.04580 R24 2.63143 -0.00713 0.00000 -0.00954 -0.00953 2.62191 R25 2.05165 -0.00096 0.00000 -0.00160 -0.00160 2.05004 R26 2.63675 -0.00470 0.00000 -0.00625 -0.00623 2.63052 R27 2.83459 -0.06609 0.00000 -0.11918 -0.11918 2.71541 R28 2.62681 0.00030 0.00000 0.00055 0.00055 2.62735 R29 2.05100 -0.00271 0.00000 -0.00455 -0.00455 2.04645 R30 2.05121 -0.00048 0.00000 -0.00080 -0.00080 2.05041 R31 2.83459 -0.03804 0.00000 -0.06860 -0.06860 2.76599 R32 2.05980 -0.00273 0.00000 -0.00463 -0.00463 2.05517 R33 2.05980 0.00066 0.00000 0.00113 0.00113 2.06093 R34 2.05980 0.00065 0.00000 0.00111 0.00111 2.06091 R35 1.83160 -0.00237 0.00000 -0.00277 -0.00277 1.82883 A1 1.94362 0.00440 0.00000 0.01058 0.01062 1.95424 A2 1.92709 0.00048 0.00000 0.00039 0.00036 1.92745 A3 1.96738 -0.00926 0.00000 -0.02749 -0.02750 1.93988 A4 1.88348 -0.00197 0.00000 -0.00137 -0.00142 1.88205 A5 1.90583 0.00395 0.00000 0.01043 0.01047 1.91630 A6 1.83149 0.00252 0.00000 0.00821 0.00814 1.83962 A7 2.17179 0.00084 0.00000 0.00212 0.00211 2.17390 A8 2.04810 0.00073 0.00000 0.00262 0.00262 2.05071 A9 2.06102 -0.00153 0.00000 -0.00436 -0.00437 2.05666 A10 2.11704 -0.00312 0.00000 -0.00701 -0.00699 2.11004 A11 2.16981 -0.00391 0.00000 -0.00877 -0.00875 2.16106 A12 1.99633 0.00702 0.00000 0.01577 0.01575 2.01208 A13 2.14074 -0.00221 0.00000 -0.00479 -0.00481 2.13594 A14 2.05977 0.00278 0.00000 0.00759 0.00760 2.06737 A15 2.08261 -0.00058 0.00000 -0.00280 -0.00279 2.07982 A16 2.12123 -0.00872 0.00000 -0.02012 -0.02011 2.10112 A17 2.07572 0.00603 0.00000 0.01524 0.01523 2.09095 A18 2.08622 0.00269 0.00000 0.00489 0.00488 2.09111 A19 2.04715 0.01445 0.00000 0.03344 0.03347 2.08062 A20 2.11772 -0.00503 0.00000 -0.01184 -0.01185 2.10588 A21 2.11818 -0.00942 0.00000 -0.02159 -0.02160 2.09658 A22 2.12823 -0.00904 0.00000 -0.02106 -0.02105 2.10718 A23 2.08340 0.00375 0.00000 0.00816 0.00816 2.09156 A24 2.07138 0.00529 0.00000 0.01293 0.01293 2.08431 A25 2.13218 -0.00149 0.00000 -0.00318 -0.00319 2.12899 A26 2.07656 0.00278 0.00000 0.00792 0.00793 2.08448 A27 2.07399 -0.00128 0.00000 -0.00467 -0.00467 2.06932 A28 2.09440 0.00811 0.00000 0.01800 0.01800 2.11239 A29 2.09440 -0.01000 0.00000 -0.02220 -0.02220 2.07219 A30 2.09440 0.00189 0.00000 0.00420 0.00420 2.09860 A31 2.11027 0.00128 0.00000 0.00252 0.00254 2.11280 A32 2.11433 -0.00218 0.00000 -0.00517 -0.00516 2.10917 A33 2.05824 0.00090 0.00000 0.00265 0.00262 2.06086 A34 2.11019 0.00153 0.00000 0.00388 0.00386 2.11405 A35 2.06719 0.00253 0.00000 0.00825 0.00826 2.07546 A36 2.10578 -0.00406 0.00000 -0.01214 -0.01213 2.09364 A37 2.10391 -0.00578 0.00000 -0.01435 -0.01433 2.08957 A38 2.08833 0.00373 0.00000 0.00977 0.00976 2.09809 A39 2.09093 0.00205 0.00000 0.00458 0.00458 2.09551 A40 2.07839 0.00932 0.00000 0.02079 0.02082 2.09921 A41 2.10291 -0.02046 0.00000 -0.04549 -0.04550 2.05741 A42 2.10186 0.01114 0.00000 0.02470 0.02468 2.12654 A43 2.09789 -0.00526 0.00000 -0.01218 -0.01217 2.08573 A44 2.09445 0.00392 0.00000 0.01008 0.01007 2.10452 A45 2.09084 0.00134 0.00000 0.00211 0.00210 2.09294 A46 2.11754 -0.00071 0.00000 -0.00073 -0.00075 2.11680 A47 2.07423 0.00218 0.00000 0.00603 0.00603 2.08026 A48 2.09130 -0.00147 0.00000 -0.00526 -0.00525 2.08605 A49 2.09440 -0.02401 0.00000 -0.05332 -0.05332 2.04107 A50 1.91063 -0.01650 0.00000 -0.05331 -0.05341 1.85723 A51 1.91063 0.00337 0.00000 0.01156 0.01141 1.92204 A52 1.91063 0.00336 0.00000 0.01153 0.01137 1.92201 A53 1.91063 0.00399 0.00000 0.01009 0.00999 1.92062 A54 1.91063 0.00399 0.00000 0.01006 0.00995 1.92059 A55 1.91063 0.00179 0.00000 0.01007 0.00986 1.92049 A56 1.86427 -0.00168 0.00000 -0.00521 -0.00521 1.85907 D1 -2.64047 0.00023 0.00000 -0.00208 -0.00211 -2.64258 D2 0.42701 0.00091 0.00000 0.00384 0.00382 0.43083 D3 -0.54839 0.00095 0.00000 0.00337 0.00334 -0.54504 D4 2.51910 0.00163 0.00000 0.00930 0.00928 2.52837 D5 1.49368 -0.00143 0.00000 -0.00342 -0.00337 1.49031 D6 -1.72202 -0.00074 0.00000 0.00251 0.00256 -1.71946 D7 -1.36057 0.00292 0.00000 0.01139 0.01138 -1.34919 D8 1.75217 0.00293 0.00000 0.01139 0.01139 1.76355 D9 2.80490 0.00091 0.00000 0.00527 0.00527 2.81017 D10 -0.36555 0.00091 0.00000 0.00528 0.00528 -0.36027 D11 0.82326 -0.00302 0.00000 -0.00891 -0.00890 0.81436 D12 -2.34719 -0.00301 0.00000 -0.00890 -0.00889 -2.35608 D13 -3.02343 0.00147 0.00000 0.00184 0.00183 -3.02160 D14 1.08981 -0.00062 0.00000 -0.00017 -0.00011 1.08969 D15 -0.92546 -0.00146 0.00000 -0.00761 -0.00766 -0.93312 D16 3.02827 0.00129 0.00000 0.01013 0.01012 3.03839 D17 -0.10902 0.00127 0.00000 0.01021 0.01020 -0.09881 D18 -0.03871 0.00050 0.00000 0.00389 0.00390 -0.03481 D19 3.10719 0.00049 0.00000 0.00397 0.00398 3.11117 D20 -3.11274 -0.00011 0.00000 -0.00058 -0.00056 -3.11330 D21 0.01710 -0.00006 0.00000 -0.00028 -0.00027 0.01683 D22 0.02495 -0.00012 0.00000 -0.00070 -0.00069 0.02426 D23 -3.12840 -0.00006 0.00000 -0.00040 -0.00040 -3.12879 D24 3.10240 0.00021 0.00000 0.00203 0.00204 3.10445 D25 -0.07236 0.00048 0.00000 0.00438 0.00440 -0.06796 D26 -0.03515 0.00022 0.00000 0.00214 0.00217 -0.03298 D27 3.07328 0.00049 0.00000 0.00449 0.00452 3.07780 D28 -0.00105 -0.00008 0.00000 -0.00068 -0.00069 -0.00173 D29 3.13710 -0.00008 0.00000 -0.00070 -0.00071 3.13639 D30 -3.13074 -0.00016 0.00000 -0.00105 -0.00105 -3.13179 D31 0.00741 -0.00016 0.00000 -0.00108 -0.00107 0.00633 D32 -0.01425 0.00001 0.00000 0.00037 0.00037 -0.01388 D33 -3.13855 -0.00004 0.00000 -0.00063 -0.00063 -3.13918 D34 3.13080 0.00001 0.00000 0.00038 0.00038 3.13118 D35 0.00651 -0.00005 0.00000 -0.00063 -0.00063 0.00588 D36 0.00392 0.00017 0.00000 0.00126 0.00126 0.00519 D37 -3.11715 -0.00016 0.00000 -0.00112 -0.00110 -3.11825 D38 3.12822 0.00027 0.00000 0.00236 0.00237 3.13058 D39 0.00714 -0.00005 0.00000 -0.00001 -0.00000 0.00714 D40 -3.14159 0.00021 0.00000 0.00144 0.00143 -3.14016 D41 -0.00000 -0.00011 0.00000 -0.00175 -0.00176 -0.00176 D42 0.01800 -0.00008 0.00000 -0.00014 -0.00013 0.01787 D43 -3.12359 -0.00040 0.00000 -0.00334 -0.00332 -3.12692 D44 0.02205 -0.00040 0.00000 -0.00282 -0.00280 0.01925 D45 -3.08642 -0.00075 0.00000 -0.00540 -0.00537 -3.09179 D46 -3.13993 -0.00010 0.00000 -0.00051 -0.00049 -3.14042 D47 0.03479 -0.00045 0.00000 -0.00308 -0.00306 0.03173 D48 3.09061 0.00039 0.00000 0.00344 0.00346 3.09407 D49 -0.05906 0.00024 0.00000 0.00213 0.00213 -0.05693 D50 -0.02303 0.00044 0.00000 0.00356 0.00358 -0.01945 D51 3.11049 0.00028 0.00000 0.00225 0.00225 3.11274 D52 -3.09982 -0.00026 0.00000 -0.00177 -0.00176 -3.10158 D53 0.02545 0.00014 0.00000 0.00128 0.00129 0.02674 D54 0.01375 -0.00025 0.00000 -0.00176 -0.00175 0.01200 D55 3.13902 0.00015 0.00000 0.00129 0.00130 3.14032 D56 0.01770 -0.00043 0.00000 -0.00336 -0.00335 0.01435 D57 -3.13128 -0.00028 0.00000 -0.00235 -0.00235 -3.13362 D58 -3.11563 -0.00030 0.00000 -0.00211 -0.00211 -3.11774 D59 0.01857 -0.00015 0.00000 -0.00110 -0.00110 0.01747 D60 -0.00238 0.00014 0.00000 0.00104 0.00104 -0.00134 D61 3.13272 0.00019 0.00000 0.00114 0.00113 3.13385 D62 -3.13657 -0.00001 0.00000 0.00001 0.00001 -3.13656 D63 -0.00147 0.00004 0.00000 0.00010 0.00010 -0.00136 D64 -0.00688 0.00012 0.00000 0.00091 0.00091 -0.00597 D65 3.13681 -0.00016 0.00000 -0.00107 -0.00107 3.13574 D66 3.14120 0.00019 0.00000 0.00109 0.00108 -3.14091 D67 0.00171 -0.00008 0.00000 -0.00090 -0.00090 0.00080 D68 3.14159 -0.00003 0.00000 -0.00010 -0.00009 3.14150 D69 -0.00658 0.00001 0.00000 -0.00002 -0.00002 -0.00660 D70 0.00103 -0.00007 0.00000 -0.00056 -0.00056 0.00047 D71 -3.12408 -0.00051 0.00000 -0.00374 -0.00372 -3.12781 D72 3.14052 0.00020 0.00000 0.00143 0.00142 -3.14124 D73 0.01541 -0.00023 0.00000 -0.00175 -0.00174 0.01367 D74 3.14159 -0.00001 0.00000 -0.00004 -0.00004 3.14155 D75 -1.04720 -0.00315 0.00000 -0.01324 -0.01332 -1.06052 D76 1.04720 0.00316 0.00000 0.01323 0.01330 1.06050 Item Value Threshold Converged? Maximum Force 0.094981 0.000450 NO RMS Force 0.012717 0.000300 NO Maximum Displacement 0.311900 0.001800 NO RMS Displacement 0.058777 0.001200 NO Predicted change in Energy=-3.468912D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001021 0.029130 0.011623 2 6 0 0.006816 0.018489 1.485926 3 6 0 1.155097 0.013054 2.267762 4 6 0 1.074445 0.130113 3.702198 5 6 0 2.186854 0.160760 4.498719 6 6 0 3.472638 0.075036 3.930305 7 6 0 3.599041 -0.059274 2.537179 8 6 0 2.488649 -0.100959 1.733547 9 1 0 2.624689 -0.252291 0.669814 10 1 0 4.583922 -0.148066 2.090522 11 7 0 4.644539 0.103678 4.761355 12 8 0 5.785658 0.029827 4.265662 13 8 0 4.484686 0.220124 6.141412 14 1 0 2.077717 0.254838 5.573627 15 1 0 0.093554 0.206833 4.160398 16 1 0 -0.949986 0.080178 1.992045 17 6 0 -1.238170 0.705503 -0.543893 18 6 0 -2.472833 0.045769 -0.567805 19 6 0 -3.619445 0.683841 -1.024915 20 6 0 -3.543028 1.991419 -1.482544 21 6 0 -2.324586 2.664542 -1.483533 22 6 0 -1.185435 2.019175 -1.015703 23 1 0 -0.238018 2.547908 -1.004317 24 1 0 -2.258289 3.683338 -1.844652 25 8 0 -4.751006 2.609598 -1.955210 26 6 0 -4.646987 3.989174 -2.433085 27 1 0 -5.646648 4.282415 -2.745262 28 1 0 -4.300579 4.639648 -1.629166 29 1 0 -3.960599 4.042517 -3.278902 30 1 0 -4.569924 0.160934 -1.030044 31 1 0 -2.523908 -0.981706 -0.230630 32 1 0 0.876035 0.565139 -0.372275 33 8 0 0.108104 -1.352162 -0.536518 34 1 0 0.207616 -1.260816 -1.494818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474362 0.000000 3 C 2.535159 1.389189 0.000000 4 C 3.845408 2.462550 1.441462 0.000000 5 C 4.993811 3.721522 2.462418 1.368517 0.000000 6 C 5.236839 4.241475 2.852873 2.409647 1.408434 7 C 4.398488 3.743696 2.459813 2.786884 2.427000 8 C 3.029918 2.497014 1.441092 2.434944 2.793878 9 H 2.721537 2.755471 2.187132 3.427074 3.875928 10 H 5.037352 4.619867 3.437181 3.871862 3.411850 11 N 6.644301 5.678395 4.289804 3.723988 2.472338 12 O 7.182095 6.412649 5.043210 4.745848 3.608718 13 O 7.598181 6.462625 5.112162 4.193759 2.825243 14 H 5.942052 4.588441 3.440702 2.127054 1.084523 15 H 4.153656 2.682498 2.178645 1.085348 2.120964 16 H 2.196637 1.084174 2.124124 2.650554 4.016176 17 C 1.515459 2.478335 3.756676 4.869142 6.120087 18 C 2.538872 3.219816 4.604714 5.551866 6.884444 19 C 3.820478 4.460581 5.838487 6.684670 8.031018 20 C 4.316124 5.030474 6.328594 7.187981 8.482827 21 C 3.818356 4.610285 5.762882 6.698399 7.899959 22 C 2.533478 3.417946 4.503749 5.561852 6.725688 23 H 2.726270 3.557980 4.367237 5.451567 6.470076 24 H 4.679129 5.445601 6.483374 7.382416 8.509183 25 O 5.752357 6.418110 7.710875 8.490582 9.786925 26 C 6.575983 7.265182 8.460005 9.234112 10.459830 27 H 7.587091 8.248980 9.466868 10.197276 11.437965 28 H 6.514235 7.043619 8.145908 8.811937 9.984898 29 H 6.527870 7.391669 8.554087 9.454857 10.646624 30 H 4.687998 5.224648 6.608575 7.365729 8.730479 31 H 2.728633 3.217378 4.557037 5.445311 6.772240 32 H 1.097228 2.123035 2.711544 4.102431 5.060470 33 O 1.490078 2.445245 3.289984 4.593219 5.653648 34 H 1.994206 3.249889 4.083807 5.449317 6.469988 6 7 8 9 10 6 C 0.000000 7 C 1.405282 0.000000 8 C 2.413494 1.371325 0.000000 9 H 3.384813 2.115104 1.083021 0.000000 10 H 2.160909 1.085070 2.125986 2.422367 0.000000 11 N 1.436947 2.463042 3.722547 4.576812 2.683356 12 O 2.337641 2.788706 4.159204 4.795981 2.491395 13 O 2.436039 3.721952 4.849385 5.798374 4.068799 14 H 2.163017 3.410735 3.878360 4.960216 4.309921 15 H 3.389472 3.872221 3.423569 4.336083 4.957191 16 H 4.828715 4.583696 3.453092 3.825851 5.539489 17 C 6.527453 5.785888 4.441429 4.160785 6.447129 18 C 7.455366 6.820529 5.471202 5.254072 7.543345 19 C 8.673090 8.083766 6.747876 6.537405 8.814377 20 C 9.065927 8.448235 7.148595 6.907070 9.131895 21 C 8.344040 7.659939 6.415983 6.135157 8.271162 22 C 7.066846 6.311428 5.054922 4.745268 6.901524 23 H 6.650907 5.836319 4.684775 4.340383 6.332252 24 H 8.900196 8.216806 7.046832 6.756862 8.773887 25 O 10.425527 9.850265 8.565434 8.335589 10.541040 26 C 11.033654 10.444637 9.219941 8.971916 11.081040 27 H 12.059295 11.499444 10.269214 10.032014 12.152305 28 H 10.590859 10.091695 8.937271 8.784971 10.756051 29 H 11.089030 10.382661 9.158921 8.797940 10.927055 30 H 9.449616 8.916590 7.584819 7.404238 9.676069 31 H 7.374866 6.782489 5.455221 5.277395 7.523559 32 H 5.049232 4.033557 2.734721 2.193612 4.508044 33 O 5.771437 4.827609 3.519331 2.999692 5.327675 34 H 6.471231 5.403931 4.119554 3.397794 5.765842 11 12 13 14 15 11 N 0.000000 12 O 1.246321 0.000000 13 O 1.394156 2.290672 0.000000 14 H 2.696519 3.938303 2.473275 0.000000 15 H 4.591651 5.695828 4.817326 2.436477 0.000000 16 H 6.242463 7.109203 6.839042 4.693104 2.409725 17 C 7.944439 8.539467 8.813624 6.972966 4.914521 18 C 8.891585 9.568977 9.667009 7.646464 5.382211 19 C 10.104996 10.810823 10.828122 8.728256 6.395418 20 C 10.468338 11.131670 11.211886 9.186841 6.946386 21 C 9.701823 10.284504 10.511002 8.659703 6.613750 22 C 8.428055 8.969194 9.306511 7.561766 5.631378 23 H 7.940819 8.390357 8.876033 7.340991 5.680216 24 H 10.203055 10.741934 11.010848 9.251293 7.326519 25 O 11.818128 12.505029 12.512509 10.433587 8.163560 26 C 12.376975 13.014980 13.081101 11.102898 8.958396 27 H 13.405956 14.068943 14.075479 12.045377 9.861462 28 H 11.892389 12.559124 12.533753 10.573053 8.513360 29 H 12.418075 12.961931 13.216499 11.365520 9.300098 30 H 10.883470 11.631843 11.550725 9.370615 6.977881 31 H 8.802534 9.502038 9.548178 7.509553 5.248320 32 H 6.385040 6.775058 7.454497 6.074050 4.613652 33 O 7.125038 7.563427 8.137647 6.617832 4.948909 34 H 7.790240 8.121788 8.876853 7.467089 5.843670 16 17 18 19 20 16 H 0.000000 17 C 2.627748 0.000000 18 C 2.978771 1.400077 0.000000 19 C 4.073385 2.429470 1.389534 0.000000 20 C 4.738088 2.801253 2.401587 1.387453 0.000000 21 C 4.544019 2.429209 2.778220 2.410429 1.392011 22 C 3.586320 1.396824 2.398403 2.776258 2.403530 23 H 3.946490 2.146334 3.383141 3.861246 3.385479 24 H 5.423528 3.405894 3.861124 3.394362 2.155055 25 O 6.035440 4.237618 3.699755 2.419591 1.436930 26 C 6.966336 5.096232 4.874081 3.736846 2.472505 27 H 7.884130 6.088924 5.723949 4.474246 3.356834 28 H 6.717768 5.102319 5.056765 4.059245 2.758350 29 H 7.248917 5.101721 5.053463 4.059254 2.758309 30 H 4.716301 3.410790 2.150516 1.084836 2.147080 31 H 2.923202 2.144279 1.082590 2.145958 3.383101 32 H 3.026475 2.125797 3.394538 4.544157 4.774420 33 O 3.092698 2.458962 2.935375 4.275332 5.040364 34 H 3.911077 2.619345 3.122711 4.318437 4.964324 21 22 23 24 25 21 C 0.000000 22 C 1.390335 0.000000 23 H 2.144066 1.085028 0.000000 24 H 1.082934 2.146535 2.465128 0.000000 25 O 2.472450 3.734243 4.612490 2.716391 0.000000 26 C 2.837225 4.227554 4.853620 2.479045 1.463700 27 H 3.904557 5.293019 5.940764 3.556819 2.055401 28 H 2.797641 4.116715 4.611964 2.265372 2.104826 29 H 2.792616 4.113092 4.611420 2.254760 2.104795 30 H 3.393413 3.861092 4.946081 4.291220 2.623867 31 H 3.860651 3.378333 4.275753 4.943506 4.564165 32 H 3.985770 2.603435 2.360501 4.659940 6.192663 33 O 4.790484 3.642632 3.943245 5.715531 6.428000 34 H 4.671254 3.595620 3.865949 5.536039 6.307138 26 27 28 29 30 26 C 0.000000 27 H 1.087550 0.000000 28 H 1.090596 1.784709 0.000000 29 H 1.090587 1.784680 1.787116 0.000000 30 H 4.077976 4.592157 4.526629 4.527176 0.000000 31 H 5.836774 6.617087 6.059050 6.049699 2.476060 32 H 6.817237 7.873664 6.706618 6.628247 5.500410 33 O 7.398495 8.351298 7.518787 7.292296 4.941354 34 H 7.211790 8.158641 7.426799 6.977271 5.006224 31 32 33 34 31 H 0.000000 32 H 3.737968 0.000000 33 O 2.675499 2.071892 0.000000 34 H 3.022797 2.245217 0.967774 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729374 1.143827 -0.222712 2 6 0 -0.177670 0.410682 0.679238 3 6 0 -1.530220 0.203937 0.439008 4 6 0 -2.317555 -0.631582 1.310687 5 6 0 -3.643820 -0.882069 1.084601 6 6 0 -4.295603 -0.317899 -0.029211 7 6 0 -3.572085 0.518719 -0.896050 8 6 0 -2.245441 0.782481 -0.670267 9 1 0 -1.733795 1.468982 -1.333495 10 1 0 -4.069538 0.976171 -1.744963 11 7 0 -5.688677 -0.574620 -0.270570 12 8 0 -6.271983 -0.080239 -1.254774 13 8 0 -6.382663 -1.394813 0.617876 14 1 0 -4.195324 -1.521328 1.765322 15 1 0 -1.832824 -1.083974 2.169964 16 1 0 0.256205 -0.049279 1.559933 17 6 0 2.158744 0.652842 -0.111125 18 6 0 2.969245 1.028198 0.967027 19 6 0 4.261259 0.534519 1.100384 20 6 0 4.768672 -0.332342 0.143248 21 6 0 3.988644 -0.709089 -0.946391 22 6 0 2.694178 -0.215811 -1.064995 23 1 0 2.081417 -0.519415 -1.907394 24 1 0 4.381624 -1.381126 -1.699171 25 8 0 6.112556 -0.811066 0.315198 26 6 0 6.627068 -1.724430 -0.706301 27 1 0 7.643189 -1.975115 -0.410630 28 1 0 6.015706 -2.626721 -0.745137 29 1 0 6.631492 -1.233875 -1.680322 30 1 0 4.873817 0.829534 1.945729 31 1 0 2.577361 1.722100 1.699781 32 1 0 0.412775 1.022166 -1.266203 33 8 0 0.677578 2.609968 0.038213 34 1 0 1.205981 3.031517 -0.654373 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0485534 0.1029798 0.1005883 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1374.5801858361 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.55D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 8.74D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237266/Gau-2859778.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999992 -0.003866 0.000145 -0.000414 Ang= -0.45 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 21918627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 392. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2554 921. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1844. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1822 1549. Error on total polarization charges = 0.02454 SCF Done: E(RB3LYP) = -935.959427980 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0045 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000999629 -0.005092195 -0.016283023 2 6 0.011687826 -0.001644289 0.013953047 3 6 -0.013228074 -0.000352650 -0.008596081 4 6 0.005355661 0.000119962 0.008233827 5 6 -0.016509668 0.000768703 0.003449824 6 6 0.039595590 0.001402710 0.033599037 7 6 -0.001660134 -0.002051778 -0.016784615 8 6 0.009927706 0.000004815 0.002647460 9 1 0.000015342 0.001061607 0.000347869 10 1 -0.001440177 0.000152616 0.002325878 11 7 -0.044116008 0.004849698 0.038572031 12 8 0.001881363 0.000014044 0.002036112 13 8 0.007813826 -0.005835514 -0.069115477 14 1 0.002200960 -0.000154424 -0.002446607 15 1 0.000417744 -0.000144151 -0.000373228 16 1 -0.000312732 -0.000254666 -0.000169479 17 6 -0.001996705 0.002011554 -0.001455455 18 6 0.002219327 0.002754580 0.000236061 19 6 -0.004098783 -0.005214066 0.000324747 20 6 -0.024825372 0.026687979 -0.014828998 21 6 -0.000819857 0.002262944 -0.000748246 22 6 0.001744678 -0.004742898 0.002852394 23 1 -0.000459293 0.000544385 -0.000825508 24 1 0.001275338 -0.001968126 0.000907601 25 8 0.025821125 -0.004912389 0.007184578 26 6 0.002533090 -0.017852908 0.006986814 27 1 -0.000235241 -0.002392637 0.000817900 28 1 -0.000470164 0.001298116 -0.000120155 29 1 -0.000368626 0.001040882 -0.000903327 30 1 0.000314129 0.001246815 -0.000633237 31 1 -0.001543935 -0.000019894 0.000290718 32 1 -0.001199144 0.000335599 0.001985206 33 8 0.000016200 0.006434412 0.005892602 34 1 -0.000535622 -0.000358837 0.000639730 ------------------------------------------------------------------- Cartesian Forces: Max 0.069115477 RMS 0.012360428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069801013 RMS 0.007606941 Search for a local minimum. Step number 2 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.90D-02 DEPred=-3.47D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0727D-01 Trust test= 1.12D+00 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00350 0.00369 0.00369 Eigenvalues --- 0.00594 0.01246 0.01478 0.01486 0.01561 Eigenvalues --- 0.01692 0.01842 0.01850 0.01932 0.01999 Eigenvalues --- 0.02012 0.02105 0.02121 0.02128 0.02137 Eigenvalues --- 0.02158 0.02175 0.02178 0.02192 0.02193 Eigenvalues --- 0.02206 0.02222 0.05677 0.06397 0.08259 Eigenvalues --- 0.09902 0.10297 0.15610 0.15979 0.15993 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16284 Eigenvalues --- 0.18029 0.19314 0.20217 0.21998 0.22004 Eigenvalues --- 0.22053 0.22944 0.23053 0.23999 0.24357 Eigenvalues --- 0.24989 0.24997 0.25000 0.25000 0.25000 Eigenvalues --- 0.25375 0.28312 0.31051 0.31382 0.32245 Eigenvalues --- 0.32410 0.33672 0.34761 0.34813 0.34813 Eigenvalues --- 0.35060 0.35072 0.35153 0.35297 0.35329 Eigenvalues --- 0.35350 0.35373 0.35475 0.35526 0.35663 Eigenvalues --- 0.36502 0.38548 0.39215 0.42201 0.42551 Eigenvalues --- 0.43794 0.44200 0.44845 0.45879 0.46406 Eigenvalues --- 0.46738 0.46906 0.47287 0.49283 0.53540 Eigenvalues --- 0.83457 RFO step: Lambda=-1.17308497D-02 EMin= 2.30002652D-03 Quartic linear search produced a step of 0.86168. Iteration 1 RMS(Cart)= 0.05811752 RMS(Int)= 0.00616241 Iteration 2 RMS(Cart)= 0.00629966 RMS(Int)= 0.00007488 Iteration 3 RMS(Cart)= 0.00001914 RMS(Int)= 0.00007366 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78614 0.00770 0.01733 0.01026 0.02759 2.81373 R2 2.86380 0.00104 0.00403 -0.00077 0.00326 2.86707 R3 2.07346 -0.00149 -0.00461 -0.00039 -0.00500 2.06846 R4 2.81584 -0.00807 -0.01846 -0.01416 -0.03261 2.78323 R5 2.62519 -0.01149 -0.02691 -0.00610 -0.03301 2.59218 R6 2.04879 0.00018 -0.00053 0.00177 0.00124 2.05003 R7 2.72397 0.00519 0.01063 0.00603 0.01664 2.74061 R8 2.72327 0.00528 0.01051 0.00661 0.01710 2.74037 R9 2.58612 -0.00721 -0.01918 0.00136 -0.01782 2.56830 R10 2.05101 -0.00055 -0.00232 0.00095 -0.00137 2.04964 R11 2.66155 0.00826 0.00892 0.02037 0.02932 2.69087 R12 2.04945 -0.00266 -0.00527 -0.00509 -0.01037 2.03909 R13 2.65560 0.00902 0.00956 0.02207 0.03165 2.68725 R14 2.71544 -0.04458 -0.13524 -0.03287 -0.16810 2.54733 R15 2.59143 -0.00763 -0.02086 0.00207 -0.01879 2.57264 R16 2.05048 -0.00228 -0.00455 -0.00430 -0.00885 2.04163 R17 2.04661 -0.00049 -0.00175 0.00034 -0.00141 2.04521 R18 2.35520 0.00091 -0.01902 0.02694 0.00792 2.36312 R19 2.63457 -0.06980 -0.13978 -0.13530 -0.27508 2.35949 R20 2.64576 -0.00117 -0.00146 -0.00314 -0.00463 2.64113 R21 2.63961 -0.00225 -0.00319 -0.00459 -0.00779 2.63182 R22 2.62584 -0.00110 -0.00378 0.00114 -0.00264 2.62319 R23 2.04580 0.00018 -0.00047 0.00167 0.00120 2.04700 R24 2.62191 0.00200 -0.00821 0.02026 0.01207 2.63398 R25 2.05004 -0.00087 -0.00138 -0.00221 -0.00359 2.04646 R26 2.63052 0.00047 -0.00537 0.01044 0.00509 2.63561 R27 2.71541 -0.03734 -0.10270 -0.03617 -0.13886 2.57654 R28 2.62735 0.00226 0.00047 0.00812 0.00860 2.63595 R29 2.04645 -0.00208 -0.00392 -0.00423 -0.00815 2.03830 R30 2.05041 -0.00015 -0.00069 0.00038 -0.00032 2.05009 R31 2.76599 -0.01899 -0.05911 -0.00702 -0.06613 2.69986 R32 2.05517 -0.00066 -0.00399 0.00303 -0.00096 2.05421 R33 2.06093 0.00054 0.00097 0.00119 0.00216 2.06309 R34 2.06091 0.00052 0.00096 0.00112 0.00208 2.06299 R35 1.82883 -0.00072 -0.00239 0.00096 -0.00143 1.82740 A1 1.95424 0.00211 0.00915 -0.00287 0.00637 1.96061 A2 1.92745 0.00004 0.00031 -0.00556 -0.00522 1.92223 A3 1.93988 -0.00538 -0.02369 -0.00274 -0.02642 1.91346 A4 1.88205 -0.00107 -0.00122 -0.00499 -0.00635 1.87571 A5 1.91630 0.00254 0.00903 0.00552 0.01457 1.93087 A6 1.83962 0.00186 0.00701 0.01140 0.01825 1.85787 A7 2.17390 0.00159 0.00182 0.00928 0.01108 2.18498 A8 2.05071 -0.00103 0.00225 -0.01397 -0.01173 2.03898 A9 2.05666 -0.00052 -0.00376 0.00483 0.00105 2.05771 A10 2.11004 -0.00124 -0.00603 0.00360 -0.00241 2.10764 A11 2.16106 -0.00041 -0.00754 0.01221 0.00468 2.16574 A12 2.01208 0.00165 0.01357 -0.01579 -0.00227 2.00981 A13 2.13594 0.00028 -0.00414 0.00847 0.00431 2.14025 A14 2.06737 -0.00031 0.00655 -0.01600 -0.00944 2.05793 A15 2.07982 0.00003 -0.00241 0.00754 0.00514 2.08496 A16 2.10112 -0.00169 -0.01733 0.02073 0.00342 2.10454 A17 2.09095 0.00283 0.01312 0.00120 0.01431 2.10527 A18 2.09111 -0.00114 0.00421 -0.02193 -0.01774 2.07337 A19 2.08062 0.00118 0.02884 -0.04185 -0.01297 2.06765 A20 2.10588 0.00062 -0.01021 0.02181 0.01157 2.11745 A21 2.09658 -0.00180 -0.01861 0.02003 0.00139 2.09797 A22 2.10718 -0.00151 -0.01814 0.02396 0.00584 2.11302 A23 2.09156 -0.00080 0.00703 -0.02417 -0.01715 2.07441 A24 2.08431 0.00231 0.01114 0.00017 0.01130 2.09561 A25 2.12899 0.00009 -0.00275 0.00448 0.00171 2.13070 A26 2.08448 -0.00001 0.00683 -0.01391 -0.00707 2.07741 A27 2.06932 -0.00007 -0.00402 0.00939 0.00537 2.07469 A28 2.11239 0.00427 0.01551 0.00205 0.01717 2.12956 A29 2.07219 -0.00239 -0.01913 0.01799 -0.00153 2.07066 A30 2.09860 -0.00189 0.00362 -0.01988 -0.01665 2.08195 A31 2.11280 0.00088 0.00218 0.00345 0.00566 2.11846 A32 2.10917 -0.00111 -0.00444 0.00139 -0.00303 2.10614 A33 2.06086 0.00023 0.00226 -0.00484 -0.00263 2.05823 A34 2.11405 0.00059 0.00333 -0.00376 -0.00047 2.11358 A35 2.07546 0.00120 0.00712 -0.00150 0.00564 2.08109 A36 2.09364 -0.00178 -0.01046 0.00529 -0.00515 2.08849 A37 2.08957 -0.00030 -0.01235 0.02153 0.00920 2.09877 A38 2.09809 0.00129 0.00841 -0.00344 0.00497 2.10306 A39 2.09551 -0.00099 0.00394 -0.01809 -0.01416 2.08135 A40 2.09921 0.00010 0.01794 -0.03012 -0.01213 2.08708 A41 2.05741 -0.01113 -0.03921 -0.00828 -0.04751 2.00990 A42 2.12654 0.01103 0.02127 0.03841 0.05965 2.18619 A43 2.08573 -0.00165 -0.01048 0.00844 -0.00201 2.08372 A44 2.10452 0.00227 0.00868 0.00379 0.01245 2.11698 A45 2.09294 -0.00062 0.00181 -0.01224 -0.01044 2.08249 A46 2.11680 0.00104 -0.00064 0.00875 0.00809 2.12489 A47 2.08026 0.00047 0.00520 -0.00452 0.00069 2.08095 A48 2.08605 -0.00151 -0.00452 -0.00424 -0.00876 2.07729 A49 2.04107 0.00019 -0.04595 0.08496 0.03901 2.08009 A50 1.85723 -0.00491 -0.04602 0.04836 0.00223 1.85945 A51 1.92204 0.00230 0.00983 0.00358 0.01321 1.93526 A52 1.92201 0.00235 0.00980 0.00407 0.01366 1.93567 A53 1.92062 0.00015 0.00861 -0.01798 -0.00949 1.91113 A54 1.92059 0.00011 0.00858 -0.01832 -0.00986 1.91072 A55 1.92049 -0.00010 0.00850 -0.01786 -0.00964 1.91086 A56 1.85907 0.00050 -0.00449 0.01536 0.01088 1.86994 D1 -2.64258 0.00013 -0.00182 0.00111 -0.00072 -2.64330 D2 0.43083 0.00081 0.00329 0.00368 0.00695 0.43779 D3 -0.54504 0.00021 0.00288 -0.01092 -0.00811 -0.55315 D4 2.52837 0.00089 0.00799 -0.00835 -0.00044 2.52794 D5 1.49031 -0.00076 -0.00291 -0.00197 -0.00478 1.48553 D6 -1.71946 -0.00008 0.00221 0.00060 0.00289 -1.71657 D7 -1.34919 0.00170 0.00980 -0.00041 0.00939 -1.33980 D8 1.76355 0.00170 0.00981 -0.00063 0.00917 1.77273 D9 2.81017 0.00105 0.00454 0.01168 0.01620 2.82637 D10 -0.36027 0.00105 0.00455 0.01146 0.01598 -0.34429 D11 0.81436 -0.00188 -0.00767 -0.00194 -0.00958 0.80478 D12 -2.35608 -0.00188 -0.00766 -0.00216 -0.00980 -2.36588 D13 -3.02160 0.00054 0.00158 -0.01015 -0.00854 -3.03014 D14 1.08969 -0.00021 -0.00010 -0.00850 -0.00839 1.08130 D15 -0.93312 -0.00118 -0.00660 -0.01142 -0.01824 -0.95136 D16 3.03839 0.00125 0.00872 0.01028 0.01901 3.05740 D17 -0.09881 0.00118 0.00879 0.00542 0.01423 -0.08459 D18 -0.03481 0.00058 0.00336 0.00837 0.01172 -0.02309 D19 3.11117 0.00051 0.00343 0.00351 0.00693 3.11810 D20 -3.11330 -0.00013 -0.00049 -0.00450 -0.00496 -3.11826 D21 0.01683 -0.00008 -0.00023 -0.00336 -0.00358 0.01325 D22 0.02426 -0.00007 -0.00059 0.00003 -0.00056 0.02370 D23 -3.12879 -0.00002 -0.00034 0.00117 0.00082 -3.12797 D24 3.10445 0.00028 0.00176 0.00420 0.00598 3.11042 D25 -0.06796 0.00051 0.00379 0.00275 0.00657 -0.06139 D26 -0.03298 0.00021 0.00187 -0.00046 0.00143 -0.03155 D27 3.07780 0.00045 0.00390 -0.00190 0.00202 3.07982 D28 -0.00173 -0.00008 -0.00059 -0.00041 -0.00101 -0.00275 D29 3.13639 -0.00008 -0.00061 0.00031 -0.00030 3.13609 D30 -3.13179 -0.00013 -0.00090 -0.00141 -0.00232 -3.13411 D31 0.00633 -0.00013 -0.00092 -0.00069 -0.00161 0.00472 D32 -0.01388 0.00007 0.00032 0.00145 0.00177 -0.01211 D33 -3.13918 -0.00003 -0.00055 0.00259 0.00204 -3.13715 D34 3.13118 0.00005 0.00033 0.00069 0.00102 3.13220 D35 0.00588 -0.00004 -0.00054 0.00183 0.00128 0.00716 D36 0.00519 0.00009 0.00109 -0.00203 -0.00094 0.00425 D37 -3.11825 -0.00013 -0.00095 0.00040 -0.00053 -3.11879 D38 3.13058 0.00021 0.00204 -0.00314 -0.00110 3.12948 D39 0.00714 -0.00001 -0.00000 -0.00071 -0.00070 0.00644 D40 -3.14016 -0.00003 0.00123 -0.02100 -0.01977 3.12325 D41 -0.00176 0.00007 -0.00152 0.03383 0.03229 0.03053 D42 0.01787 -0.00015 -0.00011 -0.01928 -0.01937 -0.00150 D43 -3.12692 -0.00005 -0.00286 0.03555 0.03269 -3.09423 D44 0.01925 -0.00028 -0.00241 0.00164 -0.00074 0.01850 D45 -3.09179 -0.00051 -0.00462 0.00347 -0.00112 -3.09291 D46 -3.14042 -0.00009 -0.00043 -0.00103 -0.00144 3.14132 D47 0.03173 -0.00032 -0.00264 0.00080 -0.00182 0.02990 D48 3.09407 0.00036 0.00298 -0.00008 0.00292 3.09699 D49 -0.05693 0.00027 0.00184 0.00257 0.00440 -0.05253 D50 -0.01945 0.00039 0.00308 0.00004 0.00314 -0.01631 D51 3.11274 0.00029 0.00194 0.00269 0.00463 3.11736 D52 -3.10158 -0.00019 -0.00152 0.00071 -0.00080 -3.10238 D53 0.02674 0.00013 0.00111 -0.00017 0.00095 0.02769 D54 0.01200 -0.00018 -0.00151 0.00062 -0.00088 0.01113 D55 3.14032 0.00014 0.00112 -0.00025 0.00087 3.14120 D56 0.01435 -0.00036 -0.00289 -0.00015 -0.00305 0.01130 D57 -3.13362 -0.00023 -0.00202 0.00073 -0.00131 -3.13494 D58 -3.11774 -0.00028 -0.00182 -0.00278 -0.00460 -3.12234 D59 0.01747 -0.00015 -0.00095 -0.00191 -0.00286 0.01461 D60 -0.00134 0.00011 0.00089 -0.00015 0.00074 -0.00060 D61 3.13385 0.00018 0.00097 0.00199 0.00289 3.13674 D62 -3.13656 -0.00003 0.00001 -0.00108 -0.00104 -3.13760 D63 -0.00136 0.00005 0.00009 0.00106 0.00110 -0.00027 D64 -0.00597 0.00011 0.00079 0.00065 0.00144 -0.00453 D65 3.13574 -0.00010 -0.00092 0.00143 0.00051 3.13625 D66 -3.14091 0.00012 0.00093 -0.00138 -0.00051 -3.14141 D67 0.00080 -0.00009 -0.00078 -0.00060 -0.00143 -0.00063 D68 3.14150 -0.00000 -0.00008 0.00112 0.00104 -3.14065 D69 -0.00660 0.00003 -0.00002 0.00302 0.00301 -0.00359 D70 0.00047 -0.00007 -0.00048 -0.00085 -0.00134 -0.00087 D71 -3.12781 -0.00041 -0.00321 0.00003 -0.00316 -3.13096 D72 -3.14124 0.00013 0.00123 -0.00162 -0.00044 3.14151 D73 0.01367 -0.00020 -0.00150 -0.00074 -0.00225 0.01142 D74 3.14155 0.00003 -0.00003 0.00438 0.00434 -3.13729 D75 -1.06052 -0.00142 -0.01148 0.01311 0.00151 -1.05901 D76 1.06050 0.00150 0.01146 -0.00421 0.00738 1.06788 Item Value Threshold Converged? Maximum Force 0.069801 0.000450 NO RMS Force 0.007607 0.000300 NO Maximum Displacement 0.301950 0.001800 NO RMS Displacement 0.059653 0.001200 NO Predicted change in Energy=-2.382211D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014479 0.046507 0.010828 2 6 0 0.035393 0.040409 1.499632 3 6 0 1.167374 0.027443 2.274273 4 6 0 1.079051 0.127277 3.718403 5 6 0 2.176297 0.144859 4.520188 6 6 0 3.483314 0.060828 3.961376 7 6 0 3.610772 -0.056636 2.549948 8 6 0 2.512998 -0.083678 1.745261 9 1 0 2.648982 -0.219965 0.680247 10 1 0 4.598639 -0.142335 2.120985 11 7 0 4.581577 0.071834 4.742896 12 8 0 5.734491 -0.020646 4.267487 13 8 0 4.434106 0.124469 5.981627 14 1 0 2.073152 0.225274 5.591270 15 1 0 0.092339 0.199376 4.162938 16 1 0 -0.923405 0.105325 2.002971 17 6 0 -1.220310 0.730242 -0.545641 18 6 0 -2.463745 0.092157 -0.554649 19 6 0 -3.599881 0.742192 -1.016782 20 6 0 -3.515619 2.048412 -1.495830 21 6 0 -2.282147 2.699270 -1.507457 22 6 0 -1.152080 2.032902 -1.033526 23 1 0 -0.197483 2.548327 -1.036047 24 1 0 -2.184425 3.708056 -1.876549 25 8 0 -4.692316 2.584044 -1.928810 26 6 0 -4.704333 3.918614 -2.438690 27 1 0 -5.732896 4.134541 -2.716346 28 1 0 -4.375514 4.628935 -1.677629 29 1 0 -4.063945 4.005248 -3.318566 30 1 0 -4.559627 0.240565 -1.013647 31 1 0 -2.536905 -0.929150 -0.201157 32 1 0 0.888209 0.580351 -0.376106 33 8 0 0.113575 -1.334583 -0.491138 34 1 0 0.199481 -1.282761 -1.452938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488963 0.000000 3 C 2.540219 1.371720 0.000000 4 C 3.858231 2.453510 1.450268 0.000000 5 C 5.001745 3.703800 2.464923 1.359087 0.000000 6 C 5.257361 4.236597 2.865486 2.417422 1.423947 7 C 4.403532 3.727722 2.460337 2.794408 2.445437 8 C 3.044307 2.492841 1.450140 2.448263 2.804606 9 H 2.731252 2.751369 2.190273 3.437390 3.886088 10 H 5.050044 4.608979 3.438881 3.874523 3.421461 11 N 6.576587 5.584580 4.213414 3.649705 2.416672 12 O 7.130371 6.335966 4.983350 4.690042 3.570994 13 O 7.428972 6.280448 4.942209 4.047047 2.689595 14 H 5.950750 4.574728 3.444131 2.122609 1.079037 15 H 4.155652 2.668654 2.179980 1.084625 2.115060 16 H 2.202662 1.084832 2.109746 2.636858 3.993256 17 C 1.517186 2.497158 3.761233 4.881874 6.127172 18 C 2.542330 3.235497 4.603478 5.550821 6.876535 19 C 3.821460 4.476612 5.836834 6.685245 8.023657 20 C 4.328884 5.061083 6.342588 7.210408 8.497876 21 C 3.823197 4.634989 5.774022 6.724761 7.920558 22 C 2.529288 3.434677 4.510351 5.584817 6.744370 23 H 2.720289 3.574010 4.379030 5.485965 6.502556 24 H 4.669508 5.456906 6.481573 7.401064 8.522354 25 O 5.688164 6.369892 7.651018 8.440106 9.732268 26 C 6.577275 7.281200 8.475269 9.259135 10.488579 27 H 7.561866 8.234655 9.454536 10.191505 11.438545 28 H 6.566702 7.113766 8.216743 8.895751 10.072046 29 H 6.587111 7.465893 8.629570 9.539812 10.737285 30 H 4.691445 5.241264 6.607146 7.362053 8.718094 31 H 2.739782 3.232560 4.556808 5.436370 6.757134 32 H 1.094583 2.130076 2.721792 4.123918 5.081586 33 O 1.472821 2.420719 3.257776 4.559541 5.617558 34 H 1.985898 3.239656 4.067623 5.431815 6.451677 6 7 8 9 10 6 C 0.000000 7 C 1.422031 0.000000 8 C 2.423543 1.361381 0.000000 9 H 3.397170 2.108910 1.082276 0.000000 10 H 2.161542 1.080387 2.120025 2.425472 0.000000 11 N 1.347990 2.401664 3.645411 4.508347 2.630699 12 O 2.273355 2.731560 4.091896 4.735862 2.431551 13 O 2.233712 3.533709 4.656262 5.604457 3.873346 14 H 2.161516 3.419559 3.883387 4.964672 4.307678 15 H 3.399784 3.879000 3.432910 4.340669 4.959140 16 H 4.822500 4.569921 3.451233 3.823267 5.528855 17 C 6.548694 5.791476 4.455142 4.168586 6.460066 18 C 7.467461 6.823519 5.485296 5.269000 7.555876 19 C 8.684352 8.084133 6.758567 6.546292 8.822907 20 C 9.094870 8.460792 7.169011 6.919766 9.149968 21 C 8.373174 7.667075 6.427939 6.133842 8.281638 22 C 7.094011 6.316028 5.063039 4.739251 6.910381 23 H 6.686565 5.843628 4.691464 4.325675 6.341080 24 H 8.916664 8.206771 7.039925 6.732635 8.764459 25 O 10.387580 9.796618 8.516577 8.280356 10.495514 26 C 11.085167 10.479986 9.252766 8.995935 11.127769 27 H 12.088243 11.515378 10.280762 10.037651 12.183269 28 H 10.697063 10.178789 9.020893 8.855223 10.850342 29 H 11.203442 10.480441 9.252991 8.882923 11.037732 30 H 9.458967 8.918686 7.598601 7.419260 9.687434 31 H 7.385781 6.791449 5.477671 5.307847 7.545025 32 H 5.081163 4.047208 2.753375 2.203794 4.530456 33 O 5.755623 4.807467 3.510481 3.007125 5.325452 34 H 6.473298 5.400313 4.125365 3.417611 5.781530 11 12 13 14 15 11 N 0.000000 12 O 1.250511 0.000000 13 O 1.248588 2.156463 0.000000 14 H 2.652447 3.901061 2.395129 0.000000 15 H 4.528341 5.647408 4.707885 2.442217 0.000000 16 H 6.149239 7.033597 6.673305 4.676498 2.388732 17 C 7.878072 8.491130 8.657055 6.983091 4.916867 18 C 8.814815 9.511929 9.502857 7.640254 5.366628 19 C 10.027937 10.753415 10.672594 8.724498 6.384093 20 C 10.411203 11.093303 11.082060 9.207887 6.961175 21 C 9.647852 10.247654 10.383835 8.687992 6.636342 22 C 8.371837 8.929874 9.168422 7.586669 5.649215 23 H 7.897380 8.361544 8.750683 7.380629 5.712356 24 H 10.139919 10.694000 10.881084 9.274969 7.346421 25 O 11.697348 12.405515 12.325425 10.386864 8.104872 26 C 12.353179 13.017667 12.992627 11.138013 8.967848 27 H 13.361670 14.054909 13.967940 12.051275 9.835824 28 H 11.925595 12.616467 12.512547 10.668384 8.584576 29 H 12.458089 13.029405 13.182220 11.460251 9.366551 30 H 10.804068 11.572705 11.394498 9.360498 6.959851 31 H 8.724586 9.445113 9.377202 7.492498 5.218411 32 H 6.332751 6.738739 7.293969 6.094239 4.624011 33 O 7.023971 7.481019 7.917860 6.577901 4.900398 34 H 7.708829 8.059314 8.670934 7.443499 5.809154 16 17 18 19 20 16 H 0.000000 17 C 2.640852 0.000000 18 C 2.985673 1.397628 0.000000 19 C 4.085099 2.425794 1.388135 0.000000 20 C 4.768309 2.812273 2.412301 1.393842 0.000000 21 C 4.571415 2.435090 2.781701 2.409842 1.394706 22 C 3.603909 1.392699 2.390874 2.767298 2.408378 23 H 3.966214 2.142920 3.376456 3.852117 3.386938 24 H 5.442473 3.401207 3.860073 3.396919 2.161352 25 O 5.983948 4.171878 3.614463 2.327579 1.363447 26 C 6.968856 5.088003 4.817844 3.651204 2.408253 27 H 7.850970 6.055134 5.630377 4.352734 3.279925 28 H 6.776941 5.141646 5.049585 4.018096 2.726091 29 H 7.306925 5.147916 5.050956 4.020087 2.729878 30 H 4.726562 3.407324 2.150681 1.082937 2.142607 31 H 2.920907 2.146083 1.083225 2.142090 3.391156 32 H 3.027806 2.120628 3.392021 4.536475 4.775216 33 O 3.060922 2.458805 2.946557 4.287080 5.062126 34 H 3.889855 2.625105 3.128913 4.327334 4.990043 21 22 23 24 25 21 C 0.000000 22 C 1.394887 0.000000 23 H 2.142624 1.084861 0.000000 24 H 1.078622 2.140693 2.449358 0.000000 25 O 2.449434 3.693042 4.582775 2.748754 0.000000 26 C 2.867225 4.260153 4.914956 2.590420 1.428706 27 H 3.927987 5.313440 5.998356 3.671347 2.026588 28 H 2.852149 4.188650 4.711317 2.385049 2.084475 29 H 2.856659 4.194105 4.720386 2.387537 2.084729 30 H 3.387624 3.850227 4.935035 4.290650 2.519329 31 H 3.864810 3.374067 4.273497 4.943163 4.469129 32 H 3.977554 2.589379 2.342472 4.634107 6.129269 33 O 4.800454 3.638135 3.933277 5.712125 6.365463 34 H 4.692337 3.605031 3.874095 5.547135 6.253664 26 27 28 29 30 26 C 0.000000 27 H 1.087041 0.000000 28 H 1.091738 1.779281 0.000000 29 H 1.091689 1.778984 1.782901 0.000000 30 H 3.947117 4.408944 4.442135 4.441980 0.000000 31 H 5.762388 6.494728 6.037613 6.033107 2.473819 32 H 6.831895 7.870706 6.766963 6.701628 5.495529 33 O 7.389268 8.309277 7.557992 7.345735 4.959126 34 H 7.216191 8.132433 7.478585 7.044176 5.016235 31 32 33 34 31 H 0.000000 32 H 3.747080 0.000000 33 O 2.696944 2.068880 0.000000 34 H 3.029820 2.259447 0.967019 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716888 1.140046 -0.199517 2 6 0 -0.206439 0.363428 0.673033 3 6 0 -1.542086 0.164758 0.431801 4 6 0 -2.331257 -0.695557 1.292233 5 6 0 -3.650116 -0.940047 1.073253 6 6 0 -4.323448 -0.345437 -0.031595 7 6 0 -3.587926 0.519167 -0.888121 8 6 0 -2.269029 0.772958 -0.665721 9 1 0 -1.755049 1.471969 -1.312660 10 1 0 -4.097820 0.990508 -1.715817 11 7 0 -5.632229 -0.573592 -0.259879 12 8 0 -6.240966 -0.043073 -1.214743 13 8 0 -6.262024 -1.296736 0.539742 14 1 0 -4.205356 -1.590043 1.731687 15 1 0 -1.834781 -1.163606 2.135354 16 1 0 0.231395 -0.124759 1.537229 17 6 0 2.149023 0.648045 -0.105809 18 6 0 2.956938 0.964323 0.989911 19 6 0 4.249011 0.467926 1.095057 20 6 0 4.770549 -0.350170 0.094300 21 6 0 3.985648 -0.667932 -1.013925 22 6 0 2.687335 -0.165252 -1.099981 23 1 0 2.078589 -0.424328 -1.959768 24 1 0 4.363056 -1.294459 -1.806676 25 8 0 6.049982 -0.774000 0.300230 26 6 0 6.669924 -1.616336 -0.673085 27 1 0 7.670132 -1.830321 -0.305047 28 1 0 6.116513 -2.550310 -0.788499 29 1 0 6.737636 -1.111505 -1.638666 30 1 0 4.864409 0.714304 1.951408 31 1 0 2.567516 1.613808 1.764441 32 1 0 0.407762 1.054216 -1.246028 33 8 0 0.635994 2.570133 0.143277 34 1 0 1.167620 3.049543 -0.506850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0894460 0.1038452 0.1016936 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1386.6136851788 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.53D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.09D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237266/Gau-2859778.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999869 -0.016160 0.000236 -0.001269 Ang= -1.86 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 21354672. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2384. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 655 215. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1617 185. Error on total polarization charges = 0.02446 SCF Done: E(RB3LYP) = -935.974464535 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0037 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171952 -0.003409202 -0.005844355 2 6 0.000308724 0.000818017 0.002352317 3 6 -0.001275437 -0.000560186 -0.001335523 4 6 0.001003559 -0.000203883 0.001709804 5 6 -0.003981720 0.000179979 -0.001762238 6 6 -0.011724106 0.001104774 -0.018807759 7 6 -0.003927062 -0.000130523 -0.003955691 8 6 0.001720244 0.000040459 0.000273559 9 1 0.000106338 0.000829242 -0.000398433 10 1 0.000792089 -0.000118312 0.000381568 11 7 -0.003601370 -0.006266578 0.004351523 12 8 0.022845064 0.000436991 -0.015551427 13 8 -0.001607878 0.004394161 0.033582764 14 1 -0.000183283 0.000122201 0.001031530 15 1 -0.000157119 -0.000083825 0.000192932 16 1 -0.000400625 -0.000290822 -0.000236528 17 6 0.001106263 0.001159917 -0.000040758 18 6 -0.001910533 0.000663167 0.000039647 19 6 0.003600425 -0.006024911 0.002385229 20 6 -0.000333422 0.001854335 -0.000670882 21 6 -0.000318310 -0.000484785 0.000299354 22 6 -0.000040500 -0.001159081 0.000962412 23 1 -0.000152587 0.000487790 -0.000668707 24 1 -0.000256041 0.001704305 -0.000802527 25 8 -0.003912707 0.002530027 -0.001753315 26 6 0.003248863 -0.001152633 0.001156799 27 1 -0.000362073 -0.001133218 0.000376239 28 1 0.000077569 0.000881232 0.000413013 29 1 0.000393042 0.000360333 -0.000828849 30 1 -0.000543263 0.000365886 -0.000483194 31 1 -0.000810665 0.000082072 0.000304786 32 1 0.000631316 0.000631520 0.001109881 33 8 0.000027366 0.002543772 0.002435046 34 1 -0.000534115 -0.000172220 -0.000218218 ------------------------------------------------------------------- Cartesian Forces: Max 0.033582764 RMS 0.005167386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033693151 RMS 0.004244199 Search for a local minimum. Step number 3 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.50D-02 DEPred=-2.38D-02 R= 6.31D-01 TightC=F SS= 1.41D+00 RLast= 3.91D-01 DXNew= 8.4853D-01 1.1720D+00 Trust test= 6.31D-01 RLast= 3.91D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00247 0.00350 0.00369 0.00369 Eigenvalues --- 0.00594 0.01246 0.01476 0.01478 0.01562 Eigenvalues --- 0.01692 0.01841 0.01844 0.01934 0.02001 Eigenvalues --- 0.02012 0.02105 0.02120 0.02129 0.02136 Eigenvalues --- 0.02157 0.02175 0.02178 0.02192 0.02193 Eigenvalues --- 0.02207 0.02224 0.05705 0.06419 0.08234 Eigenvalues --- 0.09752 0.10231 0.15870 0.15984 0.15993 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16319 Eigenvalues --- 0.18760 0.20090 0.21977 0.22000 0.22004 Eigenvalues --- 0.22899 0.23028 0.23716 0.23999 0.24515 Eigenvalues --- 0.24989 0.24996 0.25000 0.25000 0.25250 Eigenvalues --- 0.26719 0.29695 0.31054 0.32174 0.32390 Eigenvalues --- 0.33671 0.34741 0.34798 0.34813 0.35058 Eigenvalues --- 0.35071 0.35146 0.35293 0.35328 0.35347 Eigenvalues --- 0.35363 0.35475 0.35526 0.35662 0.36279 Eigenvalues --- 0.38557 0.39072 0.39236 0.42195 0.42612 Eigenvalues --- 0.43969 0.44529 0.44991 0.45910 0.46426 Eigenvalues --- 0.46760 0.47159 0.47532 0.49321 0.53541 Eigenvalues --- 0.86682 RFO step: Lambda=-4.65954032D-03 EMin= 2.30040496D-03 Quartic linear search produced a step of -0.20570. Iteration 1 RMS(Cart)= 0.06902996 RMS(Int)= 0.00913364 Iteration 2 RMS(Cart)= 0.01088726 RMS(Int)= 0.00432306 Iteration 3 RMS(Cart)= 0.00041235 RMS(Int)= 0.00430830 Iteration 4 RMS(Cart)= 0.00001153 RMS(Int)= 0.00430829 Iteration 5 RMS(Cart)= 0.00000038 RMS(Int)= 0.00430829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81373 0.00183 -0.00568 0.01306 0.00738 2.82112 R2 2.86707 -0.00002 -0.00067 0.00127 0.00060 2.86766 R3 2.06846 0.00042 0.00103 -0.00084 0.00019 2.06865 R4 2.78323 -0.00301 0.00671 -0.01839 -0.01168 2.77155 R5 2.59218 -0.00015 0.00679 -0.01099 -0.00420 2.58798 R6 2.05003 0.00023 -0.00026 0.00081 0.00056 2.05059 R7 2.74061 0.00122 -0.00342 0.00755 0.00413 2.74474 R8 2.74037 0.00094 -0.00352 0.00712 0.00360 2.74397 R9 2.56830 -0.00082 0.00367 -0.00723 -0.00357 2.56474 R10 2.04964 0.00022 0.00028 -0.00009 0.00019 2.04984 R11 2.69087 0.00330 -0.00603 0.01445 0.00843 2.69930 R12 2.03909 0.00105 0.00213 -0.00103 0.00110 2.04019 R13 2.68725 0.00325 -0.00651 0.01493 0.00842 2.69567 R14 2.54733 0.02733 0.03458 0.00873 0.04331 2.59064 R15 2.57264 -0.00074 0.00387 -0.00752 -0.00365 2.56899 R16 2.04163 0.00058 0.00182 -0.00159 0.00023 2.04187 R17 2.04521 0.00030 0.00029 0.00013 0.00042 2.04562 R18 2.36312 0.02694 -0.00163 0.02761 0.02598 2.38911 R19 2.35949 0.03369 0.05658 -0.01362 0.04296 2.40245 R20 2.64113 0.00171 0.00095 0.00152 0.00247 2.64360 R21 2.63182 -0.00023 0.00160 -0.00288 -0.00127 2.63055 R22 2.62319 -0.00180 0.00054 -0.00389 -0.00335 2.61984 R23 2.04700 0.00008 -0.00025 0.00047 0.00023 2.04723 R24 2.63398 0.00430 -0.00248 0.01011 0.00762 2.64160 R25 2.04646 0.00031 0.00074 -0.00044 0.00029 2.04675 R26 2.63561 -0.00049 -0.00105 0.00029 -0.00076 2.63486 R27 2.57654 0.00126 0.02856 -0.04599 -0.01743 2.55911 R28 2.63595 -0.00004 -0.00177 0.00220 0.00044 2.63639 R29 2.03830 0.00185 0.00168 0.00146 0.00314 2.04144 R30 2.05009 0.00010 0.00006 0.00008 0.00014 2.05023 R31 2.69986 -0.00140 0.01360 -0.02759 -0.01399 2.68587 R32 2.05421 0.00002 0.00020 -0.00054 -0.00034 2.05387 R33 2.06309 0.00089 -0.00044 0.00269 0.00224 2.06533 R34 2.06299 0.00093 -0.00043 0.00276 0.00233 2.06532 R35 1.82740 0.00016 0.00029 -0.00027 0.00002 1.82742 A1 1.96061 0.00017 -0.00131 -0.00021 -0.00155 1.95906 A2 1.92223 -0.00021 0.00107 -0.00635 -0.00524 1.91699 A3 1.91346 -0.00154 0.00544 -0.02228 -0.01685 1.89661 A4 1.87571 0.00009 0.00131 0.00359 0.00485 1.88055 A5 1.93087 0.00076 -0.00300 0.00794 0.00486 1.93574 A6 1.85787 0.00080 -0.00375 0.01890 0.01509 1.87297 A7 2.18498 -0.00017 -0.00228 0.00362 0.00114 2.18612 A8 2.03898 -0.00026 0.00241 -0.00449 -0.00227 2.03671 A9 2.05771 0.00046 -0.00022 0.00284 0.00242 2.06013 A10 2.10764 0.00018 0.00049 -0.00042 0.00008 2.10772 A11 2.16574 0.00009 -0.00096 0.00136 0.00040 2.16614 A12 2.00981 -0.00027 0.00047 -0.00094 -0.00049 2.00932 A13 2.14025 0.00050 -0.00089 0.00222 0.00133 2.14157 A14 2.05793 -0.00014 0.00194 -0.00256 -0.00062 2.05732 A15 2.08496 -0.00036 -0.00106 0.00037 -0.00069 2.08428 A16 2.10454 0.00083 -0.00070 0.00234 0.00163 2.10617 A17 2.10527 -0.00050 -0.00294 0.00492 0.00198 2.10725 A18 2.07337 -0.00033 0.00365 -0.00725 -0.00361 2.06977 A19 2.06765 -0.00243 0.00267 -0.00806 -0.00541 2.06224 A20 2.11745 0.00044 -0.00238 0.00372 0.00132 2.11877 A21 2.09797 0.00199 -0.00029 0.00451 0.00420 2.10217 A22 2.11302 0.00127 -0.00120 0.00457 0.00336 2.11638 A23 2.07441 -0.00131 0.00353 -0.01097 -0.00745 2.06696 A24 2.09561 0.00004 -0.00232 0.00650 0.00417 2.09978 A25 2.13070 0.00011 -0.00035 0.00018 -0.00019 2.13051 A26 2.07741 -0.00002 0.00145 -0.00127 0.00017 2.07758 A27 2.07469 -0.00008 -0.00111 0.00137 0.00025 2.07494 A28 2.12956 -0.01046 -0.00353 -0.01933 -0.05332 2.07624 A29 2.07066 0.00810 0.00032 0.02912 -0.00104 2.06962 A30 2.08195 0.00260 0.00342 0.00959 -0.02024 2.06171 A31 2.11846 0.00018 -0.00116 0.00279 0.00164 2.12010 A32 2.10614 -0.00028 0.00062 -0.00205 -0.00142 2.10473 A33 2.05823 0.00011 0.00054 -0.00072 -0.00019 2.05804 A34 2.11358 -0.00002 0.00010 0.00014 0.00021 2.11379 A35 2.08109 0.00077 -0.00116 0.00685 0.00570 2.08679 A36 2.08849 -0.00074 0.00106 -0.00700 -0.00593 2.08256 A37 2.09877 -0.00017 -0.00189 0.00152 -0.00040 2.09837 A38 2.10306 0.00082 -0.00102 0.00662 0.00561 2.10867 A39 2.08135 -0.00065 0.00291 -0.00812 -0.00520 2.07615 A40 2.08708 -0.00045 0.00249 -0.00286 -0.00037 2.08671 A41 2.00990 0.00460 0.00977 -0.00478 0.00500 2.01490 A42 2.18619 -0.00416 -0.01227 0.00764 -0.00463 2.18157 A43 2.08372 0.00012 0.00041 -0.00140 -0.00099 2.08273 A44 2.11698 -0.00052 -0.00256 0.00318 0.00061 2.11759 A45 2.08249 0.00039 0.00215 -0.00179 0.00035 2.08284 A46 2.12489 0.00041 -0.00166 0.00352 0.00183 2.12672 A47 2.08095 0.00054 -0.00014 0.00433 0.00417 2.08512 A48 2.07729 -0.00095 0.00180 -0.00773 -0.00595 2.07134 A49 2.08009 -0.00579 -0.00803 -0.01058 -0.01861 2.06148 A50 1.85945 -0.00226 -0.00046 -0.01889 -0.01934 1.84011 A51 1.93526 0.00089 -0.00272 0.01155 0.00880 1.94406 A52 1.93567 0.00078 -0.00281 0.01119 0.00835 1.94403 A53 1.91113 0.00027 0.00195 -0.00275 -0.00079 1.91034 A54 1.91072 0.00033 0.00203 -0.00261 -0.00057 1.91015 A55 1.91086 -0.00006 0.00198 0.00081 0.00274 1.91359 A56 1.86994 0.00029 -0.00224 0.00469 0.00245 1.87240 D1 -2.64330 -0.00010 0.00015 -0.00957 -0.00938 -2.65268 D2 0.43779 0.00049 -0.00143 0.02989 0.02847 0.46626 D3 -0.55315 -0.00002 0.00167 -0.00951 -0.00783 -0.56098 D4 2.52794 0.00058 0.00009 0.02995 0.03001 2.55795 D5 1.48553 -0.00008 0.00098 -0.00343 -0.00245 1.48309 D6 -1.71657 0.00052 -0.00059 0.03603 0.03540 -1.68117 D7 -1.33980 0.00066 -0.00193 0.04295 0.04103 -1.29877 D8 1.77273 0.00070 -0.00189 0.04407 0.04220 1.81493 D9 2.82637 0.00075 -0.00333 0.04858 0.04526 2.87163 D10 -0.34429 0.00079 -0.00329 0.04970 0.04643 -0.29786 D11 0.80478 -0.00067 0.00197 0.01975 0.02169 0.82647 D12 -2.36588 -0.00063 0.00202 0.02087 0.02286 -2.34302 D13 -3.03014 -0.00023 0.00176 -0.07392 -0.07213 -3.10226 D14 1.08130 0.00011 0.00173 -0.06351 -0.06177 1.01953 D15 -0.95136 -0.00085 0.00375 -0.08261 -0.07891 -1.03027 D16 3.05740 0.00108 -0.00391 0.06899 0.06510 3.12251 D17 -0.08459 0.00112 -0.00293 0.06413 0.06123 -0.02336 D18 -0.02309 0.00050 -0.00241 0.02938 0.02694 0.00385 D19 3.11810 0.00053 -0.00143 0.02452 0.02307 3.14117 D20 -3.11826 -0.00004 0.00102 -0.00974 -0.00873 -3.12699 D21 0.01325 0.00000 0.00074 -0.00606 -0.00533 0.00793 D22 0.02370 -0.00007 0.00012 -0.00530 -0.00519 0.01851 D23 -3.12797 -0.00003 -0.00017 -0.00162 -0.00179 -3.12976 D24 3.11042 0.00017 -0.00123 0.01583 0.01460 3.12502 D25 -0.06139 0.00042 -0.00135 0.02710 0.02576 -0.03564 D26 -0.03155 0.00020 -0.00029 0.01122 0.01092 -0.02063 D27 3.07982 0.00046 -0.00042 0.02249 0.02208 3.10190 D28 -0.00275 -0.00009 0.00021 -0.00415 -0.00395 -0.00669 D29 3.13609 -0.00005 0.00006 -0.00181 -0.00174 3.13435 D30 -3.13411 -0.00013 0.00048 -0.00787 -0.00740 -3.14151 D31 0.00472 -0.00009 0.00033 -0.00553 -0.00519 -0.00047 D32 -0.01211 0.00014 -0.00036 0.00823 0.00786 -0.00425 D33 -3.13715 -0.00013 -0.00042 -0.00347 -0.00386 -3.14101 D34 3.13220 0.00010 -0.00021 0.00591 0.00569 3.13789 D35 0.00716 -0.00017 -0.00026 -0.00579 -0.00603 0.00113 D36 0.00425 -0.00002 0.00019 -0.00241 -0.00221 0.00204 D37 -3.11879 -0.00018 0.00011 -0.00850 -0.00836 -3.12715 D38 3.12948 0.00024 0.00023 0.00915 0.00937 3.13885 D39 0.00644 0.00008 0.00014 0.00306 0.00322 0.00966 D40 3.12325 0.00282 0.00407 0.23903 0.23727 -2.92266 D41 0.03053 -0.00294 -0.00664 -0.22600 -0.22678 -0.19625 D42 -0.00150 0.00258 0.00398 0.22725 0.22537 0.22387 D43 -3.09423 -0.00318 -0.00672 -0.23778 -0.23868 2.95028 D44 0.01850 -0.00016 0.00015 -0.00759 -0.00744 0.01107 D45 -3.09291 -0.00042 0.00023 -0.01880 -0.01858 -3.11149 D46 3.14132 -0.00001 0.00030 -0.00161 -0.00129 3.14003 D47 0.02990 -0.00027 0.00038 -0.01283 -0.01243 0.01747 D48 3.09699 0.00035 -0.00060 0.01697 0.01639 3.11338 D49 -0.05253 0.00024 -0.00091 0.01467 0.01377 -0.03876 D50 -0.01631 0.00032 -0.00065 0.01590 0.01527 -0.00104 D51 3.11736 0.00021 -0.00095 0.01360 0.01265 3.13001 D52 -3.10238 -0.00016 0.00016 -0.00725 -0.00709 -3.10947 D53 0.02769 0.00010 -0.00019 0.00510 0.00493 0.03262 D54 0.01113 -0.00012 0.00018 -0.00610 -0.00593 0.00520 D55 3.14120 0.00014 -0.00018 0.00624 0.00609 -3.13590 D56 0.01130 -0.00032 0.00063 -0.01556 -0.01493 -0.00363 D57 -3.13494 -0.00023 0.00027 -0.01013 -0.00984 3.13841 D58 -3.12234 -0.00022 0.00095 -0.01330 -0.01236 -3.13470 D59 0.01461 -0.00014 0.00059 -0.00788 -0.00728 0.00733 D60 -0.00060 0.00012 -0.00015 0.00498 0.00482 0.00422 D61 3.13674 0.00009 -0.00059 0.00681 0.00623 -3.14022 D62 -3.13760 0.00003 0.00021 -0.00042 -0.00020 -3.13780 D63 -0.00027 -0.00000 -0.00023 0.00141 0.00121 0.00095 D64 -0.00453 0.00007 -0.00030 0.00465 0.00436 -0.00017 D65 3.13625 -0.00011 -0.00010 -0.00337 -0.00347 3.13278 D66 -3.14141 0.00008 0.00010 0.00266 0.00278 -3.13863 D67 -0.00063 -0.00010 0.00029 -0.00536 -0.00505 -0.00567 D68 -3.14065 -0.00005 -0.00021 -0.00051 -0.00072 -3.14137 D69 -0.00359 -0.00007 -0.00062 0.00141 0.00079 -0.00280 D70 -0.00087 -0.00007 0.00028 -0.00403 -0.00376 -0.00463 D71 -3.13096 -0.00034 0.00065 -0.01643 -0.01575 3.13647 D72 3.14151 0.00011 0.00009 0.00382 0.00391 -3.13776 D73 0.01142 -0.00016 0.00046 -0.00857 -0.00808 0.00334 D74 -3.13729 -0.00002 -0.00089 0.01130 0.01040 -3.12688 D75 -1.05901 -0.00056 -0.00031 0.00299 0.00262 -1.05639 D76 1.06788 0.00051 -0.00152 0.01964 0.01817 1.08605 Item Value Threshold Converged? Maximum Force 0.033693 0.000450 NO RMS Force 0.004244 0.000300 NO Maximum Displacement 0.419878 0.001800 NO RMS Displacement 0.072971 0.001200 NO Predicted change in Energy=-4.510915D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007435 0.055461 0.011257 2 6 0 0.033097 0.043326 1.503857 3 6 0 1.164676 0.018505 2.274855 4 6 0 1.076356 0.032420 3.724552 5 6 0 2.171620 0.025520 4.526015 6 6 0 3.484922 -0.004401 3.965048 7 6 0 3.609576 -0.032034 2.544286 8 6 0 2.513745 -0.027762 1.739774 9 1 0 2.652182 -0.077915 0.667338 10 1 0 4.600694 -0.068443 2.115495 11 7 0 4.601340 -0.012423 4.760617 12 8 0 5.730307 0.201544 4.233351 13 8 0 4.465114 0.224620 6.002194 14 1 0 2.069127 0.043033 5.600617 15 1 0 0.088611 0.055374 4.172284 16 1 0 -0.927097 0.077268 2.008215 17 6 0 -1.231139 0.740091 -0.536486 18 6 0 -2.484783 0.120376 -0.499761 19 6 0 -3.617098 0.765952 -0.972085 20 6 0 -3.523735 2.059688 -1.493228 21 6 0 -2.283308 2.694733 -1.539561 22 6 0 -1.155063 2.026165 -1.063713 23 1 0 -0.194438 2.528371 -1.109268 24 1 0 -2.177033 3.690909 -1.943727 25 8 0 -4.688682 2.598443 -1.925160 26 6 0 -4.658962 3.912341 -2.466353 27 1 0 -5.688824 4.140630 -2.728137 28 1 0 -4.300697 4.637939 -1.731750 29 1 0 -4.036461 3.959846 -3.363412 30 1 0 -4.584916 0.280531 -0.944055 31 1 0 -2.572901 -0.884589 -0.104895 32 1 0 0.881800 0.591886 -0.370928 33 8 0 0.098088 -1.326632 -0.471068 34 1 0 0.116045 -1.293070 -1.437347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492870 0.000000 3 C 2.542528 1.369498 0.000000 4 C 3.864154 2.453568 1.452452 0.000000 5 C 5.006758 3.702301 2.466111 1.357200 0.000000 6 C 5.265829 4.239674 2.870683 2.420823 1.428405 7 C 4.404465 3.725503 2.460220 2.795422 2.449138 8 C 3.045699 2.492855 1.452046 2.451336 2.807672 9 H 2.728171 2.752103 2.192277 3.441215 3.889862 10 H 5.053830 4.609722 3.440810 3.875590 3.423425 11 N 6.607949 5.610565 4.241537 3.674365 2.441316 12 O 7.113275 6.319286 4.971338 4.684735 3.575038 13 O 7.469326 6.317489 4.982813 4.087575 2.734751 14 H 5.957489 4.574807 3.446640 2.122575 1.079621 15 H 4.161819 2.669032 2.181631 1.084726 2.113040 16 H 2.204920 1.085128 2.109518 2.638494 3.992999 17 C 1.517501 2.499355 3.763543 4.897120 6.141522 18 C 2.544898 3.218717 4.585566 5.525782 6.851970 19 C 3.822173 4.469497 5.828093 6.680193 8.017892 20 C 4.330077 5.069446 6.351856 7.245404 8.532654 21 C 3.823389 4.653825 5.796599 6.788677 7.985129 22 C 2.527971 3.454821 4.534085 5.646391 6.805472 23 H 2.722428 3.613259 4.427065 5.586636 6.604460 24 H 4.670155 5.484102 6.515367 7.489892 8.614140 25 O 5.680668 6.370399 7.652321 8.469911 9.762240 26 C 6.541356 7.262731 8.459065 9.288432 10.519383 27 H 7.525972 8.212067 9.433573 10.211868 11.460516 28 H 6.526651 7.096575 8.201363 8.938385 10.115577 29 H 6.556349 7.455920 8.624155 9.581483 10.782497 30 H 4.696059 5.232073 6.594532 7.342170 8.696981 31 H 2.748695 3.200053 4.521977 5.368673 6.692092 32 H 1.094683 2.129797 2.721939 4.138093 5.095532 33 O 1.466641 2.404442 3.238379 4.517440 5.576620 34 H 1.982116 3.231643 4.074346 5.415194 6.444048 6 7 8 9 10 6 C 0.000000 7 C 1.426487 0.000000 8 C 2.428080 1.359450 0.000000 9 H 3.402022 2.107520 1.082497 0.000000 10 H 2.160994 1.080510 2.120891 2.427745 0.000000 11 N 1.370907 2.428190 3.672027 4.534142 2.645716 12 O 2.270717 2.721213 4.076369 4.719047 2.415416 13 O 2.272265 3.571406 4.694652 5.642600 3.900089 14 H 2.163749 3.423416 3.887004 4.969087 4.308983 15 H 3.403152 3.880104 3.435882 4.344457 4.960303 16 H 4.827192 4.569543 3.452895 3.825346 5.530752 17 C 6.561960 5.789634 4.449171 4.147109 6.457323 18 C 7.455700 6.814005 5.479301 5.271608 7.555078 19 C 8.683744 8.076291 6.750659 6.534806 8.818247 20 C 9.120006 8.459370 7.159672 6.883265 9.141016 21 C 8.417750 7.670668 6.416988 6.075940 8.269466 22 C 7.137303 6.321046 5.053544 4.681752 6.900977 23 H 6.760274 5.862990 4.688828 4.248800 6.335285 24 H 8.979236 8.215072 7.028520 6.659055 8.749148 25 O 10.405631 9.785522 8.497273 8.232389 10.475289 26 C 11.091737 10.441902 9.201285 8.899157 11.071640 27 H 12.088740 11.474747 10.228385 9.944735 12.126469 28 H 10.706105 10.132401 8.958619 8.737129 10.778965 29 H 11.224651 10.454563 9.211337 8.791382 10.992997 30 H 9.450015 8.911562 7.595326 7.422982 9.688038 31 H 7.350945 6.779973 5.478223 5.343086 7.553588 32 H 5.092395 4.040855 2.739027 2.158907 4.522002 33 O 5.735684 4.806131 3.522824 3.062460 5.342922 34 H 6.495835 5.445032 4.176610 3.512591 5.851024 11 12 13 14 15 11 N 0.000000 12 O 1.264262 0.000000 13 O 1.271322 2.174868 0.000000 14 H 2.668479 3.911366 2.436183 0.000000 15 H 4.551424 5.643920 4.746682 2.441870 0.000000 16 H 6.176357 7.020521 6.711894 4.678021 2.390677 17 C 7.914759 8.455952 8.687195 7.002977 4.937925 18 C 8.826231 9.481384 9.517738 7.613060 5.334284 19 C 10.050496 10.713968 10.689048 8.721020 6.379792 20 C 10.460453 11.040095 11.107228 9.255789 7.011729 21 C 9.716961 10.186291 10.417328 8.772534 6.724388 22 C 8.438889 8.876736 9.206465 7.664301 5.731179 23 H 7.994415 8.310253 8.808608 7.504877 5.838718 24 H 10.227866 10.623464 10.921123 9.394360 7.466985 25 O 11.739709 12.338060 12.339772 10.432422 8.152826 26 C 12.384913 12.907090 12.983233 11.194406 9.027024 27 H 13.387187 13.941853 13.951927 12.097283 9.883516 28 H 11.959221 12.485394 12.495227 10.744832 8.667384 29 H 12.505614 12.931566 13.188755 11.531411 9.436516 30 H 10.817413 11.541907 11.408617 9.336243 6.933216 31 H 8.712269 9.430978 9.384057 7.413621 5.124592 32 H 6.366547 6.697744 7.320635 6.113128 4.643035 33 O 7.026874 7.495918 7.961182 6.528885 4.844662 34 H 7.757106 8.118537 8.750117 7.425136 5.769490 16 17 18 19 20 16 H 0.000000 17 C 2.647128 0.000000 18 C 2.952658 1.398935 0.000000 19 C 4.073399 2.425534 1.386361 0.000000 20 C 4.788802 2.812949 2.413987 1.397877 0.000000 21 C 4.612716 2.435948 2.783719 2.412721 1.394305 22 C 3.645122 1.392028 2.391282 2.767336 2.407533 23 H 4.032791 2.144941 3.378701 3.852213 3.383978 24 H 5.498963 3.403288 3.863737 3.401948 2.162739 25 O 5.998107 4.163711 3.609675 2.326944 1.354225 26 C 6.975411 5.053466 4.793072 3.635667 2.380764 27 H 7.849713 6.019796 5.603034 4.331768 3.246988 28 H 6.794721 5.103337 5.022322 4.004582 2.703320 29 H 7.320993 5.121343 5.034852 4.011890 2.714973 30 H 4.704982 3.409564 2.152582 1.083093 2.143151 31 H 2.845887 2.150856 1.083345 2.136972 3.391212 32 H 3.032699 2.124592 3.401882 4.542222 4.777315 33 O 3.028001 2.458144 2.960722 4.293313 5.062566 34 H 3.851996 2.600038 3.105028 4.288636 4.948950 21 22 23 24 25 21 C 0.000000 22 C 1.395118 0.000000 23 H 2.139207 1.084936 0.000000 24 H 1.080283 2.142480 2.445097 0.000000 25 O 2.437987 3.681856 4.568241 2.739016 0.000000 26 C 2.825817 4.219286 4.867138 2.546006 1.421302 27 H 3.885984 5.272216 5.950495 3.626324 2.005840 28 H 2.807639 4.142783 4.658231 2.334898 2.085062 29 H 2.828513 4.162955 4.678828 2.354847 2.085036 30 H 3.388274 3.850383 4.935219 4.292776 2.519137 31 H 3.866998 3.376697 4.279503 4.947039 4.463340 32 H 3.975624 2.585714 2.335254 4.629698 6.121453 33 O 4.794174 3.628066 3.918408 5.702685 6.358755 34 H 4.655096 3.573882 3.848044 5.509507 6.202196 26 27 28 29 30 26 C 0.000000 27 H 1.086859 0.000000 28 H 1.092926 1.779607 0.000000 29 H 1.092922 1.779482 1.786602 0.000000 30 H 3.938643 4.393395 4.437143 4.437504 0.000000 31 H 5.739222 6.468631 6.010844 6.019010 2.471821 32 H 6.790897 7.830908 6.714213 6.669889 5.505489 33 O 7.352382 8.274881 7.517628 7.308009 4.973653 34 H 7.138336 8.055292 7.400752 6.967507 4.981826 31 32 33 34 31 H 0.000000 32 H 3.766393 0.000000 33 O 2.731972 2.074836 0.000000 34 H 3.028650 2.297104 0.967028 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726737 1.118650 -0.284448 2 6 0 -0.205490 0.418729 0.648143 3 6 0 -1.541897 0.217505 0.426668 4 6 0 -2.355457 -0.499228 1.393121 5 6 0 -3.678820 -0.735273 1.206078 6 6 0 -4.342537 -0.271680 0.029258 7 6 0 -3.577313 0.447817 -0.935948 8 6 0 -2.252244 0.687530 -0.749309 9 1 0 -1.714886 1.261796 -1.493126 10 1 0 -4.077965 0.812296 -1.821388 11 7 0 -5.678650 -0.501204 -0.174471 12 8 0 -6.168371 -0.289369 -1.320620 13 8 0 -6.279190 -1.318426 0.592183 14 1 0 -4.252111 -1.277585 1.942839 15 1 0 -1.871915 -0.860640 2.294342 16 1 0 0.225016 0.024245 1.562773 17 6 0 2.155361 0.626121 -0.145677 18 6 0 2.948640 0.985276 0.949191 19 6 0 4.241751 0.504309 1.085319 20 6 0 4.776564 -0.358345 0.124142 21 6 0 4.002610 -0.727927 -0.975173 22 6 0 2.705327 -0.229196 -1.096314 23 1 0 2.114168 -0.519828 -1.958376 24 1 0 4.390018 -1.386356 -1.738978 25 8 0 6.046085 -0.770036 0.353820 26 6 0 6.646027 -1.648824 -0.588465 27 1 0 7.639910 -1.854752 -0.199812 28 1 0 6.087202 -2.584269 -0.672996 29 1 0 6.729970 -1.180846 -1.572553 30 1 0 4.852804 0.787811 1.933453 31 1 0 2.551133 1.658128 1.699454 32 1 0 0.414054 0.948149 -1.319575 33 8 0 0.644052 2.561656 -0.035582 34 1 0 1.226984 2.996897 -0.672686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0780397 0.1036058 0.1018926 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1385.1677681546 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.52D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.30D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237266/Gau-2859778.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999198 0.040042 0.000758 0.000530 Ang= 4.59 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 21611568. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2609. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1701 569. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2609. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2017 760. Error on total polarization charges = 0.02471 SCF Done: E(RB3LYP) = -935.967622100 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 2.0039 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001070155 -0.001822562 -0.001564617 2 6 -0.000530793 0.000623887 0.000936773 3 6 0.000790849 -0.000989855 0.000211772 4 6 -0.000653212 0.000816474 -0.000425268 5 6 0.002456239 -0.003468057 -0.000762779 6 6 -0.006127847 -0.013901308 -0.006252846 7 6 -0.000520409 -0.003298921 0.001311717 8 6 -0.000741606 -0.000032699 0.000402362 9 1 0.000251622 0.000952490 -0.000114737 10 1 0.000434125 0.000074667 -0.000077253 11 7 -0.013363037 0.057391524 -0.003567021 12 8 0.019725100 -0.019070166 -0.007858564 13 8 -0.000896298 -0.019137020 0.016491875 14 1 -0.000287449 -0.000060966 0.000967258 15 1 -0.000134179 0.000678193 0.000036552 16 1 -0.000177327 -0.000719936 -0.000178159 17 6 0.001618386 0.001267370 0.000292100 18 6 -0.001617958 -0.000078339 -0.000361836 19 6 0.003021627 -0.002414477 0.001729873 20 6 0.004403749 -0.003828961 0.002491678 21 6 0.000381536 -0.000468917 0.000105811 22 6 0.000230066 -0.000658190 -0.000219968 23 1 0.000014678 0.000078987 -0.000036208 24 1 -0.000128893 0.000344441 -0.000126015 25 8 -0.004961080 0.002230577 -0.001876339 26 6 -0.002096316 0.002781342 -0.001431454 27 1 -0.000158979 0.001140991 -0.000523630 28 1 0.000107467 -0.000042680 0.000085522 29 1 0.000279817 -0.000096998 0.000023841 30 1 -0.000269237 0.000065041 -0.000117850 31 1 -0.000089132 -0.000056893 0.000087982 32 1 0.000119834 0.000105152 0.000067559 33 8 0.000224106 0.001850214 0.000623961 34 1 -0.000235293 -0.000254404 -0.000372087 ------------------------------------------------------------------- Cartesian Forces: Max 0.057391524 RMS 0.007259199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023668212 RMS 0.004193648 Search for a local minimum. Step number 4 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 6.84D-03 DEPred=-4.51D-03 R=-1.52D+00 Trust test=-1.52D+00 RLast= 5.17D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00337 0.00369 0.00369 0.00574 Eigenvalues --- 0.01229 0.01445 0.01475 0.01492 0.01673 Eigenvalues --- 0.01824 0.01842 0.01846 0.01944 0.02001 Eigenvalues --- 0.02097 0.02118 0.02128 0.02134 0.02152 Eigenvalues --- 0.02172 0.02178 0.02191 0.02193 0.02206 Eigenvalues --- 0.02224 0.05659 0.06194 0.07578 0.08423 Eigenvalues --- 0.09838 0.10322 0.15193 0.15998 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16006 0.16251 Eigenvalues --- 0.18026 0.19707 0.20831 0.21981 0.22002 Eigenvalues --- 0.22007 0.22911 0.23033 0.23820 0.24009 Eigenvalues --- 0.24576 0.24990 0.25000 0.25000 0.25329 Eigenvalues --- 0.25570 0.28084 0.30026 0.31055 0.32254 Eigenvalues --- 0.32418 0.33672 0.34746 0.34802 0.34813 Eigenvalues --- 0.35058 0.35074 0.35164 0.35310 0.35338 Eigenvalues --- 0.35352 0.35408 0.35490 0.35589 0.35714 Eigenvalues --- 0.36370 0.38570 0.39229 0.42200 0.42552 Eigenvalues --- 0.42994 0.44044 0.44889 0.45865 0.46418 Eigenvalues --- 0.46640 0.46813 0.47270 0.49323 0.53541 Eigenvalues --- 0.75232 RFO step: Lambda=-1.54460795D-02 EMin= 2.30051240D-03 Quartic linear search produced a step of -0.74476. Iteration 1 RMS(Cart)= 0.07446136 RMS(Int)= 0.01365185 Iteration 2 RMS(Cart)= 0.01819094 RMS(Int)= 0.00257167 Iteration 3 RMS(Cart)= 0.00097616 RMS(Int)= 0.00242094 Iteration 4 RMS(Cart)= 0.00000490 RMS(Int)= 0.00242094 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00242094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82112 0.00114 -0.00550 0.01584 0.01034 2.83145 R2 2.86766 -0.00053 -0.00044 0.00055 0.00011 2.86777 R3 2.06865 0.00012 -0.00014 0.00170 0.00155 2.07021 R4 2.77155 -0.00159 0.00870 -0.02718 -0.01848 2.75307 R5 2.58798 0.00097 0.00313 -0.00437 -0.00124 2.58673 R6 2.05059 0.00005 -0.00042 0.00127 0.00085 2.05145 R7 2.74474 -0.00023 -0.00307 0.00797 0.00490 2.74963 R8 2.74397 -0.00006 -0.00268 0.00646 0.00378 2.74775 R9 2.56474 0.00076 0.00266 -0.00632 -0.00366 2.56107 R10 2.04984 0.00015 -0.00014 0.00090 0.00075 2.05059 R11 2.69930 -0.00127 -0.00627 0.01613 0.00985 2.70915 R12 2.04019 0.00099 -0.00082 0.00649 0.00567 2.04586 R13 2.69567 -0.00113 -0.00627 0.01566 0.00939 2.70506 R14 2.59064 0.00728 -0.03225 0.16701 0.13475 2.72539 R15 2.56899 0.00054 0.00272 -0.00655 -0.00383 2.56516 R16 2.04187 0.00043 -0.00017 0.00314 0.00297 2.04483 R17 2.04562 0.00010 -0.00031 0.00154 0.00123 2.04686 R18 2.38911 0.01766 -0.01935 0.07996 0.06061 2.44972 R19 2.40245 0.01264 -0.03200 0.19931 0.16731 2.56976 R20 2.64360 0.00088 -0.00184 0.00887 0.00703 2.65063 R21 2.63055 -0.00045 0.00095 -0.00211 -0.00116 2.62939 R22 2.61984 -0.00102 0.00250 -0.00991 -0.00742 2.61243 R23 2.04723 0.00009 -0.00017 0.00037 0.00020 2.04743 R24 2.64160 0.00226 -0.00568 0.01981 0.01414 2.65574 R25 2.04675 0.00021 -0.00022 0.00191 0.00169 2.04844 R26 2.63486 0.00048 0.00056 -0.00355 -0.00299 2.63187 R27 2.55911 0.00945 0.01298 -0.00972 0.00326 2.56237 R28 2.63639 0.00028 -0.00032 -0.00080 -0.00112 2.63527 R29 2.04144 0.00035 -0.00234 0.01123 0.00889 2.05033 R30 2.05023 0.00005 -0.00011 0.00049 0.00038 2.05062 R31 2.68587 0.00416 0.01042 -0.02190 -0.01148 2.67440 R32 2.05387 0.00052 0.00026 -0.00053 -0.00027 2.05359 R33 2.06533 0.00006 -0.00167 0.00595 0.00428 2.06961 R34 2.06532 0.00014 -0.00174 0.00628 0.00455 2.06987 R35 1.82742 0.00036 -0.00001 0.00050 0.00048 1.82790 A1 1.95906 0.00013 0.00115 -0.00263 -0.00148 1.95758 A2 1.91699 0.00006 0.00391 -0.01089 -0.00694 1.91005 A3 1.89661 -0.00010 0.01255 -0.03881 -0.02626 1.87035 A4 1.88055 -0.00023 -0.00361 0.01194 0.00825 1.88880 A5 1.93574 0.00013 -0.00362 0.01111 0.00736 1.94310 A6 1.87297 0.00001 -0.01124 0.03136 0.01999 1.89296 A7 2.18612 0.00031 -0.00085 0.00004 -0.00078 2.18534 A8 2.03671 -0.00039 0.00169 -0.00410 -0.00238 2.03433 A9 2.06013 0.00008 -0.00181 0.00514 0.00336 2.06349 A10 2.10772 -0.00018 -0.00006 0.00013 0.00007 2.10779 A11 2.16614 0.00060 -0.00030 -0.00011 -0.00041 2.16573 A12 2.00932 -0.00042 0.00036 -0.00002 0.00034 2.00966 A13 2.14157 -0.00018 -0.00099 0.00198 0.00099 2.14257 A14 2.05732 0.00007 0.00046 0.00168 0.00214 2.05945 A15 2.08428 0.00011 0.00051 -0.00363 -0.00312 2.08116 A16 2.10617 0.00032 -0.00121 0.00254 0.00132 2.10750 A17 2.10725 -0.00036 -0.00147 0.00157 0.00010 2.10734 A18 2.06977 0.00004 0.00269 -0.00412 -0.00143 2.06833 A19 2.06224 0.00012 0.00403 -0.00943 -0.00540 2.05684 A20 2.11877 -0.00165 -0.00098 -0.00240 -0.00337 2.11540 A21 2.10217 0.00153 -0.00313 0.01186 0.00875 2.11092 A22 2.11638 -0.00004 -0.00250 0.00609 0.00356 2.11994 A23 2.06696 -0.00008 0.00555 -0.01490 -0.00937 2.05759 A24 2.09978 0.00013 -0.00310 0.00900 0.00588 2.10566 A25 2.13051 0.00020 0.00014 -0.00092 -0.00079 2.12972 A26 2.07758 0.00012 -0.00013 0.00330 0.00316 2.08075 A27 2.07494 -0.00032 -0.00019 -0.00203 -0.00223 2.07271 A28 2.07624 0.00876 0.03971 -0.06000 -0.03829 2.03796 A29 2.06962 0.00835 0.00077 0.08911 0.07191 2.14153 A30 2.06171 0.00043 0.01507 0.03917 0.03614 2.09784 A31 2.12010 -0.00020 -0.00122 0.00295 0.00173 2.12183 A32 2.10473 0.00026 0.00106 -0.00313 -0.00207 2.10265 A33 2.05804 -0.00005 0.00014 0.00025 0.00039 2.05843 A34 2.11379 0.00004 -0.00016 0.00096 0.00081 2.11459 A35 2.08679 0.00005 -0.00424 0.01467 0.01042 2.09721 A36 2.08256 -0.00009 0.00442 -0.01568 -0.01126 2.07130 A37 2.09837 0.00059 0.00030 -0.00400 -0.00370 2.09467 A38 2.10867 -0.00008 -0.00418 0.01448 0.01030 2.11896 A39 2.07615 -0.00051 0.00387 -0.01048 -0.00661 2.06954 A40 2.08671 -0.00134 0.00028 0.00206 0.00234 2.08905 A41 2.01490 0.00288 -0.00373 0.02800 0.02427 2.03917 A42 2.18157 -0.00154 0.00345 -0.03006 -0.02661 2.15496 A43 2.08273 0.00064 0.00074 -0.00217 -0.00143 2.08129 A44 2.11759 -0.00048 -0.00046 -0.00203 -0.00249 2.11510 A45 2.08284 -0.00015 -0.00026 0.00410 0.00384 2.08668 A46 2.12672 0.00012 -0.00137 0.00286 0.00148 2.12821 A47 2.08512 0.00001 -0.00311 0.01153 0.00842 2.09354 A48 2.07134 -0.00014 0.00443 -0.01440 -0.00997 2.06137 A49 2.06148 0.00248 0.01386 -0.06375 -0.04990 2.01158 A50 1.84011 0.00200 0.01440 -0.05299 -0.03861 1.80151 A51 1.94406 -0.00048 -0.00656 0.01953 0.01288 1.95694 A52 1.94403 -0.00055 -0.00622 0.01802 0.01171 1.95573 A53 1.91034 -0.00040 0.00059 0.00156 0.00214 1.91248 A54 1.91015 -0.00034 0.00043 0.00239 0.00280 1.91294 A55 1.91359 -0.00016 -0.00204 0.00908 0.00690 1.92049 A56 1.87240 0.00046 -0.00183 0.00388 0.00205 1.87445 D1 -2.65268 0.00023 0.00698 -0.01528 -0.00825 -2.66093 D2 0.46626 0.00041 -0.02120 0.04258 0.02142 0.48768 D3 -0.56098 0.00007 0.00583 -0.00933 -0.00353 -0.56451 D4 2.55795 0.00025 -0.02235 0.04854 0.02615 2.58410 D5 1.48309 0.00006 0.00182 -0.00017 0.00165 1.48473 D6 -1.68117 0.00024 -0.02637 0.05769 0.03132 -1.64985 D7 -1.29877 0.00015 -0.03055 0.04449 0.01396 -1.28482 D8 1.81493 0.00026 -0.03143 0.04751 0.01610 1.83102 D9 2.87163 0.00015 -0.03371 0.05169 0.01800 2.88963 D10 -0.29786 0.00025 -0.03458 0.05470 0.02015 -0.27771 D11 0.82647 0.00020 -0.01615 0.00060 -0.01559 0.81088 D12 -2.34302 0.00031 -0.01702 0.00361 -0.01345 -2.35647 D13 -3.10226 -0.00010 0.05372 -0.04181 0.01197 -3.09030 D14 1.01953 -0.00027 0.04600 -0.01922 0.02685 1.04638 D15 -1.03027 -0.00007 0.05877 -0.05827 0.00038 -1.02989 D16 3.12251 -0.00015 -0.04849 0.10020 0.05172 -3.10896 D17 -0.02336 0.00006 -0.04560 0.09839 0.05279 0.02944 D18 0.00385 -0.00033 -0.02007 0.04174 0.02166 0.02551 D19 3.14117 -0.00011 -0.01718 0.03992 0.02274 -3.11928 D20 -3.12699 0.00011 0.00650 -0.00944 -0.00294 -3.12993 D21 0.00793 -0.00002 0.00397 -0.00559 -0.00161 0.00632 D22 0.01851 -0.00009 0.00386 -0.00779 -0.00392 0.01459 D23 -3.12976 -0.00022 0.00133 -0.00393 -0.00259 -3.13235 D24 3.12502 -0.00016 -0.01087 0.01940 0.00852 3.13354 D25 -0.03564 0.00018 -0.01918 0.04157 0.02241 -0.01323 D26 -0.02063 0.00005 -0.00813 0.01768 0.00954 -0.01109 D27 3.10190 0.00039 -0.01645 0.03985 0.02343 3.12533 D28 -0.00669 0.00067 0.00294 -0.00045 0.00249 -0.00420 D29 3.13435 0.00003 0.00130 -0.00288 -0.00158 3.13276 D30 -3.14151 0.00080 0.00551 -0.00439 0.00113 -3.14037 D31 -0.00047 0.00017 0.00387 -0.00682 -0.00295 -0.00341 D32 -0.00425 -0.00118 -0.00585 -0.00004 -0.00586 -0.01011 D33 -3.14101 -0.00000 0.00288 -0.00514 -0.00227 3.13991 D34 3.13789 -0.00056 -0.00424 0.00234 -0.00188 3.13601 D35 0.00113 0.00062 0.00449 -0.00276 0.00171 0.00284 D36 0.00204 0.00115 0.00164 0.00988 0.01151 0.01355 D37 -3.12715 0.00045 0.00622 -0.00789 -0.00164 -3.12878 D38 3.13885 -0.00002 -0.00698 0.01489 0.00789 -3.13644 D39 0.00966 -0.00072 -0.00240 -0.00288 -0.00525 0.00441 D40 -2.92266 -0.02367 -0.17671 -0.09979 -0.27561 3.08492 D41 -0.19625 0.02215 0.16890 0.08772 0.25568 0.05943 D42 0.22387 -0.02246 -0.16785 -0.10495 -0.27187 -0.04799 D43 2.95028 0.02336 0.17776 0.08256 0.25942 -3.07348 D44 0.01107 -0.00060 0.00554 -0.01923 -0.01371 -0.00264 D45 -3.11149 -0.00094 0.01384 -0.04142 -0.02759 -3.13908 D46 3.14003 0.00012 0.00096 -0.00129 -0.00031 3.13972 D47 0.01747 -0.00023 0.00926 -0.02349 -0.01419 0.00328 D48 3.11338 0.00002 -0.01221 0.02841 0.01623 3.12961 D49 -0.03876 0.00008 -0.01025 0.02318 0.01293 -0.02583 D50 -0.00104 -0.00009 -0.01137 0.02553 0.01418 0.01314 D51 3.13001 -0.00002 -0.00942 0.02029 0.01088 3.14089 D52 -3.10947 -0.00003 0.00528 -0.01267 -0.00739 -3.11686 D53 0.03262 -0.00005 -0.00367 0.00840 0.00477 0.03739 D54 0.00520 0.00006 0.00441 -0.00972 -0.00530 -0.00010 D55 -3.13590 0.00005 -0.00454 0.01136 0.00686 -3.12904 D56 -0.00363 0.00005 0.01112 -0.02532 -0.01419 -0.01782 D57 3.13841 0.00001 0.00733 -0.01730 -0.00996 3.12845 D58 -3.13470 -0.00001 0.00921 -0.02028 -0.01107 3.13742 D59 0.00733 -0.00005 0.00542 -0.01226 -0.00683 0.00050 D60 0.00422 0.00000 -0.00359 0.00865 0.00506 0.00928 D61 -3.14022 -0.00006 -0.00464 0.00934 0.00470 -3.13551 D62 -3.13780 0.00005 0.00015 0.00079 0.00095 -3.13685 D63 0.00095 -0.00002 -0.00090 0.00148 0.00059 0.00154 D64 -0.00017 -0.00003 -0.00325 0.00686 0.00362 0.00345 D65 3.13278 -0.00001 0.00258 -0.00687 -0.00426 3.12853 D66 -3.13863 0.00003 -0.00207 0.00599 0.00391 -3.13472 D67 -0.00567 0.00005 0.00376 -0.00774 -0.00397 -0.00964 D68 -3.14137 -0.00006 0.00054 -0.00356 -0.00303 3.13878 D69 -0.00280 -0.00013 -0.00059 -0.00276 -0.00334 -0.00614 D70 -0.00463 -0.00001 0.00280 -0.00623 -0.00344 -0.00807 D71 3.13647 0.00001 0.01173 -0.02714 -0.01538 3.12110 D72 -3.13776 -0.00002 -0.00291 0.00725 0.00434 -3.13342 D73 0.00334 -0.00001 0.00602 -0.01366 -0.00759 -0.00425 D74 -3.12688 -0.00009 -0.00775 0.00190 -0.00584 -3.13273 D75 -1.05639 0.00037 -0.00195 -0.01754 -0.01959 -1.07598 D76 1.08605 -0.00058 -0.01353 0.02113 0.00769 1.09374 Item Value Threshold Converged? Maximum Force 0.023668 0.000450 NO RMS Force 0.004194 0.000300 NO Maximum Displacement 0.529387 0.001800 NO RMS Displacement 0.083962 0.001200 NO Predicted change in Energy=-1.084798D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012475 0.081205 0.011375 2 6 0 0.020033 0.078313 1.509361 3 6 0 1.155180 0.061577 2.274138 4 6 0 1.073774 0.019518 3.726294 5 6 0 2.170508 0.015007 4.522464 6 6 0 3.487296 0.047106 3.956511 7 6 0 3.601531 0.071053 2.529822 8 6 0 2.503933 0.079508 1.731195 9 1 0 2.641259 0.095371 0.656903 10 1 0 4.595247 0.083040 2.101710 11 7 0 4.661022 0.044705 4.794571 12 8 0 5.808384 0.009613 4.192229 13 8 0 4.596310 -0.055520 6.149188 14 1 0 2.071804 -0.008614 5.600318 15 1 0 0.088705 -0.004108 4.180800 16 1 0 -0.940213 0.083777 2.015702 17 6 0 -1.261819 0.749036 -0.532796 18 6 0 -2.515349 0.122650 -0.471594 19 6 0 -3.650305 0.744810 -0.957317 20 6 0 -3.564243 2.036048 -1.505337 21 6 0 -2.330238 2.678868 -1.566150 22 6 0 -1.196854 2.025043 -1.083811 23 1 0 -0.241969 2.535155 -1.158008 24 1 0 -2.233991 3.670772 -1.995172 25 8 0 -4.717955 2.588002 -1.955770 26 6 0 -4.593477 3.889568 -2.497346 27 1 0 -5.612294 4.138951 -2.781538 28 1 0 -4.231789 4.611380 -1.757338 29 1 0 -3.950125 3.906461 -3.383662 30 1 0 -4.619027 0.259601 -0.923036 31 1 0 -2.607249 -0.871258 -0.050203 32 1 0 0.859654 0.622674 -0.371160 33 8 0 0.078893 -1.306293 -0.423302 34 1 0 0.105437 -1.305313 -1.390221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498341 0.000000 3 C 2.546350 1.368840 0.000000 4 C 3.870963 2.455325 1.455043 0.000000 5 C 5.011957 3.702343 2.467393 1.355261 0.000000 6 C 5.273865 4.243988 2.875648 2.424634 1.433618 7 C 4.404965 3.724047 2.459695 2.797098 2.453892 8 C 3.047965 2.493787 1.454044 2.455478 2.811852 9 H 2.731156 2.756411 2.196594 3.447307 3.894949 10 H 5.059704 4.613403 3.444453 3.878670 3.426957 11 N 6.687441 5.686169 4.317846 3.743021 2.505511 12 O 7.167082 6.380244 5.033297 4.757492 3.652837 13 O 7.676741 6.518300 5.183735 4.276016 2.921596 14 H 5.965615 4.577473 3.450884 2.123399 1.082622 15 H 4.171525 2.673593 2.185645 1.085124 2.109740 16 H 2.208626 1.085579 2.111386 2.643178 3.995643 17 C 1.517558 2.502682 3.767408 4.911928 6.154293 18 C 2.549383 3.217811 4.584273 5.524011 6.849048 19 C 3.822635 4.472146 5.831105 6.691724 8.027607 20 C 4.328612 5.076234 6.360497 7.276507 8.561913 21 C 3.822102 4.663198 5.809144 6.831500 8.026461 22 C 2.526003 3.463395 4.545667 5.684627 6.841761 23 H 2.728003 3.635873 4.455361 5.649426 6.666255 24 H 4.674009 5.501647 6.537566 7.550372 8.674319 25 O 5.682889 6.383901 7.666072 8.510410 9.799936 26 C 6.463969 7.201654 8.394500 9.264378 10.490064 27 H 7.458126 8.162334 9.379954 10.199270 11.442350 28 H 6.438435 7.021253 8.122373 8.905302 10.077299 29 H 6.454762 7.372824 8.535688 9.534115 10.729044 30 H 4.703750 5.241210 6.603226 7.354038 8.706955 31 H 2.764748 3.199459 4.519803 5.348396 6.672460 32 H 1.095506 2.130176 2.720252 4.147140 5.102465 33 O 1.456860 2.378189 3.210240 4.468412 5.530034 34 H 1.975046 3.213921 4.049429 5.373227 6.400594 6 7 8 9 10 6 C 0.000000 7 C 1.431455 0.000000 8 C 2.433122 1.357423 0.000000 9 H 3.406688 2.104885 1.083150 0.000000 10 H 2.160818 1.082079 2.123886 2.430163 0.000000 11 N 1.442215 2.500461 3.746801 4.604596 2.693936 12 O 2.333328 2.763616 4.120797 4.747269 2.418132 13 O 2.459325 3.755718 4.890291 5.831826 4.049849 14 H 2.169982 3.431378 3.894177 4.977192 4.314675 15 H 3.406369 3.882180 3.441058 4.352388 4.963782 16 H 4.834347 4.570767 3.455879 3.830589 5.536128 17 C 6.572722 5.787181 4.444639 4.132394 6.456733 18 C 7.459596 6.813764 5.481545 5.278717 7.562013 19 C 8.693551 8.074850 6.748730 6.527729 8.819564 20 C 9.138483 8.455295 7.150241 6.851990 9.132486 21 C 8.442135 7.665739 6.402996 6.027620 8.255535 22 C 7.159493 6.316717 5.040356 4.635173 6.889656 23 H 6.801184 5.868933 4.681632 4.190400 6.327503 24 H 9.015908 8.215038 7.016474 6.601898 8.734687 25 O 10.427720 9.781074 8.487751 8.197396 10.462969 26 C 11.032482 10.344642 9.097821 8.757090 10.957811 27 H 12.039395 11.386523 10.134938 9.812979 12.020417 28 H 10.633199 10.017744 8.836157 8.570979 10.644937 29 H 11.139478 10.329915 9.080869 8.619565 10.850402 30 H 9.464016 8.918259 7.603547 7.432020 9.699645 31 H 7.351234 6.789214 5.495591 5.383420 7.577425 32 H 5.095539 4.029624 2.723707 2.123459 4.512311 33 O 5.712413 4.798646 3.527481 3.114037 5.357554 34 H 6.469432 5.429898 4.172978 3.547256 5.854870 11 12 13 14 15 11 N 0.000000 12 O 1.296335 0.000000 13 O 1.359861 2.302836 0.000000 14 H 2.712217 3.993128 2.583910 0.000000 15 H 4.613587 5.719707 4.918913 2.438798 0.000000 16 H 6.252797 7.091285 6.910731 4.682974 2.398759 17 C 7.997310 8.535829 8.922663 7.021550 4.960759 18 C 8.901622 9.541937 9.718138 7.611000 5.333099 19 C 10.131758 10.794680 10.915567 8.735717 6.398540 20 C 10.550321 11.154140 11.382489 9.297097 7.059633 21 C 9.811997 10.320902 10.722891 8.829428 6.788010 22 C 8.531813 8.998440 9.497672 7.713460 5.786730 23 H 8.104003 8.462280 9.138691 7.582828 5.921155 24 H 10.333933 10.787391 11.263608 9.474662 7.552635 25 O 11.832188 12.459927 12.626721 10.485118 8.214652 26 C 12.393578 12.961604 13.220381 11.189011 9.037764 27 H 13.405272 14.004169 14.197432 12.103850 9.906588 28 H 11.952578 12.545066 12.736893 10.733812 8.673574 29 H 12.487934 12.954074 13.402018 11.502318 9.424743 30 H 10.902133 11.617199 11.620589 9.348438 6.948483 31 H 8.782858 9.465572 9.538824 7.386886 5.091317 32 H 6.439660 6.759459 7.545694 6.125878 4.659137 33 O 7.074412 7.474075 8.072739 6.476084 4.784719 34 H 7.799202 8.088039 8.864120 7.376697 5.720986 16 17 18 19 20 16 H 0.000000 17 C 2.653459 0.000000 18 C 2.944352 1.402655 0.000000 19 C 4.076813 2.425922 1.382438 0.000000 20 C 4.805686 2.811297 2.414517 1.405357 0.000000 21 C 4.636414 2.435896 2.786857 2.419470 1.392726 22 C 3.666246 1.391413 2.394230 2.770273 2.404648 23 H 4.070533 2.149700 3.385204 3.855174 3.377462 24 H 5.534213 3.408842 3.871643 3.412380 2.163754 25 O 6.026199 4.165516 3.623839 2.352475 1.355948 26 C 6.942478 4.982202 4.755203 3.626399 2.340714 27 H 7.828557 5.956089 5.572933 4.324046 3.200844 28 H 6.750518 5.023736 4.974736 3.991055 2.672351 29 H 7.268123 5.032271 4.985573 3.996633 2.678703 30 H 4.711769 3.415066 2.155925 1.083986 2.146487 31 H 2.821182 2.160655 1.083452 2.126616 3.389053 32 H 3.037605 2.131371 3.413321 4.549530 4.780674 33 O 2.986571 2.456394 2.962144 4.289418 5.061074 34 H 3.824038 2.612454 3.122735 4.300698 4.964322 21 22 23 24 25 21 C 0.000000 22 C 1.394524 0.000000 23 H 2.132627 1.085139 0.000000 24 H 1.084987 2.148175 2.441028 0.000000 25 O 2.421003 3.670883 4.546830 2.709985 0.000000 26 C 2.730416 4.124510 4.750145 2.422235 1.415230 27 H 3.792217 5.181409 5.835101 3.500071 1.971593 28 H 2.717913 4.043959 4.537463 2.220924 2.090405 29 H 2.726604 4.050870 4.537007 2.220038 2.089683 30 H 3.391903 3.854075 4.938825 4.298134 2.549073 31 H 3.870171 3.383211 4.292486 4.955024 4.478029 32 H 3.978862 2.589157 2.343136 4.636696 6.122355 33 O 4.794947 3.627892 3.924216 5.708886 6.365825 34 H 4.673025 3.589027 3.863134 5.531754 6.224376 26 27 28 29 30 26 C 0.000000 27 H 1.086713 0.000000 28 H 1.095191 1.782686 0.000000 29 H 1.095328 1.783091 1.794763 0.000000 30 H 3.956737 4.414744 4.447920 4.449910 0.000000 31 H 5.709560 6.449239 5.967642 5.978449 2.467373 32 H 6.702977 7.749854 6.614685 6.556859 5.518363 33 O 7.289010 8.222017 7.441806 7.222846 4.977168 34 H 7.091706 8.016746 7.345308 6.898113 4.998777 31 32 33 34 31 H 0.000000 32 H 3.788703 0.000000 33 O 2.746601 2.081639 0.000000 34 H 3.056586 2.307479 0.967284 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.752983 1.084829 -0.299824 2 6 0 -0.185365 0.382989 0.633958 3 6 0 -1.518113 0.172731 0.403096 4 6 0 -2.350761 -0.486972 1.397400 5 6 0 -3.670690 -0.727372 1.205751 6 6 0 -4.319461 -0.329181 -0.009075 7 6 0 -3.531368 0.338245 -1.000294 8 6 0 -2.208397 0.576260 -0.811365 9 1 0 -1.654455 1.086903 -1.589571 10 1 0 -4.023103 0.649901 -1.912415 11 7 0 -5.722970 -0.581955 -0.224139 12 8 0 -6.235911 -0.128317 -1.324861 13 8 0 -6.521963 -1.142757 0.722610 14 1 0 -4.257909 -1.228275 1.964922 15 1 0 -1.884309 -0.799907 2.325834 16 1 0 0.237178 0.023144 1.566938 17 6 0 2.184736 0.608693 -0.137467 18 6 0 2.959199 0.975523 0.972976 19 6 0 4.258090 0.525396 1.119259 20 6 0 4.817518 -0.332226 0.156682 21 6 0 4.061361 -0.715938 -0.948160 22 6 0 2.758594 -0.236759 -1.081887 23 1 0 2.192873 -0.531926 -1.959590 24 1 0 4.473097 -1.367312 -1.711954 25 8 0 6.093345 -0.740017 0.367786 26 6 0 6.621970 -1.605073 -0.619690 27 1 0 7.625788 -1.811107 -0.257965 28 1 0 6.058603 -2.541457 -0.692119 29 1 0 6.676929 -1.123254 -1.601816 30 1 0 4.864267 0.816030 1.969616 31 1 0 2.548358 1.632780 1.730006 32 1 0 0.445155 0.898112 -1.334479 33 8 0 0.635935 2.512487 -0.034242 34 1 0 1.205292 2.972008 -0.666942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1052208 0.1017232 0.1006182 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1376.4399410015 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.48D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.40D-07 NBFU= 621 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/237266/Gau-2859778.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998982 0.045062 0.001309 0.001588 Ang= 5.17 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004770 0.000571 0.001065 Ang= 0.56 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 21756747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2362. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1463 18. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1821. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2379 2252. Error on total polarization charges = 0.02463 SCF Done: E(RB3LYP) = -935.963678323 A.U. after 15 cycles NFock= 15 Conv=0.34D-08 -V/T= 2.0044 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001772220 -0.000459442 0.004744315 2 6 0.000241111 0.001549173 0.000795264 3 6 0.000380607 0.000230378 0.000628819 4 6 -0.001755922 0.001101976 -0.001734653 5 6 0.009555174 0.001453429 0.002755687 6 6 0.025396198 0.001081884 0.033176123 7 6 0.007417667 0.001499871 0.006761282 8 6 -0.002294603 -0.000708264 0.001247188 9 1 0.000194470 -0.000528651 0.000641549 10 1 -0.000763078 0.000114408 -0.000347899 11 7 -0.015920204 -0.017263662 -0.001461977 12 8 -0.020535598 0.005116119 0.021743576 13 8 -0.001974542 0.008872163 -0.062734022 14 1 0.000009640 -0.000342276 -0.000304430 15 1 0.000045503 -0.000143581 -0.000453867 16 1 0.000235924 -0.001284657 -0.000091388 17 6 0.000920901 0.001013652 0.000293571 18 6 0.000813279 -0.001006131 -0.000181219 19 6 -0.000848981 0.006225617 -0.001919660 20 6 0.004662307 -0.008351078 0.004531268 21 6 0.002054010 0.000137423 -0.000088398 22 6 0.000974673 -0.000317784 -0.001256500 23 1 0.000438703 -0.000817692 0.000862654 24 1 0.000905922 -0.003733663 0.002053900 25 8 0.003220054 -0.002167839 0.001483562 26 6 -0.012714437 0.007072966 -0.005482258 27 1 0.000519393 0.005461798 -0.002334551 28 1 -0.000298309 -0.001732200 -0.000789218 29 1 -0.000759388 -0.000529356 0.001675357 30 1 0.000550186 -0.000327914 0.000413765 31 1 0.001398169 -0.000185891 -0.000015827 32 1 -0.000990789 -0.000745204 -0.001193000 33 8 0.001073988 0.000381616 -0.003018845 34 1 -0.000379809 -0.000667187 -0.000400169 ------------------------------------------------------------------- Cartesian Forces: Max 0.062734022 RMS 0.008853909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063053062 RMS 0.007831904 Search for a local minimum. Step number 5 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Iteration 1 RMS(Cart)= 0.07393141 RMS(Int)= 0.01133134 Iteration 2 RMS(Cart)= 0.01530361 RMS(Int)= 0.00054973 Iteration 3 RMS(Cart)= 0.00058834 RMS(Int)= 0.00000054 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 2 5 4 3 DE= 6.84D-03 DEPred=-1.08D-02 R=-6.31D-01 Trust test=-6.31D-01 RLast= 5.17D-01 DXMaxT set to 2.12D-01 ITU= -1 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.74476. Iteration 1 RMS(Cart)= 0.05509763 RMS(Int)= 0.00734225 Iteration 2 RMS(Cart)= 0.00404667 RMS(Int)= 0.00627831 Iteration 3 RMS(Cart)= 0.00002274 RMS(Int)= 0.00627828 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00627828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82112 0.00114 -0.00550 0.00000 0.00484 2.82595 R2 2.86766 -0.00053 -0.00044 0.00000 -0.00034 2.86733 R3 2.06865 0.00012 -0.00014 0.00000 0.00141 2.07006 R4 2.77155 -0.00159 0.00870 0.00000 -0.00979 2.76176 R5 2.58798 0.00097 0.00313 0.00000 0.00188 2.58986 R6 2.05059 0.00005 -0.00042 0.00000 0.00044 2.05103 R7 2.74474 -0.00023 -0.00307 0.00000 0.00183 2.74657 R8 2.74397 -0.00006 -0.00268 0.00000 0.00110 2.74507 R9 2.56474 0.00076 0.00266 0.00000 -0.00101 2.56373 R10 2.04984 0.00015 -0.00014 0.00000 0.00061 2.05045 R11 2.69930 -0.00127 -0.00627 0.00000 0.00357 2.70287 R12 2.04019 0.00099 -0.00082 0.00000 0.00485 2.04504 R13 2.69567 -0.00113 -0.00627 0.00000 0.00311 2.69878 R14 2.59064 0.00728 -0.03225 0.00000 0.10250 2.69314 R15 2.56899 0.00054 0.00272 0.00000 -0.00111 2.56787 R16 2.04187 0.00043 -0.00017 0.00000 0.00279 2.04466 R17 2.04562 0.00010 -0.00031 0.00000 0.00092 2.04655 R18 2.38911 0.01766 -0.01935 0.00000 0.04126 2.43037 R19 2.40245 0.01264 -0.03200 0.00000 0.13532 2.53777 R20 2.64360 0.00088 -0.00184 0.00000 0.00520 2.64881 R21 2.63055 -0.00045 0.00095 0.00000 -0.00022 2.63033 R22 2.61984 -0.00102 0.00250 0.00000 -0.00490 2.61494 R23 2.04723 0.00009 -0.00017 0.00000 0.00003 2.04726 R24 2.64160 0.00226 -0.00568 0.00000 0.00846 2.65007 R25 2.04675 0.00021 -0.00022 0.00000 0.00147 2.04822 R26 2.63486 0.00048 0.00056 0.00000 -0.00243 2.63242 R27 2.55911 0.00945 0.01298 0.00000 0.01624 2.57535 R28 2.63639 0.00028 -0.00032 0.00000 -0.00146 2.63493 R29 2.04144 0.00035 -0.00234 0.00000 0.00655 2.04799 R30 2.05023 0.00005 -0.00011 0.00000 0.00028 2.05051 R31 2.68587 0.00416 0.01042 0.00000 -0.00106 2.68482 R32 2.05387 0.00052 0.00026 0.00000 -0.00002 2.05385 R33 2.06533 0.00006 -0.00167 0.00000 0.00261 2.06794 R34 2.06532 0.00014 -0.00174 0.00000 0.00281 2.06813 R35 1.82742 0.00036 -0.00001 0.00000 0.00047 1.82789 A1 1.95906 0.00013 0.00115 0.00000 -0.00031 1.95875 A2 1.91699 0.00006 0.00391 0.00000 -0.00313 1.91386 A3 1.89661 -0.00010 0.01255 0.00000 -0.01372 1.88290 A4 1.88055 -0.00023 -0.00361 0.00000 0.00478 1.88534 A5 1.93574 0.00013 -0.00362 0.00000 0.00395 1.93968 A6 1.87297 0.00001 -0.01124 0.00000 0.00894 1.88191 A7 2.18612 0.00031 -0.00085 0.00000 -0.00137 2.18476 A8 2.03671 -0.00039 0.00169 0.00000 -0.00042 2.03629 A9 2.06013 0.00008 -0.00181 0.00000 0.00182 2.06195 A10 2.10772 -0.00018 -0.00006 0.00000 0.00000 2.10772 A11 2.16614 0.00060 -0.00030 0.00000 -0.00072 2.16543 A12 2.00932 -0.00042 0.00036 0.00000 0.00072 2.01004 A13 2.14157 -0.00018 -0.00099 0.00000 0.00002 2.14159 A14 2.05732 0.00007 0.00046 0.00000 0.00259 2.05991 A15 2.08428 0.00011 0.00051 0.00000 -0.00262 2.08166 A16 2.10617 0.00032 -0.00121 0.00000 0.00010 2.10628 A17 2.10725 -0.00036 -0.00147 0.00000 -0.00138 2.10587 A18 2.06977 0.00004 0.00269 0.00000 0.00125 2.07102 A19 2.06224 0.00012 0.00403 0.00000 -0.00138 2.06085 A20 2.11877 -0.00165 -0.00098 0.00000 -0.00435 2.11442 A21 2.10217 0.00153 -0.00313 0.00000 0.00562 2.10779 A22 2.11638 -0.00004 -0.00250 0.00000 0.00107 2.11745 A23 2.06696 -0.00008 0.00555 0.00000 -0.00380 2.06316 A24 2.09978 0.00013 -0.00310 0.00000 0.00280 2.10258 A25 2.13051 0.00020 0.00014 0.00000 -0.00061 2.12990 A26 2.07758 0.00012 -0.00013 0.00000 0.00307 2.08065 A27 2.07494 -0.00032 -0.00019 0.00000 -0.00238 2.07256 A28 2.07624 0.00876 0.03971 0.00000 -0.04276 2.03348 A29 2.06962 0.00835 0.00077 0.00000 0.02885 2.09847 A30 2.06171 0.00043 0.01507 0.00000 0.00251 2.06421 A31 2.12010 -0.00020 -0.00122 0.00000 0.00050 2.12059 A32 2.10473 0.00026 0.00106 0.00000 -0.00103 2.10370 A33 2.05804 -0.00005 0.00014 0.00000 0.00056 2.05860 A34 2.11379 0.00004 -0.00016 0.00000 0.00070 2.11448 A35 2.08679 0.00005 -0.00424 0.00000 0.00616 2.09295 A36 2.08256 -0.00009 0.00442 0.00000 -0.00687 2.07569 A37 2.09837 0.00059 0.00030 0.00000 -0.00336 2.09501 A38 2.10867 -0.00008 -0.00418 0.00000 0.00611 2.11477 A39 2.07615 -0.00051 0.00387 0.00000 -0.00275 2.07340 A40 2.08671 -0.00134 0.00028 0.00000 0.00262 2.08934 A41 2.01490 0.00288 -0.00373 0.00000 0.02054 2.03544 A42 2.18157 -0.00154 0.00345 0.00000 -0.02317 2.15840 A43 2.08273 0.00064 0.00074 0.00000 -0.00069 2.08204 A44 2.11759 -0.00048 -0.00046 0.00000 -0.00293 2.11466 A45 2.08284 -0.00015 -0.00026 0.00000 0.00360 2.08643 A46 2.12672 0.00012 -0.00137 0.00000 0.00015 2.12687 A47 2.08512 0.00001 -0.00311 0.00000 0.00535 2.09047 A48 2.07134 -0.00014 0.00443 0.00000 -0.00550 2.06583 A49 2.06148 0.00248 0.01386 0.00000 -0.03604 2.02544 A50 1.84011 0.00200 0.01440 0.00000 -0.02421 1.81591 A51 1.94406 -0.00048 -0.00656 0.00000 0.00644 1.95050 A52 1.94403 -0.00055 -0.00622 0.00000 0.00560 1.94963 A53 1.91034 -0.00040 0.00059 0.00000 0.00272 1.91306 A54 1.91015 -0.00034 0.00043 0.00000 0.00322 1.91337 A55 1.91359 -0.00016 -0.00204 0.00000 0.00507 1.91866 A56 1.87240 0.00046 -0.00183 0.00000 0.00022 1.87262 D1 -2.65268 0.00023 0.00698 0.00000 -0.00137 -2.65405 D2 0.46626 0.00041 -0.02120 0.00000 0.00017 0.46643 D3 -0.56098 0.00007 0.00583 0.00000 0.00233 -0.55865 D4 2.55795 0.00025 -0.02235 0.00000 0.00388 2.56183 D5 1.48309 0.00006 0.00182 0.00000 0.00345 1.48654 D6 -1.68117 0.00024 -0.02637 0.00000 0.00500 -1.67617 D7 -1.29877 0.00015 -0.03055 0.00000 -0.01663 -1.31540 D8 1.81493 0.00026 -0.03143 0.00000 -0.01536 1.79957 D9 2.87163 0.00015 -0.03371 0.00000 -0.01574 2.85589 D10 -0.29786 0.00025 -0.03458 0.00000 -0.01447 -0.31233 D11 0.82647 0.00020 -0.01615 0.00000 -0.03168 0.79479 D12 -2.34302 0.00031 -0.01702 0.00000 -0.03042 -2.37343 D13 -3.10226 -0.00010 0.05372 0.00000 0.06558 -3.03669 D14 1.01953 -0.00027 0.04600 0.00000 0.07274 1.09227 D15 -1.03027 -0.00007 0.05877 0.00000 0.05936 -0.97091 D16 -3.16068 -0.00015 -0.04849 0.00000 0.00319 3.12570 D17 -0.02336 0.00006 -0.04560 0.00000 0.00714 -0.01622 D18 0.00385 -0.00033 -0.02007 0.00000 0.00165 0.00550 D19 -3.14202 -0.00011 -0.01718 0.00000 0.00560 -3.13641 D20 -3.12699 0.00011 0.00650 0.00000 0.00356 -3.12342 D21 0.00793 -0.00002 0.00397 0.00000 0.00235 0.01027 D22 0.01851 -0.00009 0.00386 0.00000 -0.00005 0.01846 D23 -3.12976 -0.00022 0.00133 0.00000 -0.00127 -3.13103 D24 3.12502 -0.00016 -0.01087 0.00000 -0.00234 3.12268 D25 -0.03564 0.00018 -0.01918 0.00000 0.00320 -0.03243 D26 -0.02063 0.00005 -0.00813 0.00000 0.00141 -0.01922 D27 3.10190 0.00039 -0.01645 0.00000 0.00696 3.10886 D28 -0.00669 0.00067 0.00294 0.00000 0.00543 -0.00126 D29 3.13435 0.00003 0.00130 0.00000 -0.00030 3.13404 D30 -3.14151 0.00080 0.00551 0.00000 0.00664 -3.13487 D31 -0.00047 0.00017 0.00387 0.00000 0.00091 0.00044 D32 -0.00425 -0.00118 -0.00585 0.00000 -0.01173 -0.01597 D33 3.14218 -0.00000 0.00288 0.00000 0.00054 -3.14046 D34 3.13789 -0.00056 -0.00424 0.00000 -0.00611 3.13178 D35 0.00113 0.00062 0.00449 0.00000 0.00616 0.00729 D36 0.00204 0.00115 0.00164 0.00000 0.01315 0.01519 D37 -3.12715 0.00045 0.00622 0.00000 0.00454 -3.12261 D38 -3.14433 -0.00002 -0.00698 0.00000 0.00090 3.13975 D39 0.00966 -0.00072 -0.00240 0.00000 -0.00771 0.00195 D40 3.36053 -0.02367 -0.17671 0.00000 -0.44316 2.91737 D41 -0.19625 0.02215 0.16890 0.00000 0.41540 0.21915 D42 0.22387 -0.02246 -0.16785 0.00000 -0.43054 -0.20666 D43 -3.33290 0.02336 0.17776 0.00000 0.42802 -2.90488 D44 0.01107 -0.00060 0.00554 0.00000 -0.00817 0.00290 D45 -3.11149 -0.00094 0.01384 0.00000 -0.01375 -3.12523 D46 3.14003 0.00012 0.00096 0.00000 0.00059 3.14062 D47 0.01747 -0.00023 0.00926 0.00000 -0.00499 0.01248 D48 3.11338 0.00002 -0.01221 0.00000 0.00398 3.11736 D49 -0.03876 0.00008 -0.01025 0.00000 0.00266 -0.03610 D50 -0.00104 -0.00009 -0.01137 0.00000 0.00277 0.00173 D51 3.13001 -0.00002 -0.00942 0.00000 0.00145 3.13146 D52 -3.10947 -0.00003 0.00528 0.00000 -0.00211 -3.11157 D53 0.03262 -0.00005 -0.00367 0.00000 0.00102 0.03364 D54 0.00520 0.00006 0.00441 0.00000 -0.00089 0.00432 D55 -3.13590 0.00005 -0.00454 0.00000 0.00224 -3.13365 D56 -0.00363 0.00005 0.01112 0.00000 -0.00308 -0.00671 D57 3.13841 0.00001 0.00733 0.00000 -0.00266 3.13574 D58 3.14848 -0.00001 0.00921 0.00000 -0.00186 -3.13656 D59 0.00733 -0.00005 0.00542 0.00000 -0.00144 0.00589 D60 0.00422 0.00000 -0.00359 0.00000 0.00148 0.00570 D61 -3.14022 -0.00006 -0.00464 0.00000 0.00005 -3.14017 D62 -3.13780 0.00005 0.00015 0.00000 0.00107 -3.13673 D63 0.00095 -0.00002 -0.00090 0.00000 -0.00036 0.00059 D64 -0.00017 -0.00003 -0.00325 0.00000 0.00036 0.00018 D65 3.13278 -0.00001 0.00258 0.00000 -0.00171 3.13107 D66 -3.13863 0.00003 -0.00207 0.00000 0.00182 -3.13681 D67 -0.00567 0.00005 0.00376 0.00000 -0.00025 -0.00593 D68 3.14182 -0.00006 0.00054 0.00000 -0.00249 3.13932 D69 -0.00280 -0.00013 -0.00059 0.00000 -0.00394 -0.00673 D70 -0.00463 -0.00001 0.00280 0.00000 -0.00064 -0.00527 D71 3.13647 0.00001 0.01173 0.00000 -0.00372 3.13275 D72 -3.13776 -0.00002 -0.00291 0.00000 0.00143 -3.13633 D73 0.00334 -0.00001 0.00602 0.00000 -0.00166 0.00169 D74 -3.12688 -0.00009 -0.00775 0.00000 -0.01360 -3.14048 D75 -1.05639 0.00037 -0.00195 0.00000 -0.02138 -1.07778 D76 1.08605 -0.00058 -0.01353 0.00000 -0.00600 1.08005 Item Value Threshold Converged? Maximum Force 0.063053 0.000450 NO RMS Force 0.007832 0.000300 NO Maximum Displacement 0.309890 0.001800 NO RMS Displacement 0.055497 0.001200 NO Predicted change in Energy=-1.233445D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004677 0.073554 0.011772 2 6 0 0.024853 0.075409 1.506910 3 6 0 1.160398 0.067896 2.274202 4 6 0 1.077422 0.090393 3.725078 5 6 0 2.175310 0.104678 4.521938 6 6 0 3.488542 0.096496 3.955283 7 6 0 3.606539 0.052828 2.532704 8 6 0 2.508072 0.037449 1.732931 9 1 0 2.645695 -0.011413 0.659838 10 1 0 4.598941 0.028471 2.102307 11 7 0 4.648622 0.109974 4.782978 12 8 0 5.767787 -0.154374 4.207105 13 8 0 4.541346 -0.121801 6.101398 14 1 0 2.074986 0.128347 5.599205 15 1 0 0.092070 0.103382 4.179218 16 1 0 -0.934815 0.103840 2.013105 17 6 0 -1.251675 0.740211 -0.538533 18 6 0 -2.497858 0.099133 -0.510700 19 6 0 -3.635658 0.725036 -0.988681 20 6 0 -3.556425 2.026323 -1.505376 21 6 0 -2.327541 2.681361 -1.541032 22 6 0 -1.192639 2.029160 -1.060589 23 1 0 -0.241810 2.550226 -1.103251 24 1 0 -2.237639 3.683332 -1.944126 25 8 0 -4.719183 2.576558 -1.955378 26 6 0 -4.625466 3.896111 -2.473558 27 1 0 -5.643573 4.136664 -2.768232 28 1 0 -4.285252 4.606840 -1.714201 29 1 0 -3.969087 3.941861 -3.348089 30 1 0 -4.598461 0.227530 -0.972227 31 1 0 -2.578759 -0.908027 -0.119854 32 1 0 0.866747 0.613242 -0.374655 33 8 0 0.093015 -1.313776 -0.437276 34 1 0 0.169775 -1.299209 -1.401392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495431 0.000000 3 C 2.544803 1.370495 0.000000 4 C 3.867798 2.455279 1.453420 0.000000 5 C 5.009482 3.703474 2.466519 1.356668 0.000000 6 C 5.268244 4.241712 2.871778 2.422093 1.430295 7 C 4.404136 3.725753 2.459808 2.796355 2.451154 8 C 3.045916 2.493773 1.452628 2.453204 2.809592 9 H 2.729776 2.755700 2.195124 3.444639 3.892372 10 H 5.056250 4.612915 3.443062 3.877927 3.425553 11 N 6.664753 5.666839 4.296910 3.724649 2.487055 12 O 7.139616 6.350208 5.001354 4.721417 3.615539 13 O 7.601844 6.445691 5.110208 4.206031 2.853790 14 H 5.962165 4.577415 3.449025 2.123424 1.082187 15 H 4.168676 2.673300 2.184415 1.085049 2.111243 16 H 2.207126 1.085359 2.111725 2.641994 3.995888 17 C 1.517323 2.501064 3.765844 4.901564 6.144631 18 C 2.547466 3.230384 4.597771 5.542970 6.867749 19 C 3.822218 4.477647 5.837841 6.695925 8.032379 20 C 4.327812 5.070057 6.353666 7.251069 8.536628 21 C 3.821983 4.649160 5.792403 6.785190 7.979635 22 C 2.526976 3.448402 4.528153 5.640443 6.797890 23 H 2.726428 3.606766 4.419880 5.577087 6.592869 24 H 4.673559 5.481389 6.512474 7.485900 8.607605 25 O 5.688697 6.383499 7.664999 8.488182 9.777518 26 C 6.491571 7.215771 8.406704 9.242808 10.467210 27 H 7.485615 8.179345 9.395480 10.183671 11.425342 28 H 6.469389 7.034659 8.134155 8.873687 10.044787 29 H 6.478349 7.380516 8.539870 9.504249 10.696491 30 H 4.700512 5.248265 6.612809 7.368794 8.722667 31 H 2.758029 3.223709 4.545902 5.398889 6.721085 32 H 1.095431 2.130337 2.720308 4.138304 5.093878 33 O 1.461462 2.390468 3.224971 4.501771 5.562533 34 H 1.977863 3.220061 4.044787 5.388461 6.409283 6 7 8 9 10 6 C 0.000000 7 C 1.428132 0.000000 8 C 2.429744 1.358860 0.000000 9 H 3.403234 2.105938 1.082985 0.000000 10 H 2.161281 1.081987 2.123264 2.428472 0.000000 11 N 1.425147 2.480511 3.726929 4.585492 2.682370 12 O 2.306795 2.741814 4.096836 4.727684 2.414500 13 O 2.400387 3.693228 4.821106 5.763355 4.002328 14 H 2.168326 3.428526 3.891516 4.974193 4.313771 15 H 3.403854 3.881373 3.438856 4.349737 4.962969 16 H 4.830963 4.571267 3.454906 3.829447 5.534988 17 C 6.563415 5.788543 4.448497 4.146145 6.458352 18 C 7.468736 6.821152 5.486076 5.276222 7.562893 19 C 8.694370 8.080930 6.754655 6.535699 8.823152 20 C 9.120011 8.456289 7.156841 6.877994 9.138751 21 C 8.409390 7.662755 6.410325 6.068602 8.263649 22 C 7.127946 6.312665 5.046378 4.675105 6.895582 23 H 6.747228 5.853797 4.681861 4.243602 6.329906 24 H 8.969814 8.208348 7.023887 6.654225 8.744738 25 O 10.414096 9.789267 8.501995 8.232762 10.477833 26 C 11.027430 10.373012 9.136257 8.829309 10.999403 27 H 12.038445 11.416752 10.174152 9.882822 12.062690 28 H 10.626294 10.052641 8.883204 8.660389 10.698415 29 H 11.123952 10.348836 9.111245 8.686034 10.882671 30 H 9.470858 8.923961 7.606368 7.429571 9.699721 31 H 7.377531 6.798325 5.495689 5.357868 7.571948 32 H 5.088143 4.034012 2.732655 2.150586 4.517362 33 O 5.728268 4.799296 3.516832 3.068547 5.343639 34 H 6.454160 5.395967 4.132586 3.469476 5.801392 11 12 13 14 15 11 N 0.000000 12 O 1.286094 0.000000 13 O 1.342930 2.256892 0.000000 14 H 2.700031 3.956596 2.529369 0.000000 15 H 4.596384 5.681635 4.851963 2.439046 0.000000 16 H 6.232737 7.057279 6.837646 4.681840 2.397194 17 C 7.970520 8.520223 8.853860 7.008059 4.946552 18 C 8.893555 9.520653 9.660179 7.631691 5.357525 19 C 10.115317 10.779347 10.855862 8.738863 6.402311 20 C 10.513733 11.150282 11.315977 9.262299 7.023092 21 C 9.760737 10.325541 10.651106 8.768302 6.724712 22 C 8.482386 8.997996 9.423336 7.657893 5.728409 23 H 8.032362 8.463450 9.051258 7.493728 5.831209 24 H 10.268563 10.800577 11.187677 9.388210 7.465850 25 O 11.800223 12.466384 12.567824 10.451134 8.179121 26 C 12.369351 13.002207 13.179679 11.147269 8.994407 27 H 13.385227 14.045906 14.161125 12.068835 9.870766 28 H 11.926829 12.601373 12.702459 10.676865 8.612460 29 H 12.452410 12.987178 13.350417 11.451104 9.374821 30 H 10.892417 11.594413 11.562624 9.366347 6.968061 31 H 8.792561 9.431617 9.487783 7.445741 5.161230 32 H 6.415374 6.752921 7.482127 6.114079 4.647347 33 O 7.073307 7.424118 7.997669 6.515139 4.829115 34 H 7.764811 8.006474 8.762921 7.394330 5.754694 16 17 18 19 20 16 H 0.000000 17 C 2.648816 0.000000 18 C 2.968622 1.401688 0.000000 19 C 4.085481 2.426157 1.383766 0.000000 20 C 4.790458 2.810826 2.413297 1.402355 0.000000 21 C 4.605995 2.435273 2.785407 2.417326 1.393019 22 C 3.636059 1.391911 2.393947 2.770244 2.405271 23 H 4.022031 2.148229 3.383597 3.855211 3.379771 24 H 5.492703 3.407312 3.868967 3.408643 2.162725 25 O 6.015366 4.171718 3.627536 2.353012 1.362816 26 C 6.937749 5.008642 4.774575 3.638721 2.361426 27 H 7.829257 5.982995 5.594071 4.340246 3.225606 28 H 6.737599 5.053277 4.996260 4.002094 2.689585 29 H 7.258072 5.052573 4.998184 4.003241 2.689826 30 H 4.727558 3.413490 2.154536 1.083870 2.146099 31 H 2.876793 2.157112 1.083363 2.130443 3.389086 32 H 3.034224 2.128542 3.406374 4.545457 4.779098 33 O 3.011716 2.457093 2.952004 4.285301 5.061176 34 H 3.853239 2.631402 3.140853 4.330037 4.995452 21 22 23 24 25 21 C 0.000000 22 C 1.394344 0.000000 23 H 2.135211 1.085083 0.000000 24 H 1.083750 2.146846 2.444245 0.000000 25 O 2.429530 3.679240 4.557816 2.717193 0.000000 26 C 2.761463 4.155273 4.785979 2.455055 1.420744 27 H 3.823610 5.212335 5.870946 3.533420 1.987249 28 H 2.751380 4.078713 4.577374 2.257976 2.090098 29 H 2.747542 4.074279 4.568210 2.244073 2.089579 30 H 3.391445 3.853999 4.938876 4.296585 2.549332 31 H 3.868663 3.381328 4.288113 4.952262 4.482509 32 H 3.980079 2.591602 2.347692 4.639602 6.128288 33 O 4.799842 3.635471 3.935243 5.716085 6.371545 34 H 4.701172 3.612528 3.882839 5.560208 6.263416 26 27 28 29 30 26 C 0.000000 27 H 1.086849 0.000000 28 H 1.094306 1.782438 0.000000 29 H 1.094409 1.782719 1.792135 0.000000 30 H 3.963989 4.427101 4.452750 4.453884 0.000000 31 H 5.727885 6.469613 5.988974 5.989651 2.468851 32 H 6.734020 7.779974 6.654796 6.580753 5.511295 33 O 7.318021 8.249188 7.473517 7.252256 4.967066 34 H 7.150890 8.075394 7.404494 6.956193 5.025056 31 32 33 34 31 H 0.000000 32 H 3.775010 0.000000 33 O 2.720986 2.077494 0.000000 34 H 3.057745 2.279787 0.967276 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740536 1.109240 -0.210390 2 6 0 -0.191610 0.326109 0.658013 3 6 0 -1.523498 0.124175 0.405909 4 6 0 -2.338491 -0.672229 1.308105 5 6 0 -3.654796 -0.914357 1.086153 6 6 0 -4.309891 -0.383281 -0.069075 7 6 0 -3.543555 0.421895 -0.965727 8 6 0 -2.225286 0.666368 -0.744589 9 1 0 -1.687789 1.295366 -1.443385 10 1 0 -4.041413 0.839509 -1.830847 11 7 0 -5.692420 -0.630252 -0.311279 12 8 0 -6.252657 0.085589 -1.221084 13 8 0 -6.466147 -1.149396 0.655828 14 1 0 -4.228914 -1.518149 1.776772 15 1 0 -1.863030 -1.091653 2.188646 16 1 0 0.236153 -0.129141 1.545577 17 6 0 2.174967 0.628896 -0.092290 18 6 0 2.959423 0.933555 1.028665 19 6 0 4.257560 0.467898 1.141859 20 6 0 4.807824 -0.330280 0.128587 21 6 0 4.044454 -0.645427 -0.993219 22 6 0 2.741039 -0.159665 -1.089862 23 1 0 2.162808 -0.407433 -1.973981 24 1 0 4.449380 -1.252277 -1.794644 25 8 0 6.090690 -0.751940 0.312227 26 6 0 6.635003 -1.562055 -0.720222 27 1 0 7.642938 -1.782639 -0.378677 28 1 0 6.075823 -2.494892 -0.841206 29 1 0 6.678851 -1.027000 -1.673912 30 1 0 4.866204 0.707774 2.006027 31 1 0 2.553930 1.552719 1.819795 32 1 0 0.436152 1.013164 -1.258287 33 8 0 0.624092 2.517664 0.161973 34 1 0 1.155940 3.026022 -0.465988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1124393 0.1022915 0.1008231 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1378.8149982693 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.48D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.10D-07 NBFU= 621 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/237266/Gau-2859778.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 0.002088 0.000812 0.001016 Ang= 0.28 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999067 -0.043173 -0.000468 -0.000581 Ang= -4.95 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 21338667. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 2605. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2153 813. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2605. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2010 750. Error on total polarization charges = 0.02476 SCF Done: E(RB3LYP) = -935.960778269 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000855099 -0.002085886 0.000798579 2 6 0.000606380 0.001546461 0.001682026 3 6 -0.000046300 0.000540248 0.000284446 4 6 -0.001389542 0.000328370 -0.001251753 5 6 0.006596485 0.004322011 0.001666284 6 6 0.017590277 0.009505585 0.023483815 7 6 0.004856153 0.003895167 0.004320672 8 6 -0.001602158 -0.000402576 0.000805974 9 1 0.000068804 -0.000555548 0.000483829 10 1 -0.000625963 -0.000069263 0.000059940 11 7 -0.023912269 -0.062964851 0.001658339 12 8 -0.002692146 0.021469290 0.010324069 13 8 0.000217046 0.025322803 -0.041553984 14 1 0.000305907 -0.000284409 -0.000302982 15 1 -0.000014579 -0.000786341 -0.000374009 16 1 0.000099633 -0.001000177 -0.000106728 17 6 0.000455100 0.000979946 0.000049782 18 6 0.000556653 -0.000418997 0.000120460 19 6 -0.000388324 0.003606452 -0.001182988 20 6 0.001034887 -0.003964314 0.001869648 21 6 0.001321810 0.000236860 0.000010009 22 6 0.000858036 -0.000551708 -0.000352716 23 1 0.000281065 -0.000540226 0.000372873 24 1 0.000675378 -0.002672804 0.001374356 25 8 0.004209686 -0.001653439 0.001493095 26 6 -0.008580423 0.003441630 -0.003215321 27 1 0.000322508 0.003718535 -0.001472105 28 1 -0.000156664 -0.001042172 -0.000569286 29 1 -0.000607596 -0.000263633 0.001017698 30 1 0.000362982 -0.000118279 0.000127690 31 1 0.000843736 -0.000031941 0.000165291 32 1 -0.000715330 -0.000308117 -0.000303398 33 8 0.000939147 0.001335485 -0.001264834 34 1 -0.000615282 -0.000534163 -0.000218770 ------------------------------------------------------------------- Cartesian Forces: Max 0.062964851 RMS 0.009272973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045185444 RMS 0.006267232 Search for a local minimum. Step number 6 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 5 4 6 3 ITU= 0 -1 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.78993. Iteration 1 RMS(Cart)= 0.06729855 RMS(Int)= 0.00390157 Iteration 2 RMS(Cart)= 0.00445031 RMS(Int)= 0.00051958 Iteration 3 RMS(Cart)= 0.00002634 RMS(Int)= 0.00051912 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00051912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82595 0.00117 -0.00965 0.00000 -0.00965 2.81630 R2 2.86733 -0.00058 -0.00020 0.00000 -0.00020 2.86712 R3 2.07006 -0.00061 -0.00127 0.00000 -0.00127 2.06880 R4 2.76176 -0.00028 0.01696 0.00000 0.01696 2.77872 R5 2.58986 -0.00076 0.00183 0.00000 0.00183 2.59169 R6 2.05103 -0.00016 -0.00079 0.00000 -0.00079 2.05024 R7 2.74657 -0.00111 -0.00471 0.00000 -0.00470 2.74186 R8 2.74507 -0.00015 -0.00371 0.00000 -0.00371 2.74136 R9 2.56373 0.00093 0.00361 0.00000 0.00361 2.56734 R10 2.05045 -0.00015 -0.00063 0.00000 -0.00063 2.04981 R11 2.70287 -0.00524 -0.00948 0.00000 -0.00948 2.69339 R12 2.04504 -0.00034 -0.00470 0.00000 -0.00470 2.04034 R13 2.69878 -0.00506 -0.00911 0.00000 -0.00911 2.68967 R14 2.69314 -0.03881 -0.11518 0.00000 -0.11518 2.57796 R15 2.56787 0.00077 0.00376 0.00000 0.00376 2.57164 R16 2.04466 -0.00060 -0.00239 0.00000 -0.00239 2.04227 R17 2.04655 -0.00044 -0.00106 0.00000 -0.00106 2.04549 R18 2.43037 -0.01138 -0.05312 0.00000 -0.05312 2.37725 R19 2.53777 -0.04519 -0.14083 0.00000 -0.14083 2.39694 R20 2.64881 -0.00168 -0.00606 0.00000 -0.00606 2.64275 R21 2.63033 -0.00129 0.00118 0.00000 0.00118 2.63151 R22 2.61494 0.00097 0.00652 0.00000 0.00652 2.62146 R23 2.04726 0.00003 -0.00021 0.00000 -0.00021 2.04705 R24 2.65007 -0.00198 -0.01271 0.00000 -0.01271 2.63736 R25 2.04822 -0.00027 -0.00139 0.00000 -0.00139 2.04683 R26 2.63242 0.00222 0.00252 0.00000 0.00252 2.63494 R27 2.57535 0.00671 0.00094 0.00000 0.00094 2.57629 R28 2.63493 0.00127 0.00081 0.00000 0.00081 2.63574 R29 2.04799 -0.00293 -0.00765 0.00000 -0.00765 2.04034 R30 2.05051 -0.00003 -0.00033 0.00000 -0.00033 2.05018 R31 2.68482 0.00639 0.01189 0.00000 0.01189 2.69670 R32 2.05385 0.00092 0.00029 0.00000 0.00029 2.05413 R33 2.06794 -0.00112 -0.00383 0.00000 -0.00383 2.06411 R34 2.06813 -0.00119 -0.00406 0.00000 -0.00406 2.06407 R35 1.82789 0.00016 -0.00039 0.00000 -0.00039 1.82750 A1 1.95875 -0.00065 0.00147 0.00000 0.00147 1.96022 A2 1.91386 0.00043 0.00661 0.00000 0.00660 1.92045 A3 1.88290 0.00132 0.02414 0.00000 0.02414 1.90704 A4 1.88534 -0.00046 -0.00761 0.00000 -0.00758 1.87776 A5 1.93968 -0.00014 -0.00696 0.00000 -0.00692 1.93277 A6 1.88191 -0.00050 -0.01898 0.00000 -0.01894 1.86296 A7 2.18476 0.00110 0.00018 0.00000 0.00021 2.18497 A8 2.03629 -0.00059 0.00213 0.00000 0.00216 2.03845 A9 2.06195 -0.00050 -0.00335 0.00000 -0.00331 2.05864 A10 2.10772 -0.00075 -0.00007 0.00000 -0.00007 2.10765 A11 2.16543 0.00080 0.00025 0.00000 0.00025 2.16567 A12 2.01004 -0.00005 -0.00018 0.00000 -0.00018 2.00986 A13 2.14159 -0.00101 -0.00106 0.00000 -0.00106 2.14053 A14 2.05991 0.00014 -0.00156 0.00000 -0.00156 2.05835 A15 2.08166 0.00087 0.00261 0.00000 0.00261 2.08427 A16 2.10628 -0.00093 -0.00137 0.00000 -0.00137 2.10491 A17 2.10587 0.00075 -0.00048 0.00000 -0.00048 2.10539 A18 2.07102 0.00018 0.00186 0.00000 0.00186 2.07288 A19 2.06085 0.00413 0.00537 0.00000 0.00537 2.06622 A20 2.11442 -0.00371 0.00240 0.00000 0.00240 2.11681 A21 2.10779 -0.00040 -0.00776 0.00000 -0.00775 2.10003 A22 2.11745 -0.00243 -0.00350 0.00000 -0.00349 2.11395 A23 2.06316 0.00141 0.00889 0.00000 0.00889 2.07205 A24 2.10258 0.00101 -0.00550 0.00000 -0.00550 2.09708 A25 2.12990 0.00030 0.00063 0.00000 0.00064 2.13054 A26 2.08065 -0.00001 -0.00256 0.00000 -0.00255 2.07810 A27 2.07256 -0.00029 0.00168 0.00000 0.00169 2.07425 A28 2.03348 0.02310 0.07590 0.00000 0.07975 2.11323 A29 2.09847 -0.00439 -0.02197 0.00000 -0.01811 2.08035 A30 2.06421 -0.00173 0.01401 0.00000 0.01790 2.08211 A31 2.12059 -0.00035 -0.00169 0.00000 -0.00169 2.11891 A32 2.10370 0.00064 0.00193 0.00000 0.00193 2.10563 A33 2.05860 -0.00029 -0.00029 0.00000 -0.00029 2.05831 A34 2.11448 0.00022 -0.00072 0.00000 -0.00071 2.11377 A35 2.09295 -0.00099 -0.00936 0.00000 -0.00937 2.08358 A36 2.07569 0.00077 0.01011 0.00000 0.01010 2.08580 A37 2.09501 0.00176 0.00297 0.00000 0.00298 2.09799 A38 2.11477 -0.00119 -0.00926 0.00000 -0.00926 2.10552 A39 2.07340 -0.00057 0.00628 0.00000 0.00628 2.07968 A40 2.08934 -0.00255 -0.00178 0.00000 -0.00178 2.08756 A41 2.03544 -0.00490 -0.02018 0.00000 -0.02018 2.01526 A42 2.15840 0.00745 0.02196 0.00000 0.02196 2.18035 A43 2.08204 0.00088 0.00133 0.00000 0.00133 2.08337 A44 2.11466 0.00054 0.00183 0.00000 0.00183 2.11649 A45 2.08643 -0.00142 -0.00312 0.00000 -0.00311 2.08332 A46 2.12687 -0.00003 -0.00157 0.00000 -0.00156 2.12531 A47 2.09047 -0.00071 -0.00752 0.00000 -0.00751 2.08296 A48 2.06583 0.00074 0.00905 0.00000 0.00905 2.07489 A49 2.02544 0.01706 0.04317 0.00000 0.04317 2.06861 A50 1.81591 0.00652 0.03440 0.00000 0.03440 1.85031 A51 1.95050 -0.00159 -0.01204 0.00000 -0.01201 1.93848 A52 1.94963 -0.00132 -0.01102 0.00000 -0.01100 1.93863 A53 1.91306 -0.00147 -0.00152 0.00000 -0.00152 1.91154 A54 1.91337 -0.00157 -0.00209 0.00000 -0.00209 1.91128 A55 1.91866 -0.00032 -0.00616 0.00000 -0.00612 1.91254 A56 1.87262 0.00093 -0.00212 0.00000 -0.00212 1.87051 D1 -2.65405 0.00049 0.00849 0.00000 0.00847 -2.64558 D2 0.46643 0.00076 -0.02263 0.00000 -0.02264 0.44379 D3 -0.55865 -0.00022 0.00435 0.00000 0.00435 -0.55430 D4 2.56183 0.00005 -0.02677 0.00000 -0.02675 2.53507 D5 1.48654 0.00018 -0.00080 0.00000 -0.00080 1.48574 D6 -1.67617 0.00044 -0.03191 0.00000 -0.03191 -1.70807 D7 -1.31540 -0.00021 -0.01927 0.00000 -0.01928 -1.33468 D8 1.79957 -0.00017 -0.02120 0.00000 -0.02121 1.77836 D9 2.85589 -0.00003 -0.02332 0.00000 -0.02333 2.83256 D10 -0.31233 0.00001 -0.02525 0.00000 -0.02526 -0.33759 D11 0.79479 0.00093 0.00790 0.00000 0.00791 0.80270 D12 -2.37343 0.00098 0.00597 0.00000 0.00598 -2.36745 D13 -3.03669 -0.00070 0.00517 0.00000 0.00515 -3.03153 D14 1.09227 -0.00069 -0.00866 0.00000 -0.00869 1.08358 D15 -0.97091 0.00025 0.01544 0.00000 0.01548 -0.95542 D16 3.12570 0.00001 -0.05394 0.00000 -0.05395 3.07174 D17 -0.01622 -0.00004 -0.05401 0.00000 -0.05402 -0.07023 D18 0.00550 -0.00026 -0.02259 0.00000 -0.02258 -0.01708 D19 -3.13641 -0.00032 -0.02265 0.00000 -0.02264 3.12413 D20 -3.12342 -0.00026 0.00408 0.00000 0.00408 -3.11934 D21 0.01027 0.00010 0.00235 0.00000 0.00235 0.01263 D22 0.01846 -0.00021 0.00414 0.00000 0.00414 0.02260 D23 -3.13103 0.00015 0.00241 0.00000 0.00241 -3.12862 D24 3.12268 0.00022 -0.00968 0.00000 -0.00968 3.11300 D25 -0.03243 0.00001 -0.02288 0.00000 -0.02288 -0.05532 D26 -0.01922 0.00017 -0.00974 0.00000 -0.00974 -0.02896 D27 3.10886 -0.00004 -0.02294 0.00000 -0.02294 3.08591 D28 -0.00126 -0.00062 -0.00117 0.00000 -0.00117 -0.00244 D29 3.13404 0.00020 0.00161 0.00000 0.00161 3.13565 D30 -3.13487 -0.00098 0.00060 0.00000 0.00060 -3.13427 D31 0.00044 -0.00016 0.00338 0.00000 0.00338 0.00382 D32 -0.01597 0.00137 0.00305 0.00000 0.00305 -0.01292 D33 -3.14046 -0.00022 0.00262 0.00000 0.00262 -3.13785 D34 3.13178 0.00057 0.00033 0.00000 0.00032 3.13211 D35 0.00729 -0.00102 -0.00011 0.00000 -0.00011 0.00718 D36 0.01519 -0.00141 -0.00864 0.00000 -0.00864 0.00655 D37 -3.12261 -0.00068 0.00302 0.00000 0.00301 -3.11960 D38 3.13975 0.00014 -0.00811 0.00000 -0.00811 3.13164 D39 0.00195 0.00087 0.00355 0.00000 0.00354 0.00549 D40 2.91737 0.02128 0.16264 0.00000 0.16242 3.07978 D41 0.21915 -0.01926 -0.14900 0.00000 -0.14878 0.07037 D42 -0.20666 0.01960 0.16206 0.00000 0.16184 -0.04482 D43 -2.90488 -0.02094 -0.14957 0.00000 -0.14935 -3.05423 D44 0.00290 0.00067 0.01232 0.00000 0.01233 0.01523 D45 -3.12523 0.00088 0.02553 0.00000 0.02553 -3.09970 D46 3.14062 -0.00008 0.00055 0.00000 0.00054 3.14116 D47 0.01248 0.00013 0.01376 0.00000 0.01375 0.02623 D48 3.11736 -0.00010 -0.01609 0.00000 -0.01610 3.10126 D49 -0.03610 0.00002 -0.01298 0.00000 -0.01298 -0.04908 D50 0.00173 -0.00016 -0.01425 0.00000 -0.01426 -0.01253 D51 3.13146 -0.00004 -0.01114 0.00000 -0.01114 3.12032 D52 -3.11157 0.00003 0.00726 0.00000 0.00726 -3.10431 D53 0.03364 -0.00005 -0.00470 0.00000 -0.00472 0.02893 D54 0.00432 0.00008 0.00538 0.00000 0.00538 0.00970 D55 -3.13365 -0.00001 -0.00658 0.00000 -0.00660 -3.14025 D56 -0.00671 0.00014 0.01423 0.00000 0.01422 0.00752 D57 3.13574 0.00007 0.00988 0.00000 0.00987 -3.13757 D58 -3.13656 0.00003 0.01123 0.00000 0.01123 -3.12533 D59 0.00589 -0.00004 0.00689 0.00000 0.00688 0.01278 D60 0.00570 -0.00006 -0.00498 0.00000 -0.00497 0.00073 D61 -3.14017 -0.00005 -0.00496 0.00000 -0.00496 3.13806 D62 -3.13673 0.00001 -0.00069 0.00000 -0.00070 -3.13742 D63 0.00059 0.00001 -0.00067 0.00000 -0.00068 -0.00009 D64 0.00018 -0.00002 -0.00373 0.00000 -0.00373 -0.00355 D65 3.13107 0.00005 0.00409 0.00000 0.00408 3.13515 D66 -3.13681 0.00001 -0.00363 0.00000 -0.00363 -3.14045 D67 -0.00593 0.00008 0.00419 0.00000 0.00418 -0.00175 D68 3.13932 0.00006 0.00254 0.00000 0.00254 -3.14133 D69 -0.00673 0.00003 0.00248 0.00000 0.00248 -0.00425 D70 -0.00527 0.00001 0.00347 0.00000 0.00347 -0.00180 D71 3.13275 0.00009 0.01538 0.00000 0.01537 -3.13507 D72 -3.13633 -0.00007 -0.00422 0.00000 -0.00422 -3.14055 D73 0.00169 0.00001 0.00769 0.00000 0.00767 0.00936 D74 -3.14048 0.00005 0.00252 0.00000 0.00252 -3.13796 D75 -1.07778 0.00134 0.01482 0.00000 0.01485 -1.06292 D76 1.08005 -0.00124 -0.00961 0.00000 -0.00965 1.07041 Item Value Threshold Converged? Maximum Force 0.045185 0.000450 NO RMS Force 0.006267 0.000300 NO Maximum Displacement 0.371574 0.001800 NO RMS Displacement 0.067378 0.001200 NO Predicted change in Energy=-8.138956D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010476 0.052089 0.010632 2 6 0 0.033219 0.047458 1.500773 3 6 0 1.165940 0.035715 2.273894 4 6 0 1.078406 0.119156 3.719777 5 6 0 2.175722 0.136142 4.520617 6 6 0 3.484319 0.068272 3.959910 7 6 0 3.610114 -0.033549 2.545829 8 6 0 2.512305 -0.058234 1.742012 9 1 0 2.649061 -0.176089 0.674748 10 1 0 4.599168 -0.106141 2.116335 11 7 0 4.595540 0.079950 4.751167 12 8 0 5.745669 -0.046428 4.257446 13 8 0 4.457367 0.074827 6.012014 14 1 0 2.072926 0.204536 5.593233 15 1 0 0.091758 0.178659 4.166532 16 1 0 -0.925878 0.104501 2.004737 17 6 0 -1.227022 0.732098 -0.544460 18 6 0 -2.470979 0.093099 -0.545806 19 6 0 -3.607563 0.738037 -1.011214 20 6 0 -3.524526 2.043396 -1.497966 21 6 0 -2.292094 2.695355 -1.514566 22 6 0 -1.160907 2.032039 -1.039366 23 1 0 -0.207108 2.548927 -1.050249 24 1 0 -2.196138 3.702874 -1.890663 25 8 0 -4.698421 2.582087 -1.934325 26 6 0 -4.688303 3.914208 -2.445967 27 1 0 -5.714795 4.135308 -2.727032 28 1 0 -4.357086 4.624507 -1.685151 29 1 0 -4.044528 3.992509 -3.324860 30 1 0 -4.567894 0.237130 -1.005308 31 1 0 -2.545639 -0.925424 -0.184589 32 1 0 0.883648 0.587344 -0.376117 33 8 0 0.109450 -1.330401 -0.480393 34 1 0 0.193392 -1.286253 -1.442803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490322 0.000000 3 C 2.541205 1.371463 0.000000 4 C 3.860405 2.453881 1.450931 0.000000 5 C 5.003531 3.703733 2.465260 1.358579 0.000000 6 C 5.259719 4.237674 2.866809 2.418403 1.425280 7 C 4.403630 3.727316 2.460231 2.794820 2.446643 8 C 3.044502 2.493036 1.450663 2.449303 2.805657 9 H 2.730430 2.752257 2.191296 3.438942 3.887446 10 H 5.051249 4.609815 3.439768 3.875249 3.422332 11 N 6.595170 5.601865 4.230957 3.665452 2.431426 12 O 7.137056 6.343512 4.991507 4.701048 3.584287 13 O 7.469401 6.318634 4.980820 4.083344 2.726523 14 H 5.953350 4.575293 3.445160 2.122780 1.079699 15 H 4.158622 2.669628 2.180912 1.084714 2.114258 16 H 2.203624 1.084943 2.110184 2.637940 3.993817 17 C 1.517215 2.497982 3.762225 4.886144 6.130973 18 C 2.543408 3.234436 4.602302 5.549235 6.874760 19 C 3.821636 4.476860 5.837082 6.687570 8.025573 20 C 4.328674 5.062979 6.344934 7.219039 8.506103 21 C 3.822946 4.637964 5.777899 6.737612 7.933119 22 C 2.528801 3.437558 4.514113 5.596703 6.755807 23 H 2.721583 3.580896 4.387645 5.505404 6.521806 24 H 4.670364 5.462045 6.488078 7.419077 8.540448 25 O 5.688362 6.372807 7.654009 8.450244 9.741805 26 C 6.559677 7.267825 8.461203 9.256010 10.484365 27 H 7.546272 8.223413 9.442481 10.190113 11.435996 28 H 6.546624 7.097483 8.199687 8.891344 10.066507 29 H 6.564714 7.448368 8.611112 9.532797 10.729147 30 H 4.693383 5.242772 6.608372 7.363494 8.719083 31 H 2.743605 3.230705 4.554530 5.428528 6.749602 32 H 1.094761 2.130122 2.721496 4.127163 5.084391 33 O 1.470435 2.414399 3.250929 4.547693 5.606275 34 H 1.984210 3.235596 4.062917 5.423160 6.443230 6 7 8 9 10 6 C 0.000000 7 C 1.423312 0.000000 8 C 2.424848 1.360852 0.000000 9 H 3.398478 2.108289 1.082425 0.000000 10 H 2.161499 1.080723 2.120710 2.426104 0.000000 11 N 1.364198 2.418153 3.662510 4.524547 2.641398 12 O 2.283722 2.736858 4.096607 4.737247 2.429482 13 O 2.271122 3.569877 4.694027 5.640863 3.902457 14 H 2.162948 3.421447 3.885100 4.966719 4.308972 15 H 3.400639 3.879502 3.434161 4.342603 4.959956 16 H 4.824298 4.570236 3.452043 3.824629 5.530186 17 C 6.551851 5.790854 4.453666 4.163567 6.459641 18 C 7.467776 6.823045 5.485447 5.270391 7.557359 19 C 8.686510 8.083488 6.757743 6.543962 8.822961 20 C 9.100190 8.459851 7.166425 6.910860 9.147573 21 C 8.380836 7.666146 6.424158 6.119910 8.277761 22 C 7.101216 6.315293 5.059426 4.725449 6.907150 23 H 6.699401 5.845695 4.689266 4.308019 6.338527 24 H 8.927885 8.207063 7.036455 6.715924 8.760183 25 O 10.393196 9.795157 8.513596 8.270447 10.491882 26 C 11.073312 10.457846 9.228662 8.961378 11.101122 27 H 12.078067 11.495059 10.258817 10.005716 12.158369 28 H 10.682398 10.152584 8.992332 8.814814 10.818725 29 H 11.187093 10.453118 9.223544 8.841844 11.005408 30 H 9.461503 8.919847 7.600278 7.421441 9.690073 31 H 7.384084 6.792932 5.481478 5.318353 7.550745 32 H 5.082721 4.044366 2.748775 2.191764 4.527508 33 O 5.749984 4.805673 3.511581 3.019340 5.329107 34 H 6.469487 5.399301 4.126553 3.427361 5.785413 11 12 13 14 15 11 N 0.000000 12 O 1.257986 0.000000 13 O 1.268406 2.180123 0.000000 14 H 2.662364 3.916166 2.424410 0.000000 15 H 4.542642 5.659120 4.740794 2.441550 0.000000 16 H 6.166809 7.043225 6.711071 4.677620 2.390490 17 C 7.897544 8.501931 8.702393 6.988508 4.923304 18 C 8.831410 9.518614 9.539776 7.638539 5.364800 19 C 10.046344 10.763694 10.714882 8.727617 6.388031 20 C 10.432750 11.109845 11.134887 9.219435 6.974332 21 C 9.671570 10.268356 10.443745 8.705078 6.655178 22 C 8.395095 8.948577 9.225922 7.601895 5.666177 23 H 7.925762 8.387076 8.817826 7.404767 5.737796 24 H 10.166926 10.720485 10.949163 9.299030 7.371851 25 O 11.718968 12.422807 12.379787 10.400385 8.120514 26 C 12.356780 13.018838 13.035396 11.140224 8.973765 27 H 13.366840 14.057457 14.011828 12.055139 9.843392 28 H 11.925968 12.617359 12.555498 10.670336 8.590692 29 H 12.457171 13.025065 13.221485 11.458811 9.368846 30 H 10.822673 11.582166 11.433481 9.361746 6.961588 31 H 8.738931 9.447227 9.404280 7.482725 5.206450 32 H 6.350168 6.746171 7.337735 6.098693 4.629230 33 O 7.034438 7.474133 7.939169 6.565074 4.885845 34 H 7.720796 8.053434 8.695305 7.433768 5.798357 16 17 18 19 20 16 H 0.000000 17 C 2.642531 0.000000 18 C 2.982069 1.398481 0.000000 19 C 4.085189 2.425875 1.387218 0.000000 20 C 4.772968 2.811975 2.412515 1.395631 0.000000 21 C 4.578708 2.435131 2.782487 2.411414 1.394351 22 C 3.610707 1.392533 2.391522 2.767916 2.407725 23 H 3.978038 2.144042 3.377968 3.852784 3.385451 24 H 5.453072 3.402493 3.861950 3.399384 2.161642 25 O 5.990553 4.171906 3.617257 2.332944 1.363314 26 C 6.962648 5.071687 4.809159 3.648914 2.398544 27 H 7.846705 6.040329 5.623126 4.350392 3.268635 28 H 6.768967 5.123409 5.038767 4.015050 2.718516 29 H 7.297067 5.128279 5.040297 4.016900 2.721577 30 H 4.726758 3.408636 2.151497 1.083133 2.143344 31 H 2.911618 2.148403 1.083254 2.139648 3.390733 32 H 3.029189 2.122315 3.395084 4.538396 4.776048 33 O 3.050691 2.458488 2.947752 4.286769 5.061990 34 H 3.882331 2.626469 3.131467 4.327964 4.991244 21 22 23 24 25 21 C 0.000000 22 C 1.394772 0.000000 23 H 2.141075 1.084908 0.000000 24 H 1.079700 2.141985 2.448291 0.000000 25 O 2.445289 3.690191 4.577618 2.742169 0.000000 26 C 2.845158 4.238349 4.888060 2.562013 1.427033 27 H 3.906203 5.292434 5.971836 3.642453 2.018389 28 H 2.831063 4.165752 4.683316 2.358249 2.085684 29 H 2.833866 4.169196 4.688665 2.357404 2.085774 30 H 3.388433 3.851028 4.935877 4.291906 2.525655 31 H 3.865639 3.375605 4.276589 4.945097 4.471988 32 H 3.978080 2.589836 2.343504 4.635241 6.129153 33 O 4.800379 3.637617 3.933717 5.713007 6.366876 34 H 4.694251 3.606653 3.875965 5.549938 6.255836 26 27 28 29 30 26 C 0.000000 27 H 1.087001 0.000000 28 H 1.092278 1.779946 0.000000 29 H 1.092260 1.779771 1.784870 0.000000 30 H 3.951062 4.413106 4.444739 4.444897 0.000000 31 H 5.755594 6.489882 6.027832 6.024453 2.472777 32 H 6.811676 7.852026 6.743704 6.676612 5.498895 33 O 7.374810 8.297180 7.540710 7.326656 4.960871 34 H 7.202920 8.120914 7.463421 7.026195 5.018161 31 32 33 34 31 H 0.000000 32 H 3.753020 0.000000 33 O 2.702037 2.070749 0.000000 34 H 3.035719 2.263766 0.967073 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722477 1.134227 -0.200217 2 6 0 -0.202861 0.355174 0.670348 3 6 0 -1.537766 0.156394 0.426574 4 6 0 -2.332419 -0.691893 1.294984 5 6 0 -3.650785 -0.935417 1.075115 6 6 0 -4.320287 -0.352195 -0.039804 7 6 0 -3.578240 0.501312 -0.903927 8 6 0 -2.259423 0.752718 -0.681593 9 1 0 -1.740424 1.438330 -1.339027 10 1 0 -4.085587 0.962820 -1.739135 11 7 0 -5.644595 -0.583799 -0.271332 12 8 0 -6.247508 -0.015292 -1.217812 13 8 0 -6.308068 -1.269733 0.564222 14 1 0 -4.210027 -1.576782 1.739682 15 1 0 -1.840361 -1.151219 2.145574 16 1 0 0.232863 -0.127462 1.538857 17 6 0 2.155045 0.644274 -0.102060 18 6 0 2.958107 0.956446 0.999480 19 6 0 4.251414 0.466060 1.105560 20 6 0 4.778812 -0.346600 0.100961 21 6 0 3.998362 -0.662092 -1.010604 22 6 0 2.699057 -0.162563 -1.098160 23 1 0 2.096638 -0.418004 -1.963530 24 1 0 4.381431 -1.283497 -1.806133 25 8 0 6.058867 -0.770646 0.301634 26 6 0 6.662918 -1.605251 -0.685777 27 1 0 7.664718 -1.821495 -0.323551 28 1 0 6.108014 -2.538654 -0.803722 29 1 0 6.725786 -1.092653 -1.648234 30 1 0 4.865434 0.709702 1.963928 31 1 0 2.565414 1.598603 1.778495 32 1 0 0.414308 1.047798 -1.247148 33 8 0 0.634365 2.559395 0.150940 34 1 0 1.166245 3.045751 -0.493878 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0938738 0.1034813 0.1014772 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1384.7457489550 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.52D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.07D-07 NBFU= 621 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/237266/Gau-2859778.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000240 0.000153 0.000247 Ang= -0.04 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 -0.002336 -0.000658 -0.000772 Ang= -0.29 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 21338667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 923. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2521 950. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2354. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1631 171. Error on total polarization charges = 0.02448 SCF Done: E(RB3LYP) = -935.975735405 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0039 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035751 -0.003196081 -0.004388452 2 6 0.000438704 0.000998803 0.002248073 3 6 -0.001215618 -0.000322474 -0.001123994 4 6 0.000620284 -0.000127271 0.001226051 5 6 -0.001831138 0.000898970 -0.000969013 6 6 -0.002679658 0.004034215 -0.007420272 7 6 -0.002047285 0.000759664 -0.002367533 8 6 0.001209067 -0.000058808 0.000464786 9 1 0.000098387 0.000547601 -0.000187625 10 1 0.000499044 -0.000103245 0.000301014 11 7 -0.008746611 -0.017980803 0.007469000 12 8 0.014544892 0.005203223 -0.009346430 13 8 -0.000477399 0.007179676 0.010708430 14 1 -0.000048376 0.000041492 0.000794820 15 1 -0.000125281 -0.000212102 0.000082430 16 1 -0.000299612 -0.000436712 -0.000203444 17 6 0.000970086 0.001102556 -0.000034501 18 6 -0.001387012 0.000443614 0.000049037 19 6 0.002758631 -0.003945181 0.001664192 20 6 -0.000057826 0.000657096 -0.000172918 21 6 -0.000041499 -0.000303858 0.000217535 22 6 0.000151763 -0.001017253 0.000684944 23 1 -0.000066828 0.000264503 -0.000453943 24 1 -0.000099603 0.000812953 -0.000387343 25 8 -0.002187720 0.001724762 -0.001117132 26 6 0.000822260 -0.000372768 0.000344506 27 1 -0.000231672 -0.000127599 0.000010334 28 1 0.000053812 0.000473856 0.000211842 29 1 0.000220047 0.000213895 -0.000438069 30 1 -0.000355612 0.000261750 -0.000358098 31 1 -0.000461511 0.000061944 0.000275811 32 1 0.000341236 0.000440136 0.000801185 33 8 0.000219773 0.002335171 0.001640405 34 1 -0.000551973 -0.000251726 -0.000225626 ------------------------------------------------------------------- Cartesian Forces: Max 0.017980803 RMS 0.003343265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016443130 RMS 0.002159234 Search for a local minimum. Step number 7 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 5 4 6 3 7 ITU= 0 0 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00338 0.00369 0.00369 0.00580 Eigenvalues --- 0.01237 0.01461 0.01476 0.01534 0.01686 Eigenvalues --- 0.01840 0.01844 0.01917 0.01966 0.02001 Eigenvalues --- 0.02101 0.02120 0.02126 0.02135 0.02156 Eigenvalues --- 0.02173 0.02178 0.02191 0.02193 0.02206 Eigenvalues --- 0.02224 0.05741 0.06327 0.08203 0.09358 Eigenvalues --- 0.09782 0.10278 0.15233 0.15988 0.15996 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16016 0.16502 Eigenvalues --- 0.18313 0.19984 0.21867 0.22002 0.22007 Eigenvalues --- 0.22893 0.22992 0.23137 0.24118 0.24404 Eigenvalues --- 0.24962 0.24990 0.25000 0.25022 0.25366 Eigenvalues --- 0.26981 0.30604 0.31065 0.32376 0.32603 Eigenvalues --- 0.33677 0.34744 0.34801 0.34813 0.35059 Eigenvalues --- 0.35060 0.35182 0.35316 0.35342 0.35353 Eigenvalues --- 0.35443 0.35502 0.35635 0.35870 0.37405 Eigenvalues --- 0.38469 0.39229 0.42077 0.42236 0.42758 Eigenvalues --- 0.44026 0.44785 0.45858 0.46417 0.46561 Eigenvalues --- 0.46831 0.47281 0.49380 0.53531 0.55201 Eigenvalues --- 0.71739 RFO step: Lambda=-3.65555013D-03 EMin= 2.30089439D-03 Quartic linear search produced a step of -0.00215. Iteration 1 RMS(Cart)= 0.04555282 RMS(Int)= 0.00102108 Iteration 2 RMS(Cart)= 0.00124238 RMS(Int)= 0.00044009 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00044008 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81630 0.00167 -0.00001 0.00865 0.00864 2.82494 R2 2.86712 -0.00014 -0.00000 -0.00068 -0.00068 2.86644 R3 2.06880 0.00020 -0.00000 0.00008 0.00008 2.06887 R4 2.77872 -0.00245 0.00001 -0.01251 -0.01250 2.76622 R5 2.59169 -0.00037 0.00000 -0.00334 -0.00334 2.58835 R6 2.05024 0.00015 -0.00000 0.00045 0.00045 2.05070 R7 2.74186 0.00084 -0.00000 0.00335 0.00334 2.74520 R8 2.74136 0.00086 -0.00000 0.00364 0.00364 2.74500 R9 2.56734 -0.00058 0.00000 -0.00269 -0.00269 2.56465 R10 2.04981 0.00014 -0.00000 0.00026 0.00026 2.05007 R11 2.69339 0.00151 -0.00001 0.00359 0.00359 2.69697 R12 2.04034 0.00080 -0.00000 0.00255 0.00255 2.04288 R13 2.68967 0.00151 -0.00001 0.00370 0.00370 2.69337 R14 2.57796 0.00941 -0.00007 0.01731 0.01725 2.59521 R15 2.57164 -0.00055 0.00000 -0.00296 -0.00295 2.56868 R16 2.04227 0.00034 -0.00000 0.00072 0.00072 2.04299 R17 2.04549 0.00014 -0.00000 0.00021 0.00021 2.04570 R18 2.37725 0.01644 -0.00003 0.02739 0.02736 2.40461 R19 2.39694 0.01067 -0.00008 0.02255 0.02247 2.41940 R20 2.64275 0.00101 -0.00000 0.00240 0.00240 2.64514 R21 2.63151 -0.00044 0.00000 -0.00224 -0.00224 2.62927 R22 2.62146 -0.00122 0.00000 -0.00375 -0.00375 2.61771 R23 2.04705 0.00006 -0.00000 0.00029 0.00029 2.04734 R24 2.63736 0.00292 -0.00001 0.00792 0.00791 2.64527 R25 2.04683 0.00019 -0.00000 0.00050 0.00050 2.04733 R26 2.63494 0.00001 0.00000 0.00069 0.00069 2.63564 R27 2.57629 0.00221 0.00000 0.00546 0.00546 2.58175 R28 2.63574 0.00023 0.00000 0.00115 0.00116 2.63689 R29 2.04034 0.00089 -0.00000 0.00171 0.00170 2.04204 R30 2.05018 0.00007 -0.00000 0.00019 0.00019 2.05037 R31 2.69670 0.00014 0.00001 -0.00109 -0.00108 2.69562 R32 2.05413 0.00019 0.00000 0.00096 0.00096 2.05509 R33 2.06411 0.00047 -0.00000 0.00140 0.00140 2.06550 R34 2.06407 0.00050 -0.00000 0.00152 0.00152 2.06559 R35 1.82750 0.00017 -0.00000 0.00040 0.00040 1.82790 A1 1.96022 -0.00002 0.00000 -0.00096 -0.00095 1.95927 A2 1.92045 -0.00007 0.00000 -0.00251 -0.00250 1.91796 A3 1.90704 -0.00090 0.00001 -0.01038 -0.01036 1.89667 A4 1.87776 -0.00002 -0.00000 0.00055 0.00052 1.87828 A5 1.93277 0.00054 -0.00000 0.00448 0.00445 1.93721 A6 1.86296 0.00051 -0.00001 0.00957 0.00953 1.87250 A7 2.18497 0.00009 0.00000 0.00230 0.00217 2.18713 A8 2.03845 -0.00033 0.00000 -0.00295 -0.00308 2.03538 A9 2.05864 0.00026 -0.00000 0.00198 0.00185 2.06048 A10 2.10765 -0.00002 -0.00000 -0.00121 -0.00121 2.10645 A11 2.16567 0.00025 0.00000 0.00151 0.00152 2.16719 A12 2.00986 -0.00023 -0.00000 -0.00030 -0.00031 2.00954 A13 2.14053 0.00017 -0.00000 -0.00001 -0.00002 2.14051 A14 2.05835 -0.00007 -0.00000 0.00008 0.00008 2.05843 A15 2.08427 -0.00010 0.00000 -0.00004 -0.00003 2.08424 A16 2.10491 0.00040 -0.00000 0.00010 0.00010 2.10501 A17 2.10539 -0.00017 -0.00000 0.00118 0.00118 2.10657 A18 2.07288 -0.00023 0.00000 -0.00128 -0.00128 2.07160 A19 2.06622 -0.00089 0.00000 0.00032 0.00032 2.06653 A20 2.11681 -0.00070 0.00000 -0.00627 -0.00628 2.11053 A21 2.10003 0.00160 -0.00000 0.00609 0.00607 2.10610 A22 2.11395 0.00039 -0.00000 -0.00087 -0.00087 2.11308 A23 2.07205 -0.00067 0.00001 -0.00393 -0.00393 2.06812 A24 2.09708 0.00029 -0.00000 0.00489 0.00488 2.10195 A25 2.13054 0.00017 0.00000 0.00102 0.00100 2.13153 A26 2.07810 -0.00002 -0.00000 0.00090 0.00088 2.07898 A27 2.07425 -0.00014 0.00000 -0.00167 -0.00168 2.07256 A28 2.11323 -0.00381 0.00004 -0.00548 -0.00872 2.10451 A29 2.08035 0.00365 -0.00002 0.01797 0.01467 2.09502 A30 2.08211 0.00180 -0.00000 0.00468 0.00140 2.08350 A31 2.11891 0.00005 -0.00000 0.00073 0.00073 2.11964 A32 2.10563 -0.00008 0.00000 0.00008 0.00008 2.10571 A33 2.05831 0.00003 -0.00000 -0.00073 -0.00073 2.05758 A34 2.11377 0.00003 -0.00000 0.00033 0.00032 2.11409 A35 2.08358 0.00039 -0.00001 0.00375 0.00375 2.08733 A36 2.08580 -0.00042 0.00001 -0.00408 -0.00407 2.08173 A37 2.09799 0.00019 0.00000 0.00199 0.00199 2.09997 A38 2.10552 0.00042 -0.00001 0.00358 0.00358 2.10910 A39 2.07968 -0.00061 0.00000 -0.00557 -0.00557 2.07411 A40 2.08756 -0.00081 -0.00000 -0.00435 -0.00435 2.08321 A41 2.01526 0.00275 -0.00001 0.00692 0.00691 2.02217 A42 2.18035 -0.00194 0.00001 -0.00258 -0.00256 2.17779 A43 2.08337 0.00026 0.00000 0.00141 0.00142 2.08478 A44 2.11649 -0.00032 0.00000 -0.00035 -0.00036 2.11613 A45 2.08332 0.00006 -0.00000 -0.00107 -0.00108 2.08224 A46 2.12531 0.00030 -0.00000 0.00140 0.00139 2.12670 A47 2.08296 0.00029 -0.00000 0.00288 0.00287 2.08582 A48 2.07489 -0.00058 0.00001 -0.00423 -0.00423 2.07066 A49 2.06861 -0.00153 0.00002 0.00088 0.00091 2.06952 A50 1.85031 -0.00043 0.00002 -0.00130 -0.00128 1.84903 A51 1.93848 0.00034 -0.00001 0.00265 0.00264 1.94113 A52 1.93863 0.00031 -0.00001 0.00247 0.00246 1.94109 A53 1.91154 -0.00007 -0.00000 -0.00174 -0.00174 1.90980 A54 1.91128 -0.00004 -0.00000 -0.00145 -0.00145 1.90984 A55 1.91254 -0.00012 -0.00000 -0.00076 -0.00076 1.91178 A56 1.87051 0.00043 -0.00000 0.00439 0.00439 1.87490 D1 -2.64558 0.00001 0.00000 0.00265 0.00268 -2.64289 D2 0.44379 0.00054 -0.00001 0.03349 0.03347 0.47727 D3 -0.55430 -0.00008 0.00000 0.00101 0.00102 -0.55328 D4 2.53507 0.00045 -0.00002 0.03185 0.03181 2.56688 D5 1.48574 -0.00003 -0.00000 0.00506 0.00507 1.49081 D6 -1.70807 0.00050 -0.00002 0.03589 0.03586 -1.67221 D7 -1.33468 0.00046 -0.00001 0.03273 0.03272 -1.30196 D8 1.77836 0.00050 -0.00001 0.03637 0.03637 1.81473 D9 2.83256 0.00058 -0.00001 0.03608 0.03607 2.86863 D10 -0.33759 0.00061 -0.00001 0.03973 0.03972 -0.29787 D11 0.80270 -0.00032 0.00000 0.02188 0.02187 0.82457 D12 -2.36745 -0.00029 0.00000 0.02552 0.02552 -2.34193 D13 -3.03153 -0.00034 0.00000 -0.04890 -0.04888 -3.08041 D14 1.08358 -0.00006 -0.00000 -0.04351 -0.04349 1.04010 D15 -0.95542 -0.00062 0.00001 -0.05205 -0.05208 -1.00750 D16 3.07174 0.00085 -0.00003 0.03825 0.03824 3.10999 D17 -0.07023 0.00086 -0.00003 0.04053 0.04052 -0.02971 D18 -0.01708 0.00033 -0.00001 0.00722 0.00719 -0.00989 D19 3.12413 0.00034 -0.00001 0.00950 0.00946 3.13359 D20 -3.11934 -0.00009 0.00000 -0.00517 -0.00517 -3.12451 D21 0.01263 0.00001 0.00000 -0.00111 -0.00110 0.01153 D22 0.02260 -0.00010 0.00000 -0.00725 -0.00725 0.01535 D23 -3.12862 0.00000 0.00000 -0.00319 -0.00318 -3.13180 D24 3.11300 0.00018 -0.00001 0.00800 0.00799 3.12099 D25 -0.05532 0.00033 -0.00001 0.01907 0.01907 -0.03624 D26 -0.02896 0.00019 -0.00001 0.01016 0.01016 -0.01880 D27 3.08591 0.00034 -0.00001 0.02123 0.02124 3.10715 D28 -0.00244 -0.00019 -0.00000 0.00017 0.00017 -0.00226 D29 3.13565 0.00001 0.00000 0.00171 0.00172 3.13738 D30 -3.13427 -0.00029 0.00000 -0.00395 -0.00395 -3.13822 D31 0.00382 -0.00010 0.00000 -0.00242 -0.00240 0.00142 D32 -0.01292 0.00039 0.00000 0.00451 0.00451 -0.00842 D33 -3.13785 -0.00012 0.00000 -0.00573 -0.00569 3.13965 D34 3.13211 0.00020 0.00000 0.00299 0.00298 3.13509 D35 0.00718 -0.00031 -0.00000 -0.00724 -0.00721 -0.00002 D36 0.00655 -0.00031 -0.00000 -0.00159 -0.00160 0.00495 D37 -3.11960 -0.00027 0.00000 -0.00790 -0.00789 -3.12750 D38 3.13164 0.00018 -0.00000 0.00842 0.00845 3.14009 D39 0.00549 0.00022 0.00000 0.00211 0.00215 0.00764 D40 3.07978 0.00735 0.00009 0.05442 0.05448 3.13427 D41 0.07037 -0.00719 -0.00009 -0.09659 -0.09665 -0.02628 D42 -0.04482 0.00685 0.00009 0.04405 0.04412 -0.00070 D43 -3.05423 -0.00769 -0.00009 -0.10696 -0.10702 3.12193 D44 0.01523 0.00001 0.00001 -0.00603 -0.00602 0.00921 D45 -3.09970 -0.00015 0.00001 -0.01712 -0.01710 -3.11680 D46 3.14116 -0.00004 0.00000 0.00029 0.00032 3.14148 D47 0.02623 -0.00019 0.00001 -0.01079 -0.01076 0.01547 D48 3.10126 0.00025 -0.00001 0.01046 0.01046 3.11171 D49 -0.04908 0.00019 -0.00001 0.01022 0.01021 -0.03886 D50 -0.01253 0.00022 -0.00001 0.00690 0.00689 -0.00563 D51 3.12032 0.00016 -0.00001 0.00666 0.00665 3.12698 D52 -3.10431 -0.00011 0.00000 -0.00517 -0.00517 -3.10948 D53 0.02893 0.00008 -0.00000 0.00191 0.00192 0.03085 D54 0.00970 -0.00008 0.00000 -0.00163 -0.00163 0.00807 D55 -3.14025 0.00011 -0.00000 0.00546 0.00547 -3.13479 D56 0.00752 -0.00022 0.00001 -0.00783 -0.00783 -0.00031 D57 -3.13757 -0.00017 0.00001 -0.00594 -0.00593 3.13969 D58 -3.12533 -0.00017 0.00001 -0.00763 -0.00763 -3.13295 D59 0.01278 -0.00011 0.00000 -0.00573 -0.00573 0.00705 D60 0.00073 0.00008 -0.00000 0.00332 0.00332 0.00405 D61 3.13806 0.00006 -0.00000 0.00217 0.00216 3.14022 D62 -3.13742 0.00002 -0.00000 0.00143 0.00144 -3.13599 D63 -0.00009 0.00000 -0.00000 0.00028 0.00028 0.00019 D64 -0.00355 0.00006 -0.00000 0.00184 0.00185 -0.00170 D65 3.13515 -0.00007 0.00000 -0.00273 -0.00272 3.13243 D66 -3.14045 0.00007 -0.00000 0.00309 0.00309 -3.13736 D67 -0.00175 -0.00006 0.00000 -0.00148 -0.00148 -0.00323 D68 -3.14133 -0.00004 0.00000 -0.00751 -0.00751 3.13435 D69 -0.00425 -0.00006 0.00000 -0.00874 -0.00874 -0.01299 D70 -0.00180 -0.00006 0.00000 -0.00269 -0.00268 -0.00448 D71 -3.13507 -0.00025 0.00001 -0.00977 -0.00975 3.13836 D72 -3.14055 0.00007 -0.00000 0.00180 0.00180 -3.13876 D73 0.00936 -0.00012 0.00000 -0.00529 -0.00527 0.00409 D74 -3.13796 -0.00001 0.00000 -0.00418 -0.00418 3.14104 D75 -1.06292 -0.00017 0.00001 -0.00561 -0.00560 -1.06852 D76 1.07041 0.00013 -0.00001 -0.00300 -0.00300 1.06741 Item Value Threshold Converged? Maximum Force 0.016443 0.000450 NO RMS Force 0.002159 0.000300 NO Maximum Displacement 0.209866 0.001800 NO RMS Displacement 0.045717 0.001200 NO Predicted change in Energy=-1.917148D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008328 0.051220 0.007871 2 6 0 0.036056 0.040814 1.502473 3 6 0 1.168201 0.028314 2.273293 4 6 0 1.078600 0.058441 3.722912 5 6 0 2.174043 0.066941 4.524035 6 6 0 3.485626 0.043392 3.961870 7 6 0 3.614467 0.000298 2.543091 8 6 0 2.518432 -0.012348 1.739216 9 1 0 2.659467 -0.068884 0.667394 10 1 0 4.607167 -0.030970 2.116065 11 7 0 4.598600 0.054105 4.766355 12 8 0 5.764880 0.024942 4.258314 13 8 0 4.469123 0.114712 6.038643 14 1 0 2.070828 0.093480 5.599817 15 1 0 0.090743 0.079907 4.170777 16 1 0 -0.924546 0.064283 2.006768 17 6 0 -1.230661 0.734327 -0.539045 18 6 0 -2.483795 0.111695 -0.503173 19 6 0 -3.617000 0.755486 -0.972487 20 6 0 -3.528378 2.051111 -1.494968 21 6 0 -2.287302 2.685673 -1.542927 22 6 0 -1.157197 2.019199 -1.067774 23 1 0 -0.197878 2.523974 -1.114171 24 1 0 -2.182517 3.682112 -1.947679 25 8 0 -4.700949 2.598501 -1.933095 26 6 0 -4.678705 3.920486 -2.468493 27 1 0 -5.704791 4.146356 -2.749215 28 1 0 -4.338279 4.643577 -1.722881 29 1 0 -4.038739 3.978438 -3.352731 30 1 0 -4.584372 0.268516 -0.944112 31 1 0 -2.570496 -0.894023 -0.109751 32 1 0 0.880596 0.589288 -0.377123 33 8 0 0.101600 -1.328494 -0.472187 34 1 0 0.138450 -1.297165 -1.438259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494896 0.000000 3 C 2.545185 1.369698 0.000000 4 C 3.866144 2.453071 1.452698 0.000000 5 C 5.008624 3.701555 2.465573 1.357154 0.000000 6 C 5.265527 4.236529 2.867399 2.418906 1.427178 7 C 4.408421 3.726869 2.461258 2.797495 2.450184 8 C 3.049954 2.494206 1.452590 2.452179 2.807153 9 H 2.734581 2.755299 2.193680 3.442607 3.889443 10 H 5.059700 4.612668 3.443069 3.878239 3.424617 11 N 6.611640 5.609805 4.240715 3.671402 2.436670 12 O 7.155756 6.357227 5.006973 4.716884 3.600900 13 O 7.501529 6.343057 5.008134 4.106266 2.750220 14 H 5.960332 4.575073 3.447426 2.123326 1.081047 15 H 4.163821 2.669151 2.182664 1.084852 2.113078 16 H 2.205905 1.085182 2.109957 2.637760 3.992229 17 C 1.516854 2.500666 3.763275 4.894261 6.137768 18 C 2.544700 3.221380 4.588332 5.527503 6.853487 19 C 3.821007 4.470012 5.827694 6.676924 8.013865 20 C 4.332017 5.072587 6.352114 7.240252 8.525429 21 C 3.822986 4.654861 5.793581 6.779432 7.973041 22 C 2.527528 3.456014 4.531427 5.638620 6.795352 23 H 2.723235 3.614918 4.423732 5.577242 6.591843 24 H 4.669834 5.484949 6.511079 7.478067 8.598381 25 O 5.695021 6.386243 7.664625 8.476173 9.765697 26 C 6.562916 7.283501 8.474659 9.294915 10.521663 27 H 7.550588 8.239518 9.456314 10.228092 11.472481 28 H 6.555778 7.122018 8.221398 8.945542 10.118295 29 H 6.564711 7.462027 8.623679 9.571743 10.767632 30 H 4.695357 5.233161 6.595565 7.341287 8.695828 31 H 2.749118 3.204263 4.528516 5.377025 6.701200 32 H 1.094801 2.132359 2.724356 4.138997 5.095803 33 O 1.463819 2.403868 3.242873 4.525149 5.586098 34 H 1.981506 3.232426 4.073438 5.418417 6.446191 6 7 8 9 10 6 C 0.000000 7 C 1.425268 0.000000 8 C 2.424616 1.359289 0.000000 9 H 3.398340 2.105955 1.082538 0.000000 10 H 2.161105 1.081102 2.122540 2.427678 0.000000 11 N 1.373325 2.431937 3.673566 4.536171 2.651669 12 O 2.298525 2.750795 4.109339 4.748378 2.435704 13 O 2.298986 3.600335 4.722966 5.670879 3.927708 14 H 2.164956 3.425650 3.887903 4.970075 4.311035 15 H 3.401501 3.882310 3.437248 4.346743 4.963086 16 H 4.824156 4.571036 3.454208 3.828420 5.533612 17 C 6.555837 5.789096 4.450135 4.151354 6.458756 18 C 7.454882 6.817693 5.483245 5.277877 7.560589 19 C 8.677687 8.076120 6.751773 6.539330 8.820124 20 C 9.110668 8.457658 7.161126 6.889094 9.141210 21 C 8.403043 7.664049 6.414582 6.078126 8.264507 22 C 7.124390 6.315305 5.051399 4.683783 6.896950 23 H 6.744455 5.854782 4.685412 4.249859 6.328556 24 H 8.960519 8.205351 7.024326 6.659834 8.740756 25 O 10.406690 9.794541 8.510104 8.249436 10.485744 26 C 11.092237 10.452776 9.217959 8.921750 11.084205 27 H 12.096972 11.491165 10.249987 9.970069 12.143207 28 H 10.709416 10.149124 8.982107 8.768646 10.798607 29 H 11.207321 10.447864 9.211449 8.798192 10.987938 30 H 9.446915 8.913668 7.597957 7.428592 9.692201 31 H 7.357545 6.789046 5.485729 5.351385 7.564256 32 H 5.090289 4.043341 2.742876 2.165315 4.526372 33 O 5.744089 4.816411 3.530385 3.070496 5.355628 34 H 6.493233 5.442173 4.172699 3.506847 5.848581 11 12 13 14 15 11 N 0.000000 12 O 1.272464 0.000000 13 O 1.280294 2.203773 0.000000 14 H 2.661923 3.930692 2.438203 0.000000 15 H 4.547104 5.675078 4.760288 2.441941 0.000000 16 H 6.174185 7.058287 6.734257 4.677940 2.390396 17 C 7.911401 8.512078 8.725677 6.999725 4.935261 18 C 8.827886 9.524701 9.546645 7.615209 5.336204 19 C 10.046011 10.766366 10.721563 8.716928 6.376279 20 C 10.451793 11.116216 11.156386 9.247670 7.006022 21 C 9.702980 10.274800 10.475653 8.759654 6.715022 22 C 8.427803 8.958762 9.261949 7.654104 5.723690 23 H 7.980416 8.406142 8.874017 7.492127 5.829875 24 H 10.209027 10.726153 10.988721 9.377309 7.455139 25 O 11.740451 12.429413 12.401936 10.434407 8.158485 26 C 12.383873 13.018972 13.059020 11.193739 9.032031 27 H 13.393662 14.058622 14.035281 12.107535 9.900026 28 H 11.959985 12.616668 12.582615 10.742530 8.670556 29 H 12.486936 13.025708 13.248018 11.513810 9.426258 30 H 10.815839 11.585835 11.434521 9.335166 6.932125 31 H 8.721886 9.455315 9.400879 7.424030 5.133581 32 H 6.369093 6.757366 7.366465 6.114433 4.644000 33 O 7.041087 7.502144 7.971762 6.539808 4.851889 34 H 7.759904 8.115148 8.755123 7.429838 5.775802 16 17 18 19 20 16 H 0.000000 17 C 2.650251 0.000000 18 C 2.955218 1.399750 0.000000 19 C 4.074682 2.425476 1.385235 0.000000 20 C 4.794745 2.815530 2.415811 1.399815 0.000000 21 C 4.618346 2.435573 2.782994 2.412285 1.394718 22 C 3.650840 1.391348 2.391068 2.767071 2.409567 23 H 4.039602 2.144819 3.379027 3.852015 3.385386 24 H 5.505346 3.402898 3.863320 3.402040 2.162511 25 O 6.017142 4.178686 3.625555 2.344017 1.366204 26 C 6.999426 5.075764 4.815288 3.658207 2.401159 27 H 7.882477 6.045216 5.630098 4.360463 3.271080 28 H 6.821568 5.132348 5.046261 4.024995 2.725576 29 H 7.330964 5.130924 5.048715 4.028752 2.725131 30 H 4.705712 3.410048 2.152078 1.083399 2.143877 31 H 2.847307 2.151969 1.083405 2.135501 3.392665 32 H 3.035968 2.122419 3.400457 4.539873 4.777610 33 O 3.022916 2.456546 2.959624 4.292000 5.064045 34 H 3.853792 2.609599 3.120167 4.305081 4.965863 21 22 23 24 25 21 C 0.000000 22 C 1.395383 0.000000 23 H 2.139082 1.085009 0.000000 24 H 1.080600 2.142614 2.444343 0.000000 25 O 2.446532 3.693582 4.577536 2.741700 0.000000 26 C 2.846093 4.240038 4.884900 2.561058 1.426461 27 H 3.907424 5.294587 5.969220 3.642032 2.017327 28 H 2.841176 4.175621 4.691074 2.371130 2.087596 29 H 2.830930 4.166885 4.677481 2.346815 2.087609 30 H 3.387883 3.850417 4.935315 4.292865 2.533872 31 H 3.866317 3.376697 4.280289 4.946667 4.478966 32 H 3.973600 2.583455 2.334385 4.627620 6.132831 33 O 4.792376 3.625789 3.917057 5.700916 6.373383 34 H 4.664571 3.579697 3.849578 5.517209 6.232243 26 27 28 29 30 26 C 0.000000 27 H 1.087509 0.000000 28 H 1.093017 1.779872 0.000000 29 H 1.093065 1.779932 1.785649 0.000000 30 H 3.958475 4.421694 4.450640 4.456757 0.000000 31 H 5.760877 6.495845 6.032600 6.034362 2.470496 32 H 6.810031 7.851552 6.744255 6.673862 5.503657 33 O 7.374845 8.298977 7.546018 7.321439 4.973076 34 H 7.175670 8.092836 7.444093 6.996148 5.000058 31 32 33 34 31 H 0.000000 32 H 3.765864 0.000000 33 O 2.731341 2.072139 0.000000 34 H 3.043985 2.288121 0.967282 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728605 1.134015 -0.227345 2 6 0 -0.205556 0.380996 0.664293 3 6 0 -1.538871 0.179108 0.424324 4 6 0 -2.347297 -0.603969 1.342785 5 6 0 -3.666448 -0.845027 1.133984 6 6 0 -4.326423 -0.325219 -0.019735 7 6 0 -3.569542 0.459316 -0.937899 8 6 0 -2.249197 0.705186 -0.728367 9 1 0 -1.716029 1.325141 -1.437786 10 1 0 -4.071145 0.864870 -1.805483 11 7 0 -5.660454 -0.567036 -0.238611 12 8 0 -6.244194 -0.093700 -1.265434 13 8 0 -6.323648 -1.291337 0.582799 14 1 0 -4.237531 -1.435612 1.836648 15 1 0 -1.864279 -1.011160 2.224712 16 1 0 0.222803 -0.052415 1.562226 17 6 0 2.157555 0.638366 -0.112106 18 6 0 2.948447 0.942718 1.001968 19 6 0 4.240836 0.457513 1.116782 20 6 0 4.783243 -0.352856 0.112502 21 6 0 4.011568 -0.663019 -1.007121 22 6 0 2.712876 -0.162180 -1.105380 23 1 0 2.125285 -0.409183 -1.983429 24 1 0 4.402655 -1.278846 -1.804305 25 8 0 6.064877 -0.779115 0.318007 26 6 0 6.671553 -1.615807 -0.665192 27 1 0 7.673579 -1.827993 -0.299682 28 1 0 6.121018 -2.552873 -0.781395 29 1 0 6.736816 -1.108021 -1.630949 30 1 0 4.849535 0.697442 1.980305 31 1 0 2.548427 1.575099 1.785451 32 1 0 0.421015 1.018480 -1.271676 33 8 0 0.639882 2.558651 0.097166 34 1 0 1.207589 3.033479 -0.525636 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0863940 0.1030736 0.1013525 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1382.5380620590 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.49D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.37D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237266/Gau-2859778.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999917 0.012874 0.000432 0.000164 Ang= 1.48 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 21498987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 37. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 2147 833. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 37. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2547 905. Error on total polarization charges = 0.02451 SCF Done: E(RB3LYP) = -935.977409031 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000188297 -0.001294655 -0.000685467 2 6 -0.000035144 0.000534588 0.000267998 3 6 -0.000171701 0.000115288 -0.000417449 4 6 -0.000054016 0.000030125 0.000246594 5 6 -0.000118228 0.000150333 -0.000013591 6 6 0.003026493 -0.000584119 0.001345677 7 6 -0.000261660 -0.000463692 0.000067237 8 6 0.000034720 -0.000061100 0.000146788 9 1 -0.000016208 0.000323076 -0.000084090 10 1 0.000087295 -0.000002907 0.000037490 11 7 -0.002818471 0.002733918 0.004158666 12 8 0.000811868 -0.000754714 -0.001639914 13 8 -0.000448242 -0.001235970 -0.003791730 14 1 0.000082766 -0.000011854 0.000001874 15 1 -0.000061541 -0.000022793 -0.000084142 16 1 -0.000106443 -0.000483256 -0.000135959 17 6 0.000608758 0.000568064 0.000157610 18 6 -0.000530944 0.000079489 0.000055526 19 6 0.000150937 0.000081262 -0.000027114 20 6 0.000362899 -0.000032982 0.000076569 21 6 -0.000698939 -0.000107217 -0.000076097 22 6 0.000048817 -0.000125104 -0.000216935 23 1 -0.000011784 0.000014906 -0.000042282 24 1 -0.000165690 0.000282044 -0.000089422 25 8 -0.000235802 -0.000562748 0.000220344 26 6 0.000741537 0.000384879 -0.000139878 27 1 0.000036721 -0.000176473 0.000069461 28 1 0.000092120 -0.000063558 0.000078979 29 1 -0.000031182 -0.000020853 0.000002468 30 1 -0.000082993 -0.000037461 -0.000037016 31 1 -0.000030777 0.000017935 0.000111035 32 1 0.000163120 0.000165983 0.000399539 33 8 0.000192938 0.000705313 0.000120869 34 1 -0.000372930 -0.000145747 -0.000083639 ------------------------------------------------------------------- Cartesian Forces: Max 0.004158666 RMS 0.000838063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003779702 RMS 0.000500644 Search for a local minimum. Step number 8 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 5 4 6 3 7 8 DE= -1.67D-03 DEPred=-1.92D-03 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 3.5676D-01 6.8017D-01 Trust test= 8.73D-01 RLast= 2.27D-01 DXMaxT set to 3.57D-01 ITU= 1 0 0 -1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00336 0.00369 0.00371 0.00570 Eigenvalues --- 0.01210 0.01460 0.01474 0.01525 0.01683 Eigenvalues --- 0.01839 0.01842 0.01913 0.01974 0.02000 Eigenvalues --- 0.02101 0.02118 0.02128 0.02134 0.02158 Eigenvalues --- 0.02174 0.02178 0.02191 0.02193 0.02207 Eigenvalues --- 0.02225 0.05799 0.06299 0.08192 0.09751 Eigenvalues --- 0.10277 0.10399 0.15042 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16027 0.16526 Eigenvalues --- 0.18277 0.19926 0.21805 0.22002 0.22006 Eigenvalues --- 0.22748 0.22996 0.23104 0.24148 0.24476 Eigenvalues --- 0.24928 0.24992 0.24998 0.25008 0.25302 Eigenvalues --- 0.27435 0.30060 0.31063 0.32387 0.32719 Eigenvalues --- 0.33678 0.34726 0.34800 0.34813 0.35046 Eigenvalues --- 0.35060 0.35184 0.35313 0.35323 0.35343 Eigenvalues --- 0.35444 0.35501 0.35635 0.35816 0.38204 Eigenvalues --- 0.38454 0.39239 0.41803 0.42273 0.43032 Eigenvalues --- 0.44030 0.44736 0.45862 0.46348 0.46651 Eigenvalues --- 0.46881 0.47345 0.49429 0.53405 0.53764 Eigenvalues --- 0.67679 RFO step: Lambda=-3.48057068D-04 EMin= 2.36994233D-03 Quartic linear search produced a step of -0.06063. Iteration 1 RMS(Cart)= 0.05188102 RMS(Int)= 0.00154107 Iteration 2 RMS(Cart)= 0.00181959 RMS(Int)= 0.00002446 Iteration 3 RMS(Cart)= 0.00000391 RMS(Int)= 0.00002430 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82494 0.00011 -0.00052 0.00312 0.00260 2.82754 R2 2.86644 -0.00013 0.00004 -0.00057 -0.00053 2.86591 R3 2.06887 0.00007 -0.00000 0.00023 0.00022 2.06910 R4 2.76622 -0.00055 0.00076 -0.00578 -0.00502 2.76120 R5 2.58835 0.00006 0.00020 -0.00119 -0.00098 2.58737 R6 2.05070 0.00002 -0.00003 0.00024 0.00021 2.05090 R7 2.74520 0.00023 -0.00020 0.00182 0.00161 2.74682 R8 2.74500 0.00007 -0.00022 0.00145 0.00123 2.74623 R9 2.56465 0.00024 0.00016 -0.00045 -0.00028 2.56437 R10 2.05007 0.00002 -0.00002 0.00015 0.00014 2.05021 R11 2.69697 0.00022 -0.00022 0.00220 0.00199 2.69896 R12 2.04288 -0.00001 -0.00015 0.00059 0.00044 2.04332 R13 2.69337 -0.00003 -0.00022 0.00170 0.00148 2.69484 R14 2.59521 -0.00273 -0.00105 -0.00447 -0.00551 2.58970 R15 2.56868 0.00015 0.00018 -0.00071 -0.00053 2.56815 R16 2.04299 0.00006 -0.00004 0.00029 0.00024 2.04323 R17 2.04570 0.00006 -0.00001 0.00025 0.00024 2.04594 R18 2.40461 0.00141 -0.00166 0.01013 0.00847 2.41308 R19 2.41940 -0.00378 -0.00136 -0.00786 -0.00923 2.41018 R20 2.64514 0.00045 -0.00015 0.00171 0.00156 2.64671 R21 2.62927 0.00001 0.00014 -0.00066 -0.00053 2.62874 R22 2.61771 -0.00027 0.00023 -0.00168 -0.00145 2.61627 R23 2.04734 0.00003 -0.00002 0.00019 0.00017 2.04751 R24 2.64527 -0.00033 -0.00048 0.00195 0.00147 2.64674 R25 2.04733 0.00009 -0.00003 0.00035 0.00032 2.04765 R26 2.63564 -0.00071 -0.00004 -0.00128 -0.00133 2.63431 R27 2.58175 -0.00077 -0.00033 -0.00257 -0.00290 2.57885 R28 2.63689 -0.00001 -0.00007 0.00045 0.00038 2.63727 R29 2.04204 0.00028 -0.00010 0.00127 0.00117 2.04320 R30 2.05037 -0.00000 -0.00001 0.00006 0.00005 2.05042 R31 2.69562 0.00013 0.00007 -0.00066 -0.00060 2.69502 R32 2.05509 -0.00009 -0.00006 0.00003 -0.00003 2.05506 R33 2.06550 0.00004 -0.00008 0.00060 0.00052 2.06602 R34 2.06559 -0.00002 -0.00009 0.00046 0.00037 2.06596 R35 1.82790 0.00006 -0.00002 0.00023 0.00020 1.82810 A1 1.95927 -0.00005 0.00006 -0.00121 -0.00116 1.95811 A2 1.91796 -0.00008 0.00015 -0.00211 -0.00196 1.91600 A3 1.89667 0.00002 0.00063 -0.00295 -0.00232 1.89435 A4 1.87828 -0.00002 -0.00003 -0.00049 -0.00053 1.87775 A5 1.93721 -0.00002 -0.00027 0.00140 0.00113 1.93834 A6 1.87250 0.00016 -0.00058 0.00571 0.00513 1.87763 A7 2.18713 0.00008 -0.00013 0.00117 0.00099 2.18813 A8 2.03538 -0.00020 0.00019 -0.00240 -0.00226 2.03312 A9 2.06048 0.00013 -0.00011 0.00162 0.00146 2.06194 A10 2.10645 0.00005 0.00007 -0.00002 0.00006 2.10651 A11 2.16719 0.00014 -0.00009 0.00125 0.00116 2.16835 A12 2.00954 -0.00019 0.00002 -0.00124 -0.00122 2.00832 A13 2.14051 0.00002 0.00000 0.00034 0.00034 2.14085 A14 2.05843 -0.00011 -0.00000 -0.00112 -0.00112 2.05731 A15 2.08424 0.00010 0.00000 0.00079 0.00079 2.08503 A16 2.10501 0.00013 -0.00001 0.00120 0.00119 2.10620 A17 2.10657 0.00002 -0.00007 0.00056 0.00049 2.10706 A18 2.07160 -0.00015 0.00008 -0.00175 -0.00168 2.06992 A19 2.06653 -0.00023 -0.00002 -0.00205 -0.00207 2.06447 A20 2.11053 -0.00001 0.00038 -0.00122 -0.00084 2.10969 A21 2.10610 0.00024 -0.00037 0.00329 0.00292 2.10902 A22 2.11308 0.00016 0.00005 0.00104 0.00109 2.11416 A23 2.06812 -0.00015 0.00024 -0.00256 -0.00232 2.06579 A24 2.10195 -0.00001 -0.00030 0.00156 0.00126 2.10321 A25 2.13153 0.00012 -0.00006 0.00083 0.00077 2.13230 A26 2.07898 -0.00009 -0.00005 -0.00056 -0.00062 2.07837 A27 2.07256 -0.00003 0.00010 -0.00020 -0.00010 2.07247 A28 2.10451 -0.00125 0.00053 -0.00896 -0.00825 2.09626 A29 2.09502 -0.00034 -0.00089 0.00288 0.00217 2.09719 A30 2.08350 0.00162 -0.00008 0.00614 0.00623 2.08973 A31 2.11964 -0.00018 -0.00004 -0.00053 -0.00058 2.11906 A32 2.10571 0.00022 -0.00001 0.00077 0.00076 2.10648 A33 2.05758 -0.00003 0.00004 -0.00015 -0.00010 2.05748 A34 2.11409 -0.00002 -0.00002 0.00011 0.00009 2.11418 A35 2.08733 0.00002 -0.00023 0.00106 0.00083 2.08816 A36 2.08173 -0.00000 0.00025 -0.00116 -0.00092 2.08081 A37 2.09997 -0.00025 -0.00012 -0.00021 -0.00034 2.09964 A38 2.10910 0.00015 -0.00022 0.00177 0.00156 2.11065 A39 2.07411 0.00011 0.00034 -0.00156 -0.00122 2.07289 A40 2.08321 0.00052 0.00026 0.00005 0.00031 2.08352 A41 2.02217 0.00060 -0.00042 0.00454 0.00412 2.02630 A42 2.17779 -0.00112 0.00016 -0.00459 -0.00443 2.17336 A43 2.08478 -0.00005 -0.00009 0.00019 0.00010 2.08489 A44 2.11613 -0.00017 0.00002 -0.00109 -0.00107 2.11506 A45 2.08224 0.00022 0.00007 0.00089 0.00096 2.08320 A46 2.12670 -0.00016 -0.00008 0.00002 -0.00006 2.12664 A47 2.08582 0.00011 -0.00017 0.00127 0.00110 2.08692 A48 2.07066 0.00004 0.00026 -0.00129 -0.00104 2.06962 A49 2.06952 -0.00206 -0.00006 -0.00700 -0.00705 2.06246 A50 1.84903 -0.00023 0.00008 -0.00077 -0.00069 1.84834 A51 1.94113 -0.00012 -0.00016 0.00017 0.00001 1.94114 A52 1.94109 0.00004 -0.00015 0.00110 0.00095 1.94204 A53 1.90980 0.00017 0.00011 0.00020 0.00031 1.91011 A54 1.90984 0.00008 0.00009 -0.00031 -0.00022 1.90961 A55 1.91178 0.00006 0.00005 -0.00041 -0.00036 1.91141 A56 1.87490 0.00023 -0.00027 0.00310 0.00284 1.87774 D1 -2.64289 0.00012 -0.00016 0.01076 0.01061 -2.63229 D2 0.47727 0.00035 -0.00203 0.03314 0.03110 0.50837 D3 -0.55328 0.00001 -0.00006 0.00792 0.00787 -0.54541 D4 2.56688 0.00024 -0.00193 0.03030 0.02836 2.59525 D5 1.49081 0.00017 -0.00031 0.01189 0.01159 1.50240 D6 -1.67221 0.00040 -0.00217 0.03427 0.03209 -1.64013 D7 -1.30196 0.00015 -0.00198 0.03915 0.03716 -1.26479 D8 1.81473 0.00020 -0.00220 0.04375 0.04155 1.85628 D9 2.86863 0.00029 -0.00219 0.04285 0.04066 2.90930 D10 -0.29787 0.00035 -0.00241 0.04746 0.04505 -0.25282 D11 0.82457 0.00012 -0.00133 0.03549 0.03416 0.85873 D12 -2.34193 0.00018 -0.00155 0.04009 0.03855 -2.30338 D13 -3.08041 -0.00025 0.00296 -0.07028 -0.06732 3.13545 D14 1.04010 -0.00018 0.00264 -0.06765 -0.06501 0.97508 D15 -1.00750 -0.00024 0.00316 -0.07121 -0.06806 -1.07555 D16 3.10999 0.00029 -0.00232 0.02754 0.02523 3.13522 D17 -0.02971 0.00026 -0.00246 0.02533 0.02288 -0.00683 D18 -0.00989 0.00007 -0.00044 0.00491 0.00447 -0.00543 D19 3.13359 0.00003 -0.00057 0.00270 0.00212 3.13571 D20 -3.12451 -0.00008 0.00031 -0.00684 -0.00653 -3.13104 D21 0.01153 -0.00003 0.00007 -0.00280 -0.00273 0.00880 D22 0.01535 -0.00004 0.00044 -0.00482 -0.00438 0.01097 D23 -3.13180 0.00000 0.00019 -0.00078 -0.00059 -3.13238 D24 3.12099 0.00012 -0.00048 0.00972 0.00923 3.13022 D25 -0.03624 0.00019 -0.00116 0.01548 0.01432 -0.02193 D26 -0.01880 0.00009 -0.00062 0.00762 0.00700 -0.01180 D27 3.10715 0.00016 -0.00129 0.01338 0.01209 3.11924 D28 -0.00226 -0.00000 -0.00001 -0.00087 -0.00088 -0.00314 D29 3.13738 0.00003 -0.00010 0.00214 0.00204 3.13941 D30 -3.13822 -0.00005 0.00024 -0.00496 -0.00473 3.14024 D31 0.00142 -0.00002 0.00015 -0.00196 -0.00181 -0.00039 D32 -0.00842 0.00001 -0.00027 0.00415 0.00387 -0.00454 D33 3.13965 0.00004 0.00034 0.00019 0.00054 3.14019 D34 3.13509 -0.00002 -0.00018 0.00120 0.00102 3.13611 D35 -0.00002 0.00001 0.00044 -0.00276 -0.00232 -0.00234 D36 0.00495 0.00004 0.00010 -0.00137 -0.00127 0.00368 D37 -3.12750 -0.00003 0.00048 -0.00513 -0.00465 -3.13215 D38 3.14009 0.00001 -0.00051 0.00256 0.00205 -3.14105 D39 0.00764 -0.00006 -0.00013 -0.00120 -0.00133 0.00631 D40 3.13427 -0.00072 -0.00330 0.07284 0.06954 -3.07938 D41 -0.02628 0.00109 0.00586 0.07688 0.08274 0.05646 D42 -0.00070 -0.00069 -0.00267 0.06881 0.06613 0.06543 D43 3.12193 0.00113 0.00649 0.07285 0.07934 -3.08192 D44 0.00921 -0.00009 0.00037 -0.00471 -0.00434 0.00487 D45 -3.11680 -0.00015 0.00104 -0.01044 -0.00941 -3.12621 D46 3.14148 -0.00002 -0.00002 -0.00089 -0.00091 3.14057 D47 0.01547 -0.00008 0.00065 -0.00663 -0.00598 0.00950 D48 3.11171 0.00009 -0.00063 0.00749 0.00685 3.11856 D49 -0.03886 0.00010 -0.00062 0.00801 0.00739 -0.03147 D50 -0.00563 0.00003 -0.00042 0.00299 0.00257 -0.00306 D51 3.12698 0.00004 -0.00040 0.00351 0.00311 3.13009 D52 -3.10948 -0.00007 0.00031 -0.00526 -0.00495 -3.11443 D53 0.03085 -0.00004 -0.00012 -0.00207 -0.00219 0.02866 D54 0.00807 -0.00002 0.00010 -0.00082 -0.00072 0.00735 D55 -3.13479 0.00001 -0.00033 0.00237 0.00204 -3.13275 D56 -0.00031 -0.00002 0.00047 -0.00272 -0.00225 -0.00257 D57 3.13969 -0.00003 0.00036 -0.00272 -0.00236 3.13733 D58 -3.13295 -0.00002 0.00046 -0.00326 -0.00279 -3.13575 D59 0.00705 -0.00004 0.00035 -0.00325 -0.00291 0.00414 D60 0.00405 -0.00002 -0.00020 0.00022 0.00001 0.00406 D61 3.14022 -0.00001 -0.00013 0.00032 0.00019 3.14041 D62 -3.13599 -0.00000 -0.00009 0.00021 0.00012 -3.13587 D63 0.00019 0.00000 -0.00002 0.00031 0.00030 0.00048 D64 -0.00170 0.00003 -0.00011 0.00191 0.00180 0.00010 D65 3.13243 0.00003 0.00017 0.00043 0.00060 3.13303 D66 -3.13736 0.00002 -0.00019 0.00176 0.00158 -3.13578 D67 -0.00323 0.00002 0.00009 0.00029 0.00038 -0.00285 D68 3.13435 0.00009 0.00046 0.02095 0.02140 -3.12744 D69 -0.01299 0.00009 0.00053 0.02108 0.02161 0.00861 D70 -0.00448 -0.00001 0.00016 -0.00161 -0.00145 -0.00593 D71 3.13836 -0.00004 0.00059 -0.00478 -0.00418 3.13418 D72 -3.13876 -0.00001 -0.00011 -0.00016 -0.00026 -3.13902 D73 0.00409 -0.00004 0.00032 -0.00332 -0.00300 0.00109 D74 3.14104 0.00005 0.00025 0.01427 0.01452 -3.12762 D75 -1.06852 0.00005 0.00034 0.01414 0.01448 -1.05404 D76 1.06741 0.00007 0.00018 0.01451 0.01469 1.08210 Item Value Threshold Converged? Maximum Force 0.003780 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.260890 0.001800 NO RMS Displacement 0.052091 0.001200 NO Predicted change in Energy=-1.941204D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007466 0.057690 0.009305 2 6 0 0.037753 0.034226 1.505086 3 6 0 1.170007 0.029290 2.274905 4 6 0 1.080815 0.013744 3.725635 5 6 0 2.176047 0.020431 4.526810 6 6 0 3.489264 0.039651 3.965625 7 6 0 3.617166 0.045874 2.545337 8 6 0 2.521654 0.038170 1.741163 9 1 0 2.663693 0.028703 0.667898 10 1 0 4.610841 0.051436 2.119146 11 7 0 4.598112 0.048115 4.770860 12 8 0 5.763301 0.133960 4.255536 13 8 0 4.470514 -0.023345 6.037859 14 1 0 2.073257 0.010433 5.603145 15 1 0 0.092519 -0.002185 4.172939 16 1 0 -0.923593 0.021023 2.008572 17 6 0 -1.234244 0.743007 -0.527806 18 6 0 -2.493552 0.134456 -0.454143 19 6 0 -3.627381 0.776677 -0.921832 20 6 0 -3.534503 2.058405 -1.478799 21 6 0 -2.289123 2.679175 -1.562192 22 6 0 -1.157349 2.013203 -1.089732 23 1 0 -0.194213 2.506700 -1.168014 24 1 0 -2.182645 3.664777 -1.993798 25 8 0 -4.704442 2.610271 -1.913552 26 6 0 -4.658309 3.907354 -2.504601 27 1 0 -5.685831 4.154782 -2.760765 28 1 0 -4.269880 4.648998 -1.801488 29 1 0 -4.047411 3.908557 -3.411253 30 1 0 -4.599495 0.301191 -0.866795 31 1 0 -2.584724 -0.859073 -0.031592 32 1 0 0.877192 0.603837 -0.370365 33 8 0 0.101561 -1.316295 -0.478866 34 1 0 0.075137 -1.285535 -1.445404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496271 0.000000 3 C 2.546615 1.369177 0.000000 4 C 3.868477 2.453413 1.453552 0.000000 5 C 5.011186 3.701798 2.466429 1.357004 0.000000 6 C 5.270267 4.238775 2.870121 2.420515 1.428228 7 C 4.411522 3.727526 2.462112 2.797715 2.450246 8 C 3.053008 2.495098 1.453241 2.452498 2.807060 9 H 2.736809 2.756170 2.193985 3.443179 3.889610 10 H 5.063845 4.614163 3.444429 3.878571 3.424329 11 N 6.614116 5.609131 4.240525 3.669477 2.434487 12 O 7.153036 6.352702 5.003220 4.713907 3.599287 13 O 7.501255 6.340246 5.005591 4.103391 2.747683 14 H 5.963285 4.575799 3.448681 2.123676 1.081279 15 H 4.164933 2.668664 2.182774 1.084925 2.113486 16 H 2.205739 1.085292 2.110488 2.639319 3.993656 17 C 1.516573 2.500599 3.760984 4.897252 6.140142 18 C 2.544753 3.202519 4.569510 5.501019 6.828473 19 C 3.820481 4.458068 5.813144 6.659439 7.996211 20 C 4.331612 5.075616 6.351379 7.250374 8.534111 21 C 3.823103 4.671007 5.806099 6.813378 8.005162 22 C 2.527590 3.475298 4.546787 5.674061 6.828485 23 H 2.724777 3.648616 4.455598 5.638114 6.650616 24 H 4.671197 5.509378 6.532906 7.529417 8.648571 25 O 5.693429 6.388389 7.662493 8.485964 9.773775 26 C 6.550504 7.289150 8.476575 9.322745 10.547859 27 H 7.541425 8.242323 9.454109 10.247394 11.489592 28 H 6.531062 7.126377 8.218945 8.981347 10.149924 29 H 6.555259 7.474583 8.637277 9.612670 10.810263 30 H 4.695843 5.215473 6.575056 7.310195 8.664743 31 H 2.749833 3.168083 4.495233 5.321159 6.649624 32 H 1.094919 2.132236 2.722737 4.143294 5.099971 33 O 1.461163 2.400842 3.245832 4.517274 5.580960 34 H 1.981164 3.232423 4.094900 5.425786 6.464264 6 7 8 9 10 6 C 0.000000 7 C 1.426049 0.000000 8 C 2.425799 1.359007 0.000000 9 H 3.399513 2.105750 1.082664 0.000000 10 H 2.160454 1.081231 2.123145 2.428584 0.000000 11 N 1.370409 2.432122 3.672988 4.536150 2.651747 12 O 2.294381 2.745621 4.103598 4.742340 2.428814 13 O 2.293681 3.595929 4.718414 5.666020 3.921938 14 H 2.165041 3.425653 3.888025 4.970474 4.310367 15 H 3.403322 3.882593 3.437421 4.347091 4.963484 16 H 4.827392 4.572442 3.455652 3.829633 5.535622 17 C 6.557222 5.785013 4.444299 4.139306 6.453653 18 C 7.438913 6.807760 5.475485 5.278952 7.556527 19 C 8.664703 8.064663 6.741482 6.531793 8.811460 20 C 9.113200 8.449279 7.150283 6.866268 9.127966 21 C 8.421022 7.660961 6.405517 6.043897 8.250259 22 C 7.144407 6.315069 5.044778 4.650577 6.886032 23 H 6.782963 5.862700 4.683256 4.204601 6.318409 24 H 8.990373 8.205974 7.016597 6.617601 8.724906 25 O 10.407192 9.782995 8.496418 8.223004 10.468276 26 C 11.099815 10.435343 9.195052 8.872452 11.052795 27 H 12.097975 11.470989 10.226274 9.924455 12.110840 28 H 10.710275 10.113809 8.940640 8.690191 10.741329 29 H 11.233353 10.447345 9.202168 8.759661 10.973970 30 H 9.425959 8.900637 7.588241 7.428556 9.685479 31 H 7.326581 6.776646 5.479307 5.368735 7.565108 32 H 5.093333 4.039814 2.735468 2.144844 4.521388 33 O 5.750532 4.833299 3.552458 3.112653 5.380888 34 H 6.533883 5.499512 4.229876 3.590807 5.921665 11 12 13 14 15 11 N 0.000000 12 O 1.276946 0.000000 13 O 1.275411 2.207423 0.000000 14 H 2.658762 3.930360 2.436587 0.000000 15 H 4.545372 5.673017 4.758698 2.443148 0.000000 16 H 6.174156 7.055221 6.733016 4.679976 2.391131 17 C 7.910444 8.498055 8.731524 7.004626 4.940912 18 C 8.809076 9.505614 9.522037 7.586953 5.302483 19 C 10.029770 10.742585 10.707625 8.698260 6.356176 20 C 10.451743 11.092125 11.176498 9.262564 7.024490 21 C 9.719262 10.255029 10.524119 8.803102 6.764144 22 C 8.445913 8.944207 9.307143 7.696915 5.772318 23 H 8.017559 8.398617 8.949045 7.564481 5.907834 24 H 10.238140 10.707889 11.062290 9.443541 7.526727 25 O 11.738123 12.400138 12.423393 10.449742 8.178089 26 C 12.389810 12.982600 13.105702 11.235458 9.079890 27 H 13.392147 14.017065 14.072095 12.138125 9.937100 28 H 11.958477 12.559372 12.636480 10.797234 8.738296 29 H 12.513795 13.010661 13.315427 11.572265 9.484350 30 H 10.790885 11.560873 11.403711 9.298940 6.892456 31 H 8.687904 9.436901 9.344146 7.362275 5.057665 32 H 6.370736 6.744910 7.373646 6.120908 4.650224 33 O 7.045581 7.521509 7.951551 6.529827 4.833865 34 H 7.802428 8.177463 8.769931 7.440031 5.763078 16 17 18 19 20 16 H 0.000000 17 C 2.655368 0.000000 18 C 2.922773 1.400577 0.000000 19 C 4.058171 2.425592 1.384468 0.000000 20 C 4.809317 2.815289 2.415591 1.400594 0.000000 21 C 4.656265 2.435461 2.783013 2.412570 1.394016 22 C 3.690922 1.391068 2.391464 2.767353 2.409207 23 H 4.098937 2.145261 3.379958 3.852302 3.384537 24 H 5.557078 3.403723 3.863983 3.402571 2.161753 25 O 6.031757 4.177229 3.625959 2.346409 1.364670 26 C 7.029964 5.064092 4.808879 3.656379 2.394540 27 H 7.906545 6.036799 5.627982 4.362394 3.265953 28 H 6.865300 5.108240 5.035055 4.022620 2.712210 29 H 7.365165 5.123366 5.040121 4.022725 2.724063 30 H 4.675306 3.411016 2.152459 1.083569 2.143958 31 H 2.774202 2.153296 1.083495 2.134324 3.392368 32 H 3.040039 2.121866 3.404298 4.541494 4.775714 33 O 3.004447 2.455096 2.973196 4.299042 5.060576 34 H 3.825507 2.582915 3.097924 4.270303 4.920625 21 22 23 24 25 21 C 0.000000 22 C 1.395582 0.000000 23 H 2.138638 1.085034 0.000000 24 H 1.081217 2.143890 2.444774 0.000000 25 O 2.441714 3.690127 4.572606 2.734572 0.000000 26 C 2.830124 4.224498 4.865845 2.539425 1.426145 27 H 3.892508 5.280707 5.950706 3.619483 2.016533 28 H 2.803723 4.140273 4.647772 2.315647 2.087537 29 H 2.832310 4.163446 4.673805 2.354986 2.088144 30 H 3.387654 3.850851 4.935738 4.292436 2.537433 31 H 3.866435 3.377429 4.281872 4.947437 4.480104 32 H 3.969009 2.577432 2.324874 4.622498 6.128772 33 O 4.780455 3.611588 3.895857 5.685393 6.369766 34 H 4.617607 3.539378 3.811895 5.468446 6.183918 26 27 28 29 30 26 C 0.000000 27 H 1.087493 0.000000 28 H 1.093289 1.780275 0.000000 29 H 1.093259 1.779939 1.785801 0.000000 30 H 3.961095 4.429155 4.459341 4.448837 0.000000 31 H 5.756244 6.496460 6.025871 6.024272 2.470441 32 H 6.790431 7.835591 6.701029 6.664824 5.507462 33 O 7.351630 8.284543 7.512892 7.287794 4.986650 34 H 7.105878 8.032184 7.363739 6.916542 4.970380 31 32 33 34 31 H 0.000000 32 H 3.773557 0.000000 33 O 2.761382 2.073713 0.000000 34 H 3.042301 2.317052 0.967389 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730791 1.120553 -0.274336 2 6 0 -0.209356 0.413607 0.650424 3 6 0 -1.539980 0.195145 0.413028 4 6 0 -2.360099 -0.512811 1.382057 5 6 0 -3.679082 -0.761643 1.182490 6 6 0 -4.330348 -0.325650 -0.011495 7 6 0 -3.560305 0.380710 -0.981910 8 6 0 -2.239512 0.631847 -0.783575 9 1 0 -1.695304 1.183988 -1.539313 10 1 0 -4.054181 0.719116 -1.882258 11 7 0 -5.661748 -0.576150 -0.217994 12 8 0 -6.213435 -0.240077 -1.319488 13 8 0 -6.353334 -1.151311 0.686204 14 1 0 -4.259384 -1.293187 1.924025 15 1 0 -1.885526 -0.851876 2.296867 16 1 0 0.211111 0.048384 1.581916 17 6 0 2.156627 0.624091 -0.131124 18 6 0 2.930814 0.941600 0.992014 19 6 0 4.222620 0.462975 1.129516 20 6 0 4.781527 -0.356624 0.140808 21 6 0 4.026618 -0.681795 -0.985095 22 6 0 2.728092 -0.185315 -1.107525 23 1 0 2.155710 -0.441609 -1.992958 24 1 0 4.431785 -1.305657 -1.769740 25 8 0 6.060250 -0.778390 0.362858 26 6 0 6.678922 -1.600901 -0.624366 27 1 0 7.671708 -1.828310 -0.243178 28 1 0 6.122967 -2.531033 -0.769449 29 1 0 6.767762 -1.075788 -1.579132 30 1 0 4.820068 0.713895 1.997972 31 1 0 2.517745 1.578796 1.764876 32 1 0 0.425013 0.953558 -1.312344 33 8 0 0.646078 2.555982 -0.014788 34 1 0 1.262314 2.998422 -0.615072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0911964 0.1028498 0.1015635 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1382.8388768974 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.49D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.70D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237266/Gau-2859778.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999723 0.023512 0.000663 0.000150 Ang= 2.70 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 21563283. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 61. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2628 1886. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 928. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1686 356. Error on total polarization charges = 0.02457 SCF Done: E(RB3LYP) = -935.977459789 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000295362 0.000496830 0.000646861 2 6 -0.000007219 -0.000149284 -0.000402278 3 6 0.000298151 0.000191809 0.000018474 4 6 -0.000186900 0.000196806 -0.000060688 5 6 0.000315745 -0.001219806 -0.000062917 6 6 0.000085025 -0.000073984 0.000313171 7 6 0.000081147 0.001080423 0.000443320 8 6 -0.000226616 -0.000133595 0.000040014 9 1 0.000074769 -0.000231732 0.000055626 10 1 -0.000111827 0.000002749 -0.000094625 11 7 0.000230863 0.000700684 -0.001013127 12 8 -0.000716973 -0.001095801 0.000786412 13 8 0.000369567 0.000576804 -0.000200299 14 1 -0.000044755 0.000010352 -0.000114235 15 1 0.000009503 0.000302677 -0.000012977 16 1 0.000023130 -0.000526887 -0.000010176 17 6 0.000444452 0.000325337 0.000096291 18 6 -0.000150370 0.000038734 0.000106197 19 6 -0.000521952 0.000778445 -0.000315359 20 6 0.001130662 -0.000748095 0.000316084 21 6 0.000016671 0.000034345 -0.000140532 22 6 0.000038924 0.000086303 -0.000456093 23 1 0.000009509 -0.000081428 0.000127015 24 1 0.000066830 -0.000305151 0.000119328 25 8 -0.000533165 -0.000385703 0.000012456 26 6 -0.000208146 0.000989814 -0.000155470 27 1 0.000038971 -0.000056027 0.000036980 28 1 -0.000242858 -0.000131008 -0.000114188 29 1 0.000041233 -0.000205750 0.000174545 30 1 0.000058399 -0.000096621 0.000060766 31 1 0.000040672 -0.000020070 0.000014922 32 1 -0.000000591 -0.000142731 0.000068288 33 8 -0.000065631 -0.000231015 -0.000309106 34 1 -0.000061855 0.000022579 0.000025318 ------------------------------------------------------------------- Cartesian Forces: Max 0.001219806 RMS 0.000379046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001069547 RMS 0.000258342 Search for a local minimum. Step number 9 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 5 4 6 3 7 8 9 DE= -5.08D-05 DEPred=-1.94D-04 R= 2.61D-01 Trust test= 2.61D-01 RLast= 2.29D-01 DXMaxT set to 3.57D-01 ITU= 0 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00217 0.00357 0.00369 0.00469 0.00736 Eigenvalues --- 0.01099 0.01463 0.01475 0.01548 0.01686 Eigenvalues --- 0.01837 0.01843 0.01945 0.01999 0.02036 Eigenvalues --- 0.02098 0.02128 0.02134 0.02158 0.02172 Eigenvalues --- 0.02176 0.02191 0.02193 0.02198 0.02221 Eigenvalues --- 0.02276 0.05825 0.06316 0.08182 0.09745 Eigenvalues --- 0.10260 0.10279 0.15126 0.15982 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16023 0.16055 0.16537 Eigenvalues --- 0.18247 0.19812 0.21675 0.21999 0.22007 Eigenvalues --- 0.22703 0.22979 0.23046 0.24080 0.24501 Eigenvalues --- 0.24880 0.24965 0.25000 0.25164 0.25684 Eigenvalues --- 0.27345 0.30211 0.31069 0.32399 0.32797 Eigenvalues --- 0.33686 0.34784 0.34798 0.34819 0.35061 Eigenvalues --- 0.35066 0.35185 0.35314 0.35343 0.35359 Eigenvalues --- 0.35444 0.35503 0.35634 0.35878 0.38462 Eigenvalues --- 0.38580 0.39226 0.41625 0.42308 0.43030 Eigenvalues --- 0.44033 0.44739 0.45876 0.46362 0.46669 Eigenvalues --- 0.46877 0.47361 0.49373 0.51379 0.53557 Eigenvalues --- 0.67297 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-4.42343355D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.89377 0.10623 Iteration 1 RMS(Cart)= 0.05029843 RMS(Int)= 0.00085824 Iteration 2 RMS(Cart)= 0.00127443 RMS(Int)= 0.00000820 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000818 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82754 -0.00027 -0.00028 0.00297 0.00270 2.83024 R2 2.86591 -0.00005 0.00006 -0.00071 -0.00065 2.86525 R3 2.06910 -0.00009 -0.00002 0.00009 0.00006 2.06916 R4 2.76120 0.00028 0.00053 -0.00583 -0.00530 2.75590 R5 2.58737 0.00019 0.00010 -0.00107 -0.00097 2.58640 R6 2.05090 -0.00002 -0.00002 0.00023 0.00021 2.05111 R7 2.74682 -0.00005 -0.00017 0.00196 0.00179 2.74860 R8 2.74623 -0.00021 -0.00013 0.00129 0.00116 2.74739 R9 2.56437 0.00017 0.00003 -0.00029 -0.00026 2.56410 R10 2.05021 -0.00002 -0.00001 0.00014 0.00013 2.05034 R11 2.69896 -0.00014 -0.00021 0.00234 0.00213 2.70109 R12 2.04332 -0.00011 -0.00005 0.00045 0.00040 2.04372 R13 2.69484 -0.00030 -0.00016 0.00156 0.00141 2.69625 R14 2.58970 -0.00035 0.00059 -0.00505 -0.00446 2.58524 R15 2.56815 0.00003 0.00006 -0.00078 -0.00072 2.56743 R16 2.04323 -0.00007 -0.00003 0.00019 0.00016 2.04339 R17 2.04594 -0.00005 -0.00003 0.00020 0.00018 2.04612 R18 2.41308 -0.00105 -0.00090 0.01041 0.00951 2.42259 R19 2.41018 -0.00026 0.00098 -0.00876 -0.00778 2.40239 R20 2.64671 0.00012 -0.00017 0.00205 0.00189 2.64860 R21 2.62874 0.00002 0.00006 -0.00066 -0.00061 2.62813 R22 2.61627 0.00003 0.00015 -0.00181 -0.00166 2.61461 R23 2.04751 0.00002 -0.00002 0.00024 0.00022 2.04773 R24 2.64674 -0.00069 -0.00016 0.00125 0.00109 2.64783 R25 2.04765 -0.00001 -0.00003 0.00037 0.00034 2.04798 R26 2.63431 0.00011 0.00014 -0.00131 -0.00117 2.63314 R27 2.57885 0.00087 0.00031 -0.00164 -0.00133 2.57752 R28 2.63727 0.00003 -0.00004 0.00053 0.00049 2.63776 R29 2.04320 -0.00032 -0.00012 0.00089 0.00077 2.04397 R30 2.05042 -0.00004 -0.00001 0.00000 -0.00000 2.05042 R31 2.69502 0.00056 0.00006 0.00004 0.00011 2.69513 R32 2.05506 -0.00006 0.00000 -0.00010 -0.00009 2.05497 R33 2.06602 -0.00025 -0.00005 0.00025 0.00019 2.06621 R34 2.06596 -0.00012 -0.00004 0.00032 0.00028 2.06624 R35 1.82810 -0.00002 -0.00002 0.00022 0.00020 1.82830 A1 1.95811 0.00030 0.00012 -0.00022 -0.00010 1.95801 A2 1.91600 -0.00004 0.00021 -0.00213 -0.00192 1.91407 A3 1.89435 0.00003 0.00025 -0.00305 -0.00280 1.89155 A4 1.87775 -0.00009 0.00006 -0.00103 -0.00097 1.87678 A5 1.93834 -0.00024 -0.00012 0.00082 0.00070 1.93904 A6 1.87763 0.00002 -0.00054 0.00589 0.00534 1.88297 A7 2.18813 0.00018 -0.00011 0.00164 0.00148 2.18961 A8 2.03312 -0.00009 0.00024 -0.00298 -0.00279 2.03033 A9 2.06194 -0.00010 -0.00015 0.00135 0.00114 2.06308 A10 2.10651 -0.00006 -0.00001 -0.00014 -0.00014 2.10636 A11 2.16835 0.00015 -0.00012 0.00171 0.00159 2.16994 A12 2.00832 -0.00010 0.00013 -0.00157 -0.00144 2.00688 A13 2.14085 -0.00003 -0.00004 0.00036 0.00032 2.14116 A14 2.05731 0.00000 0.00012 -0.00124 -0.00112 2.05618 A15 2.08503 0.00002 -0.00008 0.00089 0.00081 2.08584 A16 2.10620 0.00006 -0.00013 0.00153 0.00140 2.10760 A17 2.10706 -0.00009 -0.00005 0.00028 0.00023 2.10729 A18 2.06992 0.00003 0.00018 -0.00181 -0.00163 2.06829 A19 2.06447 -0.00011 0.00022 -0.00265 -0.00244 2.06203 A20 2.10969 0.00028 0.00009 -0.00055 -0.00046 2.10923 A21 2.10902 -0.00017 -0.00031 0.00321 0.00290 2.11192 A22 2.11416 0.00011 -0.00012 0.00143 0.00131 2.11548 A23 2.06579 0.00007 0.00025 -0.00250 -0.00225 2.06354 A24 2.10321 -0.00019 -0.00013 0.00107 0.00094 2.10415 A25 2.13230 0.00006 -0.00008 0.00099 0.00090 2.13320 A26 2.07837 0.00005 0.00007 -0.00036 -0.00030 2.07807 A27 2.07247 -0.00011 0.00001 -0.00058 -0.00057 2.07190 A28 2.09626 0.00046 0.00088 -0.00904 -0.00816 2.08809 A29 2.09719 0.00021 -0.00023 0.00387 0.00363 2.10082 A30 2.08973 -0.00067 -0.00066 0.00521 0.00454 2.09427 A31 2.11906 -0.00019 0.00006 -0.00106 -0.00101 2.11805 A32 2.10648 0.00028 -0.00008 0.00145 0.00136 2.10784 A33 2.05748 -0.00008 0.00001 -0.00026 -0.00025 2.05722 A34 2.11418 0.00009 -0.00001 0.00036 0.00036 2.11454 A35 2.08816 -0.00009 -0.00009 0.00091 0.00082 2.08898 A36 2.08081 -0.00000 0.00010 -0.00127 -0.00117 2.07963 A37 2.09964 -0.00005 0.00004 -0.00053 -0.00049 2.09915 A38 2.11065 -0.00011 -0.00017 0.00161 0.00144 2.11209 A39 2.07289 0.00016 0.00013 -0.00108 -0.00095 2.07194 A40 2.08352 0.00015 -0.00003 0.00043 0.00040 2.08392 A41 2.02630 -0.00086 -0.00044 0.00299 0.00255 2.02885 A42 2.17336 0.00071 0.00047 -0.00342 -0.00294 2.17042 A43 2.08489 0.00001 -0.00001 0.00021 0.00020 2.08508 A44 2.11506 0.00009 0.00011 -0.00087 -0.00075 2.11431 A45 2.08320 -0.00011 -0.00010 0.00065 0.00055 2.08375 A46 2.12664 -0.00012 0.00001 -0.00022 -0.00022 2.12643 A47 2.08692 -0.00006 -0.00012 0.00108 0.00097 2.08789 A48 2.06962 0.00019 0.00011 -0.00086 -0.00075 2.06887 A49 2.06246 0.00091 0.00075 -0.00602 -0.00527 2.05720 A50 1.84834 -0.00004 0.00007 -0.00148 -0.00141 1.84693 A51 1.94114 0.00009 -0.00000 0.00065 0.00065 1.94178 A52 1.94204 -0.00032 -0.00010 0.00014 0.00004 1.94208 A53 1.91011 -0.00003 -0.00003 0.00010 0.00007 1.91018 A54 1.90961 0.00016 0.00002 0.00028 0.00030 1.90992 A55 1.91141 0.00015 0.00004 0.00027 0.00031 1.91172 A56 1.87774 -0.00006 -0.00030 0.00313 0.00283 1.88056 D1 -2.63229 0.00017 -0.00113 0.02100 0.01989 -2.61240 D2 0.50837 0.00015 -0.00330 0.04455 0.04123 0.54960 D3 -0.54541 0.00022 -0.00084 0.01814 0.01731 -0.52811 D4 2.59525 0.00020 -0.00301 0.04168 0.03865 2.63390 D5 1.50240 0.00024 -0.00123 0.02226 0.02103 1.52343 D6 -1.64013 0.00022 -0.00341 0.04580 0.04238 -1.59775 D7 -1.26479 0.00011 -0.00395 0.05317 0.04922 -1.21557 D8 1.85628 0.00018 -0.00441 0.06107 0.05666 1.91294 D9 2.90930 0.00003 -0.00432 0.05663 0.05231 2.96161 D10 -0.25282 0.00011 -0.00479 0.06454 0.05975 -0.19306 D11 0.85873 0.00019 -0.00363 0.04967 0.04604 0.90478 D12 -2.30338 0.00027 -0.00410 0.05758 0.05349 -2.24990 D13 3.13545 0.00006 0.00715 -0.07518 -0.06802 3.06743 D14 0.97508 -0.00019 0.00691 -0.07335 -0.06644 0.90865 D15 -1.07555 0.00004 0.00723 -0.07609 -0.06887 -1.14442 D16 3.13522 -0.00023 -0.00268 0.02337 0.02070 -3.12727 D17 -0.00683 -0.00020 -0.00243 0.02215 0.01973 0.01291 D18 -0.00543 -0.00021 -0.00047 -0.00052 -0.00101 -0.00644 D19 3.13571 -0.00018 -0.00023 -0.00174 -0.00198 3.13374 D20 -3.13104 -0.00008 0.00069 -0.00954 -0.00884 -3.13988 D21 0.00880 -0.00010 0.00029 -0.00599 -0.00570 0.00310 D22 0.01097 -0.00012 0.00047 -0.00843 -0.00796 0.00300 D23 -3.13238 -0.00014 0.00006 -0.00488 -0.00482 -3.13720 D24 3.13022 -0.00011 -0.00098 0.00748 0.00650 3.13672 D25 -0.02193 -0.00012 -0.00152 0.01329 0.01177 -0.01015 D26 -0.01180 -0.00007 -0.00074 0.00633 0.00559 -0.00621 D27 3.11924 -0.00008 -0.00128 0.01214 0.01086 3.13010 D28 -0.00314 0.00021 0.00009 0.00456 0.00466 0.00152 D29 3.13941 0.00004 -0.00022 0.00332 0.00311 -3.14066 D30 3.14024 0.00023 0.00050 0.00096 0.00147 -3.14148 D31 -0.00039 0.00007 0.00019 -0.00028 -0.00009 -0.00048 D32 -0.00454 -0.00011 -0.00041 0.00179 0.00138 -0.00316 D33 3.14019 -0.00008 -0.00006 -0.00208 -0.00214 3.13805 D34 3.13611 0.00005 -0.00011 0.00301 0.00290 3.13901 D35 -0.00234 0.00007 0.00025 -0.00086 -0.00062 -0.00296 D36 0.00368 -0.00008 0.00014 -0.00383 -0.00370 -0.00002 D37 -3.13215 0.00005 0.00049 -0.00422 -0.00373 -3.13588 D38 -3.14105 -0.00010 -0.00022 0.00004 -0.00018 -3.14123 D39 0.00631 0.00002 0.00014 -0.00035 -0.00021 0.00610 D40 -3.07938 -0.00107 -0.00739 -0.10784 -0.11523 3.08858 D41 0.05646 -0.00058 -0.00879 -0.10085 -0.10964 -0.05318 D42 0.06543 -0.00104 -0.00703 -0.11181 -0.11884 -0.05341 D43 -3.08192 -0.00056 -0.00843 -0.10482 -0.11325 3.08802 D44 0.00487 0.00017 0.00046 -0.00047 -0.00001 0.00486 D45 -3.12621 0.00017 0.00100 -0.00626 -0.00526 -3.13147 D46 3.14057 0.00004 0.00010 -0.00008 0.00002 3.14059 D47 0.00950 0.00004 0.00063 -0.00587 -0.00524 0.00426 D48 3.11856 0.00005 -0.00073 0.01003 0.00929 3.12786 D49 -0.03147 0.00005 -0.00079 0.01056 0.00977 -0.02170 D50 -0.00306 -0.00003 -0.00027 0.00231 0.00204 -0.00102 D51 3.13009 -0.00003 -0.00033 0.00285 0.00252 3.13261 D52 -3.11443 -0.00005 0.00053 -0.00766 -0.00714 -3.12157 D53 0.02866 -0.00008 0.00023 -0.00502 -0.00479 0.02387 D54 0.00735 0.00002 0.00008 -0.00004 0.00004 0.00738 D55 -3.13275 -0.00001 -0.00022 0.00261 0.00239 -3.13036 D56 -0.00257 0.00002 0.00024 -0.00255 -0.00231 -0.00488 D57 3.13733 0.00002 0.00025 -0.00244 -0.00218 3.13514 D58 -3.13575 0.00001 0.00030 -0.00310 -0.00280 -3.13855 D59 0.00414 0.00002 0.00031 -0.00298 -0.00267 0.00147 D60 0.00406 0.00001 -0.00000 0.00047 0.00047 0.00453 D61 3.14041 0.00004 -0.00002 0.00155 0.00153 -3.14125 D62 -3.13587 0.00000 -0.00001 0.00036 0.00034 -3.13552 D63 0.00048 0.00004 -0.00003 0.00143 0.00140 0.00188 D64 0.00010 -0.00001 -0.00019 0.00175 0.00156 0.00165 D65 3.13303 -0.00000 -0.00006 0.00030 0.00024 3.13327 D66 -3.13578 -0.00005 -0.00017 0.00056 0.00039 -3.13539 D67 -0.00285 -0.00004 -0.00004 -0.00089 -0.00093 -0.00378 D68 -3.12744 -0.00027 -0.00227 -0.01505 -0.01732 3.13843 D69 0.00861 -0.00023 -0.00230 -0.01390 -0.01620 -0.00758 D70 -0.00593 -0.00000 0.00015 -0.00198 -0.00183 -0.00776 D71 3.13418 0.00003 0.00044 -0.00460 -0.00416 3.13002 D72 -3.13902 -0.00001 0.00003 -0.00056 -0.00053 -3.13955 D73 0.00109 0.00002 0.00032 -0.00318 -0.00286 -0.00177 D74 -3.12762 -0.00016 -0.00154 -0.00846 -0.01000 -3.13761 D75 -1.05404 -0.00018 -0.00154 -0.00887 -0.01041 -1.06445 D76 1.08210 -0.00015 -0.00156 -0.00797 -0.00953 1.07256 Item Value Threshold Converged? Maximum Force 0.001070 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.197772 0.001800 NO RMS Displacement 0.050242 0.001200 NO Predicted change in Energy=-2.415565D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009805 0.058453 0.004542 2 6 0 0.040386 0.013403 1.501251 3 6 0 1.170782 0.022087 2.272857 4 6 0 1.080101 -0.042940 3.723069 5 6 0 2.173438 -0.035015 4.526583 6 6 0 3.488251 0.040963 3.971113 7 6 0 3.616535 0.104016 2.551496 8 6 0 2.523471 0.092525 1.744684 9 1 0 2.668030 0.132456 0.672362 10 1 0 4.610768 0.156092 2.129551 11 7 0 4.591753 0.053233 4.779622 12 8 0 5.761642 0.062902 4.255473 13 8 0 4.461939 0.055258 6.044268 14 1 0 2.069561 -0.085502 5.601888 15 1 0 0.091499 -0.101079 4.166345 16 1 0 -0.921216 -0.049325 2.000733 17 6 0 -1.233340 0.748426 -0.522214 18 6 0 -2.499746 0.159666 -0.403926 19 6 0 -3.633424 0.800223 -0.871668 20 6 0 -3.534642 2.062489 -1.471842 21 6 0 -2.284064 2.663892 -1.598068 22 6 0 -1.151338 1.998295 -1.126599 23 1 0 -0.183862 2.475651 -1.242443 24 1 0 -2.174363 3.634068 -2.063509 25 8 0 -4.703177 2.618537 -1.902822 26 6 0 -4.643184 3.904982 -2.515612 27 1 0 -5.668429 4.157665 -2.775534 28 1 0 -4.247316 4.654809 -1.825282 29 1 0 -4.032578 3.884356 -3.422405 30 1 0 -4.610828 0.340260 -0.784366 31 1 0 -2.596699 -0.817365 0.054573 32 1 0 0.877470 0.614649 -0.365224 33 8 0 0.105445 -1.307015 -0.498613 34 1 0 0.016930 -1.273411 -1.461462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497699 0.000000 3 C 2.548420 1.368666 0.000000 4 C 3.870822 2.453703 1.454498 0.000000 5 C 5.013871 3.702011 2.467359 1.356865 0.000000 6 C 5.275753 4.241314 2.873167 2.422343 1.429354 7 C 4.415604 3.728279 2.462938 2.797798 2.450066 8 C 3.057413 2.496243 1.453856 2.452687 2.806733 9 H 2.741827 2.757851 2.194429 3.443703 3.889432 10 H 5.068930 4.615572 3.445577 3.878726 3.423866 11 N 6.617830 5.609300 4.241213 3.668413 2.433119 12 O 7.152207 6.349878 5.000843 4.712905 3.599763 13 O 7.503320 6.339628 5.005633 4.102979 2.747500 14 H 5.966037 4.576304 3.449902 2.123865 1.081490 15 H 4.165661 2.668041 2.182960 1.084992 2.113908 16 H 2.205265 1.085401 2.110831 2.640408 3.994623 17 C 1.516227 2.501409 3.757632 4.899051 6.140869 18 C 2.544590 3.178579 4.544983 5.467033 6.796063 19 C 3.819828 4.443727 5.794302 6.636253 7.972351 20 C 4.331163 5.081227 6.350357 7.260564 8.541827 21 C 3.823416 4.694033 5.822299 6.852667 8.041441 22 C 2.527987 3.502227 4.566612 5.715351 6.866363 23 H 2.726778 3.693346 4.495817 5.709397 6.718777 24 H 4.672520 5.542729 6.560524 7.589230 8.706024 25 O 5.692475 6.393421 7.660368 8.495906 9.780921 26 C 6.541962 7.294889 8.473990 9.341478 10.563258 27 H 7.534899 8.249628 9.453257 10.267403 11.506274 28 H 6.526700 7.140928 8.222691 9.013013 10.176773 29 H 6.536234 7.470990 8.627171 9.623977 10.819543 30 H 4.695960 5.192752 6.547889 7.269834 8.623994 31 H 2.750169 3.120460 4.451896 5.251329 6.585222 32 H 1.094953 2.132120 2.719676 4.145796 5.102095 33 O 1.458360 2.397330 3.253076 4.513362 5.580965 34 H 1.980676 3.230187 4.117624 5.433576 6.483890 6 7 8 9 10 6 C 0.000000 7 C 1.426795 0.000000 8 C 2.427023 1.358627 0.000000 9 H 3.400424 2.105140 1.082759 0.000000 10 H 2.159779 1.081318 2.123434 2.428619 0.000000 11 N 1.368049 2.432730 3.672899 4.536141 2.652134 12 O 2.291211 2.739837 4.097644 4.734338 2.419243 13 O 2.290469 3.593959 4.716510 5.664048 3.918842 14 H 2.165202 3.425483 3.887897 4.970502 4.309666 15 H 3.405321 3.882741 3.437500 4.347523 4.963714 16 H 4.830522 4.573624 3.457101 3.831488 5.537295 17 C 6.556211 5.777911 4.436515 4.126393 6.444868 18 C 7.416951 6.793123 5.463858 5.278735 7.548373 19 C 8.645649 8.047650 6.727072 6.522136 8.797097 20 C 9.112263 8.435769 7.136353 6.840743 9.107803 21 C 8.438907 7.654340 6.395179 6.007184 8.229393 22 C 7.165444 6.312629 5.037901 4.615754 6.870086 23 H 6.825927 5.870404 4.683147 4.158164 6.303901 24 H 9.021765 8.203294 7.008174 6.572294 8.701498 25 O 10.404157 9.766339 8.479946 8.194319 10.443813 26 C 11.096326 10.408933 9.167655 8.823206 11.012145 27 H 12.095836 11.446391 10.201223 9.878605 12.072047 28 H 10.710964 10.084942 8.910816 8.632028 10.693213 29 H 11.224911 10.415728 9.168346 8.702988 10.928476 30 H 9.396767 8.881063 7.573353 7.426103 9.672779 31 H 7.287155 6.759279 5.468137 5.385276 7.563117 32 H 5.094027 4.033668 2.726471 2.124900 4.513501 33 O 5.765316 4.860240 3.583008 3.163874 5.417182 34 H 6.579552 5.564017 4.292773 3.682118 6.003515 11 12 13 14 15 11 N 0.000000 12 O 1.281977 0.000000 13 O 1.271293 2.211125 0.000000 14 H 2.656468 3.932724 2.437004 0.000000 15 H 4.544470 5.673213 4.759389 2.444127 0.000000 16 H 6.174591 7.053867 6.733460 4.681279 2.391264 17 C 7.907242 8.498589 8.719827 7.007797 4.945649 18 C 8.784638 9.485246 9.489741 7.550396 5.260220 19 C 10.007428 10.728396 10.673334 8.672685 6.330006 20 C 10.447785 11.100512 11.156442 9.276778 7.044081 21 C 9.734852 10.284088 10.522302 8.851700 6.820324 22 C 8.464621 8.972276 9.311585 7.745252 5.828144 23 H 8.058528 8.449701 8.974293 7.647371 5.997528 24 H 10.267967 10.754670 11.071786 9.518634 7.608977 25 O 11.731648 12.408396 12.398629 10.464343 8.198781 26 C 12.383072 12.994982 13.076513 11.264045 9.116704 27 H 13.386489 14.030276 14.044323 12.168079 9.975136 28 H 11.955267 12.579365 12.607014 10.841417 8.794508 29 H 12.503193 13.018450 13.282948 11.594556 9.512141 30 H 10.757688 11.535381 11.358986 9.251654 6.842236 31 H 8.646264 9.395972 9.298510 7.285760 4.964488 32 H 6.370285 6.746140 7.364980 6.125171 4.654582 33 O 7.059533 7.514690 7.977727 6.524259 4.818330 34 H 7.851122 8.214060 8.823800 7.450860 5.749098 16 17 18 19 20 16 H 0.000000 17 C 2.664412 0.000000 18 C 2.884063 1.401576 0.000000 19 C 4.040853 2.425944 1.383590 0.000000 20 C 4.832032 2.815057 2.414993 1.401172 0.000000 21 C 4.708532 2.435260 2.782741 2.412819 1.393400 22 C 3.745118 1.390747 2.391865 2.767872 2.409035 23 H 4.175809 2.145562 3.380860 3.852792 3.383940 24 H 5.626351 3.404122 3.864138 3.402943 2.161085 25 O 6.054623 4.176501 3.625996 2.348173 1.363967 26 C 7.063070 5.056136 4.804262 3.655365 2.390209 27 H 7.940246 6.030785 5.625750 4.363297 3.262272 28 H 6.915939 5.103123 5.027978 4.017969 2.711631 29 H 7.386802 5.106945 5.033299 4.022121 2.715112 30 H 4.639158 3.412147 2.152676 1.083746 2.144032 31 H 2.680422 2.154794 1.083610 2.132912 3.391643 32 H 3.045306 2.120864 3.407947 4.543027 4.773633 33 O 2.980360 2.453108 2.991177 4.307988 5.054796 34 H 3.790157 2.556010 3.083140 4.239446 4.872577 21 22 23 24 25 21 C 0.000000 22 C 1.395841 0.000000 23 H 2.138399 1.085033 0.000000 24 H 1.081624 2.144793 2.445031 0.000000 25 O 2.438655 3.688195 4.569543 2.729839 0.000000 26 C 2.819155 4.214001 4.852782 2.524454 1.426202 27 H 3.882230 5.271240 5.938014 3.604113 2.015503 28 H 2.805304 4.138877 4.647589 2.322885 2.088115 29 H 2.806249 4.138779 4.642122 2.315643 2.088332 30 H 3.387508 3.851528 4.936370 4.292055 2.539689 31 H 3.866280 3.378192 4.283455 4.947717 4.480410 32 H 3.964165 2.571037 2.315009 4.616790 6.125634 33 O 4.763052 3.591510 3.865946 5.662219 6.364323 34 H 4.562411 3.490135 3.760818 5.408104 6.133635 26 27 28 29 30 26 C 0.000000 27 H 1.087444 0.000000 28 H 1.093392 1.780363 0.000000 29 H 1.093407 1.780211 1.786201 0.000000 30 H 3.963017 4.433492 4.453199 4.455809 0.000000 31 H 5.752783 6.495841 6.016900 6.021404 2.469945 32 H 6.777026 7.823768 6.687159 6.644238 5.511114 33 O 7.333667 8.269505 7.499995 7.254110 5.003838 34 H 7.045825 7.971617 7.311631 6.844441 4.947579 31 32 33 34 31 H 0.000000 32 H 3.781104 0.000000 33 O 2.801313 2.075237 0.000000 34 H 3.055716 2.346707 0.967492 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733004 1.129495 -0.256904 2 6 0 -0.213815 0.423033 0.663721 3 6 0 -1.540809 0.196504 0.416705 4 6 0 -2.371729 -0.487577 1.395055 5 6 0 -3.690237 -0.734917 1.191478 6 6 0 -4.332097 -0.327086 -0.018787 7 6 0 -3.548840 0.348922 -1.001266 8 6 0 -2.229335 0.600995 -0.798208 9 1 0 -1.675614 1.125239 -1.566927 10 1 0 -4.034253 0.662857 -1.915086 11 7 0 -5.660385 -0.579130 -0.227786 12 8 0 -6.226375 -0.151867 -1.295759 13 8 0 -6.333161 -1.233274 0.629917 14 1 0 -4.279051 -1.245634 1.941202 15 1 0 -1.904982 -0.806188 2.321253 16 1 0 0.197097 0.084188 1.609464 17 6 0 2.154481 0.620874 -0.116718 18 6 0 2.910195 0.876446 1.035668 19 6 0 4.201364 0.396616 1.165928 20 6 0 4.778685 -0.364827 0.141142 21 6 0 4.042695 -0.629550 -1.012029 22 6 0 2.744299 -0.130371 -1.127620 23 1 0 2.188764 -0.336374 -2.036598 24 1 0 4.463314 -1.207721 -1.823638 25 8 0 6.054728 -0.796144 0.355818 26 6 0 6.674671 -1.577631 -0.663495 27 1 0 7.668809 -1.814665 -0.291955 28 1 0 6.122800 -2.504235 -0.843355 29 1 0 6.759879 -1.015675 -1.597563 30 1 0 4.785795 0.600608 2.055497 31 1 0 2.482582 1.465826 1.838158 32 1 0 0.426061 0.968625 -1.295571 33 8 0 0.658040 2.560161 0.015842 34 1 0 1.320443 3.000508 -0.534937 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0880385 0.1028445 0.1017183 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1382.9791225251 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.43D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.79D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237266/Gau-2859778.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999945 -0.010478 0.000387 0.000071 Ang= -1.20 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 21692163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2567. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2540 913. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2432. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2536 2186. Error on total polarization charges = 0.02457 SCF Done: E(RB3LYP) = -935.977454425 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000352770 0.002263081 0.002232320 2 6 0.000081895 -0.000755577 -0.001194979 3 6 0.000703393 0.000327927 0.000508256 4 6 -0.000262465 0.000215696 -0.000409683 5 6 0.000708937 0.001025166 0.000040296 6 6 -0.002477697 0.000065717 -0.000175119 7 6 0.000616997 -0.000933141 0.000717596 8 6 -0.000539556 -0.000041718 -0.000041089 9 1 0.000122464 -0.000050263 0.000090090 10 1 -0.000264320 0.000077749 -0.000197085 11 7 0.003536354 -0.000160860 -0.006311760 12 8 -0.002721989 0.000666854 0.003553007 13 8 0.000874770 -0.000589100 0.002577339 14 1 -0.000224686 -0.000052405 -0.000243254 15 1 0.000092150 -0.000122987 0.000051999 16 1 0.000156630 -0.000358119 0.000150855 17 6 0.000095023 -0.000091965 0.000006242 18 6 0.000319260 -0.000092847 0.000017689 19 6 -0.001067745 0.001234221 -0.000665907 20 6 0.001340693 -0.000944854 0.000728759 21 6 0.000514688 0.000172567 -0.000127682 22 6 -0.000005907 0.000233293 -0.000666548 23 1 0.000026098 -0.000133851 0.000290248 24 1 0.000212757 -0.000659559 0.000394968 25 8 -0.000386642 -0.000197047 0.000032617 26 6 -0.000934712 0.001013771 -0.000626763 27 1 0.000043822 0.000098860 -0.000040743 28 1 -0.000156318 -0.000302392 -0.000075638 29 1 -0.000203992 -0.000140177 0.000232835 30 1 0.000197644 -0.000109207 0.000186689 31 1 0.000103075 -0.000076652 -0.000086430 32 1 -0.000088059 -0.000468305 -0.000232779 33 8 -0.000302700 -0.001305355 -0.000854627 34 1 0.000242906 0.000191478 0.000138283 ------------------------------------------------------------------- Cartesian Forces: Max 0.006311760 RMS 0.001075564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003934615 RMS 0.000638541 Search for a local minimum. Step number 10 out of a maximum of 177 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 5 4 3 7 8 9 10 DE= 5.36D-06 DEPred=-2.42D-04 R=-2.22D-02 Trust test=-2.22D-02 RLast= 3.04D-01 DXMaxT set to 1.78D-01 ITU= -1 0 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00241 0.00369 0.00374 0.00437 0.01021 Eigenvalues --- 0.01166 0.01464 0.01474 0.01564 0.01686 Eigenvalues --- 0.01836 0.01844 0.01945 0.02002 0.02077 Eigenvalues --- 0.02099 0.02129 0.02135 0.02162 0.02175 Eigenvalues --- 0.02181 0.02192 0.02193 0.02203 0.02222 Eigenvalues --- 0.02291 0.05842 0.06390 0.08168 0.09742 Eigenvalues --- 0.10287 0.10870 0.15431 0.15968 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16013 0.16024 0.16076 0.16565 Eigenvalues --- 0.18313 0.19752 0.21746 0.21989 0.22009 Eigenvalues --- 0.22975 0.23035 0.23121 0.24089 0.24402 Eigenvalues --- 0.24935 0.24998 0.25004 0.25167 0.26508 Eigenvalues --- 0.27925 0.31021 0.31249 0.32395 0.33197 Eigenvalues --- 0.33740 0.34794 0.34813 0.34839 0.35061 Eigenvalues --- 0.35065 0.35190 0.35314 0.35342 0.35421 Eigenvalues --- 0.35462 0.35516 0.35641 0.35982 0.38408 Eigenvalues --- 0.39212 0.40969 0.41662 0.42301 0.43980 Eigenvalues --- 0.44282 0.44453 0.45586 0.46293 0.46677 Eigenvalues --- 0.46898 0.47032 0.48025 0.49811 0.53556 Eigenvalues --- 0.65264 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-3.39156979D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.42033 0.28797 0.29171 Iteration 1 RMS(Cart)= 0.02116686 RMS(Int)= 0.00020649 Iteration 2 RMS(Cart)= 0.00026731 RMS(Int)= 0.00000913 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83024 -0.00083 -0.00232 -0.00038 -0.00270 2.82754 R2 2.86525 0.00005 0.00053 -0.00025 0.00029 2.86554 R3 2.06916 -0.00023 -0.00010 -0.00023 -0.00033 2.06883 R4 2.75590 0.00129 0.00453 -0.00000 0.00453 2.76044 R5 2.58640 0.00023 0.00085 0.00018 0.00102 2.58743 R6 2.05111 -0.00005 -0.00018 0.00000 -0.00018 2.05093 R7 2.74860 -0.00046 -0.00151 0.00014 -0.00136 2.74724 R8 2.74739 -0.00040 -0.00103 -0.00020 -0.00123 2.74616 R9 2.56410 -0.00007 0.00023 0.00010 0.00033 2.56444 R10 2.05034 -0.00005 -0.00011 -0.00002 -0.00013 2.05021 R11 2.70109 -0.00054 -0.00181 0.00013 -0.00169 2.69940 R12 2.04372 -0.00022 -0.00036 -0.00015 -0.00051 2.04321 R13 2.69625 -0.00045 -0.00125 -0.00024 -0.00148 2.69477 R14 2.58524 0.00125 0.00419 -0.00087 0.00332 2.58856 R15 2.56743 0.00009 0.00057 -0.00001 0.00056 2.56799 R16 2.04339 -0.00016 -0.00017 -0.00009 -0.00025 2.04314 R17 2.04612 -0.00008 -0.00017 -0.00001 -0.00018 2.04594 R18 2.42259 -0.00393 -0.00798 0.00080 -0.00718 2.41540 R19 2.40239 0.00248 0.00720 -0.00062 0.00659 2.40898 R20 2.64860 -0.00023 -0.00155 0.00071 -0.00084 2.64776 R21 2.62813 0.00005 0.00051 -0.00002 0.00049 2.62862 R22 2.61461 0.00039 0.00138 -0.00029 0.00109 2.61570 R23 2.04773 0.00002 -0.00018 0.00011 -0.00007 2.04766 R24 2.64783 -0.00085 -0.00106 -0.00104 -0.00211 2.64573 R25 2.04798 -0.00012 -0.00029 0.00004 -0.00024 2.04774 R26 2.63314 0.00065 0.00106 -0.00021 0.00086 2.63400 R27 2.57752 0.00174 0.00162 0.00205 0.00367 2.58119 R28 2.63776 0.00003 -0.00039 0.00011 -0.00028 2.63748 R29 2.04397 -0.00074 -0.00079 -0.00052 -0.00131 2.04267 R30 2.05042 -0.00007 -0.00001 -0.00010 -0.00011 2.05030 R31 2.69513 0.00077 0.00011 0.00149 0.00160 2.69673 R32 2.05497 -0.00001 0.00006 -0.00018 -0.00011 2.05486 R33 2.06621 -0.00031 -0.00026 -0.00042 -0.00069 2.06552 R34 2.06624 -0.00030 -0.00027 -0.00034 -0.00061 2.06563 R35 1.82830 -0.00015 -0.00017 -0.00004 -0.00021 1.82808 A1 1.95801 0.00052 0.00039 0.00163 0.00203 1.96004 A2 1.91407 -0.00004 0.00169 -0.00020 0.00149 1.91556 A3 1.89155 0.00017 0.00230 -0.00014 0.00216 1.89371 A4 1.87678 -0.00006 0.00072 -0.00065 0.00007 1.87684 A5 1.93904 -0.00047 -0.00074 -0.00117 -0.00190 1.93714 A6 1.88297 -0.00014 -0.00459 0.00050 -0.00409 1.87888 A7 2.18961 0.00037 -0.00115 0.00124 0.00016 2.18977 A8 2.03033 0.00003 0.00228 -0.00085 0.00149 2.03181 A9 2.06308 -0.00040 -0.00109 -0.00047 -0.00149 2.06159 A10 2.10636 -0.00035 0.00007 -0.00060 -0.00053 2.10583 A11 2.16994 0.00028 -0.00126 0.00107 -0.00019 2.16975 A12 2.00688 0.00007 0.00119 -0.00047 0.00073 2.00761 A13 2.14116 -0.00004 -0.00028 0.00001 -0.00027 2.14090 A14 2.05618 0.00011 0.00098 -0.00013 0.00085 2.05703 A15 2.08584 -0.00007 -0.00070 0.00012 -0.00058 2.08526 A16 2.10760 -0.00001 -0.00116 0.00052 -0.00063 2.10696 A17 2.10729 -0.00025 -0.00028 -0.00070 -0.00098 2.10631 A18 2.06829 0.00026 0.00143 0.00018 0.00162 2.06991 A19 2.06203 0.00012 0.00201 -0.00078 0.00124 2.06327 A20 2.10923 0.00016 0.00051 0.00036 0.00088 2.11011 A21 2.11192 -0.00029 -0.00253 0.00042 -0.00211 2.10981 A22 2.11548 -0.00009 -0.00108 0.00043 -0.00065 2.11483 A23 2.06354 0.00034 0.00198 0.00022 0.00220 2.06575 A24 2.10415 -0.00024 -0.00091 -0.00065 -0.00156 2.10259 A25 2.13320 -0.00006 -0.00075 0.00031 -0.00043 2.13278 A26 2.07807 0.00016 0.00035 0.00037 0.00073 2.07880 A27 2.07190 -0.00011 0.00036 -0.00068 -0.00032 2.07158 A28 2.08809 0.00255 0.00714 0.00028 0.00744 2.09553 A29 2.10082 0.00008 -0.00274 0.00114 -0.00158 2.09924 A30 2.09427 -0.00263 -0.00445 -0.00142 -0.00586 2.08842 A31 2.11805 -0.00007 0.00075 -0.00082 -0.00006 2.11799 A32 2.10784 0.00018 -0.00101 0.00109 0.00008 2.10792 A33 2.05722 -0.00011 0.00018 -0.00020 -0.00002 2.05720 A34 2.11454 0.00013 -0.00023 0.00042 0.00019 2.11473 A35 2.08898 -0.00016 -0.00072 -0.00015 -0.00087 2.08812 A36 2.07963 0.00003 0.00095 -0.00027 0.00068 2.08032 A37 2.09915 0.00012 0.00038 -0.00058 -0.00020 2.09895 A38 2.11209 -0.00032 -0.00129 -0.00021 -0.00150 2.11059 A39 2.07194 0.00020 0.00091 0.00079 0.00170 2.07364 A40 2.08392 -0.00014 -0.00032 0.00072 0.00040 2.08432 A41 2.02885 -0.00183 -0.00268 -0.00198 -0.00467 2.02418 A42 2.17042 0.00197 0.00300 0.00126 0.00426 2.17468 A43 2.08508 0.00004 -0.00014 0.00002 -0.00012 2.08496 A44 2.11431 0.00028 0.00075 0.00026 0.00101 2.11532 A45 2.08375 -0.00032 -0.00060 -0.00028 -0.00088 2.08287 A46 2.12643 -0.00004 0.00014 -0.00039 -0.00025 2.12618 A47 2.08789 -0.00023 -0.00088 -0.00027 -0.00115 2.08674 A48 2.06887 0.00027 0.00074 0.00066 0.00140 2.07027 A49 2.05720 0.00306 0.00511 0.00099 0.00610 2.06330 A50 1.84693 0.00023 0.00102 -0.00105 -0.00003 1.84689 A51 1.94178 -0.00020 -0.00038 -0.00027 -0.00065 1.94113 A52 1.94208 -0.00018 -0.00030 -0.00079 -0.00108 1.94099 A53 1.91018 -0.00001 -0.00013 0.00037 0.00024 1.91042 A54 1.90992 -0.00001 -0.00011 0.00057 0.00046 1.91038 A55 1.91172 0.00018 -0.00007 0.00113 0.00105 1.91277 A56 1.88056 -0.00032 -0.00247 0.00013 -0.00234 1.87823 D1 -2.61240 0.00017 -0.01462 0.01998 0.00535 -2.60705 D2 0.54960 -0.00007 -0.03298 0.02449 -0.00848 0.54112 D3 -0.52811 0.00040 -0.01233 0.02007 0.00773 -0.52037 D4 2.63390 0.00016 -0.03068 0.02458 -0.00609 2.62781 D5 1.52343 0.00031 -0.01557 0.02048 0.00490 1.52833 D6 -1.59775 0.00007 -0.03393 0.02499 -0.00893 -1.60668 D7 -1.21557 0.00002 -0.03937 0.03085 -0.00852 -1.22409 D8 1.91294 0.00007 -0.04497 0.03638 -0.00859 1.90435 D9 2.96161 -0.00021 -0.04218 0.03054 -0.01165 2.94996 D10 -0.19306 -0.00016 -0.04778 0.03606 -0.01172 -0.20478 D11 0.90478 0.00026 -0.03666 0.03098 -0.00568 0.89910 D12 -2.24990 0.00031 -0.04225 0.03650 -0.00575 -2.25564 D13 3.06743 0.00031 0.05907 -0.02269 0.03638 3.10381 D14 0.90865 -0.00015 0.05748 -0.02387 0.03361 0.94225 D15 -1.14442 0.00028 0.05977 -0.02272 0.03706 -1.10737 D16 -3.12727 -0.00052 -0.01936 -0.00189 -0.02126 3.13465 D17 0.01291 -0.00045 -0.01811 -0.00061 -0.01873 -0.00583 D18 -0.00644 -0.00028 -0.00072 -0.00648 -0.00719 -0.01363 D19 3.13374 -0.00020 0.00053 -0.00520 -0.00466 3.12908 D20 -3.13988 0.00013 0.00703 -0.00202 0.00500 -3.13488 D21 0.00310 0.00010 0.00410 -0.00112 0.00298 0.00608 D22 0.00300 0.00006 0.00589 -0.00319 0.00270 0.00570 D23 -3.13720 0.00004 0.00296 -0.00229 0.00068 -3.13653 D24 3.13672 -0.00001 -0.00646 0.00219 -0.00427 3.13245 D25 -0.01015 -0.00008 -0.01100 0.00336 -0.00764 -0.01779 D26 -0.00621 0.00006 -0.00528 0.00341 -0.00187 -0.00808 D27 3.13010 -0.00001 -0.00982 0.00458 -0.00524 3.12486 D28 0.00152 -0.00013 -0.00245 0.00102 -0.00142 0.00010 D29 -3.14066 -0.00000 -0.00239 0.00161 -0.00078 -3.14145 D30 -3.14148 -0.00010 0.00053 0.00010 0.00063 -3.14085 D31 -0.00048 0.00002 0.00058 0.00069 0.00127 0.00079 D32 -0.00316 0.00007 -0.00193 0.00113 -0.00080 -0.00396 D33 3.13805 0.00010 0.00108 0.00065 0.00173 3.13979 D34 3.13901 -0.00005 -0.00198 0.00056 -0.00142 3.13759 D35 -0.00296 -0.00002 0.00103 0.00008 0.00111 -0.00185 D36 -0.00002 0.00005 0.00251 -0.00091 0.00161 0.00159 D37 -3.13588 -0.00004 0.00352 -0.00210 0.00141 -3.13446 D38 -3.14123 0.00002 -0.00049 -0.00043 -0.00092 3.14103 D39 0.00610 -0.00007 0.00051 -0.00162 -0.00112 0.00498 D40 3.08858 0.00071 0.04651 0.00771 0.05422 -3.14039 D41 -0.05318 0.00061 0.03942 0.01430 0.05372 0.00054 D42 -0.05341 0.00074 0.04960 0.00722 0.05682 0.00341 D43 3.08802 0.00064 0.04250 0.01381 0.05631 -3.13885 D44 0.00486 -0.00012 0.00127 -0.00148 -0.00021 0.00465 D45 -3.13147 -0.00005 0.00579 -0.00265 0.00315 -3.12832 D46 3.14059 -0.00002 0.00026 -0.00025 0.00000 3.14059 D47 0.00426 0.00005 0.00478 -0.00142 0.00336 0.00762 D48 3.12786 -0.00006 -0.00739 0.00413 -0.00325 3.12461 D49 -0.02170 -0.00003 -0.00782 0.00472 -0.00310 -0.02480 D50 -0.00102 -0.00011 -0.00193 -0.00125 -0.00318 -0.00420 D51 3.13261 -0.00008 -0.00237 -0.00066 -0.00303 3.12957 D52 -3.12157 0.00001 0.00558 -0.00405 0.00154 -3.12004 D53 0.02387 -0.00011 0.00341 -0.00507 -0.00166 0.02222 D54 0.00738 0.00006 0.00019 0.00128 0.00147 0.00885 D55 -3.13036 -0.00006 -0.00198 0.00026 -0.00173 -3.13208 D56 -0.00488 0.00009 0.00200 0.00061 0.00261 -0.00227 D57 3.13514 0.00008 0.00196 0.00049 0.00244 3.13758 D58 -3.13855 0.00006 0.00244 0.00003 0.00247 -3.13608 D59 0.00147 0.00005 0.00240 -0.00009 0.00230 0.00377 D60 0.00453 -0.00001 -0.00028 0.00004 -0.00024 0.00429 D61 -3.14125 -0.00003 -0.00094 0.00033 -0.00062 3.14132 D62 -3.13552 -0.00001 -0.00023 0.00016 -0.00008 -3.13560 D63 0.00188 -0.00002 -0.00090 0.00045 -0.00045 0.00143 D64 0.00165 -0.00004 -0.00143 -0.00001 -0.00144 0.00021 D65 3.13327 0.00003 -0.00031 0.00051 0.00020 3.13347 D66 -3.13539 -0.00001 -0.00069 -0.00032 -0.00101 -3.13640 D67 -0.00378 0.00005 0.00043 0.00021 0.00064 -0.00314 D68 3.13843 0.00003 0.00380 -0.01252 -0.00872 3.12971 D69 -0.00758 0.00001 0.00309 -0.01221 -0.00913 -0.01671 D70 -0.00776 0.00002 0.00148 -0.00067 0.00081 -0.00694 D71 3.13002 0.00013 0.00363 0.00034 0.00397 3.13400 D72 -3.13955 -0.00005 0.00038 -0.00119 -0.00081 -3.14036 D73 -0.00177 0.00006 0.00253 -0.00018 0.00235 0.00058 D74 -3.13761 0.00000 0.00156 -0.00843 -0.00687 3.13870 D75 -1.06445 0.00003 0.00181 -0.00876 -0.00694 -1.07140 D76 1.07256 -0.00002 0.00124 -0.00806 -0.00682 1.06575 Item Value Threshold Converged? Maximum Force 0.003935 0.000450 NO RMS Force 0.000639 0.000300 NO Maximum Displacement 0.109950 0.001800 NO RMS Displacement 0.021139 0.001200 NO Predicted change in Energy=-1.714895D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008654 0.048082 0.003566 2 6 0 0.039260 0.002502 1.498827 3 6 0 1.169939 0.013237 2.270954 4 6 0 1.077525 -0.026039 3.721259 5 6 0 2.170434 -0.009453 4.525522 6 6 0 3.484901 0.048615 3.969369 7 6 0 3.615421 0.083546 2.549775 8 6 0 2.522604 0.064264 1.742277 9 1 0 2.668566 0.079632 0.669609 10 1 0 4.609489 0.120733 2.126216 11 7 0 4.590560 0.067650 4.777774 12 8 0 5.759298 0.121085 4.263063 13 8 0 4.460580 0.032994 6.045435 14 1 0 2.064458 -0.039969 5.601101 15 1 0 0.088578 -0.069662 4.165261 16 1 0 -0.921987 -0.049047 2.000063 17 6 0 -1.231488 0.741836 -0.525736 18 6 0 -2.498261 0.152867 -0.418165 19 6 0 -3.630298 0.798391 -0.884763 20 6 0 -3.528084 2.063744 -1.475183 21 6 0 -2.276171 2.665030 -1.593495 22 6 0 -1.145899 1.995741 -1.121803 23 1 0 -0.177399 2.473281 -1.227314 24 1 0 -2.163204 3.637771 -2.051129 25 8 0 -4.699334 2.619828 -1.904888 26 6 0 -4.652364 3.915608 -2.500890 27 1 0 -5.678790 4.157116 -2.766459 28 1 0 -4.273242 4.661182 -1.797258 29 1 0 -4.033798 3.914202 -3.402115 30 1 0 -4.607698 0.337717 -0.802931 31 1 0 -2.596674 -0.828248 0.031126 32 1 0 0.878714 0.599162 -0.367704 33 8 0 0.100445 -1.318645 -0.503830 34 1 0 0.044866 -1.277047 -1.468715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496268 0.000000 3 C 2.547714 1.369208 0.000000 4 C 3.869008 2.453165 1.453777 0.000000 5 C 5.012454 3.701747 2.466695 1.357042 0.000000 6 C 5.273698 4.240064 2.871396 2.421278 1.428461 7 C 4.415112 3.728269 2.462330 2.797373 2.449533 8 C 3.056685 2.496013 1.453205 2.452096 2.806405 9 H 2.742215 2.758043 2.194219 3.443130 3.888977 10 H 5.067407 4.614607 3.444273 3.878205 3.423829 11 N 6.617198 5.609820 4.241198 3.669661 2.434458 12 O 7.156714 6.354046 5.004233 4.715314 3.600815 13 O 7.504936 6.341976 5.007537 4.104916 2.748946 14 H 5.963764 4.575138 3.448605 2.123213 1.081218 15 H 4.164128 2.667867 2.182800 1.084923 2.113656 16 H 2.204886 1.085306 2.110311 2.638389 3.992816 17 C 1.516380 2.502053 3.757550 4.894706 6.136181 18 C 2.544299 3.183784 4.550445 5.472942 6.801699 19 C 3.820218 4.447538 5.798042 6.637675 7.973224 20 C 4.331063 5.081278 6.348979 7.251333 8.531103 21 C 3.823538 4.691772 5.817357 6.836355 8.022938 22 C 2.528403 3.499329 4.561165 5.699690 6.849172 23 H 2.726036 3.685584 4.483861 5.684172 6.691144 24 H 4.671682 5.537889 6.551908 7.566128 8.679574 25 O 5.693964 6.394524 7.660309 8.486828 9.770210 26 C 6.554018 7.302155 8.479281 9.331846 10.551168 27 H 7.543489 8.255276 9.457926 10.258513 11.495374 28 H 6.546624 7.152981 8.232980 9.003043 10.164317 29 H 6.548814 7.477328 8.630187 9.612158 10.804397 30 H 4.695213 5.196602 6.552491 7.274777 8.628790 31 H 2.748899 3.129287 4.462320 5.268811 6.602677 32 H 1.094777 2.131812 2.718572 4.141258 5.097314 33 O 1.460759 2.399960 3.258397 4.525140 5.594034 34 H 1.981134 3.231653 4.112876 5.437577 6.485038 6 7 8 9 10 6 C 0.000000 7 C 1.426009 0.000000 8 C 2.426149 1.358924 0.000000 9 H 3.399380 2.105131 1.082663 0.000000 10 H 2.160350 1.081183 2.122661 2.427051 0.000000 11 N 1.369804 2.432104 3.672969 4.535552 2.652157 12 O 2.294426 2.744626 4.102899 4.739964 2.426556 13 O 2.293959 3.596733 4.719524 5.666834 3.923028 14 H 2.165191 3.425103 3.887324 4.969795 4.310201 15 H 3.404023 3.882254 3.437044 4.347208 4.963124 16 H 4.827874 4.572509 3.456081 3.831284 5.535519 17 C 6.552164 5.777945 4.438039 4.132527 6.444815 18 C 7.420212 6.796365 5.466666 5.280598 7.549505 19 C 8.645856 8.050311 6.730415 6.527509 8.798825 20 C 9.104166 8.435113 7.138682 6.850934 9.108538 21 C 8.425024 7.651249 6.396843 6.021324 8.229339 22 C 7.152317 6.309291 5.038995 4.629338 6.869482 23 H 6.804187 5.861973 4.681009 4.174612 6.300392 24 H 9.001641 8.197155 7.008329 6.588533 8.699951 25 O 10.397102 9.767902 8.484639 8.207714 10.447462 26 C 11.092023 10.418742 9.182455 8.852276 11.026927 27 H 12.092328 11.455946 10.214842 9.905089 12.086329 28 H 10.710674 10.103586 8.935518 8.675524 10.719713 29 H 11.216612 10.421588 9.180043 8.729521 10.938888 30 H 9.399393 8.883970 7.575887 7.428256 9.673858 31 H 7.298233 6.764990 5.470980 5.380953 7.564308 32 H 5.089745 4.033250 2.727729 2.132955 4.513005 33 O 5.773512 4.862684 3.581101 3.150775 5.414834 34 H 6.569930 5.545119 4.271858 3.646479 5.976045 11 12 13 14 15 11 N 0.000000 12 O 1.278175 0.000000 13 O 1.274779 2.207097 0.000000 14 H 2.659067 3.932954 2.438064 0.000000 15 H 4.545533 5.674770 4.760252 2.442667 0.000000 16 H 6.173935 7.056180 6.733781 4.678292 2.389509 17 C 7.904302 8.496412 8.722522 7.000901 4.940300 18 C 8.789564 9.492217 9.498314 7.555604 5.267737 19 C 10.009037 10.729556 10.680627 8.671766 6.331374 20 C 10.440127 11.088591 11.158064 9.261529 7.031804 21 C 9.720672 10.263513 10.519729 8.827247 6.799548 22 C 8.451598 8.955047 9.308829 7.723208 5.808862 23 H 8.036267 8.421486 8.964303 7.613777 5.968012 24 H 10.246610 10.723905 11.064506 9.484489 7.580178 25 O 11.724919 12.396383 12.401749 10.448123 8.185607 26 C 12.378101 12.982764 13.082818 11.242978 9.099257 27 H 13.382778 14.019044 14.052214 12.148641 9.958762 28 H 11.954019 12.569480 12.617750 10.816791 8.772570 29 H 12.493443 13.001824 13.284369 11.570743 9.493700 30 H 10.762210 11.540616 11.367790 9.255914 6.848642 31 H 8.659656 9.414499 9.312277 7.305625 4.987696 32 H 6.366808 6.744824 7.367405 6.118914 4.649668 33 O 7.069532 7.537818 7.983143 6.539307 4.833271 34 H 7.841567 8.213574 8.813467 7.455965 5.762064 16 17 18 19 20 16 H 0.000000 17 C 2.664760 0.000000 18 C 2.893654 1.401132 0.000000 19 C 4.046643 2.426188 1.384169 0.000000 20 C 4.830420 2.814825 2.414389 1.400058 0.000000 21 C 4.702519 2.435189 2.782389 2.412530 1.393853 22 C 3.738628 1.391006 2.391688 2.768045 2.409213 23 H 4.163233 2.145044 3.380154 3.852935 3.384708 24 H 5.616529 3.403139 3.863081 3.402184 2.161521 25 O 6.053089 4.177902 3.625047 2.345448 1.365907 26 C 7.063482 5.067194 4.810003 3.656984 2.396974 27 H 7.939692 6.038499 5.627101 4.360979 3.267283 28 H 6.916416 5.121553 5.037594 4.020843 2.721337 29 H 7.387438 5.117656 5.040781 4.025935 2.719009 30 H 4.646593 3.411589 2.152194 1.083617 2.143981 31 H 2.699712 2.153832 1.083574 2.133819 3.391180 32 H 3.044506 2.120916 3.406712 4.542933 4.774032 33 O 2.987762 2.453591 2.987634 4.306437 5.054731 34 H 3.804630 2.567914 3.100936 4.260901 4.891513 21 22 23 24 25 21 C 0.000000 22 C 1.395692 0.000000 23 H 2.139089 1.084974 0.000000 24 H 1.080933 2.143553 2.445022 0.000000 25 O 2.443507 3.691830 4.574766 2.736704 0.000000 26 C 2.834361 4.228838 4.871100 2.544680 1.427050 27 H 3.896150 5.284273 5.955634 3.625019 2.016158 28 H 2.830977 4.164263 4.678427 2.358830 2.088125 29 H 2.814390 4.149732 4.655946 2.323940 2.088069 30 H 3.387830 3.851593 4.936424 4.292307 2.535889 31 H 3.865889 3.377707 4.282132 4.946615 4.478677 32 H 3.965309 2.572578 2.316598 4.617395 6.128675 33 O 4.765012 3.594498 3.870313 5.664301 6.364936 34 H 4.576325 3.499916 3.764656 5.419430 6.154942 26 27 28 29 30 26 C 0.000000 27 H 1.087384 0.000000 28 H 1.093028 1.780169 0.000000 29 H 1.093084 1.780186 1.786303 0.000000 30 H 3.960601 4.426114 4.448920 4.458291 0.000000 31 H 5.756833 6.494596 6.023927 6.028540 2.469684 32 H 6.792800 7.836704 6.714632 6.658072 5.509854 33 O 7.346758 8.276655 7.520666 7.271500 4.999961 34 H 7.077643 7.998407 7.349596 6.879143 4.969615 31 32 33 34 31 H 0.000000 32 H 3.778212 0.000000 33 O 2.793048 2.074178 0.000000 34 H 3.070615 2.329740 0.967380 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732142 1.134673 -0.267122 2 6 0 -0.214138 0.442917 0.662849 3 6 0 -1.541486 0.212115 0.418698 4 6 0 -2.365502 -0.480153 1.396057 5 6 0 -3.682469 -0.737064 1.193186 6 6 0 -4.327844 -0.329747 -0.014326 7 6 0 -3.552488 0.356482 -0.994843 8 6 0 -2.234223 0.617314 -0.792803 9 1 0 -1.686781 1.151935 -1.558732 10 1 0 -4.040261 0.671756 -1.906784 11 7 0 -5.656467 -0.589019 -0.223853 12 8 0 -6.217544 -0.218471 -1.310875 13 8 0 -6.339427 -1.200704 0.661849 14 1 0 -4.265465 -1.254507 1.942453 15 1 0 -1.895548 -0.799231 2.320390 16 1 0 0.198058 0.106382 1.608749 17 6 0 2.153387 0.625287 -0.125716 18 6 0 2.916544 0.901498 1.016417 19 6 0 4.206550 0.417847 1.150168 20 6 0 4.774976 -0.365094 0.138210 21 6 0 4.032438 -0.648686 -1.006796 22 6 0 2.735298 -0.147362 -1.125362 23 1 0 2.172188 -0.370514 -2.025516 24 1 0 4.445595 -1.243922 -1.808926 25 8 0 6.052045 -0.795496 0.360816 26 6 0 6.672689 -1.609567 -0.633447 27 1 0 7.668603 -1.830056 -0.256693 28 1 0 6.123623 -2.543334 -0.779447 29 1 0 6.752878 -1.078754 -1.585624 30 1 0 4.794679 0.636903 2.033539 31 1 0 2.495541 1.510067 1.807956 32 1 0 0.422596 0.965224 -1.303464 33 8 0 0.663681 2.571653 -0.013705 34 1 0 1.304265 3.002558 -0.596625 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0803657 0.1029461 0.1017191 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1382.6804153597 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.43D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.82D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237266/Gau-2859778.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999973 0.007406 -0.000164 0.000058 Ang= 0.85 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 21595467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1816. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2193 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2167. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1581 953. Error on total polarization charges = 0.02457 SCF Done: E(RB3LYP) = -935.977639240 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000112213 0.001078496 0.000922311 2 6 0.000132334 -0.000378093 -0.000576506 3 6 0.000131664 0.000422782 0.000057422 4 6 -0.000050982 -0.000024257 -0.000088974 5 6 0.000223070 -0.000063200 0.000026239 6 6 -0.000375442 0.000020275 0.000414409 7 6 0.000226060 0.000090861 0.000231915 8 6 -0.000172238 -0.000014297 0.000005603 9 1 0.000057764 -0.000120081 0.000022636 10 1 -0.000086341 0.000019970 -0.000069726 11 7 0.001435796 0.000006146 -0.001768040 12 8 -0.001378699 -0.000134211 0.000994447 13 8 0.000025613 0.000065791 0.000246483 14 1 -0.000070361 0.000029876 -0.000075109 15 1 0.000034834 0.000043762 0.000016930 16 1 0.000033433 -0.000270463 0.000067069 17 6 0.000168774 0.000000831 0.000007551 18 6 0.000039010 -0.000029887 0.000073047 19 6 -0.000297096 0.000222586 -0.000180481 20 6 0.000150880 0.000071769 0.000100506 21 6 -0.000116963 0.000063845 -0.000057835 22 6 -0.000019855 0.000001906 -0.000282781 23 1 -0.000003677 -0.000028717 0.000108330 24 1 0.000006557 -0.000061969 0.000088549 25 8 0.000261079 -0.000224502 0.000200650 26 6 -0.000142207 0.000123483 -0.000286343 27 1 0.000016498 0.000057041 -0.000027823 28 1 0.000081222 -0.000131359 0.000037223 29 1 -0.000131950 0.000014351 0.000055464 30 1 0.000087142 -0.000017785 0.000073128 31 1 0.000017834 -0.000041726 -0.000005282 32 1 -0.000016069 -0.000225554 0.000020667 33 8 -0.000208160 -0.000617860 -0.000378975 34 1 0.000052691 0.000050187 0.000027297 ------------------------------------------------------------------- Cartesian Forces: Max 0.001768040 RMS 0.000355138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001671622 RMS 0.000179490 Search for a local minimum. Step number 11 out of a maximum of 177 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 5 4 3 7 8 9 10 11 DE= -1.85D-04 DEPred=-1.71D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 3.0000D-01 4.1047D-01 Trust test= 1.08D+00 RLast= 1.37D-01 DXMaxT set to 3.00D-01 ITU= 1 -1 0 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00252 0.00369 0.00378 0.00488 0.00976 Eigenvalues --- 0.01218 0.01464 0.01472 0.01539 0.01688 Eigenvalues --- 0.01842 0.01843 0.01961 0.01994 0.02002 Eigenvalues --- 0.02102 0.02130 0.02134 0.02156 0.02174 Eigenvalues --- 0.02182 0.02191 0.02193 0.02202 0.02223 Eigenvalues --- 0.02326 0.05825 0.06332 0.08184 0.09765 Eigenvalues --- 0.10291 0.10910 0.15138 0.15953 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16004 0.16036 0.16091 0.16609 Eigenvalues --- 0.18269 0.19751 0.21771 0.21997 0.22013 Eigenvalues --- 0.22716 0.22986 0.23066 0.24110 0.24473 Eigenvalues --- 0.24866 0.24997 0.25000 0.25172 0.26336 Eigenvalues --- 0.28151 0.30261 0.31057 0.32382 0.33021 Eigenvalues --- 0.33675 0.34788 0.34798 0.34831 0.35060 Eigenvalues --- 0.35076 0.35186 0.35315 0.35342 0.35407 Eigenvalues --- 0.35457 0.35507 0.35642 0.35882 0.38485 Eigenvalues --- 0.39180 0.40124 0.41266 0.42295 0.43917 Eigenvalues --- 0.44036 0.44795 0.45924 0.46588 0.46761 Eigenvalues --- 0.46841 0.47407 0.49489 0.49688 0.53553 Eigenvalues --- 0.71875 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-8.70758560D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.44561 0.39188 0.43841 -0.27590 Iteration 1 RMS(Cart)= 0.03168491 RMS(Int)= 0.00064322 Iteration 2 RMS(Cart)= 0.00092915 RMS(Int)= 0.00000312 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82754 -0.00045 0.00178 -0.00365 -0.00187 2.82566 R2 2.86554 -0.00006 -0.00020 -0.00012 -0.00032 2.86522 R3 2.06883 -0.00013 0.00024 -0.00075 -0.00052 2.06831 R4 2.76044 0.00064 -0.00304 0.00570 0.00267 2.76310 R5 2.58743 0.00001 -0.00068 0.00106 0.00038 2.58781 R6 2.05093 0.00001 0.00012 -0.00010 0.00002 2.05095 R7 2.74724 -0.00006 0.00091 -0.00121 -0.00030 2.74694 R8 2.74616 -0.00013 0.00083 -0.00146 -0.00062 2.74554 R9 2.56444 -0.00001 -0.00022 0.00038 0.00016 2.56459 R10 2.05021 -0.00002 0.00009 -0.00017 -0.00008 2.05013 R11 2.69940 -0.00017 0.00114 -0.00177 -0.00063 2.69877 R12 2.04321 -0.00007 0.00034 -0.00060 -0.00026 2.04294 R13 2.69477 -0.00013 0.00100 -0.00170 -0.00070 2.69406 R14 2.58856 -0.00025 -0.00264 0.00240 -0.00023 2.58832 R15 2.56799 0.00001 -0.00034 0.00053 0.00019 2.56819 R16 2.04314 -0.00005 0.00018 -0.00036 -0.00018 2.04296 R17 2.04594 -0.00002 0.00014 -0.00020 -0.00006 2.04587 R18 2.41540 -0.00167 0.00477 -0.00729 -0.00252 2.41288 R19 2.40898 0.00025 -0.00493 0.00701 0.00208 2.41106 R20 2.64776 -0.00002 0.00059 -0.00035 0.00024 2.64800 R21 2.62862 0.00008 -0.00032 0.00058 0.00026 2.62888 R22 2.61570 0.00007 -0.00074 0.00086 0.00013 2.61583 R23 2.04766 0.00003 0.00005 0.00009 0.00014 2.04780 R24 2.64573 -0.00014 0.00140 -0.00245 -0.00106 2.64467 R25 2.04774 -0.00007 0.00017 -0.00035 -0.00018 2.04756 R26 2.63400 -0.00007 -0.00065 0.00045 -0.00020 2.63380 R27 2.58119 -0.00013 -0.00262 0.00434 0.00173 2.58292 R28 2.63748 0.00005 0.00018 -0.00007 0.00011 2.63759 R29 2.04267 -0.00009 0.00092 -0.00152 -0.00060 2.04207 R30 2.05030 -0.00003 0.00008 -0.00021 -0.00013 2.05017 R31 2.69673 0.00014 -0.00107 0.00281 0.00174 2.69847 R32 2.05486 0.00000 0.00007 -0.00014 -0.00007 2.05479 R33 2.06552 -0.00004 0.00049 -0.00088 -0.00039 2.06513 R34 2.06563 -0.00012 0.00039 -0.00099 -0.00059 2.06504 R35 1.82808 -0.00003 0.00014 -0.00022 -0.00008 1.82800 A1 1.96004 0.00024 -0.00143 0.00375 0.00232 1.96236 A2 1.91556 -0.00005 -0.00105 0.00154 0.00049 1.91605 A3 1.89371 0.00007 -0.00138 0.00198 0.00060 1.89431 A4 1.87684 0.00001 -0.00002 0.00004 0.00002 1.87686 A5 1.93714 -0.00028 0.00125 -0.00382 -0.00257 1.93457 A6 1.87888 0.00000 0.00282 -0.00380 -0.00098 1.87790 A7 2.18977 0.00017 -0.00005 0.00146 0.00139 2.19115 A8 2.03181 -0.00001 -0.00099 0.00092 -0.00009 2.03172 A9 2.06159 -0.00016 0.00104 -0.00231 -0.00128 2.06031 A10 2.10583 -0.00012 0.00034 -0.00117 -0.00083 2.10500 A11 2.16975 0.00012 0.00017 0.00080 0.00097 2.17072 A12 2.00761 0.00000 -0.00050 0.00037 -0.00014 2.00747 A13 2.14090 0.00002 0.00019 -0.00013 0.00006 2.14096 A14 2.05703 0.00002 -0.00060 0.00081 0.00021 2.05724 A15 2.08526 -0.00004 0.00041 -0.00068 -0.00027 2.08498 A16 2.10696 -0.00005 0.00045 -0.00049 -0.00004 2.10692 A17 2.10631 -0.00006 0.00064 -0.00160 -0.00096 2.10535 A18 2.06991 0.00011 -0.00109 0.00210 0.00100 2.07091 A19 2.06327 0.00006 -0.00086 0.00089 0.00003 2.06330 A20 2.11011 0.00018 -0.00064 0.00155 0.00090 2.11101 A21 2.10981 -0.00024 0.00151 -0.00245 -0.00094 2.10887 A22 2.11483 -0.00001 0.00044 -0.00038 0.00006 2.11489 A23 2.06575 0.00010 -0.00150 0.00256 0.00106 2.06681 A24 2.10259 -0.00009 0.00106 -0.00218 -0.00112 2.10147 A25 2.13278 -0.00002 0.00030 -0.00026 0.00004 2.13281 A26 2.07880 0.00007 -0.00052 0.00123 0.00070 2.07950 A27 2.07158 -0.00005 0.00024 -0.00100 -0.00076 2.07082 A28 2.09553 0.00054 -0.00507 0.00810 0.00301 2.09854 A29 2.09924 -0.00021 0.00088 -0.00142 -0.00054 2.09869 A30 2.08842 -0.00033 0.00423 -0.00668 -0.00247 2.08595 A31 2.11799 -0.00012 0.00004 -0.00096 -0.00093 2.11706 A32 2.10792 0.00014 -0.00006 0.00117 0.00111 2.10903 A33 2.05720 -0.00002 0.00003 -0.00016 -0.00014 2.05707 A34 2.11473 -0.00001 -0.00014 0.00032 0.00018 2.11491 A35 2.08812 -0.00001 0.00058 -0.00087 -0.00029 2.08782 A36 2.08032 0.00003 -0.00044 0.00055 0.00011 2.08043 A37 2.09895 -0.00001 0.00010 -0.00049 -0.00040 2.09855 A38 2.11059 -0.00008 0.00103 -0.00182 -0.00080 2.10980 A39 2.07364 0.00009 -0.00112 0.00232 0.00119 2.07483 A40 2.08432 0.00009 -0.00020 0.00096 0.00075 2.08507 A41 2.02418 -0.00031 0.00331 -0.00563 -0.00232 2.02186 A42 2.17468 0.00022 -0.00311 0.00467 0.00156 2.17624 A43 2.08496 -0.00005 0.00006 -0.00029 -0.00023 2.08473 A44 2.11532 0.00005 -0.00073 0.00113 0.00040 2.11572 A45 2.08287 0.00000 0.00066 -0.00082 -0.00016 2.08271 A46 2.12618 0.00000 0.00016 -0.00034 -0.00018 2.12600 A47 2.08674 -0.00007 0.00078 -0.00150 -0.00072 2.08601 A48 2.07027 0.00007 -0.00094 0.00184 0.00090 2.07117 A49 2.06330 0.00031 -0.00447 0.00665 0.00217 2.06547 A50 1.84689 0.00013 0.00006 0.00037 0.00043 1.84732 A51 1.94113 -0.00022 0.00026 -0.00202 -0.00177 1.93937 A52 1.94099 0.00005 0.00086 -0.00108 -0.00023 1.94077 A53 1.91042 0.00007 -0.00006 0.00086 0.00080 1.91122 A54 1.91038 -0.00006 -0.00036 0.00038 0.00002 1.91039 A55 1.91277 0.00003 -0.00073 0.00150 0.00077 1.91354 A56 1.87823 -0.00009 0.00162 -0.00241 -0.00079 1.87744 D1 -2.60705 0.00009 -0.00327 0.02738 0.02411 -2.58295 D2 0.54112 0.00001 0.00658 0.01448 0.02106 0.56218 D3 -0.52037 0.00023 -0.00493 0.03089 0.02596 -0.49441 D4 2.62781 0.00015 0.00492 0.01799 0.02291 2.65072 D5 1.52833 0.00024 -0.00294 0.02833 0.02540 1.55373 D6 -1.60668 0.00016 0.00692 0.01543 0.02235 -1.58433 D7 -1.22409 0.00006 0.00698 0.01957 0.02654 -1.19755 D8 1.90435 0.00009 0.00702 0.02422 0.03124 1.93558 D9 2.94996 -0.00003 0.00917 0.01533 0.02450 2.97446 D10 -0.20478 0.00000 0.00921 0.01998 0.02919 -0.17559 D11 0.89910 0.00012 0.00509 0.02201 0.02710 0.92620 D12 -2.25564 0.00014 0.00513 0.02666 0.03179 -2.22385 D13 3.10381 0.00010 -0.02769 0.02525 -0.00244 3.10137 D14 0.94225 -0.00007 -0.02577 0.02170 -0.00407 0.93818 D15 -1.10737 0.00008 -0.02813 0.02605 -0.00208 -1.10945 D16 3.13465 -0.00016 0.01539 -0.02504 -0.00965 3.12500 D17 -0.00583 -0.00018 0.01349 -0.02357 -0.01008 -0.01591 D18 -0.01363 -0.00007 0.00538 -0.01193 -0.00655 -0.02018 D19 3.12908 -0.00010 0.00349 -0.01046 -0.00698 3.12210 D20 -3.13488 -0.00002 -0.00314 0.00189 -0.00124 -3.13612 D21 0.00608 -0.00004 -0.00148 -0.00052 -0.00200 0.00408 D22 0.00570 0.00001 -0.00141 0.00056 -0.00086 0.00485 D23 -3.13653 -0.00001 0.00025 -0.00186 -0.00161 -3.13814 D24 3.13245 0.00001 0.00386 -0.00195 0.00190 3.13436 D25 -0.01779 -0.00004 0.00627 -0.00639 -0.00012 -0.01791 D26 -0.00808 -0.00001 0.00206 -0.00056 0.00150 -0.00658 D27 3.12486 -0.00006 0.00448 -0.00499 -0.00052 3.12434 D28 0.00010 -0.00001 -0.00021 -0.00031 -0.00052 -0.00042 D29 -3.14145 -0.00001 0.00049 -0.00036 0.00013 -3.14132 D30 -3.14085 0.00001 -0.00189 0.00214 0.00025 -3.14060 D31 0.00079 0.00001 -0.00119 0.00208 0.00089 0.00169 D32 -0.00396 0.00002 0.00129 0.00002 0.00131 -0.00265 D33 3.13979 0.00004 -0.00047 0.00298 0.00252 -3.14088 D34 3.13759 0.00002 0.00060 0.00008 0.00068 3.13827 D35 -0.00185 0.00004 -0.00115 0.00304 0.00188 0.00003 D36 0.00159 -0.00002 -0.00064 -0.00003 -0.00067 0.00092 D37 -3.13446 0.00001 -0.00146 0.00074 -0.00072 -3.13519 D38 3.14103 -0.00004 0.00110 -0.00298 -0.00187 3.13916 D39 0.00498 -0.00001 0.00029 -0.00221 -0.00193 0.00305 D40 -3.14039 -0.00007 0.00785 -0.01378 -0.00593 3.13687 D41 0.00054 -0.00008 0.01087 -0.01471 -0.00384 -0.00330 D42 0.00341 -0.00005 0.00606 -0.01075 -0.00469 -0.00128 D43 -3.13885 -0.00006 0.00907 -0.01168 -0.00260 -3.14145 D44 0.00465 0.00002 -0.00108 0.00032 -0.00077 0.00389 D45 -3.12832 0.00007 -0.00349 0.00472 0.00124 -3.12708 D46 3.14059 -0.00001 -0.00026 -0.00045 -0.00071 3.13988 D47 0.00762 0.00004 -0.00266 0.00396 0.00130 0.00891 D48 3.12461 0.00001 0.00218 0.00068 0.00286 3.12747 D49 -0.02480 0.00001 0.00217 0.00092 0.00309 -0.02171 D50 -0.00420 -0.00002 0.00214 -0.00385 -0.00171 -0.00591 D51 3.12957 -0.00002 0.00213 -0.00361 -0.00147 3.12810 D52 -3.12004 -0.00002 -0.00106 -0.00248 -0.00354 -3.12358 D53 0.02222 -0.00006 0.00109 -0.00695 -0.00586 0.01636 D54 0.00885 0.00000 -0.00102 0.00200 0.00098 0.00984 D55 -3.13208 -0.00004 0.00113 -0.00246 -0.00133 -3.13341 D56 -0.00227 0.00003 -0.00169 0.00331 0.00161 -0.00066 D57 3.13758 0.00002 -0.00165 0.00277 0.00112 3.13870 D58 -3.13608 0.00003 -0.00168 0.00307 0.00138 -3.13469 D59 0.00377 0.00002 -0.00164 0.00253 0.00089 0.00466 D60 0.00429 -0.00002 0.00006 -0.00081 -0.00075 0.00355 D61 3.14132 -0.00003 0.00015 -0.00176 -0.00161 3.13971 D62 -3.13560 -0.00001 0.00002 -0.00027 -0.00026 -3.13585 D63 0.00143 -0.00002 0.00010 -0.00123 -0.00112 0.00031 D64 0.00021 0.00000 0.00104 -0.00101 0.00003 0.00024 D65 3.13347 0.00003 0.00001 0.00158 0.00159 3.13506 D66 -3.13640 0.00002 0.00093 0.00006 0.00099 -3.13541 D67 -0.00314 0.00005 -0.00010 0.00265 0.00255 -0.00059 D68 3.12971 0.00016 0.01355 0.02505 0.03860 -3.11487 D69 -0.01671 0.00015 0.01365 0.02403 0.03768 0.02097 D70 -0.00694 0.00001 -0.00055 0.00039 -0.00017 -0.00711 D71 3.13400 0.00004 -0.00268 0.00481 0.00212 3.13612 D72 -3.14036 -0.00002 0.00046 -0.00216 -0.00170 3.14113 D73 0.00058 0.00001 -0.00167 0.00225 0.00059 0.00117 D74 3.13870 0.00009 0.00944 0.01411 0.02355 -3.12093 D75 -1.07140 0.00014 0.00954 0.01428 0.02382 -1.04758 D76 1.06575 0.00006 0.00938 0.01401 0.02339 1.08914 Item Value Threshold Converged? Maximum Force 0.001672 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.145273 0.001800 NO RMS Displacement 0.031802 0.001200 NO Predicted change in Energy=-4.309066D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008463 0.044744 0.001796 2 6 0 0.041448 -0.027238 1.494974 3 6 0 1.171331 -0.003723 2.268337 4 6 0 1.077381 -0.059666 3.717835 5 6 0 2.168627 -0.032810 4.524215 6 6 0 3.482498 0.052818 3.971085 7 6 0 3.614569 0.105756 2.552566 8 6 0 2.523452 0.076991 1.742884 9 1 0 2.671711 0.105638 0.670837 10 1 0 4.607981 0.164533 2.130153 11 7 0 4.587191 0.079414 4.780390 12 8 0 5.755856 0.150974 4.271049 13 8 0 4.456094 0.031306 6.048605 14 1 0 2.060455 -0.076497 5.598981 15 1 0 0.088738 -0.124062 4.159879 16 1 0 -0.918085 -0.107849 1.995683 17 6 0 -1.231116 0.747464 -0.516392 18 6 0 -2.501613 0.170011 -0.390242 19 6 0 -3.633510 0.821248 -0.849378 20 6 0 -3.526798 2.079693 -1.452306 21 6 0 -2.271591 2.669545 -1.590361 22 6 0 -1.141598 1.995118 -1.125185 23 1 0 -0.170272 2.463616 -1.243742 24 1 0 -2.155752 3.637412 -2.056779 25 8 0 -4.700069 2.639554 -1.874429 26 6 0 -4.649414 3.908565 -2.527227 27 1 0 -5.681033 4.167678 -2.752938 28 1 0 -4.216393 4.670286 -1.874133 29 1 0 -4.076587 3.852484 -3.456136 30 1 0 -4.613352 0.369136 -0.751785 31 1 0 -2.602957 -0.806692 0.068097 32 1 0 0.878679 0.600278 -0.361585 33 8 0 0.097358 -1.313939 -0.531139 34 1 0 0.037908 -1.254082 -1.494790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495276 0.000000 3 C 2.547905 1.369408 0.000000 4 C 3.868131 2.452615 1.453616 0.000000 5 C 5.012445 3.701516 2.466664 1.357125 0.000000 6 C 5.274869 4.240089 2.871243 2.421028 1.428125 7 C 4.417482 3.728723 2.462150 2.796880 2.448949 8 C 3.059018 2.496531 1.452875 2.451577 2.806022 9 H 2.746673 2.759554 2.194335 3.442879 3.888546 10 H 5.069499 4.614483 3.443540 3.877646 3.423584 11 N 6.618225 5.609733 4.240922 3.669759 2.434681 12 O 7.160331 6.355534 5.005263 4.715777 3.600845 13 O 7.506364 6.342561 5.008125 4.105663 2.749615 14 H 5.962705 4.574023 3.448047 2.122599 1.081079 15 H 4.162283 2.667083 2.182755 1.084880 2.113530 16 H 2.203943 1.085317 2.109702 2.636288 3.990852 17 C 1.516209 2.503034 3.753765 4.889714 6.129829 18 C 2.543594 3.171767 4.537482 5.453278 6.782637 19 C 3.819873 4.440860 5.786815 6.620268 7.954226 20 C 4.330531 5.085076 6.344779 7.246080 8.521698 21 C 3.824028 4.705538 5.821480 6.844060 8.025354 22 C 2.529167 3.514933 4.567384 5.709715 6.854619 23 H 2.726582 3.708065 4.496927 5.704457 6.706110 24 H 4.672132 5.556285 6.560029 7.580746 8.687938 25 O 5.694166 6.398956 7.656550 8.481635 9.760285 26 C 6.559031 7.326175 8.496147 9.356487 10.570855 27 H 7.547020 8.269756 9.464073 10.267303 11.498618 28 H 6.539431 7.179612 8.248272 9.036957 10.189527 29 H 6.568395 7.518241 8.670673 9.660961 10.852844 30 H 4.694070 5.183840 6.536261 7.248849 8.601917 31 H 2.747518 3.104256 4.441967 5.236748 6.574489 32 H 1.094504 2.131090 2.714213 4.137231 5.092721 33 O 1.462170 2.400804 3.272179 4.537337 5.611422 34 H 1.981813 3.231694 4.124218 5.447806 6.500761 6 7 8 9 10 6 C 0.000000 7 C 1.425637 0.000000 8 C 2.425950 1.359025 0.000000 9 H 3.398795 2.104729 1.082629 0.000000 10 H 2.160607 1.081090 2.122005 2.425328 0.000000 11 N 1.369682 2.431026 3.672256 4.534112 2.651684 12 O 2.295163 2.745968 4.104331 4.740837 2.429246 13 O 2.294437 3.596664 4.719791 5.666563 3.923656 14 H 2.165404 3.424782 3.886826 4.969247 4.310540 15 H 3.403607 3.881721 3.436586 4.347175 4.962523 16 H 4.826299 4.571728 3.455756 3.832418 5.534409 17 C 6.545085 5.771564 4.432904 4.129589 6.437318 18 C 7.405707 6.787630 5.459868 5.281412 7.543126 19 C 8.629306 8.038644 6.721750 6.525256 8.788120 20 C 9.091293 8.422264 7.129205 6.842962 9.092660 21 C 8.419411 7.640925 6.389389 6.010230 8.212541 22 C 7.150298 6.302116 5.033649 4.619216 6.856087 23 H 6.808017 5.856319 4.676757 4.159632 6.284954 24 H 8.998573 8.186285 7.000642 6.574018 8.679826 25 O 10.383431 9.754569 8.475313 8.200137 10.430829 26 C 11.100578 10.419169 9.185032 8.848092 11.018545 27 H 12.087798 11.447961 10.210764 9.899027 12.072016 28 H 10.712633 10.087347 8.922258 8.646321 10.686707 29 H 11.257923 10.454490 9.211117 8.752730 10.964914 30 H 9.378077 8.870557 7.565889 7.427343 9.663354 31 H 7.280442 6.757424 5.464968 5.386814 7.562604 32 H 5.084448 4.027645 2.721745 2.127328 4.506254 33 O 5.796311 4.888307 3.604414 3.176041 5.441882 34 H 6.591584 5.569807 4.293275 3.670926 6.003187 11 12 13 14 15 11 N 0.000000 12 O 1.276843 0.000000 13 O 1.275880 2.205313 0.000000 14 H 2.660601 3.933337 2.439851 0.000000 15 H 4.545604 5.674878 4.760801 2.441505 0.000000 16 H 6.172336 7.055904 6.732558 4.675087 2.386986 17 C 7.896511 8.490770 8.715298 6.993650 4.936506 18 C 8.774667 9.482289 9.480911 7.532863 5.244044 19 C 9.991223 10.715794 10.660576 8.649192 6.312005 20 C 10.425182 11.074494 11.143882 9.251334 7.030309 21 C 9.712782 10.253743 10.515505 8.831422 6.814739 22 C 8.447766 8.949586 9.308812 7.730404 5.825509 23 H 8.037912 8.419040 8.972052 7.632245 5.996856 24 H 10.240776 10.714019 11.064256 9.496325 7.604818 25 O 11.708720 12.380885 12.385990 10.437120 8.184321 26 C 12.384609 12.984826 13.095355 11.266691 9.133978 27 H 13.375401 14.009738 14.047707 12.153115 9.974785 28 H 11.952484 12.555207 12.629408 10.852567 8.827754 29 H 12.535448 13.041760 13.332222 11.623051 9.548117 30 H 10.739594 11.523755 11.340823 9.223368 6.817429 31 H 8.642287 9.404876 9.289721 7.271264 4.945087 32 H 6.361153 6.741664 7.362891 6.114161 4.646753 33 O 7.093122 7.564760 8.006328 6.554647 4.839580 34 H 7.864609 8.240996 8.836028 7.469872 5.766699 16 17 18 19 20 16 H 0.000000 17 C 2.672092 0.000000 18 C 2.877048 1.401260 0.000000 19 C 4.041179 2.426484 1.384235 0.000000 20 C 4.845549 2.814413 2.413684 1.399497 0.000000 21 C 4.733457 2.435240 2.782242 2.412485 1.393747 22 C 3.769913 1.391144 2.391819 2.768333 2.409012 23 H 4.203038 2.144668 3.379976 3.853169 3.384843 24 H 5.655197 3.402872 3.862621 3.401818 2.161398 25 O 6.068722 4.178265 3.624178 2.344038 1.366820 26 C 7.107117 5.071566 4.812125 3.657699 2.400104 27 H 7.969643 6.041669 5.627823 4.360560 3.269871 28 H 6.977456 5.113108 5.039334 4.025540 2.713790 29 H 7.441956 5.136141 5.043893 4.022424 2.731372 30 H 4.629372 3.411461 2.151698 1.083522 2.144140 31 H 2.653821 2.153829 1.083648 2.134008 3.390623 32 H 3.047379 2.120581 3.407686 4.543855 4.773528 33 O 2.978357 2.452436 2.996099 4.310415 5.049731 34 H 3.796205 2.563956 3.114038 4.266481 4.880879 21 22 23 24 25 21 C 0.000000 22 C 1.395752 0.000000 23 H 2.139648 1.084906 0.000000 24 H 1.080615 2.143246 2.445600 0.000000 25 O 2.445220 3.693153 4.576874 2.739072 0.000000 26 C 2.840234 4.234593 4.878312 2.552096 1.427971 27 H 3.901318 5.289241 5.962381 3.632276 2.017234 28 H 2.804594 4.143889 4.651654 2.312235 2.087538 29 H 2.852801 4.182978 4.699249 2.386224 2.088474 30 H 3.388059 3.851794 4.936581 4.292370 2.534295 31 H 3.865814 3.377815 4.281798 4.946226 4.477488 32 H 3.964336 2.571028 2.313121 4.615803 6.129418 33 O 4.754158 3.582982 3.853485 5.649775 6.360018 34 H 4.553874 3.476369 3.731975 5.390240 6.144343 26 27 28 29 30 26 C 0.000000 27 H 1.087347 0.000000 28 H 1.092821 1.780473 0.000000 29 H 1.092771 1.779911 1.786360 0.000000 30 H 3.959932 4.424193 4.462862 4.442448 0.000000 31 H 5.758242 6.494394 6.030981 6.024925 2.469102 32 H 6.796660 7.840583 6.694216 6.686386 5.510725 33 O 7.334218 8.268876 7.498202 7.257365 5.007216 34 H 7.049102 7.980269 7.303500 6.844922 4.982078 31 32 33 34 31 H 0.000000 32 H 3.779680 0.000000 33 O 2.812131 2.074473 0.000000 34 H 3.101119 2.330171 0.967336 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733087 1.138920 -0.282183 2 6 0 -0.219733 0.483229 0.665475 3 6 0 -1.544187 0.237018 0.419545 4 6 0 -2.370360 -0.428076 1.413570 5 6 0 -3.684885 -0.698218 1.211489 6 6 0 -4.325203 -0.332362 -0.011492 7 6 0 -3.547557 0.325349 -1.009052 8 6 0 -2.231547 0.598757 -0.808270 9 1 0 -1.683184 1.112010 -1.587986 10 1 0 -4.030489 0.609162 -1.933704 11 7 0 -5.651779 -0.601929 -0.220198 12 8 0 -6.211787 -0.264134 -1.316834 13 8 0 -6.337320 -1.190983 0.680313 14 1 0 -4.268738 -1.194511 1.974077 15 1 0 -1.904303 -0.715897 2.350008 16 1 0 0.184748 0.184880 1.627398 17 6 0 2.149284 0.618872 -0.131102 18 6 0 2.906094 0.890841 1.016418 19 6 0 4.192861 0.400905 1.158900 20 6 0 4.764521 -0.382397 0.149824 21 6 0 4.029389 -0.661342 -1.000959 22 6 0 2.735136 -0.154511 -1.128066 23 1 0 2.176145 -0.375122 -2.031327 24 1 0 4.445073 -1.258037 -1.800266 25 8 0 6.039434 -0.816596 0.382773 26 6 0 6.686480 -1.592271 -0.626563 27 1 0 7.665950 -1.842653 -0.226228 28 1 0 6.131373 -2.510519 -0.833773 29 1 0 6.806019 -1.019239 -1.549326 30 1 0 4.774819 0.616362 2.047114 31 1 0 2.482342 1.500993 1.805368 32 1 0 0.419982 0.948159 -1.313451 33 8 0 0.683655 2.584084 -0.065387 34 1 0 1.330575 2.990642 -0.658637 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0740145 0.1029877 0.1018505 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1382.5670807639 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.40D-06 NBF= 624 NBsUse= 621 1.00D-06 EigRej= 9.94D-07 NBFU= 621 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237266/Gau-2859778.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999970 0.007747 0.000260 0.000098 Ang= 0.89 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 21676032. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1684. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 919 99. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1684. Iteration 1 A^-1*A deviation from orthogonality is 1.20D-14 for 2677 2665. Error on total polarization charges = 0.02460 SCF Done: E(RB3LYP) = -935.977653484 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057535 0.000699850 0.000318875 2 6 0.000179818 -0.000222220 -0.000313817 3 6 -0.000174454 0.000322563 -0.000085733 4 6 0.000093132 -0.000111362 0.000036593 5 6 -0.000092538 -0.000052291 0.000048149 6 6 0.000043858 0.000085001 0.000308834 7 6 0.000040343 0.000068755 -0.000134830 8 6 0.000058481 0.000055941 0.000001004 9 1 0.000006380 -0.000059436 -0.000021908 10 1 0.000033526 -0.000025992 0.000008395 11 7 0.001033469 -0.000256032 0.000077529 12 8 -0.000833083 0.000052790 -0.000034085 13 8 -0.000310949 0.000102019 -0.000283497 14 1 -0.000001660 0.000032132 0.000010536 15 1 0.000011790 0.000005204 0.000008443 16 1 -0.000007466 -0.000089708 0.000053441 17 6 0.000026077 -0.000048889 -0.000014196 18 6 -0.000065470 0.000095677 0.000181459 19 6 0.000130390 -0.000366646 0.000255497 20 6 -0.000599746 0.000492730 -0.000692980 21 6 -0.000199993 -0.000058350 -0.000109916 22 6 -0.000024130 -0.000080299 0.000127972 23 1 -0.000007881 0.000030855 -0.000006683 24 1 -0.000023557 0.000104645 -0.000199969 25 8 0.000554250 -0.000082738 -0.000000260 26 6 0.000128401 -0.000191989 0.000690678 27 1 -0.000004502 0.000000328 0.000023529 28 1 -0.000215046 0.000180901 -0.000137147 29 1 0.000314254 -0.000126653 0.000008150 30 1 0.000014292 0.000029178 -0.000033929 31 1 -0.000054422 -0.000003884 -0.000017293 32 1 0.000006429 -0.000165970 0.000064222 33 8 -0.000146448 -0.000440278 -0.000131414 34 1 0.000028922 0.000024171 -0.000005649 ------------------------------------------------------------------- Cartesian Forces: Max 0.001033469 RMS 0.000241343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000940222 RMS 0.000168832 Search for a local minimum. Step number 12 out of a maximum of 177 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 5 4 3 7 8 9 10 11 12 DE= -1.42D-05 DEPred=-4.31D-05 R= 3.31D-01 Trust test= 3.31D-01 RLast= 1.16D-01 DXMaxT set to 3.00D-01 ITU= 0 1 -1 0 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00124 0.00364 0.00369 0.00894 0.01076 Eigenvalues --- 0.01230 0.01466 0.01470 0.01534 0.01689 Eigenvalues --- 0.01844 0.01863 0.01959 0.02000 0.02015 Eigenvalues --- 0.02101 0.02132 0.02135 0.02166 0.02174 Eigenvalues --- 0.02191 0.02192 0.02201 0.02223 0.02281 Eigenvalues --- 0.02325 0.05817 0.06298 0.08199 0.09785 Eigenvalues --- 0.10293 0.10763 0.15007 0.15960 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16032 0.16053 0.16539 0.16630 Eigenvalues --- 0.18233 0.19691 0.21780 0.21979 0.22040 Eigenvalues --- 0.22539 0.22995 0.23084 0.24195 0.24454 Eigenvalues --- 0.24858 0.25002 0.25027 0.25168 0.26527 Eigenvalues --- 0.28177 0.29823 0.31055 0.32402 0.33198 Eigenvalues --- 0.33663 0.34794 0.34823 0.34855 0.35061 Eigenvalues --- 0.35078 0.35186 0.35314 0.35342 0.35402 Eigenvalues --- 0.35460 0.35507 0.35640 0.35816 0.38485 Eigenvalues --- 0.39219 0.41158 0.41754 0.42400 0.44049 Eigenvalues --- 0.44467 0.44937 0.46028 0.46692 0.46860 Eigenvalues --- 0.47213 0.48049 0.49475 0.52971 0.53606 Eigenvalues --- 0.73121 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 RFO step: Lambda=-9.15582795D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84476 1.11409 -0.42233 -0.47496 -0.06156 Iteration 1 RMS(Cart)= 0.01898753 RMS(Int)= 0.00008134 Iteration 2 RMS(Cart)= 0.00015246 RMS(Int)= 0.00000391 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82566 -0.00028 -0.00069 -0.00012 -0.00081 2.82485 R2 2.86522 -0.00002 -0.00006 -0.00026 -0.00031 2.86491 R3 2.06831 -0.00010 -0.00019 -0.00018 -0.00037 2.06794 R4 2.76310 0.00043 0.00078 0.00041 0.00119 2.76430 R5 2.58781 -0.00011 0.00035 -0.00053 -0.00019 2.58762 R6 2.05095 0.00004 -0.00005 0.00018 0.00013 2.05108 R7 2.74694 0.00009 -0.00020 0.00046 0.00026 2.74720 R8 2.74554 0.00005 -0.00038 0.00043 0.00005 2.74558 R9 2.56459 -0.00005 0.00014 -0.00020 -0.00006 2.56453 R10 2.05013 -0.00001 -0.00004 0.00002 -0.00002 2.05011 R11 2.69877 0.00002 -0.00026 0.00032 0.00007 2.69883 R12 2.04294 0.00001 -0.00021 0.00026 0.00005 2.04299 R13 2.69406 0.00012 -0.00047 0.00064 0.00017 2.69423 R14 2.58832 -0.00023 0.00049 -0.00122 -0.00073 2.58759 R15 2.56819 -0.00002 0.00009 -0.00012 -0.00003 2.56815 R16 2.04296 0.00002 -0.00011 0.00013 0.00001 2.04298 R17 2.04587 0.00002 -0.00005 0.00010 0.00005 2.04592 R18 2.41288 -0.00075 -0.00088 0.00089 0.00002 2.41290 R19 2.41106 -0.00025 0.00125 -0.00130 -0.00005 2.41102 R20 2.64800 0.00005 0.00027 0.00006 0.00033 2.64833 R21 2.62888 0.00002 0.00007 -0.00004 0.00004 2.62892 R22 2.61583 -0.00007 0.00005 -0.00031 -0.00026 2.61556 R23 2.04780 0.00000 0.00004 0.00006 0.00010 2.04790 R24 2.64467 0.00034 -0.00118 0.00182 0.00064 2.64530 R25 2.04756 -0.00003 -0.00001 -0.00010 -0.00011 2.04745 R26 2.63380 -0.00023 0.00015 -0.00069 -0.00054 2.63326 R27 2.58292 -0.00094 0.00236 -0.00382 -0.00146 2.58145 R28 2.63759 0.00005 -0.00000 0.00021 0.00021 2.63780 R29 2.04207 0.00018 -0.00067 0.00101 0.00033 2.04240 R30 2.05017 0.00001 -0.00008 0.00006 -0.00002 2.05015 R31 2.69847 -0.00038 0.00129 -0.00132 -0.00003 2.69844 R32 2.05479 -0.00000 -0.00015 0.00021 0.00006 2.05484 R33 2.06513 -0.00004 -0.00046 0.00043 -0.00003 2.06510 R34 2.06504 0.00017 -0.00032 0.00041 0.00009 2.06513 R35 1.82800 0.00001 -0.00007 0.00010 0.00003 1.82803 A1 1.96236 0.00010 0.00146 -0.00054 0.00091 1.96327 A2 1.91605 -0.00004 0.00020 -0.00030 -0.00010 1.91595 A3 1.89431 -0.00004 0.00033 -0.00076 -0.00043 1.89388 A4 1.87686 0.00003 -0.00050 0.00094 0.00044 1.87730 A5 1.93457 -0.00008 -0.00098 -0.00031 -0.00130 1.93328 A6 1.87790 0.00003 -0.00059 0.00106 0.00047 1.87837 A7 2.19115 0.00006 0.00079 0.00012 0.00089 2.19204 A8 2.03172 0.00001 -0.00020 -0.00007 -0.00029 2.03143 A9 2.06031 -0.00008 -0.00053 -0.00004 -0.00059 2.05972 A10 2.10500 -0.00003 -0.00046 0.00005 -0.00040 2.10460 A11 2.17072 0.00003 0.00059 0.00006 0.00064 2.17136 A12 2.00747 0.00000 -0.00013 -0.00011 -0.00024 2.00723 A13 2.14096 0.00006 -0.00007 0.00034 0.00027 2.14122 A14 2.05724 -0.00002 0.00011 -0.00023 -0.00012 2.05712 A15 2.08498 -0.00004 -0.00003 -0.00011 -0.00014 2.08484 A16 2.10692 -0.00008 0.00022 -0.00030 -0.00008 2.10684 A17 2.10535 0.00004 -0.00064 0.00044 -0.00020 2.10515 A18 2.07091 0.00004 0.00042 -0.00013 0.00028 2.07120 A19 2.06330 0.00006 -0.00025 0.00012 -0.00013 2.06317 A20 2.11101 0.00014 0.00040 0.00012 0.00052 2.11153 A21 2.10887 -0.00019 -0.00015 -0.00024 -0.00039 2.10848 A22 2.11489 -0.00001 0.00014 0.00003 0.00017 2.11506 A23 2.06681 -0.00002 0.00060 -0.00069 -0.00009 2.06672 A24 2.10147 0.00003 -0.00074 0.00066 -0.00008 2.10139 A25 2.13281 -0.00003 0.00011 -0.00009 0.00002 2.13284 A26 2.07950 0.00002 0.00039 -0.00016 0.00023 2.07973 A27 2.07082 0.00001 -0.00050 0.00024 -0.00026 2.07056 A28 2.09854 -0.00031 0.00178 -0.00244 -0.00067 2.09787 A29 2.09869 -0.00025 0.00065 -0.00114 -0.00050 2.09819 A30 2.08595 0.00056 -0.00241 0.00359 0.00118 2.08712 A31 2.11706 0.00009 -0.00049 0.00026 -0.00024 2.11681 A32 2.10903 -0.00010 0.00069 -0.00035 0.00033 2.10936 A33 2.05707 0.00001 -0.00014 0.00008 -0.00007 2.05700 A34 2.11491 -0.00005 0.00035 -0.00049 -0.00014 2.11477 A35 2.08782 0.00008 -0.00030 0.00063 0.00033 2.08815 A36 2.08043 -0.00003 -0.00005 -0.00015 -0.00020 2.08023 A37 2.09855 -0.00001 -0.00041 0.00044 0.00003 2.09858 A38 2.10980 0.00004 -0.00045 0.00046 0.00001 2.10981 A39 2.07483 -0.00003 0.00086 -0.00090 -0.00004 2.07479 A40 2.08507 0.00004 0.00050 -0.00033 0.00017 2.08524 A41 2.02186 0.00035 -0.00249 0.00348 0.00099 2.02285 A42 2.17624 -0.00038 0.00199 -0.00315 -0.00116 2.17508 A43 2.08473 -0.00006 0.00003 -0.00026 -0.00022 2.08451 A44 2.11572 -0.00003 0.00044 -0.00061 -0.00018 2.11554 A45 2.08271 0.00009 -0.00046 0.00087 0.00040 2.08312 A46 2.12600 0.00008 -0.00033 0.00057 0.00024 2.12624 A47 2.08601 -0.00001 -0.00040 0.00030 -0.00010 2.08591 A48 2.07117 -0.00007 0.00073 -0.00087 -0.00014 2.07104 A49 2.06547 -0.00069 0.00225 -0.00368 -0.00143 2.06404 A50 1.84732 -0.00002 -0.00090 0.00167 0.00077 1.84809 A51 1.93937 0.00040 0.00000 0.00022 0.00022 1.93959 A52 1.94077 -0.00032 -0.00093 0.00026 -0.00067 1.94010 A53 1.91122 -0.00017 0.00016 -0.00038 -0.00021 1.91101 A54 1.91039 0.00017 0.00059 -0.00035 0.00023 1.91063 A55 1.91354 -0.00006 0.00103 -0.00134 -0.00031 1.91323 A56 1.87744 -0.00004 -0.00043 0.00044 0.00002 1.87746 D1 -2.58295 0.00009 0.01271 0.00361 0.01633 -2.56662 D2 0.56218 0.00005 0.01264 0.00323 0.01587 0.57805 D3 -0.49441 0.00016 0.01316 0.00424 0.01741 -0.47701 D4 2.65072 0.00012 0.01308 0.00386 0.01695 2.66766 D5 1.55373 0.00016 0.01275 0.00491 0.01767 1.57139 D6 -1.58433 0.00012 0.01268 0.00453 0.01721 -1.56712 D7 -1.19755 0.00004 0.01641 -0.00059 0.01582 -1.18173 D8 1.93558 0.00006 0.01987 -0.00135 0.01853 1.95411 D9 2.97446 0.00000 0.01560 -0.00051 0.01509 2.98955 D10 -0.17559 0.00002 0.01906 -0.00127 0.01780 -0.15779 D11 0.92620 -0.00000 0.01716 -0.00217 0.01498 0.94118 D12 -2.22385 0.00002 0.02062 -0.00293 0.01769 -2.20617 D13 3.10137 0.00005 -0.00538 0.00265 -0.00273 3.09864 D14 0.93818 0.00001 -0.00679 0.00406 -0.00273 0.93545 D15 -1.10945 0.00000 -0.00528 0.00247 -0.00282 -1.11227 D16 3.12500 0.00004 -0.00623 0.00695 0.00073 3.12573 D17 -0.01591 0.00000 -0.00440 0.00296 -0.00144 -0.01735 D18 -0.02018 0.00008 -0.00614 0.00734 0.00119 -0.01899 D19 3.12210 0.00005 -0.00431 0.00334 -0.00097 3.12113 D20 -3.13612 -0.00001 -0.00015 -0.00163 -0.00178 -3.13790 D21 0.00408 -0.00002 -0.00006 -0.00215 -0.00221 0.00188 D22 0.00485 0.00002 -0.00182 0.00201 0.00019 0.00504 D23 -3.13814 0.00001 -0.00172 0.00149 -0.00023 -3.13837 D24 3.13436 0.00001 -0.00033 0.00293 0.00260 3.13695 D25 -0.01791 -0.00001 -0.00011 0.00152 0.00141 -0.01649 D26 -0.00658 -0.00002 0.00140 -0.00087 0.00054 -0.00604 D27 3.12434 -0.00004 0.00163 -0.00227 -0.00065 3.12369 D28 -0.00042 -0.00001 0.00116 -0.00210 -0.00093 -0.00135 D29 -3.14132 -0.00002 0.00102 -0.00163 -0.00061 3.14125 D30 -3.14060 0.00000 0.00106 -0.00157 -0.00050 -3.14110 D31 0.00169 -0.00001 0.00092 -0.00110 -0.00018 0.00150 D32 -0.00265 -0.00000 0.00001 0.00094 0.00095 -0.00169 D33 -3.14088 0.00000 0.00016 0.00141 0.00157 -3.13932 D34 3.13827 0.00001 0.00015 0.00049 0.00064 3.13891 D35 0.00003 0.00002 0.00030 0.00095 0.00125 0.00128 D36 0.00092 0.00000 -0.00041 0.00018 -0.00024 0.00068 D37 -3.13519 0.00002 -0.00082 0.00087 0.00005 -3.13514 D38 3.13916 -0.00000 -0.00056 -0.00029 -0.00085 3.13831 D39 0.00305 0.00002 -0.00096 0.00041 -0.00056 0.00250 D40 3.13687 0.00009 -0.00463 0.00158 -0.00305 3.13381 D41 -0.00330 -0.00011 -0.00163 -0.00249 -0.00412 -0.00742 D42 -0.00128 0.00010 -0.00448 0.00205 -0.00243 -0.00371 D43 -3.14145 -0.00011 -0.00148 -0.00202 -0.00349 3.13824 D44 0.00389 0.00001 -0.00035 -0.00015 -0.00051 0.00338 D45 -3.12708 0.00003 -0.00058 0.00124 0.00067 -3.12642 D46 3.13988 -0.00001 0.00007 -0.00087 -0.00080 3.13908 D47 0.00891 0.00001 -0.00016 0.00053 0.00037 0.00929 D48 3.12747 0.00006 0.00185 0.00160 0.00344 3.13090 D49 -0.02171 0.00001 0.00224 0.00025 0.00249 -0.01922 D50 -0.00591 0.00004 -0.00153 0.00234 0.00081 -0.00510 D51 3.12810 -0.00001 -0.00114 0.00099 -0.00014 3.12795 D52 -3.12358 -0.00004 -0.00211 -0.00108 -0.00320 -3.12678 D53 0.01636 -0.00002 -0.00338 0.00036 -0.00303 0.01333 D54 0.00984 -0.00003 0.00123 -0.00182 -0.00059 0.00925 D55 -3.13341 0.00000 -0.00004 -0.00037 -0.00041 -3.13382 D56 -0.00066 -0.00004 0.00087 -0.00149 -0.00062 -0.00127 D57 3.13870 -0.00001 0.00085 -0.00104 -0.00019 3.13851 D58 -3.13469 0.00000 0.00048 -0.00015 0.00033 -3.13437 D59 0.00466 0.00003 0.00046 0.00030 0.00075 0.00541 D60 0.00355 0.00003 0.00014 0.00005 0.00019 0.00373 D61 3.13971 0.00010 0.00049 0.00085 0.00134 3.14105 D62 -3.13585 0.00000 0.00016 -0.00039 -0.00023 -3.13609 D63 0.00031 0.00007 0.00051 0.00041 0.00092 0.00123 D64 0.00024 -0.00002 -0.00044 0.00047 0.00003 0.00028 D65 3.13506 -0.00005 0.00011 -0.00016 -0.00005 3.13501 D66 -3.13541 -0.00009 -0.00081 -0.00043 -0.00124 -3.13665 D67 -0.00059 -0.00012 -0.00026 -0.00106 -0.00132 -0.00191 D68 -3.11487 -0.00046 -0.02233 -0.00193 -0.02426 -3.13913 D69 0.02097 -0.00039 -0.02196 -0.00107 -0.02303 -0.00206 D70 -0.00711 0.00002 -0.00026 0.00044 0.00018 -0.00694 D71 3.13612 -0.00001 0.00099 -0.00099 0.00000 3.13612 D72 3.14113 0.00004 -0.00081 0.00107 0.00026 3.14139 D73 0.00117 0.00002 0.00045 -0.00036 0.00009 0.00126 D74 -3.12093 -0.00025 -0.01471 0.00086 -0.01385 -3.13478 D75 -1.04758 -0.00026 -0.01505 0.00152 -0.01353 -1.06111 D76 1.08914 -0.00027 -0.01438 0.00015 -0.01423 1.07491 Item Value Threshold Converged? Maximum Force 0.000940 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.064928 0.001800 NO RMS Displacement 0.018983 0.001200 NO Predicted change in Energy=-3.308773D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006267 0.032755 -0.001887 2 6 0 0.040551 -0.046123 1.490485 3 6 0 1.169399 -0.010867 2.264737 4 6 0 1.074720 -0.076305 3.713928 5 6 0 2.164514 -0.040535 4.521866 6 6 0 3.477965 0.063461 3.970801 7 6 0 3.610832 0.126250 2.552668 8 6 0 2.521092 0.089420 1.741489 9 1 0 2.670579 0.125471 0.669812 10 1 0 4.603968 0.198891 2.131745 11 7 0 4.581519 0.097332 4.780732 12 8 0 5.749447 0.181999 4.271687 13 8 0 4.449363 0.044114 6.048607 14 1 0 2.055300 -0.091199 5.596247 15 1 0 0.086449 -0.155125 4.154445 16 1 0 -0.917905 -0.142066 1.990703 17 6 0 -1.231545 0.740585 -0.516851 18 6 0 -2.505546 0.173955 -0.375879 19 6 0 -3.635329 0.828055 -0.835733 20 6 0 -3.523170 2.079040 -1.453787 21 6 0 -2.264947 2.658145 -1.606242 22 6 0 -1.136994 1.980673 -1.140210 23 1 0 -0.163091 2.440733 -1.270025 24 1 0 -2.145305 3.619922 -2.084555 25 8 0 -4.693718 2.644026 -1.874135 26 6 0 -4.637385 3.919186 -2.514330 27 1 0 -5.665964 4.177251 -2.754776 28 1 0 -4.217732 4.676532 -1.847589 29 1 0 -4.048847 3.873212 -3.433982 30 1 0 -4.617794 0.384425 -0.726880 31 1 0 -2.611367 -0.796877 0.093909 32 1 0 0.877926 0.586799 -0.363490 33 8 0 0.089532 -1.324629 -0.540742 34 1 0 0.026812 -1.260802 -1.503945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494848 0.000000 3 C 2.548011 1.369308 0.000000 4 C 3.867914 2.452368 1.453754 0.000000 5 C 5.012758 3.701421 2.466935 1.357091 0.000000 6 C 5.275972 4.240258 2.871526 2.420973 1.428160 7 C 4.418980 3.728921 2.462175 2.796680 2.448957 8 C 3.060542 2.496889 1.452901 2.451525 2.806160 9 H 2.749243 2.760434 2.194520 3.442982 3.888699 10 H 5.071375 4.614761 3.443537 3.877451 3.423585 11 N 6.618953 5.609518 4.240814 3.669586 2.434734 12 O 7.160295 6.354417 5.004187 4.714965 3.600535 13 O 7.506644 6.342100 5.007880 4.105295 2.749298 14 H 5.962634 4.573677 3.448222 2.122472 1.081105 15 H 4.161348 2.666584 2.182793 1.084872 2.113406 16 H 2.203422 1.085386 2.109300 2.635219 3.989788 17 C 1.516044 2.503305 3.750525 4.887295 6.126340 18 C 2.543425 3.164548 4.529043 5.441273 6.770774 19 C 3.819557 4.437068 5.779455 6.610736 7.943330 20 C 4.330384 5.087747 6.341556 7.245094 8.517675 21 C 3.824270 4.713609 5.822614 6.850898 8.028494 22 C 2.529271 3.523503 4.569392 5.717123 6.858888 23 H 2.726759 3.721067 4.503378 5.719042 6.717175 24 H 4.672744 5.567654 6.564010 7.592961 8.695878 25 O 5.693321 6.400850 7.652114 8.479476 9.754540 26 C 6.555930 7.324296 8.485489 9.347902 10.557143 27 H 7.545161 8.271847 9.458225 10.265168 11.491546 28 H 6.543199 7.181866 8.240395 9.029395 10.176137 29 H 6.555329 7.505648 8.648211 9.640656 10.826763 30 H 4.693743 5.177090 6.526685 7.234483 8.586596 31 H 2.747631 3.089778 4.429954 5.216416 6.556516 32 H 1.094309 2.130495 2.711039 4.135670 5.090732 33 O 1.462802 2.400596 3.280669 4.542149 5.620004 34 H 1.982395 3.231446 4.131682 5.452278 6.509164 6 7 8 9 10 6 C 0.000000 7 C 1.425727 0.000000 8 C 2.426132 1.359008 0.000000 9 H 3.398860 2.104572 1.082653 0.000000 10 H 2.160636 1.081097 2.121946 2.425001 0.000000 11 N 1.369294 2.430501 3.671842 4.533447 2.651027 12 O 2.294387 2.744414 4.102774 4.738790 2.427295 13 O 2.293745 3.596035 4.719274 5.665874 3.922966 14 H 2.165634 3.424958 3.886997 4.969434 4.310758 15 H 3.403511 3.881512 3.436517 4.347313 4.962320 16 H 4.825630 4.571352 3.455777 3.833217 5.534187 17 C 6.540413 5.766105 4.427911 4.124695 6.431306 18 C 7.396502 6.781500 5.455042 5.280918 7.538832 19 C 8.618951 8.029984 6.714847 6.521101 8.779965 20 C 9.083205 8.411841 7.120497 6.832908 9.079723 21 C 8.415274 7.630977 6.380582 5.996189 8.197711 22 C 7.148146 6.294290 5.026194 4.606036 6.843908 23 H 6.809917 5.849129 4.669339 4.141629 6.270785 24 H 8.996495 8.175739 6.991303 6.556711 8.662177 25 O 10.372994 9.741732 8.464764 8.188264 10.415024 26 C 11.080724 10.396823 9.166400 8.828214 10.992234 27 H 12.073446 11.429721 10.195815 9.881431 12.048939 28 H 10.693823 10.067460 8.907010 8.631240 10.663337 29 H 11.224880 10.418752 9.179689 8.719942 10.924704 30 H 9.365497 8.861849 7.559336 7.425509 9.656451 31 H 7.269831 6.753771 5.462800 5.392713 7.563425 32 H 5.081354 4.023041 2.716305 2.119939 4.501117 33 O 5.810533 4.906505 3.622236 3.198443 5.462914 34 H 6.605829 5.587953 4.310147 3.692760 6.024890 11 12 13 14 15 11 N 0.000000 12 O 1.276852 0.000000 13 O 1.275854 2.206054 0.000000 14 H 2.661277 3.933932 2.440180 0.000000 15 H 4.545506 5.674235 4.760522 2.441158 0.000000 16 H 6.171324 7.054183 6.731182 4.673594 2.385514 17 C 7.891126 8.483888 8.709938 6.990364 4.935627 18 C 8.764873 9.473376 9.468983 7.519170 5.229777 19 C 9.979740 10.704071 10.647579 8.637051 6.302392 20 C 10.415488 11.061702 11.134996 9.248365 7.033712 21 C 9.706972 10.242649 10.512461 8.837380 6.828548 22 C 8.444283 8.941305 9.307886 7.737134 5.838820 23 H 8.038315 8.412524 8.976686 7.647067 6.018772 24 H 10.236746 10.702721 11.064555 9.508534 7.626062 25 O 11.696278 12.364967 12.374381 10.432512 8.187125 26 C 12.361743 12.957734 13.073219 11.254185 9.131658 27 H 13.358163 13.987310 14.032185 12.148134 9.979833 28 H 11.930236 12.529606 12.606655 10.839414 8.825831 29 H 12.498881 13.000345 13.296656 11.598371 9.534799 30 H 10.725836 11.511139 11.324150 9.205342 6.800613 31 H 8.631543 9.397619 9.274676 7.249240 4.917114 32 H 6.357609 6.736501 7.359664 6.112639 4.646355 33 O 7.107602 7.580504 8.018796 6.561114 4.838649 34 H 7.879533 8.257612 8.848887 7.476326 5.765713 16 17 18 19 20 16 H 0.000000 17 C 2.676803 0.000000 18 C 2.867261 1.401436 0.000000 19 C 4.039092 2.426420 1.384095 0.000000 20 C 4.856463 2.814402 2.413875 1.399834 0.000000 21 C 4.753285 2.435514 2.782603 2.412646 1.393460 22 C 3.789016 1.391163 2.391938 2.768196 2.408701 23 H 4.227641 2.144614 3.380071 3.853022 3.384483 24 H 5.680387 3.403415 3.863164 3.402095 2.161180 25 O 6.079148 4.177553 3.624102 2.344401 1.366047 26 C 7.115028 5.068843 4.810869 3.657444 2.398408 27 H 7.982489 6.040120 5.627946 4.361574 3.269041 28 H 6.988579 5.116626 5.036935 4.021670 2.717436 29 H 7.439924 5.124471 5.041654 4.024287 2.723336 30 H 4.620782 3.411399 2.151532 1.083464 2.144368 31 H 2.625722 2.154235 1.083704 2.133807 3.390818 32 H 3.049341 2.120622 3.408589 4.544303 4.773383 33 O 2.970117 2.451719 3.001227 4.312268 5.046804 34 H 3.789013 2.561906 3.121522 4.268619 4.874365 21 22 23 24 25 21 C 0.000000 22 C 1.395862 0.000000 23 H 2.139652 1.084894 0.000000 24 H 1.080793 2.143738 2.446041 0.000000 25 O 2.443541 3.691743 4.575244 2.736981 0.000000 26 C 2.836073 4.230694 4.873749 2.546513 1.427955 27 H 3.897913 5.286146 5.958321 3.626962 2.017814 28 H 2.818777 4.154394 4.666101 2.338276 2.087666 29 H 2.828307 4.161969 4.672666 2.347037 2.088033 30 H 3.388063 3.851599 4.936374 4.292427 2.535301 31 H 3.866225 3.378108 4.282113 4.946821 4.477632 32 H 3.963907 2.570230 2.311406 4.615390 6.128413 33 O 4.747774 3.576137 3.843648 5.641493 6.356701 34 H 4.541010 3.463223 3.713778 5.373701 6.137436 26 27 28 29 30 26 C 0.000000 27 H 1.087376 0.000000 28 H 1.092806 1.780349 0.000000 29 H 1.092817 1.780120 1.786194 0.000000 30 H 3.961047 4.426800 4.454012 4.452386 0.000000 31 H 5.757508 6.495192 6.025614 6.026782 2.468788 32 H 6.793348 7.837863 6.700314 6.670947 5.511438 33 O 7.330511 8.264283 7.501621 7.246694 5.011430 34 H 7.043286 7.971493 7.306585 6.833312 4.988283 31 32 33 34 31 H 0.000000 32 H 3.781394 0.000000 33 O 2.824210 2.075220 0.000000 34 H 3.119031 2.332094 0.967351 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734085 1.141133 -0.315152 2 6 0 -0.221588 0.524937 0.655189 3 6 0 -1.543451 0.261467 0.413805 4 6 0 -2.371840 -0.360914 1.433518 5 6 0 -3.684534 -0.644729 1.238632 6 6 0 -4.321202 -0.335972 -0.001918 7 6 0 -3.541368 0.278630 -1.025060 8 6 0 -2.226974 0.564881 -0.831850 9 1 0 -1.677471 1.044807 -1.631760 10 1 0 -4.021524 0.519325 -1.963297 11 7 0 -5.645983 -0.617510 -0.203557 12 8 0 -6.202238 -0.327298 -1.315630 13 8 0 -6.332388 -1.171041 0.718536 14 1 0 -4.269543 -1.108578 2.020552 15 1 0 -1.908740 -0.604685 2.383813 16 1 0 0.178552 0.271962 1.631895 17 6 0 2.147487 0.618866 -0.148055 18 6 0 2.900654 0.911018 0.997112 19 6 0 4.186300 0.422555 1.152797 20 6 0 4.760449 -0.380281 0.160152 21 6 0 4.029081 -0.679856 -0.987492 22 6 0 2.735787 -0.173885 -1.128252 23 1 0 2.179561 -0.410705 -2.029098 24 1 0 4.447058 -1.291931 -1.774113 25 8 0 6.032833 -0.813102 0.404673 26 6 0 6.668319 -1.633174 -0.576497 27 1 0 7.653941 -1.863282 -0.179023 28 1 0 6.112921 -2.561045 -0.734024 29 1 0 6.773261 -1.102597 -1.526089 30 1 0 4.765530 0.653652 2.038788 31 1 0 2.475358 1.536531 1.773173 32 1 0 0.418243 0.917346 -1.338712 33 8 0 0.694591 2.593712 -0.147087 34 1 0 1.345113 2.975546 -0.752720 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0643815 0.1031793 0.1020461 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1382.7287220692 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.00D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 6.62D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237266/Gau-2859778.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999863 0.016543 0.000092 0.000180 Ang= 1.90 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 21627675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 418. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1462 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 418. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2425 1874. Error on total polarization charges = 0.02462 SCF Done: E(RB3LYP) = -935.977705484 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043064 0.000561248 0.000255938 2 6 0.000114270 -0.000145552 -0.000215842 3 6 -0.000119243 0.000070439 -0.000021756 4 6 0.000062052 0.000039036 0.000017760 5 6 -0.000090297 -0.000029495 0.000032411 6 6 -0.000126630 0.000074375 0.000069824 7 6 -0.000016682 -0.000010740 -0.000167680 8 6 0.000094072 0.000040507 0.000002967 9 1 0.000008086 -0.000002915 0.000002705 10 1 0.000023658 -0.000037814 0.000018414 11 7 0.000844299 -0.000062763 -0.000063728 12 8 -0.000674799 0.000082605 0.000255072 13 8 -0.000031711 -0.000022208 -0.000165674 14 1 0.000004335 -0.000014496 -0.000015486 15 1 0.000001330 -0.000004440 0.000005162 16 1 0.000007135 -0.000081602 0.000038154 17 6 -0.000045077 0.000001928 -0.000026171 18 6 -0.000054510 0.000065766 -0.000024681 19 6 0.000101522 -0.000247717 0.000133332 20 6 -0.000360832 0.000348198 -0.000250772 21 6 0.000067728 -0.000015498 -0.000016265 22 6 0.000034943 -0.000094286 0.000095106 23 1 0.000006207 0.000017698 -0.000012259 24 1 0.000015974 -0.000005980 -0.000030439 25 8 0.000125856 0.000119479 -0.000064480 26 6 0.000065372 -0.000292909 0.000252861 27 1 0.000002094 -0.000076321 0.000045227 28 1 -0.000033909 0.000089775 -0.000022074 29 1 0.000062426 0.000011507 -0.000039662 30 1 -0.000030427 0.000029614 -0.000005911 31 1 -0.000066557 0.000034143 -0.000008943 32 1 -0.000018907 -0.000175419 -0.000009736 33 8 -0.000041693 -0.000329491 -0.000057369 34 1 0.000026853 0.000063327 -0.000006003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000844299 RMS 0.000161522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000716237 RMS 0.000093214 Search for a local minimum. Step number 13 out of a maximum of 177 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 5 3 7 8 9 10 11 12 13 DE= -5.20D-05 DEPred=-3.31D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 7.25D-02 DXNew= 5.0454D-01 2.1744D-01 Trust test= 1.57D+00 RLast= 7.25D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 -1 0 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00084 0.00351 0.00369 0.00824 0.01217 Eigenvalues --- 0.01420 0.01463 0.01490 0.01525 0.01701 Eigenvalues --- 0.01845 0.01896 0.01967 0.02001 0.02084 Eigenvalues --- 0.02102 0.02133 0.02165 0.02173 0.02189 Eigenvalues --- 0.02192 0.02201 0.02218 0.02233 0.02324 Eigenvalues --- 0.02441 0.05836 0.06303 0.08207 0.09820 Eigenvalues --- 0.10289 0.10643 0.15300 0.15973 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16030 0.16034 0.16054 0.16645 0.16825 Eigenvalues --- 0.18491 0.19664 0.21781 0.21976 0.22023 Eigenvalues --- 0.22649 0.22996 0.23070 0.24158 0.24468 Eigenvalues --- 0.24895 0.24967 0.25105 0.25679 0.26536 Eigenvalues --- 0.28474 0.29958 0.31100 0.32827 0.33180 Eigenvalues --- 0.33662 0.34825 0.34830 0.34875 0.35065 Eigenvalues --- 0.35082 0.35187 0.35322 0.35346 0.35412 Eigenvalues --- 0.35464 0.35510 0.35657 0.35829 0.38482 Eigenvalues --- 0.39238 0.40540 0.41703 0.42367 0.44022 Eigenvalues --- 0.44171 0.44894 0.45984 0.46694 0.46857 Eigenvalues --- 0.47158 0.47902 0.49428 0.51719 0.53572 Eigenvalues --- 0.67725 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 RFO step: Lambda=-7.64938043D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.44198 -0.02615 0.56354 -0.47072 -0.38298 RFO-DIIS coefs: -0.12567 Iteration 1 RMS(Cart)= 0.04303457 RMS(Int)= 0.00043043 Iteration 2 RMS(Cart)= 0.00095753 RMS(Int)= 0.00000607 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82485 -0.00018 -0.00209 0.00035 -0.00174 2.82312 R2 2.86491 0.00007 -0.00039 0.00011 -0.00028 2.86462 R3 2.06794 -0.00010 -0.00064 -0.00024 -0.00088 2.06706 R4 2.76430 0.00027 0.00275 -0.00024 0.00251 2.76680 R5 2.58762 -0.00003 0.00046 -0.00059 -0.00013 2.58749 R6 2.05108 0.00002 0.00002 0.00018 0.00020 2.05128 R7 2.74720 0.00003 -0.00023 0.00056 0.00033 2.74752 R8 2.74558 0.00008 -0.00070 0.00078 0.00008 2.74567 R9 2.56453 -0.00005 0.00020 -0.00029 -0.00010 2.56443 R10 2.05011 0.00000 -0.00009 0.00006 -0.00003 2.05008 R11 2.69883 0.00003 -0.00056 0.00058 0.00003 2.69886 R12 2.04299 -0.00001 -0.00033 0.00027 -0.00007 2.04293 R13 2.69423 0.00012 -0.00077 0.00096 0.00019 2.69442 R14 2.58759 0.00013 -0.00013 -0.00048 -0.00061 2.58698 R15 2.56815 -0.00003 0.00018 -0.00026 -0.00008 2.56807 R16 2.04298 0.00001 -0.00020 0.00017 -0.00003 2.04295 R17 2.04592 -0.00000 -0.00006 0.00007 0.00000 2.04592 R18 2.41290 -0.00072 -0.00218 0.00129 -0.00089 2.41201 R19 2.41102 -0.00016 0.00218 -0.00230 -0.00012 2.41090 R20 2.64833 0.00007 0.00058 0.00020 0.00078 2.64911 R21 2.62892 -0.00007 0.00023 -0.00036 -0.00013 2.62879 R22 2.61556 -0.00005 -0.00002 -0.00045 -0.00047 2.61510 R23 2.04790 -0.00003 0.00017 -0.00007 0.00010 2.04800 R24 2.64530 0.00019 -0.00148 0.00205 0.00057 2.64587 R25 2.04745 0.00001 -0.00015 0.00006 -0.00009 2.04736 R26 2.63326 0.00005 -0.00024 -0.00019 -0.00044 2.63282 R27 2.58145 -0.00031 0.00262 -0.00341 -0.00079 2.58066 R28 2.63780 0.00001 0.00016 0.00017 0.00033 2.63812 R29 2.04240 0.00001 -0.00084 0.00085 0.00000 2.04240 R30 2.05015 0.00002 -0.00017 0.00013 -0.00004 2.05011 R31 2.69844 -0.00033 0.00226 -0.00218 0.00008 2.69852 R32 2.05484 -0.00003 -0.00017 0.00009 -0.00007 2.05477 R33 2.06510 0.00003 -0.00068 0.00060 -0.00008 2.06502 R34 2.06513 0.00007 -0.00062 0.00058 -0.00004 2.06509 R35 1.82803 0.00001 -0.00011 0.00013 0.00003 1.82805 A1 1.96327 0.00012 0.00316 -0.00029 0.00286 1.96613 A2 1.91595 0.00001 0.00039 -0.00021 0.00017 1.91612 A3 1.89388 -0.00008 0.00046 -0.00114 -0.00068 1.89320 A4 1.87730 -0.00004 -0.00030 0.00020 -0.00011 1.87719 A5 1.93328 0.00002 -0.00301 0.00091 -0.00210 1.93118 A6 1.87837 -0.00002 -0.00085 0.00060 -0.00025 1.87811 A7 2.19204 0.00006 0.00200 0.00002 0.00199 2.19403 A8 2.03143 0.00001 -0.00042 -0.00012 -0.00057 2.03086 A9 2.05972 -0.00007 -0.00149 0.00010 -0.00142 2.05830 A10 2.10460 -0.00006 -0.00111 0.00007 -0.00104 2.10356 A11 2.17136 0.00006 0.00145 0.00010 0.00155 2.17291 A12 2.00723 -0.00001 -0.00034 -0.00017 -0.00052 2.00671 A13 2.14122 0.00004 0.00008 0.00036 0.00044 2.14167 A14 2.05712 -0.00002 0.00015 -0.00034 -0.00018 2.05694 A15 2.08484 -0.00003 -0.00024 -0.00003 -0.00026 2.08458 A16 2.10684 -0.00003 0.00019 -0.00020 -0.00001 2.10683 A17 2.10515 0.00001 -0.00127 0.00066 -0.00061 2.10454 A18 2.07120 0.00001 0.00108 -0.00046 0.00063 2.07182 A19 2.06317 0.00001 -0.00033 -0.00002 -0.00036 2.06281 A20 2.11153 0.00004 0.00113 -0.00022 0.00091 2.11244 A21 2.10848 -0.00005 -0.00079 0.00024 -0.00055 2.10793 A22 2.11506 -0.00000 0.00027 0.00006 0.00033 2.11539 A23 2.06672 -0.00003 0.00112 -0.00111 0.00001 2.06673 A24 2.10139 0.00003 -0.00139 0.00105 -0.00035 2.10104 A25 2.13284 -0.00002 0.00016 -0.00004 0.00012 2.13295 A26 2.07973 0.00002 0.00088 -0.00026 0.00062 2.08035 A27 2.07056 -0.00000 -0.00104 0.00031 -0.00074 2.06983 A28 2.09787 -0.00001 0.00305 -0.00276 0.00028 2.09815 A29 2.09819 -0.00006 0.00012 -0.00046 -0.00034 2.09785 A30 2.08712 0.00007 -0.00315 0.00322 0.00006 2.08719 A31 2.11681 0.00027 -0.00114 0.00155 0.00038 2.11719 A32 2.10936 -0.00025 0.00148 -0.00148 -0.00003 2.10932 A33 2.05700 -0.00002 -0.00025 -0.00007 -0.00033 2.05667 A34 2.11477 0.00001 0.00039 -0.00033 0.00006 2.11484 A35 2.08815 0.00007 -0.00030 0.00096 0.00065 2.08880 A36 2.08023 -0.00007 -0.00009 -0.00063 -0.00072 2.07951 A37 2.09858 0.00002 -0.00064 0.00065 0.00002 2.09860 A38 2.10981 0.00003 -0.00087 0.00079 -0.00008 2.10973 A39 2.07479 -0.00005 0.00150 -0.00144 0.00006 2.07486 A40 2.08524 -0.00008 0.00102 -0.00093 0.00009 2.08532 A41 2.02285 0.00002 -0.00328 0.00310 -0.00018 2.02268 A42 2.17508 0.00007 0.00226 -0.00217 0.00009 2.17518 A43 2.08451 0.00001 -0.00020 0.00005 -0.00015 2.08436 A44 2.11554 0.00001 0.00056 -0.00048 0.00008 2.11562 A45 2.08312 -0.00002 -0.00035 0.00042 0.00007 2.08318 A46 2.12624 0.00006 -0.00033 0.00064 0.00031 2.12655 A47 2.08591 -0.00001 -0.00084 0.00046 -0.00039 2.08553 A48 2.07104 -0.00005 0.00117 -0.00110 0.00007 2.07111 A49 2.06404 -0.00009 0.00268 -0.00288 -0.00020 2.06384 A50 1.84809 -0.00016 -0.00032 0.00015 -0.00017 1.84792 A51 1.93959 0.00015 -0.00094 0.00100 0.00006 1.93965 A52 1.94010 0.00001 -0.00131 0.00100 -0.00032 1.93978 A53 1.91101 -0.00002 0.00055 -0.00047 0.00008 1.91108 A54 1.91063 0.00004 0.00069 -0.00048 0.00021 1.91084 A55 1.91323 -0.00003 0.00133 -0.00119 0.00014 1.91337 A56 1.87746 -0.00011 -0.00081 0.00007 -0.00074 1.87671 D1 -2.56662 0.00014 0.03393 0.00580 0.03974 -2.52688 D2 0.57805 0.00010 0.03235 0.00544 0.03779 0.61583 D3 -0.47701 0.00017 0.03586 0.00572 0.04158 -0.43542 D4 2.66766 0.00013 0.03427 0.00536 0.03963 2.70730 D5 1.57139 0.00010 0.03532 0.00566 0.04098 1.61238 D6 -1.56712 0.00006 0.03374 0.00530 0.03903 -1.52809 D7 -1.18173 0.00005 0.03940 -0.00208 0.03732 -1.14441 D8 1.95411 0.00005 0.04681 -0.00353 0.04329 1.99740 D9 2.98955 -0.00001 0.03717 -0.00177 0.03540 3.02496 D10 -0.15779 -0.00000 0.04459 -0.00322 0.04137 -0.11642 D11 0.94118 0.00003 0.04004 -0.00310 0.03693 0.97811 D12 -2.20617 0.00004 0.04746 -0.00456 0.04290 -2.16327 D13 3.09864 0.00007 -0.00965 0.00387 -0.00578 3.09286 D14 0.93545 -0.00003 -0.01195 0.00442 -0.00753 0.92792 D15 -1.11227 0.00002 -0.00940 0.00332 -0.00609 -1.11836 D16 3.12573 0.00002 -0.01082 0.00890 -0.00191 3.12382 D17 -0.01735 0.00005 -0.01026 0.00847 -0.00179 -0.01914 D18 -0.01899 0.00006 -0.00919 0.00927 0.00007 -0.01892 D19 3.12113 0.00009 -0.00863 0.00883 0.00019 3.12132 D20 -3.13790 0.00002 -0.00172 0.00023 -0.00149 -3.13939 D21 0.00188 0.00003 -0.00213 0.00057 -0.00155 0.00032 D22 0.00504 -0.00000 -0.00223 0.00063 -0.00160 0.00344 D23 -3.13837 0.00000 -0.00264 0.00097 -0.00167 -3.14003 D24 3.13695 -0.00005 0.00223 -0.00164 0.00059 3.13754 D25 -0.01649 -0.00003 0.00088 -0.00046 0.00042 -0.01607 D26 -0.00604 -0.00002 0.00275 -0.00205 0.00070 -0.00535 D27 3.12369 -0.00000 0.00141 -0.00087 0.00054 3.12423 D28 -0.00135 0.00003 0.00024 0.00145 0.00169 0.00033 D29 3.14125 0.00000 0.00085 -0.00057 0.00028 3.14153 D30 -3.14110 0.00003 0.00065 0.00110 0.00175 -3.13935 D31 0.00150 -0.00000 0.00127 -0.00092 0.00035 0.00185 D32 -0.00169 -0.00004 0.00138 -0.00217 -0.00080 -0.00249 D33 -3.13932 -0.00004 0.00242 -0.00238 0.00004 -3.13928 D34 3.13891 -0.00001 0.00077 -0.00019 0.00058 3.13949 D35 0.00128 -0.00001 0.00181 -0.00040 0.00142 0.00270 D36 0.00068 0.00002 -0.00085 0.00076 -0.00009 0.00059 D37 -3.13514 0.00003 -0.00138 0.00210 0.00072 -3.13442 D38 3.13831 0.00002 -0.00189 0.00097 -0.00091 3.13740 D39 0.00250 0.00003 -0.00241 0.00230 -0.00011 0.00239 D40 3.13381 0.00013 -0.00059 0.00353 0.00295 3.13676 D41 -0.00742 0.00003 0.00382 -0.00150 0.00232 -0.00511 D42 -0.00371 0.00014 0.00049 0.00332 0.00380 0.00010 D43 3.13824 0.00003 0.00489 -0.00172 0.00317 3.14141 D44 0.00338 0.00001 -0.00129 0.00138 0.00009 0.00347 D45 -3.12642 -0.00001 0.00003 0.00021 0.00024 -3.12617 D46 3.13908 0.00000 -0.00075 0.00002 -0.00073 3.13835 D47 0.00929 -0.00002 0.00058 -0.00115 -0.00058 0.00871 D48 3.13090 0.00001 0.00511 0.00062 0.00572 3.13662 D49 -0.01922 0.00001 0.00525 0.00049 0.00573 -0.01350 D50 -0.00510 0.00000 -0.00211 0.00203 -0.00008 -0.00518 D51 3.12795 0.00001 -0.00197 0.00190 -0.00007 3.12789 D52 -3.12678 -0.00002 -0.00564 -0.00063 -0.00628 -3.13307 D53 0.01333 0.00000 -0.00811 0.00201 -0.00610 0.00723 D54 0.00925 -0.00001 0.00152 -0.00203 -0.00052 0.00873 D55 -3.13382 0.00001 -0.00095 0.00061 -0.00034 -3.13416 D56 -0.00127 0.00000 0.00149 -0.00102 0.00047 -0.00080 D57 3.13851 0.00001 0.00136 -0.00068 0.00068 3.13919 D58 -3.13437 -0.00000 0.00136 -0.00090 0.00046 -3.13391 D59 0.00541 0.00000 0.00123 -0.00056 0.00067 0.00608 D60 0.00373 0.00000 -0.00022 -0.00006 -0.00028 0.00345 D61 3.14105 0.00000 0.00012 -0.00011 0.00001 3.14106 D62 -3.13609 -0.00000 -0.00009 -0.00039 -0.00049 -3.13657 D63 0.00123 -0.00000 0.00025 -0.00044 -0.00019 0.00104 D64 0.00028 -0.00001 -0.00037 0.00007 -0.00030 -0.00002 D65 3.13501 -0.00002 0.00103 -0.00081 0.00022 3.13524 D66 -3.13665 -0.00001 -0.00072 0.00011 -0.00062 -3.13726 D67 -0.00191 -0.00002 0.00068 -0.00077 -0.00010 -0.00201 D68 -3.13913 -0.00006 -0.00933 0.00356 -0.00577 3.13829 D69 -0.00206 -0.00006 -0.00897 0.00351 -0.00546 -0.00751 D70 -0.00694 0.00002 -0.00031 0.00101 0.00070 -0.00623 D71 3.13612 -0.00000 0.00214 -0.00161 0.00053 3.13665 D72 3.14139 0.00002 -0.00169 0.00188 0.00019 3.14158 D73 0.00126 0.00000 0.00076 -0.00074 0.00002 0.00128 D74 -3.13478 -0.00005 -0.00631 0.00107 -0.00525 -3.14003 D75 -1.06111 -0.00008 -0.00635 0.00113 -0.00522 -1.06633 D76 1.07491 -0.00001 -0.00624 0.00101 -0.00523 1.06968 Item Value Threshold Converged? Maximum Force 0.000716 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.172104 0.001800 NO RMS Displacement 0.043032 0.001200 NO Predicted change in Energy=-3.004662D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001075 0.007892 -0.008523 2 6 0 0.040221 -0.095736 1.481293 3 6 0 1.166819 -0.036185 2.257212 4 6 0 1.071980 -0.128099 3.705127 5 6 0 2.158497 -0.071743 4.516213 6 6 0 3.468988 0.083953 3.970268 7 6 0 3.602037 0.174960 2.553583 8 6 0 2.515669 0.116572 1.739221 9 1 0 2.666788 0.175404 0.668780 10 1 0 4.593014 0.286091 2.136034 11 7 0 4.569839 0.138891 4.782171 12 8 0 5.734368 0.273073 4.277179 13 8 0 4.438028 0.056574 6.048462 14 1 0 2.048154 -0.143596 5.589235 15 1 0 0.085885 -0.244631 4.142109 16 1 0 -0.914271 -0.230844 1.980271 17 6 0 -1.232916 0.730724 -0.511231 18 6 0 -2.514804 0.190412 -0.338009 19 6 0 -3.639895 0.855466 -0.792886 20 6 0 -3.515454 2.091344 -1.439028 21 6 0 -2.249970 2.644006 -1.623955 22 6 0 -1.126777 1.955829 -1.161611 23 1 0 -0.147028 2.395283 -1.316282 24 1 0 -2.120988 3.593385 -2.124113 25 8 0 -4.682231 2.668633 -1.851711 26 6 0 -4.614102 3.932411 -2.513069 27 1 0 -5.641229 4.201020 -2.747931 28 1 0 -4.177437 4.694365 -1.862778 29 1 0 -4.035113 3.862905 -3.437269 30 1 0 -4.628212 0.432451 -0.658441 31 1 0 -2.631051 -0.768549 0.153325 32 1 0 0.875224 0.560851 -0.364319 33 8 0 0.072794 -1.342589 -0.569531 34 1 0 0.001694 -1.262820 -1.530976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493929 0.000000 3 C 2.548422 1.369241 0.000000 4 C 3.867367 2.451737 1.453926 0.000000 5 C 5.013387 3.701137 2.467343 1.357040 0.000000 6 C 5.278540 4.240723 2.872103 2.420933 1.428175 7 C 4.422581 3.729559 2.462255 2.796263 2.448793 8 C 3.064246 2.497888 1.452943 2.451303 2.806193 9 H 2.755509 2.762707 2.194947 3.443099 3.888725 10 H 5.075670 4.615453 3.443451 3.877021 3.423474 11 N 6.621292 5.609660 4.241063 3.669649 2.435091 12 O 7.162975 6.354236 5.003840 4.714451 3.600401 13 O 7.508394 6.342155 5.008292 4.105557 2.749638 14 H 5.962246 4.572666 3.448285 2.122032 1.081071 15 H 4.159171 2.665370 2.182821 1.084858 2.113189 16 H 2.202307 1.085490 2.108441 2.632656 3.987257 17 C 1.515894 2.504808 3.743147 4.881372 6.117257 18 C 2.543918 3.149586 4.510085 5.414187 6.743289 19 C 3.819721 4.429438 5.762173 6.587965 7.916287 20 C 4.330483 5.094547 6.333423 7.241050 8.505149 21 C 3.824385 4.732201 5.824202 6.864331 8.031908 22 C 2.529055 3.543408 4.573516 5.732576 6.865986 23 H 2.726133 3.750554 4.517530 5.750477 6.739411 24 H 4.672754 5.592798 6.571108 7.617384 8.708679 25 O 5.692999 6.407199 7.642687 8.474143 9.739388 26 C 6.555491 7.337821 8.480824 9.353354 10.550458 27 H 7.544685 8.284161 9.452771 10.268905 11.483032 28 H 6.546851 7.205312 8.240965 9.045115 10.176020 29 H 6.550438 7.514748 8.642344 9.644912 10.821282 30 H 4.693927 5.162530 6.504079 7.200496 8.549309 31 H 2.749026 3.058083 4.403013 5.170872 6.516143 32 H 1.093842 2.129464 2.704422 4.132040 5.085918 33 O 1.464129 2.400330 3.300615 4.554784 5.641809 34 H 1.983072 3.230686 4.148797 5.463504 6.529852 6 7 8 9 10 6 C 0.000000 7 C 1.425826 0.000000 8 C 2.426407 1.358966 0.000000 9 H 3.398781 2.104084 1.082655 0.000000 10 H 2.160720 1.081080 2.121688 2.423929 0.000000 11 N 1.368969 2.429927 3.671465 4.532429 2.650329 12 O 2.293884 2.743583 4.101920 4.737101 2.426389 13 O 2.293180 3.595424 4.718963 5.665014 3.922218 14 H 2.166011 3.425086 3.887012 4.969441 4.311096 15 H 3.403364 3.881082 3.436305 4.347586 4.961877 16 H 4.824121 4.570601 3.455907 3.835235 5.533685 17 C 6.527637 5.751410 4.415156 4.111994 6.414606 18 C 7.374168 6.765891 5.442977 5.278517 7.526694 19 C 8.591803 8.006717 6.696902 6.509470 8.756914 20 C 9.059389 8.382848 7.097565 6.806893 9.043631 21 C 8.399743 7.602236 6.356901 5.960297 8.156207 22 C 7.138708 6.271829 5.006506 4.572896 6.810176 23 H 6.809216 5.827622 4.649578 4.097059 6.231787 24 H 8.983620 8.143678 6.965068 6.511962 8.611903 25 O 10.344969 9.708455 8.439050 8.159482 10.373465 26 C 11.053535 10.358298 9.136533 8.789234 10.939872 27 H 12.044937 11.390925 10.166230 9.843914 11.996646 28 H 10.665278 10.022449 8.872895 8.583311 10.599255 29 H 11.201054 10.383511 9.151164 8.681750 10.876575 30 H 9.333331 8.838575 7.542122 7.419207 9.636469 31 H 7.246123 6.745579 5.457769 5.405909 7.565086 32 H 5.073824 4.012303 2.704316 2.103703 4.488789 33 O 5.846275 4.950995 3.664305 3.250619 5.514079 34 H 6.640754 5.631456 4.349366 3.743013 6.076702 11 12 13 14 15 11 N 0.000000 12 O 1.276381 0.000000 13 O 1.275791 2.205632 0.000000 14 H 2.662715 3.934880 2.441814 0.000000 15 H 4.545615 5.673767 4.760888 2.440263 0.000000 16 H 6.169506 7.052242 6.729033 4.669924 2.382025 17 C 7.876695 8.466484 8.697336 6.981800 4.933976 18 C 8.741342 9.452811 9.441758 7.487614 5.198491 19 C 9.949596 10.673403 10.615795 8.607176 6.280590 20 C 10.386883 11.024533 11.111285 9.238244 7.040987 21 C 9.686271 10.207564 10.501909 8.847299 6.859150 22 C 8.430969 8.915571 9.303729 7.749948 5.868732 23 H 8.033135 8.389362 8.985084 7.677948 6.067736 24 H 10.217507 10.663378 11.059869 9.531134 7.672431 25 O 11.662280 12.321020 12.345635 10.419903 8.194383 26 C 12.327047 12.906938 13.048485 11.253747 9.155815 27 H 13.321758 13.935033 14.005156 12.145396 10.001815 28 H 11.892121 12.469594 12.582649 10.848795 8.867258 29 H 12.468868 12.955399 13.276346 11.598964 9.555179 30 H 10.690678 11.479060 11.283641 9.161832 6.762132 31 H 8.608280 9.384636 9.241502 7.199628 4.854548 32 H 6.349377 6.725890 7.353341 6.108749 4.645401 33 O 7.145552 7.625902 8.050513 6.577996 4.837896 34 H 7.917611 8.304046 8.880864 7.492534 5.764347 16 17 18 19 20 16 H 0.000000 17 C 2.689559 0.000000 18 C 2.848436 1.401848 0.000000 19 C 4.037263 2.426610 1.383849 0.000000 20 C 4.883678 2.814618 2.413935 1.400135 0.000000 21 C 4.799927 2.435817 2.782789 2.412767 1.393228 22 C 3.833812 1.391093 2.391993 2.768125 2.408548 23 H 4.283977 2.144298 3.380064 3.852934 3.384337 24 H 5.738193 3.403658 3.863351 3.402271 2.161020 25 O 6.106437 4.177338 3.623618 2.344174 1.365628 26 C 7.156224 5.068587 4.810456 3.657281 2.397941 27 H 8.021312 6.039786 5.627365 4.361224 3.268468 28 H 7.048047 5.119311 5.037347 4.021290 2.719101 29 H 7.473163 5.120993 5.040233 4.024134 2.720559 30 H 4.603925 3.411551 2.151222 1.083415 2.144638 31 H 2.564019 2.155049 1.083757 2.133191 3.390684 32 H 3.053878 2.120069 3.410308 4.544971 4.772364 33 O 2.951570 2.450898 3.016514 4.320346 5.042166 34 H 3.772641 2.557022 3.141308 4.277041 4.860987 21 22 23 24 25 21 C 0.000000 22 C 1.396035 0.000000 23 H 2.139834 1.084874 0.000000 24 H 1.080794 2.143935 2.446336 0.000000 25 O 2.443025 3.691284 4.574874 2.736664 0.000000 26 C 2.835424 4.230219 4.873378 2.545946 1.427995 27 H 3.897211 5.285601 5.957899 3.626357 2.017696 28 H 2.824206 4.159056 4.672113 2.347219 2.087709 29 H 2.821446 4.156198 4.665802 2.336855 2.087832 30 H 3.388101 3.851482 4.936241 4.292537 2.535216 31 H 3.866456 3.378481 4.282517 4.947056 4.476799 32 H 3.961446 2.567030 2.305726 4.611987 6.127020 33 O 4.732862 3.559366 3.818067 5.620787 6.351704 34 H 4.510203 3.430682 3.667415 5.332947 6.123589 26 27 28 29 30 26 C 0.000000 27 H 1.087337 0.000000 28 H 1.092762 1.780329 0.000000 29 H 1.092797 1.780202 1.786227 0.000000 30 H 3.961005 4.426543 4.451689 4.454398 0.000000 31 H 5.756837 6.494234 6.024900 6.026120 2.467796 32 H 6.790968 7.835598 6.697813 6.667682 5.512786 33 O 7.319150 8.253913 7.495450 7.224679 5.025747 34 H 7.018583 7.948403 7.284456 6.797266 5.007124 31 32 33 34 31 H 0.000000 32 H 3.785396 0.000000 33 O 2.857065 2.075834 0.000000 34 H 3.164257 2.334507 0.967364 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.736604 1.131884 -0.422655 2 6 0 -0.228033 0.643265 0.608145 3 6 0 -1.544224 0.335962 0.389000 4 6 0 -2.378958 -0.153172 1.474297 5 6 0 -3.686981 -0.473229 1.306378 6 6 0 -4.312193 -0.340690 0.029183 7 6 0 -3.525761 0.138779 -1.059217 8 6 0 -2.216301 0.461995 -0.892980 9 1 0 -1.662673 0.835752 -1.745003 10 1 0 -3.997131 0.246921 -2.026093 11 7 0 -5.631906 -0.659098 -0.147028 12 8 0 -6.176264 -0.529685 -1.294231 13 8 0 -6.325292 -1.087375 0.834521 14 1 0 -4.276032 -0.834147 2.137926 15 1 0 -1.924391 -0.263766 2.453100 16 1 0 0.160465 0.526832 1.615022 17 6 0 2.141960 0.608317 -0.201779 18 6 0 2.887601 0.976819 0.926673 19 6 0 4.168156 0.492573 1.128474 20 6 0 4.745479 -0.382609 0.200500 21 6 0 4.022207 -0.758615 -0.929358 22 6 0 2.733352 -0.256156 -1.117247 23 1 0 2.183014 -0.553376 -2.003666 24 1 0 4.442696 -1.427866 -1.666520 25 8 0 6.012215 -0.804781 0.487014 26 6 0 6.647806 -1.702221 -0.423917 27 1 0 7.630770 -1.904327 -0.005305 28 1 0 6.088906 -2.637259 -0.510320 29 1 0 6.758661 -1.248198 -1.411733 30 1 0 4.741048 0.782248 2.001212 31 1 0 2.460711 1.658931 1.652634 32 1 0 0.414838 0.804576 -1.415543 33 8 0 0.723636 2.595925 -0.413144 34 1 0 1.383814 2.897281 -1.052787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0431617 0.1035672 0.1024692 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1382.8947482972 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.03D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 6.60D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237266/Gau-2859778.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998656 0.051831 0.000372 0.000354 Ang= 5.94 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 21676032. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 776. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2356 552. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 942. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1458 5. Error on total polarization charges = 0.02466 SCF Done: E(RB3LYP) = -935.977720747 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177180 0.000315027 0.000014285 2 6 0.000001943 -0.000017231 -0.000096515 3 6 -0.000113484 0.000070892 0.000023277 4 6 0.000072758 -0.000021388 0.000009655 5 6 -0.000096331 0.000026026 0.000025353 6 6 -0.000189686 -0.000015943 -0.000211206 7 6 -0.000097890 -0.000035249 -0.000183185 8 6 0.000153910 0.000009811 -0.000031732 9 1 0.000005015 -0.000011352 0.000019979 10 1 0.000053728 -0.000002606 0.000027214 11 7 0.000521845 0.000006011 0.000131868 12 8 -0.000246050 0.000004168 0.000153308 13 8 -0.000122930 -0.000005786 0.000018956 14 1 0.000116582 0.000015391 0.000007991 15 1 -0.000006631 -0.000040296 -0.000000345 16 1 0.000018911 -0.000037244 0.000028831 17 6 -0.000203840 -0.000141536 -0.000023669 18 6 0.000005934 0.000096524 -0.000134378 19 6 0.000180942 -0.000245890 0.000119141 20 6 -0.000319243 0.000220837 -0.000118363 21 6 0.000153564 0.000004136 0.000071860 22 6 0.000052855 -0.000036028 0.000106177 23 1 0.000003566 0.000027091 -0.000045600 24 1 0.000002668 -0.000010397 0.000010006 25 8 -0.000004404 0.000206633 -0.000080241 26 6 0.000051486 -0.000359163 0.000140049 27 1 -0.000009832 -0.000053722 0.000033090 28 1 0.000049705 0.000084434 0.000005732 29 1 -0.000002717 0.000063788 -0.000060691 30 1 -0.000067134 0.000040251 -0.000019236 31 1 -0.000095584 0.000049580 0.000008680 32 1 -0.000035110 -0.000137471 -0.000084362 33 8 -0.000013379 -0.000096714 0.000079729 34 1 0.000001654 0.000027415 0.000054340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521845 RMS 0.000118517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000429224 RMS 0.000096276 Search for a local minimum. Step number 14 out of a maximum of 177 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 8 9 10 11 12 13 14 DE= -1.53D-05 DEPred=-3.00D-05 R= 5.08D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 5.0454D-01 4.1866D-01 Trust test= 5.08D-01 RLast= 1.40D-01 DXMaxT set to 4.19D-01 ITU= 1 1 0 1 -1 0 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00151 0.00344 0.00370 0.00791 0.01239 Eigenvalues --- 0.01343 0.01454 0.01496 0.01525 0.01697 Eigenvalues --- 0.01854 0.01891 0.01960 0.02001 0.02085 Eigenvalues --- 0.02107 0.02139 0.02166 0.02178 0.02190 Eigenvalues --- 0.02196 0.02200 0.02222 0.02250 0.02314 Eigenvalues --- 0.02362 0.05866 0.06291 0.08224 0.09821 Eigenvalues --- 0.10290 0.10297 0.15429 0.15969 0.15986 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16030 0.16031 0.16089 0.16643 0.16803 Eigenvalues --- 0.18655 0.19702 0.21919 0.21959 0.22029 Eigenvalues --- 0.22513 0.22989 0.23051 0.24081 0.24435 Eigenvalues --- 0.24880 0.24967 0.25464 0.26419 0.27076 Eigenvalues --- 0.28409 0.30070 0.31163 0.32910 0.33411 Eigenvalues --- 0.33654 0.34823 0.34839 0.34897 0.35071 Eigenvalues --- 0.35085 0.35190 0.35331 0.35358 0.35409 Eigenvalues --- 0.35465 0.35511 0.35658 0.35799 0.38510 Eigenvalues --- 0.39402 0.41065 0.41538 0.42340 0.44109 Eigenvalues --- 0.44347 0.44928 0.45999 0.46691 0.46869 Eigenvalues --- 0.47210 0.48012 0.48972 0.50641 0.53572 Eigenvalues --- 0.67026 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 RFO step: Lambda=-8.40317225D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05971 -0.00599 -0.00490 -0.02627 -0.04007 RFO-DIIS coefs: -0.00556 0.02309 Iteration 1 RMS(Cart)= 0.00917204 RMS(Int)= 0.00001088 Iteration 2 RMS(Cart)= 0.00002916 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82312 -0.00006 -0.00041 -0.00011 -0.00051 2.82260 R2 2.86462 0.00013 -0.00002 0.00033 0.00031 2.86494 R3 2.06706 -0.00007 -0.00011 -0.00019 -0.00030 2.06676 R4 2.76680 0.00001 0.00065 -0.00007 0.00059 2.76739 R5 2.58749 0.00004 0.00006 0.00004 0.00011 2.58760 R6 2.05128 0.00000 0.00001 0.00002 0.00002 2.05130 R7 2.74752 -0.00001 -0.00008 0.00003 -0.00005 2.74747 R8 2.74567 0.00020 -0.00010 0.00050 0.00040 2.74607 R9 2.56443 -0.00012 0.00002 -0.00023 -0.00021 2.56422 R10 2.05008 0.00001 -0.00001 0.00003 0.00002 2.05010 R11 2.69886 -0.00011 -0.00015 -0.00018 -0.00032 2.69854 R12 2.04293 -0.00000 -0.00004 0.00001 -0.00003 2.04289 R13 2.69442 0.00015 -0.00011 0.00035 0.00025 2.69467 R14 2.58698 0.00030 0.00019 0.00057 0.00076 2.58774 R15 2.56807 0.00005 0.00004 0.00012 0.00016 2.56823 R16 2.04295 0.00004 -0.00002 0.00011 0.00009 2.04303 R17 2.04592 -0.00002 -0.00001 -0.00004 -0.00005 2.04587 R18 2.41201 -0.00029 -0.00070 -0.00004 -0.00074 2.41127 R19 2.41090 0.00003 0.00059 -0.00035 0.00024 2.41113 R20 2.64911 0.00003 -0.00001 0.00010 0.00009 2.64920 R21 2.62879 -0.00003 0.00004 -0.00008 -0.00004 2.62875 R22 2.61510 -0.00008 0.00005 -0.00022 -0.00017 2.61493 R23 2.04800 -0.00003 0.00001 -0.00006 -0.00005 2.04795 R24 2.64587 0.00012 -0.00008 0.00033 0.00025 2.64612 R25 2.04736 0.00004 -0.00004 0.00011 0.00007 2.04743 R26 2.63282 0.00012 0.00001 0.00016 0.00017 2.63299 R27 2.58066 -0.00011 0.00013 -0.00049 -0.00036 2.58030 R28 2.63812 -0.00000 0.00001 0.00002 0.00003 2.63816 R29 2.04240 -0.00001 -0.00008 0.00004 -0.00004 2.04236 R30 2.05011 0.00002 -0.00001 0.00005 0.00004 2.05016 R31 2.69852 -0.00029 0.00014 -0.00080 -0.00067 2.69785 R32 2.05477 -0.00001 -0.00001 -0.00002 -0.00002 2.05475 R33 2.06502 0.00008 -0.00006 0.00020 0.00014 2.06516 R34 2.06509 0.00005 -0.00005 0.00016 0.00010 2.06519 R35 1.82805 -0.00005 -0.00001 -0.00007 -0.00009 1.82797 A1 1.96613 -0.00009 0.00041 -0.00057 -0.00016 1.96597 A2 1.91612 0.00011 0.00014 0.00088 0.00102 1.91714 A3 1.89320 -0.00012 0.00012 -0.00094 -0.00082 1.89238 A4 1.87719 0.00001 0.00005 0.00040 0.00045 1.87764 A5 1.93118 0.00013 -0.00040 0.00025 -0.00015 1.93103 A6 1.87811 -0.00003 -0.00034 0.00002 -0.00032 1.87779 A7 2.19403 0.00031 0.00019 0.00131 0.00149 2.19552 A8 2.03086 -0.00012 0.00008 -0.00053 -0.00045 2.03042 A9 2.05830 -0.00019 -0.00027 -0.00078 -0.00105 2.05725 A10 2.10356 -0.00027 -0.00013 -0.00096 -0.00110 2.10246 A11 2.17291 0.00028 0.00012 0.00107 0.00118 2.17409 A12 2.00671 -0.00001 0.00002 -0.00010 -0.00008 2.00663 A13 2.14167 0.00004 0.00002 0.00014 0.00016 2.14183 A14 2.05694 -0.00003 0.00006 -0.00014 -0.00008 2.05686 A15 2.08458 -0.00002 -0.00008 -0.00000 -0.00008 2.08450 A16 2.10683 0.00003 -0.00007 0.00008 0.00001 2.10684 A17 2.10454 0.00010 -0.00013 0.00066 0.00053 2.10507 A18 2.07182 -0.00013 0.00021 -0.00075 -0.00054 2.07128 A19 2.06281 0.00004 0.00009 0.00003 0.00013 2.06293 A20 2.11244 -0.00043 0.00017 -0.00150 -0.00132 2.11112 A21 2.10793 0.00039 -0.00027 0.00146 0.00120 2.10913 A22 2.11539 -0.00005 -0.00003 -0.00008 -0.00011 2.11528 A23 2.06673 -0.00002 0.00019 -0.00030 -0.00011 2.06662 A24 2.10104 0.00008 -0.00016 0.00038 0.00022 2.10127 A25 2.13295 -0.00005 -0.00003 -0.00008 -0.00011 2.13284 A26 2.08035 0.00003 0.00012 0.00007 0.00019 2.08053 A27 2.06983 0.00002 -0.00009 0.00001 -0.00008 2.06975 A28 2.09815 0.00017 0.00063 0.00026 0.00089 2.09904 A29 2.09785 -0.00023 -0.00022 -0.00083 -0.00105 2.09680 A30 2.08719 0.00006 -0.00041 0.00057 0.00016 2.08735 A31 2.11719 0.00025 -0.00001 0.00086 0.00085 2.11804 A32 2.10932 -0.00021 0.00003 -0.00067 -0.00064 2.10869 A33 2.05667 -0.00004 -0.00002 -0.00019 -0.00021 2.05646 A34 2.11484 0.00005 0.00000 0.00015 0.00015 2.11499 A35 2.08880 0.00007 -0.00001 0.00049 0.00048 2.08928 A36 2.07951 -0.00012 0.00001 -0.00063 -0.00062 2.07889 A37 2.09860 0.00004 -0.00000 0.00016 0.00015 2.09875 A38 2.10973 0.00005 -0.00014 0.00035 0.00021 2.10994 A39 2.07486 -0.00009 0.00014 -0.00050 -0.00036 2.07450 A40 2.08532 -0.00012 0.00005 -0.00040 -0.00035 2.08497 A41 2.02268 0.00002 -0.00032 0.00032 0.00001 2.02268 A42 2.17518 0.00009 0.00027 0.00008 0.00035 2.17552 A43 2.08436 0.00004 -0.00004 0.00019 0.00015 2.08451 A44 2.11562 -0.00002 0.00008 -0.00014 -0.00006 2.11556 A45 2.08318 -0.00002 -0.00003 -0.00005 -0.00009 2.08310 A46 2.12655 0.00002 0.00002 0.00009 0.00011 2.12666 A47 2.08553 0.00003 -0.00013 0.00023 0.00010 2.08563 A48 2.07111 -0.00005 0.00011 -0.00032 -0.00021 2.07090 A49 2.06384 -0.00000 0.00041 -0.00030 0.00011 2.06395 A50 1.84792 -0.00014 0.00009 -0.00070 -0.00060 1.84732 A51 1.93965 0.00007 -0.00010 0.00060 0.00051 1.94015 A52 1.93978 0.00012 -0.00011 0.00050 0.00039 1.94017 A53 1.91108 0.00001 0.00003 -0.00012 -0.00009 1.91099 A54 1.91084 -0.00001 0.00004 -0.00010 -0.00007 1.91077 A55 1.91337 -0.00005 0.00006 -0.00021 -0.00015 1.91322 A56 1.87671 -0.00006 -0.00025 -0.00021 -0.00046 1.87625 D1 -2.52688 0.00003 0.00395 0.00294 0.00690 -2.51999 D2 0.61583 0.00003 0.00250 0.00361 0.00612 0.62195 D3 -0.43542 0.00006 0.00437 0.00369 0.00806 -0.42736 D4 2.70730 0.00006 0.00293 0.00435 0.00728 2.71458 D5 1.61238 0.00001 0.00411 0.00367 0.00778 1.62015 D6 -1.52809 0.00002 0.00266 0.00434 0.00700 -1.52110 D7 -1.14441 0.00006 0.00246 -0.00146 0.00100 -1.14340 D8 1.99740 0.00001 0.00296 -0.00381 -0.00085 1.99655 D9 3.02496 -0.00003 0.00200 -0.00248 -0.00048 3.02448 D10 -0.11642 -0.00007 0.00250 -0.00483 -0.00233 -0.11875 D11 0.97811 -0.00006 0.00261 -0.00288 -0.00027 0.97784 D12 -2.16327 -0.00011 0.00311 -0.00523 -0.00213 -2.16539 D13 3.09286 -0.00005 0.00296 -0.00215 0.00080 3.09366 D14 0.92792 0.00006 0.00263 -0.00097 0.00166 0.92958 D15 -1.11836 0.00000 0.00300 -0.00160 0.00139 -1.11697 D16 3.12382 0.00003 -0.00197 0.00184 -0.00013 3.12369 D17 -0.01914 0.00002 -0.00197 0.00126 -0.00071 -0.01985 D18 -0.01892 0.00002 -0.00050 0.00116 0.00066 -0.01825 D19 3.12132 0.00002 -0.00050 0.00058 0.00008 3.12140 D20 -3.13939 0.00003 0.00017 0.00092 0.00109 -3.13830 D21 0.00032 0.00002 -0.00008 0.00074 0.00067 0.00099 D22 0.00344 0.00003 0.00017 0.00145 0.00162 0.00506 D23 -3.14003 0.00003 -0.00008 0.00127 0.00119 -3.13884 D24 3.13754 -0.00002 -0.00016 -0.00055 -0.00071 3.13683 D25 -0.01607 -0.00001 -0.00061 -0.00010 -0.00072 -0.01679 D26 -0.00535 -0.00002 -0.00016 -0.00110 -0.00126 -0.00661 D27 3.12423 -0.00001 -0.00062 -0.00066 -0.00127 3.12296 D28 0.00033 -0.00002 -0.00007 -0.00073 -0.00079 -0.00046 D29 3.14153 -0.00002 -0.00013 -0.00076 -0.00089 3.14065 D30 -3.13935 -0.00001 0.00019 -0.00055 -0.00036 -3.13971 D31 0.00185 -0.00001 0.00013 -0.00058 -0.00045 0.00140 D32 -0.00249 -0.00001 -0.00006 -0.00041 -0.00047 -0.00296 D33 -3.13928 -0.00002 0.00027 -0.00074 -0.00046 -3.13974 D34 3.13949 -0.00001 -0.00000 -0.00038 -0.00038 3.13911 D35 0.00270 -0.00002 0.00033 -0.00070 -0.00037 0.00233 D36 0.00059 0.00002 0.00008 0.00074 0.00082 0.00142 D37 -3.13442 0.00001 0.00021 0.00027 0.00049 -3.13393 D38 3.13740 0.00003 -0.00026 0.00106 0.00081 3.13820 D39 0.00239 0.00001 -0.00012 0.00059 0.00047 0.00286 D40 3.13676 0.00004 0.00136 0.00004 0.00140 3.13817 D41 -0.00511 -0.00000 0.00095 0.00004 0.00099 -0.00412 D42 0.00010 0.00004 0.00170 -0.00029 0.00142 0.00151 D43 3.14141 -0.00001 0.00130 -0.00030 0.00100 -3.14077 D44 0.00347 -0.00000 0.00004 0.00005 0.00009 0.00356 D45 -3.12617 -0.00001 0.00049 -0.00039 0.00010 -3.12607 D46 3.13835 0.00001 -0.00010 0.00053 0.00043 3.13878 D47 0.00871 0.00000 0.00035 0.00009 0.00044 0.00915 D48 3.13662 -0.00005 0.00027 -0.00210 -0.00183 3.13480 D49 -0.01350 -0.00002 0.00021 -0.00096 -0.00074 -0.01424 D50 -0.00518 -0.00001 -0.00021 0.00019 -0.00003 -0.00520 D51 3.12789 0.00002 -0.00027 0.00132 0.00106 3.12894 D52 -3.13307 0.00006 -0.00045 0.00257 0.00212 -3.13094 D53 0.00723 0.00004 -0.00072 0.00212 0.00141 0.00864 D54 0.00873 0.00002 0.00003 0.00030 0.00033 0.00906 D55 -3.13416 0.00000 -0.00023 -0.00015 -0.00039 -3.13454 D56 -0.00080 -0.00001 0.00023 -0.00057 -0.00034 -0.00115 D57 3.13919 0.00001 0.00023 0.00037 0.00061 3.13980 D58 -3.13391 -0.00004 0.00028 -0.00171 -0.00143 -3.13534 D59 0.00608 -0.00002 0.00029 -0.00077 -0.00048 0.00560 D60 0.00345 0.00001 -0.00006 0.00047 0.00041 0.00386 D61 3.14106 0.00002 -0.00005 0.00115 0.00110 -3.14102 D62 -3.13657 -0.00001 -0.00006 -0.00046 -0.00052 -3.13709 D63 0.00104 -0.00000 -0.00006 0.00023 0.00017 0.00121 D64 -0.00002 -0.00000 -0.00012 0.00000 -0.00011 -0.00013 D65 3.13524 0.00000 0.00007 0.00005 0.00012 3.13536 D66 -3.13726 -0.00001 -0.00012 -0.00075 -0.00087 -3.13813 D67 -0.00201 -0.00001 0.00007 -0.00070 -0.00063 -0.00264 D68 3.13829 0.00004 -0.00015 -0.00013 -0.00028 3.13801 D69 -0.00751 0.00004 -0.00014 0.00059 0.00045 -0.00707 D70 -0.00623 -0.00001 0.00013 -0.00039 -0.00026 -0.00650 D71 3.13665 0.00000 0.00039 0.00005 0.00045 3.13710 D72 3.14158 -0.00001 -0.00006 -0.00043 -0.00050 3.14109 D73 0.00128 -0.00000 0.00021 0.00001 0.00022 0.00149 D74 -3.14003 0.00003 -0.00022 0.00148 0.00125 -3.13878 D75 -1.06633 -0.00000 -0.00018 0.00124 0.00105 -1.06528 D76 1.06968 0.00006 -0.00026 0.00174 0.00148 1.07117 Item Value Threshold Converged? Maximum Force 0.000429 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.039052 0.001800 NO RMS Displacement 0.009175 0.001200 NO Predicted change in Energy=-4.185274D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000439 -0.001932 -0.013667 2 6 0 0.041562 -0.105035 1.475861 3 6 0 1.167567 -0.040409 2.252333 4 6 0 1.070864 -0.132645 3.700079 5 6 0 2.155514 -0.070327 4.513038 6 6 0 3.466066 0.091403 3.969447 7 6 0 3.601519 0.181438 2.552797 8 6 0 2.516860 0.117483 1.736441 9 1 0 2.669800 0.175692 0.666252 10 1 0 4.592889 0.296681 2.137181 11 7 0 4.564342 0.152745 4.785051 12 8 0 5.729737 0.293738 4.284924 13 8 0 4.427653 0.069877 6.050914 14 1 0 2.044124 -0.141776 5.585961 15 1 0 0.084618 -0.254049 4.135416 16 1 0 -0.912113 -0.243635 1.975468 17 6 0 -1.232837 0.723657 -0.514650 18 6 0 -2.516287 0.187848 -0.338653 19 6 0 -3.640114 0.857032 -0.790318 20 6 0 -3.513211 2.093171 -1.435762 21 6 0 -2.246076 2.641320 -1.623469 22 6 0 -1.124139 1.948742 -1.164604 23 1 0 -0.143334 2.385196 -1.321213 24 1 0 -2.114924 3.590711 -2.122988 25 8 0 -4.679031 2.675140 -1.843919 26 6 0 -4.608592 3.939143 -2.503840 27 1 0 -5.635819 4.211734 -2.733568 28 1 0 -4.166134 4.698942 -1.854817 29 1 0 -4.034196 3.868764 -3.430900 30 1 0 -4.629728 0.437801 -0.653270 31 1 0 -2.635395 -0.770456 0.153217 32 1 0 0.875460 0.547637 -0.372078 33 8 0 0.067050 -1.353613 -0.573221 34 1 0 -0.004536 -1.274314 -1.534622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493658 0.000000 3 C 2.549201 1.369297 0.000000 4 C 3.867144 2.450994 1.453901 0.000000 5 C 5.013989 3.700601 2.467331 1.356927 0.000000 6 C 5.280576 4.240730 2.872099 2.420692 1.428004 7 C 4.425849 3.730302 2.462441 2.796269 2.448849 8 C 3.067492 2.498903 1.453157 2.451397 2.806303 9 H 2.760313 2.764400 2.195235 3.443222 3.888802 10 H 5.079952 4.616633 3.443794 3.877065 3.423476 11 N 6.624260 5.610056 4.241467 3.669196 2.434379 12 O 7.168692 6.356508 5.005644 4.714758 3.599951 13 O 7.508963 6.340308 5.006949 4.103105 2.747241 14 H 5.962552 4.572147 3.448434 2.122232 1.081053 15 H 4.157588 2.664075 2.182756 1.084867 2.113046 16 H 2.201779 1.085502 2.107849 2.630361 3.984926 17 C 1.516058 2.504587 3.741916 4.878958 6.114653 18 C 2.544709 3.149735 4.509556 5.411259 6.740274 19 C 3.820292 4.428981 5.759941 6.583041 7.910428 20 C 4.330999 5.093728 6.329605 7.234975 8.497258 21 C 3.824274 4.730919 5.819491 6.858362 8.023948 22 C 2.528727 3.542444 4.569912 5.728468 6.860640 23 H 2.725569 3.749541 4.513563 5.746927 6.734447 24 H 4.672374 5.591125 6.565304 7.610567 8.699234 25 O 5.693328 6.405803 7.637814 8.466455 9.729312 26 C 6.555624 7.336030 8.474788 9.344747 10.538765 27 H 7.544551 8.281693 9.445951 10.258901 11.469709 28 H 6.545868 7.202522 8.232770 9.034780 10.161631 29 H 6.552713 7.515263 8.639393 9.639698 10.813653 30 H 4.694774 5.162249 6.502295 7.195402 8.543327 31 H 2.750655 3.059128 4.404745 5.169466 6.515445 32 H 1.093685 2.129846 2.705302 4.133210 5.087708 33 O 1.464439 2.399652 3.304452 4.556260 5.646108 34 H 1.982999 3.229914 4.151792 5.464613 6.533728 6 7 8 9 10 6 C 0.000000 7 C 1.425957 0.000000 8 C 2.426518 1.359048 0.000000 9 H 3.398859 2.104088 1.082628 0.000000 10 H 2.160803 1.081125 2.121933 2.424158 0.000000 11 N 1.369372 2.431215 3.672526 4.533687 2.651933 12 O 2.294486 2.746304 4.104681 4.740457 2.430068 13 O 2.292950 3.596077 4.718906 5.665318 3.923781 14 H 2.165504 3.424913 3.887094 4.969486 4.310746 15 H 3.403098 3.881098 3.436411 4.347751 4.961930 16 H 4.822516 4.570216 3.456212 3.836663 5.533818 17 C 6.525838 5.751020 4.415324 4.114046 6.415107 18 C 7.372760 6.766689 5.444588 5.282564 7.528744 19 C 8.587162 8.004629 6.696250 6.511592 8.755945 20 C 9.051722 8.377512 7.094221 6.806233 9.038924 21 C 8.391148 7.595169 6.351717 5.957179 8.149311 22 C 7.132894 6.266919 5.002644 4.570527 6.805549 23 H 6.802965 5.821376 4.644179 4.092145 6.225286 24 H 8.972757 8.134115 6.957868 6.506596 8.602001 25 O 10.335064 9.701401 8.434539 8.158034 10.367002 26 C 11.041226 10.348713 9.130013 8.785673 10.930410 27 H 12.031287 11.380569 10.159235 9.840311 11.986589 28 H 10.649036 10.008564 8.862805 8.575872 10.584727 29 H 11.193191 10.378109 9.148216 8.681532 10.871518 30 H 9.329062 8.837308 7.542350 7.422462 9.636555 31 H 7.248051 6.750050 5.462670 5.413270 7.571194 32 H 5.076242 4.015020 2.706488 2.106211 4.492063 33 O 5.854675 4.961940 3.674266 3.263338 5.527474 34 H 6.648687 5.641794 4.358255 3.754788 6.089867 11 12 13 14 15 11 N 0.000000 12 O 1.275991 0.000000 13 O 1.275916 2.205507 0.000000 14 H 2.660769 3.932697 2.437660 0.000000 15 H 4.544824 5.673604 4.757732 2.440563 0.000000 16 H 6.167854 7.052413 6.724630 4.667480 2.378856 17 C 7.875281 8.467477 8.693400 6.978890 4.930995 18 C 8.740073 9.454395 9.437097 7.483786 5.193966 19 C 9.944538 10.670964 10.607117 8.600297 6.274630 20 C 10.378373 11.017998 11.099611 9.229493 7.035044 21 C 9.676979 10.199698 10.490335 8.838966 6.854200 22 C 8.425130 8.911341 9.296033 7.744565 5.865458 23 H 8.026986 8.384266 8.977911 7.673305 6.065672 24 H 10.205547 10.652232 11.046007 9.521398 7.667319 25 O 11.650994 12.311630 12.330754 10.408600 8.186877 26 C 12.312898 12.894081 13.031070 11.240882 9.148159 27 H 13.305950 13.920696 13.985549 12.130505 9.992476 28 H 11.873372 12.451124 12.561131 10.833515 8.859115 29 H 12.459755 12.947939 13.264209 11.590263 9.550464 30 H 10.685855 11.477152 11.274644 9.154464 6.755385 31 H 8.610597 9.390364 9.239893 7.197766 4.850057 32 H 6.352933 6.731725 7.355349 6.110588 4.646034 33 O 7.155825 7.640770 8.057317 6.581253 4.835350 34 H 7.927762 8.319122 8.887717 7.495489 5.761790 16 17 18 19 20 16 H 0.000000 17 C 2.690577 0.000000 18 C 2.848633 1.401895 0.000000 19 C 4.037700 2.426677 1.383761 0.000000 20 C 4.884963 2.814982 2.414076 1.400266 0.000000 21 C 4.801538 2.435891 2.782676 2.412709 1.393316 22 C 3.835560 1.391075 2.391865 2.768041 2.408745 23 H 4.286010 2.144359 3.380040 3.852870 3.384446 24 H 5.739887 3.403649 3.863213 3.402237 2.161044 25 O 6.107097 4.177499 3.623522 2.344130 1.365436 26 C 7.157080 5.068723 4.810197 3.656983 2.397554 27 H 8.021143 6.039580 5.626612 4.360400 3.267732 28 H 7.049029 5.118904 5.036936 4.021211 2.718816 29 H 7.475831 5.122873 5.041347 4.024737 2.721164 30 H 4.603833 3.411714 2.151300 1.083454 2.144563 31 H 2.562779 2.155363 1.083730 2.132706 3.390543 32 H 3.054915 2.120431 3.410941 4.545444 4.772896 33 O 2.947309 2.451160 3.017408 4.321706 5.044062 34 H 3.769182 2.557528 3.142793 4.279491 4.864209 21 22 23 24 25 21 C 0.000000 22 C 1.396053 0.000000 23 H 2.139739 1.084895 0.000000 24 H 1.080770 2.143879 2.446073 0.000000 25 O 2.443156 3.691393 4.574914 2.736932 0.000000 26 C 2.835645 4.230445 4.873591 2.546534 1.427642 27 H 3.897291 5.285645 5.958052 3.627007 2.016938 28 H 2.823819 4.158573 4.671304 2.346819 2.087812 29 H 2.823261 4.158247 4.668037 2.339135 2.087836 30 H 3.388004 3.851435 4.936216 4.292452 2.534908 31 H 3.866316 3.378548 4.282809 4.946896 4.476286 32 H 3.961499 2.567020 2.305520 4.611765 6.127394 33 O 4.734243 3.560086 3.818697 5.622199 6.353802 34 H 4.512713 3.431983 3.668354 5.335576 6.127377 26 27 28 29 30 26 C 0.000000 27 H 1.087325 0.000000 28 H 1.092838 1.780323 0.000000 29 H 1.092851 1.780195 1.786236 0.000000 30 H 3.960360 4.425204 4.451512 4.454367 0.000000 31 H 5.756196 6.492942 6.024092 6.027015 2.467321 32 H 6.791285 7.835752 6.696979 6.670158 5.513459 33 O 7.321351 8.256082 7.496383 7.229092 5.027454 34 H 7.022595 7.952706 7.287058 6.803328 5.010041 31 32 33 34 31 H 0.000000 32 H 3.786741 0.000000 33 O 2.858494 2.075750 0.000000 34 H 3.166084 2.333540 0.967319 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.738191 1.139482 -0.433597 2 6 0 -0.228025 0.661184 0.600168 3 6 0 -1.543256 0.348059 0.383149 4 6 0 -2.376914 -0.129777 1.474255 5 6 0 -3.683628 -0.456556 1.310037 6 6 0 -4.308934 -0.342018 0.031340 7 6 0 -3.524201 0.127432 -1.062810 8 6 0 -2.215765 0.457031 -0.900409 9 1 0 -1.663529 0.822783 -1.756764 10 1 0 -3.996092 0.222321 -2.030873 11 7 0 -5.627820 -0.668358 -0.139603 12 8 0 -6.174243 -0.557441 -1.287328 13 8 0 -6.317691 -1.086256 0.849033 14 1 0 -4.272007 -0.809458 2.145469 15 1 0 -1.922358 -0.226390 2.454552 16 1 0 0.158639 0.556943 1.609097 17 6 0 2.142116 0.613620 -0.207993 18 6 0 2.888626 0.986837 0.918391 19 6 0 4.166761 0.498405 1.124786 20 6 0 4.741034 -0.386425 0.203900 21 6 0 4.016819 -0.767162 -0.923877 22 6 0 2.730498 -0.260028 -1.116637 23 1 0 2.179571 -0.561578 -2.001253 24 1 0 4.434649 -1.443889 -1.655672 25 8 0 6.004960 -0.812998 0.495350 26 6 0 6.637136 -1.720234 -0.407666 27 1 0 7.617764 -1.924888 0.015137 28 1 0 6.073316 -2.652843 -0.489158 29 1 0 6.753379 -1.273947 -1.398443 30 1 0 4.740184 0.791271 1.996157 31 1 0 2.464357 1.675224 1.639910 32 1 0 0.416272 0.807253 -1.424626 33 8 0 0.729222 2.603893 -0.433220 34 1 0 1.389867 2.899007 -1.075218 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0354372 0.1037386 0.1025715 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1382.9125064831 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.03D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 6.62D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237266/Gau-2859778.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999988 0.004865 -0.000045 0.000125 Ang= 0.56 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 21515052. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2352. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 2567 2129. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 1729. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2359 2231. Error on total polarization charges = 0.02466 SCF Done: E(RB3LYP) = -935.977724465 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063574 -0.000006047 -0.000066841 2 6 0.000062711 0.000086123 0.000024176 3 6 -0.000070458 -0.000025881 -0.000031554 4 6 0.000015490 0.000016643 0.000042310 5 6 -0.000126062 -0.000007813 0.000024355 6 6 0.000062116 0.000004232 -0.000133280 7 6 -0.000038074 -0.000000876 0.000005704 8 6 0.000058932 0.000016735 0.000019103 9 1 -0.000016021 0.000008020 -0.000018695 10 1 0.000044639 -0.000013638 -0.000000593 11 7 0.000038182 0.000012226 0.000160716 12 8 -0.000098090 -0.000005191 -0.000044420 13 8 0.000012410 -0.000001668 -0.000028382 14 1 0.000077783 -0.000001285 -0.000003441 15 1 -0.000009766 -0.000020478 -0.000009415 16 1 -0.000011581 -0.000040720 -0.000006263 17 6 -0.000124078 -0.000047019 0.000016589 18 6 0.000040505 0.000032974 -0.000066837 19 6 0.000104987 -0.000094071 0.000054040 20 6 -0.000124163 0.000076681 0.000012663 21 6 0.000065084 -0.000006594 0.000032556 22 6 0.000022335 0.000019938 0.000089439 23 1 -0.000005181 0.000007813 -0.000044042 24 1 0.000001780 0.000009133 -0.000008994 25 8 0.000010957 0.000094714 -0.000040967 26 6 -0.000012630 -0.000171435 0.000042564 27 1 -0.000005324 0.000012783 -0.000005287 28 1 0.000035768 0.000031263 0.000008978 29 1 0.000001281 0.000036819 -0.000031330 30 1 -0.000031099 0.000016325 -0.000016960 31 1 -0.000031735 0.000007634 -0.000006030 32 1 0.000004627 -0.000055576 -0.000044342 33 8 -0.000002834 0.000020795 0.000073667 34 1 -0.000016063 -0.000012560 0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171435 RMS 0.000051577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131888 RMS 0.000033280 Search for a local minimum. Step number 15 out of a maximum of 177 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 8 9 10 11 12 13 14 15 DE= -3.72D-06 DEPred=-4.19D-06 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 7.0409D-01 5.9616D-02 Trust test= 8.88D-01 RLast= 1.99D-02 DXMaxT set to 4.19D-01 ITU= 1 1 1 0 1 -1 0 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00146 0.00360 0.00370 0.00508 0.01232 Eigenvalues --- 0.01362 0.01452 0.01474 0.01537 0.01680 Eigenvalues --- 0.01854 0.01904 0.01962 0.02000 0.02062 Eigenvalues --- 0.02098 0.02139 0.02166 0.02174 0.02185 Eigenvalues --- 0.02194 0.02200 0.02219 0.02259 0.02311 Eigenvalues --- 0.02385 0.05912 0.06346 0.08225 0.09838 Eigenvalues --- 0.10293 0.10492 0.15311 0.15825 0.15983 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16031 0.16041 0.16063 0.16684 0.16937 Eigenvalues --- 0.18499 0.19657 0.21618 0.21994 0.22046 Eigenvalues --- 0.22840 0.22996 0.23042 0.23996 0.24479 Eigenvalues --- 0.24841 0.24975 0.25171 0.26550 0.27718 Eigenvalues --- 0.30108 0.31007 0.31909 0.32935 0.33369 Eigenvalues --- 0.33693 0.34816 0.34844 0.34867 0.35067 Eigenvalues --- 0.35082 0.35188 0.35322 0.35348 0.35414 Eigenvalues --- 0.35473 0.35597 0.35707 0.35785 0.38452 Eigenvalues --- 0.39895 0.40984 0.41603 0.42346 0.44333 Eigenvalues --- 0.44819 0.45039 0.46208 0.46711 0.46875 Eigenvalues --- 0.47226 0.48559 0.49717 0.50761 0.53602 Eigenvalues --- 0.66567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.76060173D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.75524 -1.80218 -0.39190 0.25319 0.32243 RFO-DIIS coefs: -0.02196 -0.10003 -0.01479 Iteration 1 RMS(Cart)= 0.01120650 RMS(Int)= 0.00001769 Iteration 2 RMS(Cart)= 0.00003856 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82260 0.00001 -0.00014 0.00002 -0.00011 2.82249 R2 2.86494 0.00004 0.00071 -0.00043 0.00029 2.86522 R3 2.06676 -0.00001 -0.00026 0.00018 -0.00008 2.06669 R4 2.76739 -0.00004 -0.00017 0.00014 -0.00003 2.76735 R5 2.58760 -0.00005 0.00022 -0.00033 -0.00011 2.58748 R6 2.05130 0.00001 -0.00003 0.00007 0.00004 2.05134 R7 2.74747 0.00004 -0.00012 0.00019 0.00008 2.74755 R8 2.74607 0.00004 0.00078 -0.00052 0.00026 2.74633 R9 2.56422 -0.00002 -0.00036 0.00023 -0.00013 2.56409 R10 2.05010 0.00001 0.00005 -0.00002 0.00003 2.05014 R11 2.69854 0.00003 -0.00044 0.00034 -0.00009 2.69844 R12 2.04289 -0.00001 -0.00005 -0.00003 -0.00007 2.04282 R13 2.69467 -0.00002 0.00046 -0.00052 -0.00006 2.69461 R14 2.58774 0.00002 0.00159 -0.00137 0.00023 2.58796 R15 2.56823 -0.00001 0.00024 -0.00020 0.00005 2.56828 R16 2.04303 0.00004 0.00017 0.00003 0.00019 2.04323 R17 2.04587 0.00002 -0.00010 0.00015 0.00005 2.04592 R18 2.41127 -0.00007 -0.00056 0.00007 -0.00049 2.41078 R19 2.41113 -0.00003 -0.00008 0.00012 0.00005 2.41118 R20 2.64920 -0.00004 0.00005 -0.00026 -0.00021 2.64899 R21 2.62875 0.00000 -0.00013 0.00019 0.00006 2.62881 R22 2.61493 -0.00003 -0.00024 0.00015 -0.00009 2.61484 R23 2.04795 -0.00001 -0.00015 0.00012 -0.00003 2.04792 R24 2.64612 0.00006 0.00018 -0.00002 0.00016 2.64628 R25 2.04743 0.00002 0.00022 -0.00013 0.00009 2.04752 R26 2.63299 0.00003 0.00055 -0.00037 0.00018 2.63317 R27 2.58030 -0.00001 0.00003 -0.00017 -0.00014 2.58016 R28 2.63816 -0.00002 -0.00004 -0.00003 -0.00007 2.63808 R29 2.04236 0.00001 -0.00019 0.00020 0.00001 2.04237 R30 2.05016 0.00000 0.00009 -0.00007 0.00003 2.05018 R31 2.69785 -0.00009 -0.00126 0.00072 -0.00054 2.69731 R32 2.05475 0.00001 -0.00007 0.00014 0.00006 2.05481 R33 2.06516 0.00004 0.00028 -0.00012 0.00016 2.06533 R34 2.06519 0.00002 0.00021 -0.00007 0.00013 2.06532 R35 1.82797 0.00000 -0.00015 0.00011 -0.00005 1.82792 A1 1.96597 -0.00008 -0.00100 -0.00006 -0.00106 1.96492 A2 1.91714 0.00005 0.00169 -0.00084 0.00086 1.91800 A3 1.89238 -0.00004 -0.00139 0.00082 -0.00057 1.89182 A4 1.87764 -0.00001 0.00048 -0.00027 0.00022 1.87785 A5 1.93103 0.00009 0.00072 -0.00014 0.00057 1.93160 A6 1.87779 -0.00001 -0.00045 0.00049 0.00004 1.87783 A7 2.19552 0.00007 0.00209 -0.00111 0.00097 2.19649 A8 2.03042 -0.00005 -0.00076 0.00027 -0.00049 2.02993 A9 2.05725 -0.00002 -0.00132 0.00084 -0.00048 2.05676 A10 2.10246 -0.00002 -0.00164 0.00110 -0.00053 2.10193 A11 2.17409 0.00001 0.00171 -0.00131 0.00040 2.17450 A12 2.00663 0.00001 -0.00008 0.00021 0.00013 2.00676 A13 2.14183 -0.00002 0.00014 -0.00024 -0.00010 2.14172 A14 2.05686 -0.00000 -0.00014 0.00007 -0.00007 2.05679 A15 2.08450 0.00002 0.00000 0.00017 0.00017 2.08467 A16 2.10684 -0.00001 0.00015 -0.00022 -0.00007 2.10677 A17 2.10507 0.00008 0.00113 -0.00012 0.00101 2.10608 A18 2.07128 -0.00007 -0.00128 0.00034 -0.00094 2.07034 A19 2.06293 0.00004 0.00015 0.00019 0.00033 2.06327 A20 2.11112 -0.00005 -0.00271 0.00187 -0.00083 2.11029 A21 2.10913 0.00001 0.00256 -0.00206 0.00050 2.10963 A22 2.11528 -0.00002 -0.00022 0.00001 -0.00021 2.11507 A23 2.06662 -0.00001 -0.00035 0.00028 -0.00007 2.06655 A24 2.10127 0.00003 0.00057 -0.00029 0.00028 2.10155 A25 2.13284 -0.00001 -0.00016 0.00007 -0.00009 2.13276 A26 2.08053 -0.00001 0.00013 -0.00024 -0.00011 2.08042 A27 2.06975 0.00002 0.00004 0.00016 0.00020 2.06995 A28 2.09904 -0.00013 0.00124 -0.00148 -0.00025 2.09879 A29 2.09680 0.00008 -0.00127 0.00124 -0.00003 2.09677 A30 2.08735 0.00006 0.00004 0.00024 0.00028 2.08763 A31 2.11804 0.00010 0.00162 -0.00088 0.00074 2.11878 A32 2.10869 -0.00011 -0.00129 0.00062 -0.00068 2.10801 A33 2.05646 0.00000 -0.00033 0.00026 -0.00007 2.05638 A34 2.11499 0.00000 0.00036 -0.00032 0.00003 2.11502 A35 2.08928 0.00003 0.00071 -0.00034 0.00037 2.08965 A36 2.07889 -0.00003 -0.00105 0.00065 -0.00040 2.07849 A37 2.09875 0.00002 0.00024 -0.00002 0.00021 2.09896 A38 2.10994 0.00002 0.00050 -0.00027 0.00023 2.11017 A39 2.07450 -0.00004 -0.00073 0.00029 -0.00044 2.07405 A40 2.08497 -0.00005 -0.00073 0.00037 -0.00036 2.08462 A41 2.02268 0.00005 -0.00027 0.00049 0.00022 2.02291 A42 2.17552 -0.00001 0.00100 -0.00086 0.00013 2.17566 A43 2.08451 0.00001 0.00042 -0.00030 0.00012 2.08463 A44 2.11556 -0.00001 -0.00007 0.00001 -0.00006 2.11550 A45 2.08310 -0.00000 -0.00035 0.00029 -0.00006 2.08304 A46 2.12666 0.00001 0.00005 0.00001 0.00006 2.12672 A47 2.08563 0.00002 0.00034 -0.00006 0.00028 2.08591 A48 2.07090 -0.00003 -0.00039 0.00005 -0.00034 2.07056 A49 2.06395 -0.00002 0.00056 -0.00039 0.00017 2.06412 A50 1.84732 0.00000 -0.00165 0.00181 0.00016 1.84748 A51 1.94015 0.00000 0.00110 -0.00084 0.00027 1.94042 A52 1.94017 0.00005 0.00090 -0.00056 0.00034 1.94051 A53 1.91099 -0.00000 -0.00018 -0.00001 -0.00019 1.91080 A54 1.91077 -0.00003 -0.00014 -0.00003 -0.00017 1.91060 A55 1.91322 -0.00003 -0.00011 -0.00030 -0.00041 1.91281 A56 1.87625 0.00002 -0.00059 0.00072 0.00013 1.87638 D1 -2.51999 0.00006 0.00177 0.00202 0.00380 -2.51619 D2 0.62195 0.00007 0.00212 0.00185 0.00398 0.62593 D3 -0.42736 0.00003 0.00290 0.00107 0.00397 -0.42339 D4 2.71458 0.00004 0.00325 0.00090 0.00415 2.71873 D5 1.62015 0.00002 0.00252 0.00165 0.00417 1.62432 D6 -1.52110 0.00003 0.00287 0.00148 0.00435 -1.51675 D7 -1.14340 -0.00001 -0.00683 -0.00386 -0.01069 -1.15409 D8 1.99655 -0.00003 -0.01151 -0.00200 -0.01351 1.98304 D9 3.02448 -0.00002 -0.00865 -0.00260 -0.01125 3.01323 D10 -0.11875 -0.00003 -0.01334 -0.00073 -0.01407 -0.13282 D11 0.97784 -0.00005 -0.00880 -0.00294 -0.01174 0.96610 D12 -2.16539 -0.00006 -0.01348 -0.00108 -0.01456 -2.17996 D13 3.09366 -0.00004 -0.00050 -0.00169 -0.00219 3.09147 D14 0.92958 0.00002 0.00123 -0.00208 -0.00086 0.92872 D15 -1.11697 -0.00001 0.00051 -0.00197 -0.00146 -1.11843 D16 3.12369 0.00003 0.00118 -0.00016 0.00101 3.12470 D17 -0.01985 0.00004 0.00138 0.00023 0.00161 -0.01824 D18 -0.01825 0.00002 0.00082 0.00001 0.00083 -0.01742 D19 3.12140 0.00003 0.00103 0.00040 0.00143 3.12282 D20 -3.13830 0.00002 0.00258 -0.00063 0.00195 -3.13635 D21 0.00099 0.00002 0.00229 -0.00028 0.00201 0.00300 D22 0.00506 0.00000 0.00239 -0.00098 0.00141 0.00647 D23 -3.13884 0.00001 0.00210 -0.00063 0.00147 -3.13737 D24 3.13683 -0.00002 -0.00246 0.00096 -0.00151 3.13533 D25 -0.01679 -0.00001 -0.00136 0.00022 -0.00114 -0.01793 D26 -0.00661 -0.00000 -0.00227 0.00133 -0.00094 -0.00755 D27 3.12296 0.00001 -0.00117 0.00059 -0.00058 3.12238 D28 -0.00046 0.00000 -0.00064 -0.00017 -0.00081 -0.00127 D29 3.14065 0.00000 -0.00105 0.00062 -0.00043 3.14022 D30 -3.13971 -0.00000 -0.00035 -0.00052 -0.00087 -3.14058 D31 0.00140 -0.00000 -0.00076 0.00027 -0.00049 0.00091 D32 -0.00296 -0.00001 -0.00135 0.00104 -0.00031 -0.00327 D33 -3.13974 -0.00001 -0.00197 0.00137 -0.00060 -3.14034 D34 3.13911 -0.00001 -0.00095 0.00026 -0.00069 3.13842 D35 0.00233 -0.00001 -0.00157 0.00059 -0.00098 0.00135 D36 0.00142 0.00001 0.00145 -0.00069 0.00076 0.00218 D37 -3.13393 0.00001 0.00063 -0.00023 0.00040 -3.13353 D38 3.13820 0.00001 0.00206 -0.00101 0.00105 3.13925 D39 0.00286 0.00001 0.00124 -0.00055 0.00069 0.00355 D40 3.13817 0.00001 -0.00002 -0.00051 -0.00053 3.13764 D41 -0.00412 0.00001 0.00013 -0.00084 -0.00071 -0.00483 D42 0.00151 0.00000 -0.00065 -0.00017 -0.00082 0.00069 D43 -3.14077 0.00000 -0.00050 -0.00050 -0.00101 3.14141 D44 0.00356 -0.00000 0.00042 -0.00053 -0.00010 0.00346 D45 -3.12607 -0.00001 -0.00067 0.00021 -0.00046 -3.12653 D46 3.13878 0.00000 0.00126 -0.00099 0.00027 3.13905 D47 0.00915 -0.00001 0.00016 -0.00026 -0.00009 0.00905 D48 3.13480 -0.00002 -0.00479 0.00189 -0.00291 3.13189 D49 -0.01424 -0.00002 -0.00243 -0.00006 -0.00249 -0.01673 D50 -0.00520 -0.00000 -0.00024 0.00007 -0.00017 -0.00537 D51 3.12894 -0.00000 0.00212 -0.00187 0.00025 3.12919 D52 -3.13094 0.00002 0.00540 -0.00218 0.00321 -3.12773 D53 0.00864 0.00003 0.00436 -0.00104 0.00332 0.01195 D54 0.00906 0.00001 0.00087 -0.00038 0.00049 0.00956 D55 -3.13454 0.00001 -0.00017 0.00076 0.00060 -3.13395 D56 -0.00115 -0.00000 -0.00059 0.00013 -0.00046 -0.00161 D57 3.13980 -0.00000 0.00096 -0.00113 -0.00018 3.13962 D58 -3.13534 -0.00001 -0.00295 0.00207 -0.00088 -3.13622 D59 0.00560 -0.00001 -0.00140 0.00080 -0.00060 0.00501 D60 0.00386 0.00001 0.00081 -0.00003 0.00078 0.00464 D61 -3.14102 -0.00001 0.00174 -0.00152 0.00022 -3.14080 D62 -3.13709 0.00001 -0.00071 0.00121 0.00050 -3.13659 D63 0.00121 -0.00001 0.00022 -0.00028 -0.00006 0.00115 D64 -0.00013 -0.00000 -0.00020 -0.00027 -0.00046 -0.00059 D65 3.13536 -0.00001 -0.00001 -0.00078 -0.00078 3.13457 D66 -3.13813 0.00001 -0.00121 0.00136 0.00015 -3.13798 D67 -0.00264 0.00001 -0.00101 0.00084 -0.00017 -0.00281 D68 3.13801 0.00004 0.00039 0.00172 0.00211 3.14012 D69 -0.00707 0.00002 0.00136 0.00015 0.00152 -0.00555 D70 -0.00650 -0.00000 -0.00066 0.00048 -0.00018 -0.00667 D71 3.13710 -0.00001 0.00037 -0.00065 -0.00028 3.13681 D72 3.14109 0.00001 -0.00085 0.00099 0.00014 3.14122 D73 0.00149 -0.00000 0.00018 -0.00015 0.00003 0.00152 D74 -3.13878 0.00002 0.00228 -0.00077 0.00151 -3.13727 D75 -1.06528 0.00002 0.00167 -0.00015 0.00152 -1.06376 D76 1.07117 0.00002 0.00294 -0.00152 0.00143 1.07259 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.039281 0.001800 NO RMS Displacement 0.011207 0.001200 NO Predicted change in Energy=-1.848085D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001355 -0.013761 -0.017250 2 6 0 0.040977 -0.110673 1.472599 3 6 0 1.166789 -0.042696 2.248963 4 6 0 1.069206 -0.130435 3.696970 5 6 0 2.153085 -0.062532 4.510398 6 6 0 3.463583 0.099924 3.967023 7 6 0 3.600256 0.184316 2.550175 8 6 0 2.516293 0.115288 1.733266 9 1 0 2.669695 0.169710 0.662918 10 1 0 4.591938 0.299722 2.135081 11 7 0 4.560549 0.167490 4.784095 12 8 0 5.726070 0.308446 4.284912 13 8 0 4.421994 0.090664 6.050163 14 1 0 2.042211 -0.130241 5.583577 15 1 0 0.082911 -0.253108 4.131881 16 1 0 -0.912512 -0.247617 1.973065 17 6 0 -1.233209 0.714322 -0.518572 18 6 0 -2.517482 0.178459 -0.349784 19 6 0 -3.639576 0.852119 -0.798950 20 6 0 -3.510335 2.093409 -1.434152 21 6 0 -2.242056 2.641499 -1.614898 22 6 0 -1.121873 1.944191 -1.159039 23 1 0 -0.140390 2.380931 -1.310618 24 1 0 -2.108737 3.594429 -2.107064 25 8 0 -4.674590 2.679663 -1.840384 26 6 0 -4.601498 3.947422 -2.492142 27 1 0 -5.628113 4.223736 -2.720314 28 1 0 -4.157529 4.702436 -1.838439 29 1 0 -4.027101 3.882114 -3.419656 30 1 0 -4.630027 0.432877 -0.667730 31 1 0 -2.639098 -0.783259 0.134718 32 1 0 0.874976 0.530911 -0.379787 33 8 0 0.059416 -1.368358 -0.570332 34 1 0 -0.014870 -1.293693 -1.531874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493598 0.000000 3 C 2.549729 1.369238 0.000000 4 C 3.867188 2.450606 1.453941 0.000000 5 C 5.014339 3.700208 2.467238 1.356860 0.000000 6 C 5.281397 4.240370 2.871818 2.420544 1.427954 7 C 4.427472 3.730504 2.462525 2.796501 2.449023 8 C 3.069122 2.499239 1.453294 2.451647 2.806422 9 H 2.762389 2.764843 2.195309 3.443417 3.888950 10 H 5.082238 4.617202 3.444106 3.877392 3.423648 11 N 6.625461 5.609805 4.241307 3.668797 2.433866 12 O 7.170482 6.356496 5.005541 4.714305 3.599262 13 O 7.509355 6.339395 5.006323 4.102144 2.746323 14 H 5.963136 4.572249 3.448722 2.122740 1.081014 15 H 4.156883 2.663424 2.182761 1.084885 2.113105 16 H 2.201420 1.085523 2.107511 2.629219 3.983743 17 C 1.516210 2.503784 3.740630 4.877041 6.112368 18 C 2.545275 3.154424 4.514005 5.416268 6.744898 19 C 3.820661 4.430956 5.761215 6.584173 7.910795 20 C 4.331364 5.091070 6.324853 7.228146 8.488821 21 C 3.824085 4.724334 5.809866 6.845730 8.009264 22 C 2.528402 3.535563 4.560720 5.717143 6.847979 23 H 2.725193 3.739958 4.500366 5.731145 6.716753 24 H 4.671981 5.582386 6.552305 7.593467 8.679130 25 O 5.693635 6.403000 7.632542 8.458732 9.719528 26 C 6.555714 7.330750 8.465947 9.332252 10.523293 27 H 7.544756 8.276847 9.437523 10.246679 11.454359 28 H 6.544695 7.194196 8.220188 9.017548 10.140834 29 H 6.554451 7.511709 8.632141 9.629084 10.800032 30 H 4.695446 5.166694 6.506638 7.200638 8.548044 31 H 2.751892 3.070032 4.416247 5.183371 6.529245 32 H 1.093644 2.130380 2.706382 4.134616 5.089169 33 O 1.464420 2.399100 3.306369 4.556533 5.648225 34 H 1.983052 3.229476 4.154038 5.465272 6.536424 6 7 8 9 10 6 C 0.000000 7 C 1.425924 0.000000 8 C 2.426368 1.359074 0.000000 9 H 3.398859 2.104257 1.082654 0.000000 10 H 2.160814 1.081228 2.122210 2.424704 0.000000 11 N 1.369491 2.431634 3.672773 4.534252 2.652498 12 O 2.294206 2.746598 4.104981 4.741257 2.430659 13 O 2.293057 3.596378 4.718887 5.665617 3.924341 14 H 2.164838 3.424614 3.887150 4.969567 4.310232 15 H 3.403050 3.881347 3.436629 4.347865 4.962273 16 H 4.821500 4.569979 3.456285 3.837037 5.533968 17 C 6.523642 5.749827 4.414565 4.114023 6.414524 18 C 7.376593 6.770267 5.448117 5.285115 7.532139 19 C 8.586918 8.004859 6.696996 6.512268 8.756226 20 C 9.043352 8.371380 7.089834 6.803755 9.033469 21 C 8.376859 7.584075 6.343015 5.951763 8.139394 22 C 7.120691 6.257311 4.994654 4.565555 6.797290 23 H 6.785655 5.807175 4.632098 4.084228 6.212826 24 H 8.953035 8.118580 6.945751 6.498838 8.587778 25 O 10.325255 9.694166 8.429460 8.155054 10.360357 26 C 11.025860 10.337055 9.121529 8.780419 10.919532 27 H 12.016041 11.369159 10.151112 9.835395 11.975901 28 H 10.628634 9.992827 8.850928 8.568161 10.570049 29 H 11.179371 10.367698 9.140984 8.677351 10.861697 30 H 9.332648 8.840490 7.545564 7.424676 9.639405 31 H 7.260116 6.760191 5.471818 5.419449 7.580381 32 H 5.077538 4.016461 2.707703 2.106825 4.493753 33 O 5.859334 4.968492 3.680219 3.271103 5.535838 34 H 6.654297 5.649493 4.364991 3.763714 6.099853 11 12 13 14 15 11 N 0.000000 12 O 1.275731 0.000000 13 O 1.275942 2.205482 0.000000 14 H 2.658918 3.930623 2.435132 0.000000 15 H 4.544395 5.673094 4.756640 2.441592 0.000000 16 H 6.166734 7.051568 6.722657 4.666901 2.377265 17 C 7.873052 8.465800 8.690141 6.976954 4.928977 18 C 8.743875 9.457983 9.440516 7.489383 5.199386 19 C 9.943900 10.670358 10.605615 8.601417 6.276267 20 C 10.368941 11.009313 11.088183 9.220841 7.028392 21 C 9.661432 10.185378 10.472320 8.823578 6.841761 22 C 8.412338 8.899808 9.281305 7.731596 5.854355 23 H 8.008975 8.367825 8.957777 7.655042 6.050523 24 H 10.183877 10.631991 11.021214 9.499973 7.650575 25 O 11.639696 12.301043 12.317122 10.398374 8.179420 26 C 12.295309 12.877472 13.010341 11.224235 9.135964 27 H 13.288270 13.903962 13.964534 12.113860 9.980507 28 H 11.850257 12.429325 12.534222 10.811007 8.842143 29 H 12.443781 12.932742 13.245368 11.575567 9.540334 30 H 10.689224 11.480108 11.277689 9.160497 6.761555 31 H 8.622966 9.401700 9.252851 7.213262 4.864947 32 H 6.354620 6.733648 7.356589 6.112386 4.647279 33 O 7.161628 7.648270 8.061748 6.582933 4.832716 34 H 7.934795 8.328279 8.893227 7.497656 5.759383 16 17 18 19 20 16 H 0.000000 17 C 2.690061 0.000000 18 C 2.855362 1.401783 0.000000 19 C 4.041084 2.426561 1.383713 0.000000 20 C 4.882439 2.815221 2.414259 1.400352 0.000000 21 C 4.794596 2.435921 2.782614 2.412615 1.393414 22 C 3.828567 1.391104 2.391741 2.767871 2.408880 23 H 4.276448 2.144569 3.380037 3.852710 3.384444 24 H 5.730595 3.403655 3.863153 3.402189 2.161099 25 O 6.104473 4.177661 3.623676 2.344303 1.365360 26 C 7.151577 5.068854 4.810188 3.656925 2.397362 27 H 8.016090 6.039771 5.626696 4.360473 3.267643 28 H 7.039938 5.118472 5.037085 4.021661 2.718333 29 H 7.472401 5.124161 5.041837 4.024816 2.721900 30 H 4.610508 3.411719 2.151433 1.083502 2.144407 31 H 2.578280 2.155472 1.083714 2.132406 3.390521 32 H 3.055672 2.120695 3.410850 4.545333 4.773263 33 O 2.944413 2.451758 3.013584 4.320339 5.047092 34 H 3.766249 2.557979 3.134906 4.275533 4.868294 21 22 23 24 25 21 C 0.000000 22 C 1.396014 0.000000 23 H 2.139506 1.084909 0.000000 24 H 1.080776 2.143813 2.445668 0.000000 25 O 2.443261 3.691470 4.574808 2.737064 0.000000 26 C 2.835835 4.230590 4.873539 2.546910 1.427356 27 H 3.897538 5.285840 5.958043 3.627411 2.016840 28 H 2.822494 4.157489 4.669625 2.344652 2.087814 29 H 2.825360 4.160082 4.669916 2.342174 2.087877 30 H 3.387852 3.851311 4.936098 4.292318 2.534788 31 H 3.866235 3.378574 4.283064 4.946819 4.476169 32 H 3.961814 2.567489 2.306510 4.612068 6.127656 33 O 4.739921 3.565810 3.826894 5.629537 6.356911 34 H 4.522498 3.442144 3.683418 5.348725 6.131536 26 27 28 29 30 26 C 0.000000 27 H 1.087359 0.000000 28 H 1.092924 1.780302 0.000000 29 H 1.092922 1.780175 1.786109 0.000000 30 H 3.959965 4.424917 4.452297 4.453521 0.000000 31 H 5.755933 6.492721 6.024271 6.027092 2.467126 32 H 6.791640 7.836147 6.697418 6.670961 5.513400 33 O 7.326322 8.260867 7.499685 7.237799 5.024421 34 H 7.030545 7.960082 7.294462 6.815475 5.002745 31 32 33 34 31 H 0.000000 32 H 3.786882 0.000000 33 O 2.849809 2.075734 0.000000 34 H 3.150340 2.334162 0.967293 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739113 1.145885 -0.446701 2 6 0 -0.226931 0.676821 0.591361 3 6 0 -1.541621 0.359114 0.378137 4 6 0 -2.373838 -0.107330 1.475310 5 6 0 -3.679426 -0.440290 1.315159 6 6 0 -4.305058 -0.343149 0.035236 7 6 0 -3.522329 0.115970 -1.064675 8 6 0 -2.214795 0.451277 -0.906545 9 1 0 -1.663612 0.808412 -1.767238 10 1 0 -3.995032 0.197921 -2.033639 11 7 0 -5.622883 -0.676734 -0.130792 12 8 0 -6.170335 -0.581086 -1.279112 13 8 0 -6.310163 -1.086225 0.863185 14 1 0 -4.267557 -0.784781 2.154216 15 1 0 -1.918970 -0.189825 2.456771 16 1 0 0.159733 0.583975 1.601426 17 6 0 2.142256 0.619500 -0.216476 18 6 0 2.894641 1.009859 0.900006 19 6 0 4.170492 0.517883 1.111731 20 6 0 4.736554 -0.388471 0.206699 21 6 0 4.006338 -0.786185 -0.911429 22 6 0 2.722598 -0.274889 -1.110032 23 1 0 2.167464 -0.589924 -1.987304 24 1 0 4.417795 -1.479158 -1.631545 25 8 0 5.998731 -0.817043 0.502411 26 6 0 6.623406 -1.743537 -0.385698 27 1 0 7.603395 -1.947505 0.038999 28 1 0 6.053498 -2.673844 -0.450615 29 1 0 6.741118 -1.315339 -1.384331 30 1 0 4.748777 0.824074 1.975333 31 1 0 2.477049 1.714240 1.609865 32 1 0 0.416890 0.806755 -1.435245 33 8 0 0.731508 2.610250 -0.456935 34 1 0 1.393312 2.900210 -1.100049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0279903 0.1039593 0.1026812 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1383.0326170199 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.04D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 6.66D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237266/Gau-2859778.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999980 0.006391 -0.000135 0.000156 Ang= 0.73 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 21659907. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2344. Iteration 1 A*A^-1 deviation from orthogonality is 1.49D-15 for 2320 523. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2177. Iteration 1 A^-1*A deviation from orthogonality is 3.36D-15 for 1990 755. Error on total polarization charges = 0.02465 SCF Done: E(RB3LYP) = -935.977726444 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043147 -0.000199469 -0.000109852 2 6 0.000059710 0.000065291 0.000055079 3 6 0.000004495 0.000012225 -0.000029511 4 6 -0.000010468 0.000032294 0.000055977 5 6 -0.000057439 -0.000030539 -0.000029822 6 6 0.000077376 0.000018453 0.000028941 7 6 0.000017591 0.000005214 0.000011447 8 6 -0.000010463 -0.000009304 0.000030765 9 1 -0.000008404 0.000011067 -0.000004035 10 1 -0.000023129 -0.000016070 -0.000000591 11 7 -0.000171565 0.000007219 0.000064536 12 8 0.000134364 0.000020361 -0.000054326 13 8 0.000048482 -0.000022129 -0.000065888 14 1 -0.000014854 -0.000007839 0.000015329 15 1 -0.000001993 0.000009887 -0.000009436 16 1 -0.000041571 -0.000066815 -0.000041343 17 6 0.000010066 0.000075068 0.000000406 18 6 0.000029080 -0.000047788 0.000026055 19 6 -0.000048337 0.000095236 -0.000016751 20 6 0.000032850 -0.000070294 0.000014654 21 6 -0.000004083 -0.000002370 0.000002570 22 6 -0.000012901 0.000050724 0.000035879 23 1 -0.000002417 -0.000013462 -0.000009164 24 1 0.000003695 0.000010379 -0.000009035 25 8 -0.000023811 -0.000007754 0.000007018 26 6 0.000023307 0.000039003 -0.000013349 27 1 0.000006814 -0.000001694 0.000000668 28 1 -0.000001820 -0.000007436 0.000002155 29 1 -0.000000437 -0.000003465 -0.000001429 30 1 0.000008696 -0.000004247 0.000000063 31 1 0.000031808 -0.000011886 -0.000008195 32 1 0.000009776 -0.000022222 0.000004864 33 8 -0.000011235 0.000100764 0.000071524 34 1 -0.000010035 -0.000008401 -0.000025203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199469 RMS 0.000045249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145855 RMS 0.000030559 Search for a local minimum. Step number 16 out of a maximum of 177 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 8 9 10 11 12 13 14 15 16 DE= -1.98D-06 DEPred=-1.85D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.43D-02 DXNew= 7.0409D-01 1.0284D-01 Trust test= 1.07D+00 RLast= 3.43D-02 DXMaxT set to 4.19D-01 ITU= 1 1 1 1 0 1 -1 0 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00142 0.00236 0.00361 0.00371 0.01231 Eigenvalues --- 0.01358 0.01461 0.01467 0.01527 0.01715 Eigenvalues --- 0.01865 0.01910 0.01966 0.02001 0.02062 Eigenvalues --- 0.02094 0.02140 0.02171 0.02183 0.02187 Eigenvalues --- 0.02200 0.02213 0.02228 0.02269 0.02319 Eigenvalues --- 0.02379 0.06029 0.06327 0.08224 0.09843 Eigenvalues --- 0.10290 0.10599 0.15096 0.15889 0.15984 Eigenvalues --- 0.15999 0.16000 0.16000 0.16007 0.16019 Eigenvalues --- 0.16039 0.16049 0.16380 0.16688 0.16971 Eigenvalues --- 0.18383 0.19427 0.21674 0.22016 0.22064 Eigenvalues --- 0.22778 0.22995 0.23050 0.24193 0.24663 Eigenvalues --- 0.24894 0.25054 0.25977 0.26585 0.28146 Eigenvalues --- 0.30748 0.31024 0.32115 0.33153 0.33643 Eigenvalues --- 0.34547 0.34836 0.34854 0.34971 0.35087 Eigenvalues --- 0.35148 0.35200 0.35327 0.35371 0.35411 Eigenvalues --- 0.35502 0.35605 0.35775 0.36135 0.38494 Eigenvalues --- 0.40824 0.41207 0.41944 0.42369 0.44510 Eigenvalues --- 0.44959 0.45569 0.46476 0.46881 0.47202 Eigenvalues --- 0.47635 0.48592 0.50776 0.52005 0.53843 Eigenvalues --- 0.68864 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-5.72637158D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.86230 -0.35094 -0.27465 -0.24512 0.01873 RFO-DIIS coefs: 0.01907 -0.00188 -0.00217 -0.02533 Iteration 1 RMS(Cart)= 0.01844667 RMS(Int)= 0.00004692 Iteration 2 RMS(Cart)= 0.00011588 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82249 0.00003 -0.00072 0.00028 -0.00044 2.82205 R2 2.86522 -0.00001 0.00032 -0.00015 0.00016 2.86539 R3 2.06669 -0.00000 -0.00043 0.00006 -0.00037 2.06632 R4 2.76735 -0.00010 0.00074 -0.00060 0.00014 2.76750 R5 2.58748 0.00000 -0.00009 0.00002 -0.00007 2.58741 R6 2.05134 0.00003 0.00010 0.00006 0.00016 2.05150 R7 2.74755 0.00004 0.00016 0.00009 0.00025 2.74780 R8 2.74633 -0.00004 0.00047 -0.00021 0.00026 2.74659 R9 2.56409 0.00002 -0.00024 0.00008 -0.00017 2.56393 R10 2.05014 -0.00000 0.00003 -0.00003 0.00001 2.05014 R11 2.69844 0.00009 -0.00019 0.00027 0.00009 2.69853 R12 2.04282 0.00002 -0.00009 0.00010 0.00001 2.04283 R13 2.69461 -0.00003 0.00014 -0.00007 0.00007 2.69468 R14 2.58796 -0.00002 0.00028 -0.00014 0.00014 2.58810 R15 2.56828 -0.00003 0.00009 -0.00011 -0.00003 2.56825 R16 2.04323 -0.00002 0.00021 -0.00015 0.00005 2.04328 R17 2.04592 0.00000 0.00002 -0.00001 0.00001 2.04593 R18 2.41078 0.00015 -0.00077 0.00065 -0.00013 2.41066 R19 2.41118 -0.00007 -0.00010 -0.00004 -0.00014 2.41105 R20 2.64899 -0.00002 0.00011 -0.00003 0.00009 2.64907 R21 2.62881 0.00000 -0.00001 0.00001 -0.00000 2.62881 R22 2.61484 0.00006 -0.00032 0.00018 -0.00014 2.61470 R23 2.04792 0.00000 -0.00002 0.00004 0.00002 2.04794 R24 2.64628 -0.00003 0.00039 -0.00017 0.00022 2.64651 R25 2.04752 -0.00001 0.00010 -0.00006 0.00004 2.04756 R26 2.63317 -0.00001 0.00010 -0.00009 0.00001 2.63318 R27 2.58016 0.00001 -0.00047 0.00016 -0.00031 2.57985 R28 2.63808 -0.00003 0.00005 -0.00004 0.00000 2.63809 R29 2.04237 0.00001 -0.00001 0.00003 0.00002 2.04239 R30 2.05018 -0.00001 0.00003 -0.00004 -0.00001 2.05017 R31 2.69731 0.00002 -0.00074 0.00036 -0.00037 2.69694 R32 2.05481 -0.00001 0.00002 -0.00002 0.00000 2.05481 R33 2.06533 -0.00001 0.00019 -0.00009 0.00009 2.06542 R34 2.06532 0.00000 0.00015 -0.00006 0.00009 2.06541 R35 1.82792 0.00003 -0.00008 0.00006 -0.00002 1.82790 A1 1.96492 -0.00005 -0.00027 -0.00010 -0.00037 1.96455 A2 1.91800 -0.00000 0.00125 -0.00057 0.00068 1.91867 A3 1.89182 0.00001 -0.00113 0.00040 -0.00073 1.89109 A4 1.87785 -0.00001 0.00035 -0.00029 0.00006 1.87791 A5 1.93160 0.00005 -0.00010 0.00028 0.00018 1.93178 A6 1.87783 -0.00000 -0.00005 0.00029 0.00024 1.87807 A7 2.19649 -0.00004 0.00215 -0.00053 0.00162 2.19812 A8 2.02993 -0.00004 -0.00087 -0.00019 -0.00106 2.02887 A9 2.05676 0.00008 -0.00127 0.00072 -0.00056 2.05620 A10 2.10193 0.00008 -0.00129 0.00056 -0.00073 2.10120 A11 2.17450 -0.00008 0.00139 -0.00052 0.00087 2.17537 A12 2.00676 -0.00000 -0.00010 -0.00004 -0.00015 2.00661 A13 2.14172 -0.00002 0.00011 -0.00007 0.00004 2.14176 A14 2.05679 -0.00000 -0.00017 0.00001 -0.00016 2.05663 A15 2.08467 0.00002 0.00007 0.00006 0.00013 2.08480 A16 2.10677 0.00000 -0.00001 0.00007 0.00006 2.10683 A17 2.10608 -0.00001 0.00098 -0.00044 0.00054 2.10662 A18 2.07034 0.00001 -0.00097 0.00037 -0.00061 2.06973 A19 2.06327 -0.00003 0.00018 -0.00019 -0.00000 2.06327 A20 2.11029 0.00012 -0.00118 0.00067 -0.00051 2.10978 A21 2.10963 -0.00009 0.00100 -0.00049 0.00051 2.11013 A22 2.11507 0.00002 -0.00012 0.00008 -0.00004 2.11504 A23 2.06655 0.00000 -0.00016 0.00009 -0.00007 2.06648 A24 2.10155 -0.00002 0.00028 -0.00017 0.00010 2.10165 A25 2.13276 0.00003 -0.00007 0.00015 0.00008 2.13283 A26 2.08042 -0.00002 0.00015 -0.00007 0.00008 2.08050 A27 2.06995 -0.00001 -0.00007 -0.00008 -0.00015 2.06980 A28 2.09879 -0.00002 0.00013 0.00010 0.00023 2.09902 A29 2.09677 0.00006 -0.00054 0.00030 -0.00024 2.09653 A30 2.08763 -0.00003 0.00041 -0.00039 0.00002 2.08764 A31 2.11878 -0.00003 0.00111 -0.00060 0.00051 2.11929 A32 2.10801 0.00001 -0.00085 0.00043 -0.00042 2.10759 A33 2.05638 0.00002 -0.00026 0.00017 -0.00010 2.05629 A34 2.11502 -0.00003 0.00014 -0.00012 0.00002 2.11504 A35 2.08965 -0.00002 0.00073 -0.00037 0.00036 2.09001 A36 2.07849 0.00005 -0.00086 0.00049 -0.00038 2.07811 A37 2.09896 -0.00001 0.00023 -0.00012 0.00011 2.09907 A38 2.11017 -0.00000 0.00031 -0.00014 0.00018 2.11034 A39 2.07405 0.00001 -0.00054 0.00026 -0.00029 2.07377 A40 2.08462 0.00003 -0.00043 0.00025 -0.00018 2.08444 A41 2.02291 0.00003 0.00016 0.00002 0.00018 2.02309 A42 2.17566 -0.00005 0.00027 -0.00027 -0.00000 2.17565 A43 2.08463 -0.00001 0.00015 -0.00009 0.00006 2.08469 A44 2.11550 0.00000 -0.00008 0.00005 -0.00003 2.11547 A45 2.08304 0.00000 -0.00007 0.00004 -0.00003 2.08301 A46 2.12672 -0.00001 0.00016 -0.00008 0.00008 2.12680 A47 2.08591 -0.00000 0.00022 -0.00010 0.00012 2.08603 A48 2.07056 0.00001 -0.00038 0.00018 -0.00020 2.07036 A49 2.06412 -0.00006 0.00005 -0.00021 -0.00017 2.06396 A50 1.84748 -0.00000 -0.00027 0.00012 -0.00015 1.84733 A51 1.94042 -0.00001 0.00048 -0.00024 0.00025 1.94067 A52 1.94051 -0.00000 0.00041 -0.00020 0.00021 1.94072 A53 1.91080 0.00000 -0.00017 0.00009 -0.00008 1.91072 A54 1.91060 0.00000 -0.00011 0.00005 -0.00007 1.91054 A55 1.91281 0.00001 -0.00035 0.00019 -0.00017 1.91264 A56 1.87638 0.00002 -0.00023 0.00021 -0.00002 1.87635 D1 -2.51619 0.00007 0.01729 0.00055 0.01784 -2.49835 D2 0.62593 0.00008 0.01726 0.00100 0.01825 0.64418 D3 -0.42339 0.00003 0.01841 -0.00028 0.01814 -0.40526 D4 2.71873 0.00003 0.01838 0.00017 0.01855 2.73727 D5 1.62432 0.00003 0.01840 -0.00002 0.01838 1.64270 D6 -1.51675 0.00003 0.01837 0.00042 0.01879 -1.49795 D7 -1.15409 -0.00003 0.00231 -0.00119 0.00113 -1.15297 D8 1.98304 -0.00003 0.00069 -0.00068 0.00000 1.98304 D9 3.01323 0.00001 0.00069 -0.00022 0.00047 3.01370 D10 -0.13282 0.00001 -0.00094 0.00029 -0.00065 -0.13347 D11 0.96610 -0.00001 0.00060 -0.00054 0.00005 0.96615 D12 -2.17996 -0.00001 -0.00103 -0.00004 -0.00107 -2.18102 D13 3.09147 -0.00001 -0.00535 0.00010 -0.00525 3.08622 D14 0.92872 0.00000 -0.00418 -0.00023 -0.00441 0.92431 D15 -1.11843 -0.00001 -0.00451 -0.00020 -0.00471 -1.12314 D16 3.12470 0.00001 0.00084 -0.00027 0.00057 3.12527 D17 -0.01824 0.00002 0.00108 -0.00031 0.00077 -0.01747 D18 -0.01742 0.00000 0.00087 -0.00072 0.00015 -0.01727 D19 3.12282 0.00001 0.00112 -0.00076 0.00035 3.12318 D20 -3.13635 -0.00001 0.00163 -0.00122 0.00040 -3.13595 D21 0.00300 0.00000 0.00156 -0.00091 0.00066 0.00365 D22 0.00647 -0.00001 0.00140 -0.00118 0.00022 0.00669 D23 -3.13737 -0.00001 0.00134 -0.00086 0.00048 -3.13690 D24 3.13533 -0.00001 -0.00124 0.00062 -0.00062 3.13471 D25 -0.01793 0.00000 -0.00080 0.00064 -0.00016 -0.01809 D26 -0.00755 0.00000 -0.00100 0.00058 -0.00043 -0.00797 D27 3.12238 0.00001 -0.00057 0.00060 0.00003 3.12241 D28 -0.00127 0.00002 -0.00064 0.00091 0.00027 -0.00101 D29 3.14022 0.00001 -0.00064 0.00053 -0.00010 3.14012 D30 -3.14058 0.00001 -0.00058 0.00059 0.00001 -3.14057 D31 0.00091 0.00000 -0.00057 0.00021 -0.00036 0.00055 D32 -0.00327 -0.00001 -0.00058 0.00001 -0.00056 -0.00383 D33 -3.14034 -0.00001 -0.00072 0.00024 -0.00049 -3.14083 D34 3.13842 -0.00000 -0.00058 0.00038 -0.00020 3.13822 D35 0.00135 0.00000 -0.00073 0.00060 -0.00013 0.00122 D36 0.00218 -0.00000 0.00097 -0.00060 0.00036 0.00254 D37 -3.13353 0.00001 0.00058 -0.00013 0.00045 -3.13308 D38 3.13925 -0.00001 0.00111 -0.00082 0.00029 3.13954 D39 0.00355 0.00000 0.00072 -0.00035 0.00037 0.00392 D40 3.13764 0.00001 0.00111 -0.00013 0.00098 3.13862 D41 -0.00483 0.00003 0.00110 -0.00006 0.00104 -0.00379 D42 0.00069 0.00001 0.00096 0.00010 0.00106 0.00175 D43 3.14141 0.00003 0.00095 0.00017 0.00112 -3.14066 D44 0.00346 0.00001 -0.00014 0.00028 0.00014 0.00360 D45 -3.12653 -0.00000 -0.00057 0.00025 -0.00032 -3.12685 D46 3.13905 -0.00000 0.00025 -0.00020 0.00005 3.13910 D47 0.00905 -0.00001 -0.00018 -0.00022 -0.00040 0.00865 D48 3.13189 0.00000 -0.00175 0.00075 -0.00100 3.13088 D49 -0.01673 -0.00001 -0.00080 0.00009 -0.00071 -0.01744 D50 -0.00537 0.00000 -0.00017 0.00026 0.00009 -0.00529 D51 3.12919 -0.00001 0.00078 -0.00041 0.00038 3.12957 D52 -3.12773 -0.00001 0.00208 -0.00108 0.00100 -3.12673 D53 0.01195 0.00001 0.00186 -0.00057 0.00129 0.01324 D54 0.00956 -0.00001 0.00051 -0.00059 -0.00008 0.00948 D55 -3.13395 0.00000 0.00029 -0.00009 0.00021 -3.13374 D56 -0.00161 0.00001 -0.00049 0.00043 -0.00005 -0.00166 D57 3.13962 -0.00001 0.00028 -0.00032 -0.00004 3.13958 D58 -3.13622 0.00002 -0.00145 0.00110 -0.00035 -3.13657 D59 0.00501 0.00000 -0.00068 0.00034 -0.00033 0.00468 D60 0.00464 -0.00001 0.00081 -0.00080 0.00001 0.00465 D61 -3.14080 -0.00001 0.00076 -0.00041 0.00035 -3.14045 D62 -3.13659 0.00000 0.00006 -0.00006 -0.00000 -3.13660 D63 0.00115 0.00000 0.00000 0.00033 0.00034 0.00149 D64 -0.00059 0.00000 -0.00048 0.00047 -0.00001 -0.00060 D65 3.13457 0.00000 -0.00052 0.00041 -0.00010 3.13447 D66 -3.13798 0.00000 -0.00042 0.00004 -0.00038 -3.13836 D67 -0.00281 -0.00000 -0.00046 -0.00002 -0.00048 -0.00329 D68 3.14012 0.00000 0.00072 -0.00006 0.00066 3.14078 D69 -0.00555 0.00000 0.00066 0.00036 0.00102 -0.00453 D70 -0.00667 0.00001 -0.00019 0.00023 0.00004 -0.00663 D71 3.13681 -0.00001 0.00003 -0.00027 -0.00025 3.13657 D72 3.14122 0.00001 -0.00015 0.00029 0.00014 3.14136 D73 0.00152 -0.00000 0.00006 -0.00021 -0.00015 0.00137 D74 -3.13727 -0.00000 0.00095 -0.00035 0.00060 -3.13667 D75 -1.06376 -0.00000 0.00085 -0.00030 0.00055 -1.06321 D76 1.07259 0.00000 0.00102 -0.00037 0.00066 1.07325 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.084670 0.001800 NO RMS Displacement 0.018458 0.001200 NO Predicted change in Energy=-2.742368D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004798 -0.034164 -0.023486 2 6 0 0.040393 -0.132561 1.465950 3 6 0 1.164944 -0.052546 2.242927 4 6 0 1.066766 -0.144484 3.690766 5 6 0 2.148665 -0.064782 4.505609 6 6 0 3.457732 0.115420 3.964264 7 6 0 3.595188 0.204062 2.547712 8 6 0 2.513213 0.123007 1.729297 9 1 0 2.667405 0.181575 0.659275 10 1 0 4.585955 0.332481 2.134187 11 7 0 4.552321 0.195432 4.783522 12 8 0 5.716784 0.353251 4.287094 13 8 0 4.412291 0.113282 6.049021 14 1 0 2.037920 -0.135924 5.578584 15 1 0 0.081520 -0.280560 4.124077 16 1 0 -0.911389 -0.281894 1.966303 17 6 0 -1.233713 0.701736 -0.520853 18 6 0 -2.521100 0.174479 -0.348359 19 6 0 -3.639997 0.856227 -0.793051 20 6 0 -3.504542 2.097429 -1.427390 21 6 0 -2.233119 2.636996 -1.611700 22 6 0 -1.116219 1.931557 -1.160312 23 1 0 -0.132363 2.361823 -1.314967 24 1 0 -2.094886 3.589506 -2.103348 25 8 0 -4.665951 2.692250 -1.828734 26 6 0 -4.585989 3.959658 -2.479940 27 1 0 -5.611490 4.243823 -2.703434 28 1 0 -4.133490 4.711064 -1.827848 29 1 0 -4.016176 3.890766 -3.410073 30 1 0 -4.632937 0.443741 -0.659087 31 1 0 -2.648095 -0.786760 0.135737 32 1 0 0.873659 0.505176 -0.388253 33 8 0 0.045971 -1.389142 -0.576841 34 1 0 -0.034873 -1.314219 -1.537826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493367 0.000000 3 C 2.550541 1.369201 0.000000 4 C 3.867310 2.450182 1.454074 0.000000 5 C 5.015082 3.699856 2.467304 1.356771 0.000000 6 C 5.283336 4.240433 2.871949 2.420551 1.427999 7 C 4.430317 3.730964 2.462687 2.796601 2.449095 8 C 3.072024 2.499902 1.453432 2.451760 2.806434 9 H 2.766473 2.765972 2.195485 3.443588 3.888968 10 H 5.085764 4.617894 3.444327 3.877516 3.423718 11 N 6.627773 5.609934 4.241514 3.668617 2.433620 12 O 7.174099 6.357380 5.006250 4.714447 3.599162 13 O 7.510510 6.338649 5.005908 4.101261 2.745510 14 H 5.963743 4.572076 3.449007 2.122986 1.081018 15 H 4.155772 2.662562 2.182779 1.084889 2.113106 16 H 2.200576 1.085606 2.107197 2.627880 3.982354 17 C 1.516297 2.503355 3.736439 4.872990 6.106829 18 C 2.545752 3.153924 4.511455 5.411936 6.739804 19 C 3.820955 4.430130 5.755909 6.577207 7.901435 20 C 4.331610 5.090269 6.316464 7.219318 8.475517 21 C 3.823994 4.723477 5.799880 6.836814 7.995068 22 C 2.528179 3.534910 4.552187 5.710371 6.837215 23 H 2.724876 3.739692 4.491190 5.725107 6.706013 24 H 4.671753 5.581495 6.540729 7.583567 8.662556 25 O 5.693733 6.401888 7.623101 8.448431 9.703820 26 C 6.555310 7.329373 8.454376 9.320688 10.504741 27 H 7.544421 8.275281 9.425780 10.234360 11.434788 28 H 6.543623 7.192434 8.205887 9.004116 10.118639 29 H 6.554784 7.511225 8.622651 9.619847 10.784695 30 H 4.695961 5.166035 6.502569 7.194014 8.539485 31 H 2.752957 3.070083 4.417985 5.181790 6.528855 32 H 1.093448 2.130518 2.705366 4.134942 5.089242 33 O 1.464495 2.398338 3.315069 4.561104 5.657434 34 H 1.983096 3.228723 4.162388 5.469924 6.546147 6 7 8 9 10 6 C 0.000000 7 C 1.425963 0.000000 8 C 2.426366 1.359060 0.000000 9 H 3.398815 2.104158 1.082659 0.000000 10 H 2.160830 1.081256 2.122280 2.424659 0.000000 11 N 1.369566 2.432082 3.673077 4.534590 2.653090 12 O 2.294362 2.747522 4.105874 4.742284 2.431916 13 O 2.292902 3.596534 4.718751 5.665567 3.924810 14 H 2.164502 3.424450 3.887153 4.969573 4.309960 15 H 3.403108 3.881449 3.436710 4.348014 4.962400 16 H 4.820677 4.569839 3.456590 3.838084 5.534115 17 C 6.516878 5.743001 4.408805 4.108770 6.407350 18 C 7.372153 6.767355 5.446431 5.285448 7.529823 19 C 8.576631 7.995869 6.690429 6.507513 8.746960 20 C 9.026160 8.354188 7.076468 6.790994 9.014212 21 C 8.356764 7.562344 6.325351 5.933090 8.114323 22 C 7.104975 6.239475 4.979304 4.548532 6.776840 23 H 6.767968 5.785401 4.612907 4.060765 6.186875 24 H 8.928424 8.091387 6.923898 6.474990 8.555616 25 O 10.305004 9.674233 8.414332 8.140749 10.337844 26 C 11.000335 10.310841 9.101442 8.760155 10.889038 27 H 11.989691 11.342712 10.131190 9.815792 11.945253 28 H 10.596941 9.959471 8.825089 8.541324 10.530832 29 H 11.157660 10.345040 9.123708 8.659558 10.834983 30 H 9.324274 8.834198 7.541533 7.423059 9.633418 31 H 7.263104 6.765940 5.477793 5.428288 7.588016 32 H 5.076785 4.014633 2.705219 2.102274 4.491511 33 O 5.875837 4.989797 3.700291 3.296522 5.561036 34 H 6.671968 5.672226 4.385482 3.790377 6.127589 11 12 13 14 15 11 N 0.000000 12 O 1.275665 0.000000 13 O 1.275870 2.205373 0.000000 14 H 2.657844 3.929539 2.433322 0.000000 15 H 4.544172 5.673137 4.755638 2.442132 0.000000 16 H 6.165767 7.051394 6.720589 4.665651 2.375260 17 C 7.865808 8.458559 8.682562 6.971972 4.926472 18 C 8.738989 9.454212 9.434094 7.483960 5.194553 19 C 9.932214 10.658809 10.592698 8.591905 6.270576 20 C 10.349206 10.987736 11.068415 9.208171 7.023778 21 C 9.638583 10.159342 10.450706 8.810848 6.838774 22 C 8.394977 8.880046 9.265259 7.722421 5.852590 23 H 7.989435 8.344458 8.940813 7.646562 6.050714 24 H 10.155495 10.598740 10.994936 9.485304 7.648201 25 O 11.616047 12.274993 12.293273 10.383102 8.173863 26 C 12.265235 12.843133 12.981018 11.206684 9.131162 27 H 13.256961 13.868447 13.933521 12.094935 9.974733 28 H 11.812893 12.385917 12.498601 10.790496 8.837874 29 H 12.418116 12.903135 13.220548 11.561239 9.537006 30 H 10.679542 11.471252 11.266058 9.151223 6.754952 31 H 8.626274 9.407688 9.253435 7.211582 4.859414 32 H 6.354191 6.733336 7.356221 6.113072 4.648224 33 O 7.179942 7.671501 8.076143 6.589968 4.829995 34 H 7.954925 8.354143 8.909280 7.505207 5.756661 16 17 18 19 20 16 H 0.000000 17 C 2.693950 0.000000 18 C 2.856065 1.401828 0.000000 19 C 4.044089 2.426553 1.383640 0.000000 20 C 4.889047 2.815392 2.414375 1.400470 0.000000 21 C 4.803019 2.435978 2.782617 2.412598 1.393420 22 C 3.836280 1.391104 2.391711 2.767791 2.408927 23 H 4.285190 2.144639 3.380070 3.852624 3.384396 24 H 5.740250 3.403692 3.863167 3.402214 2.161097 25 O 6.111021 4.177673 3.623682 2.344398 1.365196 26 C 7.159785 5.068513 4.809884 3.656745 2.396932 27 H 8.023684 6.039450 5.626406 4.360293 3.267189 28 H 7.050330 5.117778 5.036794 4.021705 2.717909 29 H 7.480388 5.124412 5.041838 4.024766 2.721921 30 H 4.611848 3.411802 2.151490 1.083523 2.144353 31 H 2.573327 2.155739 1.083723 2.132116 3.390489 32 H 3.057745 2.120669 3.411062 4.545347 4.773230 33 O 2.934300 2.452040 3.014460 4.321433 5.048342 34 H 3.756713 2.556468 3.132472 4.273458 4.867252 21 22 23 24 25 21 C 0.000000 22 C 1.396016 0.000000 23 H 2.139380 1.084906 0.000000 24 H 1.080787 2.143805 2.445455 0.000000 25 O 2.443118 3.691346 4.574556 2.736942 0.000000 26 C 2.835361 4.230120 4.872887 2.546454 1.427160 27 H 3.897071 5.285381 5.957398 3.626945 2.016562 28 H 2.821327 4.156343 4.668083 2.343010 2.087852 29 H 2.825841 4.160489 4.670239 2.342998 2.087889 30 H 3.387767 3.851250 4.936030 4.292253 2.534751 31 H 3.866244 3.378703 4.283343 4.946842 4.475980 32 H 3.961508 2.567149 2.306083 4.611606 6.127443 33 O 4.740778 3.566254 3.827058 5.630314 6.358239 34 H 4.522150 3.441930 3.684081 5.348830 6.130522 26 27 28 29 30 26 C 0.000000 27 H 1.087359 0.000000 28 H 1.092974 1.780295 0.000000 29 H 1.092969 1.780173 1.786082 0.000000 30 H 3.959720 4.424652 4.452584 4.453123 0.000000 31 H 5.755491 6.492253 6.023963 6.026911 2.466875 32 H 6.790903 7.835477 6.695780 6.671139 5.513595 33 O 7.327108 8.261934 7.499695 7.239176 5.025774 34 H 7.029510 7.959216 7.292929 6.815273 5.000480 31 32 33 34 31 H 0.000000 32 H 3.787666 0.000000 33 O 2.851074 2.075831 0.000000 34 H 3.147691 2.336053 0.967285 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741135 1.150613 -0.486701 2 6 0 -0.227707 0.724494 0.566823 3 6 0 -1.539741 0.389603 0.364024 4 6 0 -2.372864 -0.029451 1.479654 5 6 0 -3.675807 -0.377644 1.331569 6 6 0 -4.297806 -0.345500 0.046553 7 6 0 -3.514393 0.066121 -1.071572 8 6 0 -2.209501 0.416825 -0.925606 9 1 0 -1.657798 0.736097 -1.800730 10 1 0 -3.984572 0.099243 -2.044685 11 7 0 -5.613017 -0.695401 -0.106748 12 8 0 -6.157733 -0.659302 -1.259702 13 8 0 -6.300466 -1.060518 0.904166 14 1 0 -4.265057 -0.685743 2.183895 15 1 0 -1.920686 -0.062236 2.465273 16 1 0 0.155067 0.681104 1.581782 17 6 0 2.140515 0.622333 -0.238083 18 6 0 2.895775 1.044176 0.864982 19 6 0 4.167462 0.549358 1.093953 20 6 0 4.726558 -0.391822 0.220506 21 6 0 3.993363 -0.821239 -0.883869 22 6 0 2.713875 -0.306566 -1.100391 23 1 0 2.156689 -0.646607 -1.966956 24 1 0 4.399374 -1.541492 -1.579924 25 8 0 5.984813 -0.820665 0.531389 26 6 0 6.602125 -1.781063 -0.324967 27 1 0 7.579881 -1.979366 0.107492 28 1 0 6.024377 -2.708188 -0.360136 29 1 0 6.724629 -1.387076 -1.337068 30 1 0 4.748136 0.879853 1.946956 31 1 0 2.483945 1.775349 1.550722 32 1 0 0.416716 0.780511 -1.463126 33 8 0 0.743636 2.613900 -0.546129 34 1 0 1.410475 2.877617 -1.195298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0138480 0.1043334 0.1029384 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1383.2231495000 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.05D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 6.69D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237266/Gau-2859778.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999820 0.018964 0.000013 0.000278 Ang= 2.17 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 21724443. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1690. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2544 903. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2009. Iteration 1 A^-1*A deviation from orthogonality is 8.56D-14 for 1452 1404. Error on total polarization charges = 0.02463 SCF Done: E(RB3LYP) = -935.977728579 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061409 -0.000311889 -0.000142891 2 6 0.000060835 0.000056809 0.000111586 3 6 0.000039757 0.000005439 -0.000030086 4 6 -0.000040150 0.000011476 0.000023764 5 6 0.000025760 -0.000009959 -0.000011023 6 6 0.000109380 0.000006770 0.000097756 7 6 0.000055950 0.000014267 0.000076503 8 6 -0.000065339 0.000002698 0.000005685 9 1 -0.000010412 0.000008481 -0.000001181 10 1 -0.000031506 -0.000002398 -0.000020639 11 7 -0.000284007 -0.000018857 -0.000034063 12 8 0.000156427 0.000009207 -0.000060757 13 8 0.000072709 -0.000018826 -0.000063345 14 1 -0.000065552 0.000008569 0.000028011 15 1 -0.000000267 0.000019953 -0.000002868 16 1 -0.000038301 -0.000046679 -0.000053146 17 6 0.000007422 0.000093264 0.000008003 18 6 0.000039226 -0.000087428 0.000044521 19 6 -0.000117237 0.000199139 -0.000092219 20 6 0.000137347 -0.000174210 0.000117509 21 6 -0.000012170 -0.000003073 -0.000009768 22 6 -0.000023624 0.000070146 -0.000012850 23 1 -0.000000256 -0.000023192 0.000018189 24 1 0.000010763 0.000001427 -0.000000266 25 8 -0.000042803 -0.000059996 0.000010034 26 6 -0.000009150 0.000173496 -0.000071139 27 1 0.000008450 0.000017081 -0.000010951 28 1 -0.000023245 -0.000043672 0.000000380 29 1 -0.000005800 -0.000023897 0.000019096 30 1 0.000029258 -0.000017974 0.000011774 31 1 0.000069390 -0.000022552 -0.000020178 32 1 0.000031671 0.000026231 0.000011580 33 8 -0.000017442 0.000167078 0.000077114 34 1 -0.000005676 -0.000026925 -0.000024132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311889 RMS 0.000073842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197937 RMS 0.000049797 Search for a local minimum. Step number 17 out of a maximum of 177 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 8 9 10 11 12 13 14 15 16 17 DE= -2.14D-06 DEPred=-2.74D-06 R= 7.79D-01 TightC=F SS= 1.41D+00 RLast= 4.60D-02 DXNew= 7.0409D-01 1.3795D-01 Trust test= 7.79D-01 RLast= 4.60D-02 DXMaxT set to 4.19D-01 ITU= 1 1 1 1 1 0 1 -1 0 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00125 0.00212 0.00364 0.00371 0.01207 Eigenvalues --- 0.01350 0.01463 0.01475 0.01521 0.01756 Eigenvalues --- 0.01880 0.01916 0.01964 0.02004 0.02061 Eigenvalues --- 0.02100 0.02141 0.02170 0.02183 0.02190 Eigenvalues --- 0.02202 0.02217 0.02249 0.02313 0.02327 Eigenvalues --- 0.02435 0.06056 0.06291 0.08237 0.09844 Eigenvalues --- 0.10290 0.10601 0.15099 0.15907 0.15987 Eigenvalues --- 0.15999 0.16000 0.16003 0.16009 0.16019 Eigenvalues --- 0.16037 0.16055 0.16529 0.16694 0.17031 Eigenvalues --- 0.18362 0.19426 0.21840 0.22007 0.22090 Eigenvalues --- 0.22716 0.22996 0.23046 0.24195 0.24660 Eigenvalues --- 0.24927 0.25056 0.26069 0.26595 0.28321 Eigenvalues --- 0.30656 0.31058 0.32242 0.33099 0.33651 Eigenvalues --- 0.34689 0.34842 0.34854 0.35079 0.35094 Eigenvalues --- 0.35178 0.35249 0.35332 0.35406 0.35422 Eigenvalues --- 0.35519 0.35613 0.35778 0.36602 0.38523 Eigenvalues --- 0.40904 0.41495 0.42273 0.42403 0.44412 Eigenvalues --- 0.45002 0.45724 0.46551 0.46886 0.47261 Eigenvalues --- 0.48521 0.48960 0.50716 0.52988 0.54448 Eigenvalues --- 0.69008 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.40804428D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.24444 1.66486 -0.28190 -0.35811 -0.31581 RFO-DIIS coefs: 0.04992 0.03452 0.01039 -0.00892 -0.03938 Iteration 1 RMS(Cart)= 0.00692620 RMS(Int)= 0.00000770 Iteration 2 RMS(Cart)= 0.00001706 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82205 0.00006 -0.00040 0.00024 -0.00015 2.82190 R2 2.86539 -0.00001 0.00023 -0.00019 0.00004 2.86542 R3 2.06632 0.00003 -0.00020 0.00006 -0.00014 2.06618 R4 2.76750 -0.00015 0.00058 -0.00051 0.00007 2.76756 R5 2.58741 -0.00002 -0.00005 0.00002 -0.00003 2.58738 R6 2.05150 0.00002 -0.00001 0.00006 0.00005 2.05155 R7 2.74780 0.00004 0.00002 0.00007 0.00010 2.74790 R8 2.74659 -0.00009 0.00037 -0.00024 0.00013 2.74672 R9 2.56393 0.00007 -0.00016 0.00007 -0.00008 2.56384 R10 2.05014 -0.00000 0.00003 -0.00003 0.00001 2.05015 R11 2.69853 0.00010 -0.00023 0.00025 0.00001 2.69854 R12 2.04283 0.00003 -0.00010 0.00007 -0.00002 2.04280 R13 2.69468 -0.00006 0.00015 -0.00014 0.00002 2.69470 R14 2.58810 -0.00014 0.00014 -0.00015 -0.00001 2.58809 R15 2.56825 -0.00003 0.00011 -0.00011 -0.00000 2.56825 R16 2.04328 -0.00002 0.00019 -0.00015 0.00004 2.04332 R17 2.04593 0.00000 0.00002 0.00000 0.00002 2.04595 R18 2.41066 0.00017 -0.00054 0.00057 0.00003 2.41068 R19 2.41105 -0.00007 -0.00022 0.00011 -0.00011 2.41094 R20 2.64907 -0.00005 0.00011 -0.00006 0.00005 2.64912 R21 2.62881 0.00000 -0.00004 0.00005 0.00001 2.62882 R22 2.61470 0.00010 -0.00029 0.00018 -0.00011 2.61459 R23 2.04794 0.00000 -0.00004 0.00005 0.00002 2.04796 R24 2.64651 -0.00010 0.00029 -0.00019 0.00009 2.64660 R25 2.04756 -0.00002 0.00010 -0.00007 0.00003 2.04759 R26 2.63318 -0.00001 0.00009 -0.00012 -0.00002 2.63316 R27 2.57985 0.00011 -0.00030 0.00018 -0.00012 2.57973 R28 2.63809 -0.00004 0.00006 -0.00004 0.00002 2.63811 R29 2.04239 0.00000 -0.00002 0.00003 0.00001 2.04240 R30 2.05017 -0.00001 0.00004 -0.00004 -0.00000 2.05017 R31 2.69694 0.00013 -0.00056 0.00043 -0.00013 2.69681 R32 2.05481 -0.00000 0.00001 -0.00000 0.00001 2.05482 R33 2.06542 -0.00004 0.00015 -0.00010 0.00005 2.06547 R34 2.06541 -0.00002 0.00011 -0.00007 0.00003 2.06545 R35 1.82790 0.00002 -0.00007 0.00006 -0.00001 1.82789 A1 1.96455 -0.00002 -0.00002 -0.00016 -0.00018 1.96437 A2 1.91867 -0.00004 0.00085 -0.00051 0.00034 1.91901 A3 1.89109 0.00003 -0.00078 0.00047 -0.00032 1.89077 A4 1.87791 -0.00001 0.00032 -0.00027 0.00005 1.87796 A5 1.93178 0.00002 -0.00021 0.00022 0.00000 1.93178 A6 1.87807 0.00001 -0.00014 0.00026 0.00013 1.87820 A7 2.19812 -0.00013 0.00121 -0.00049 0.00072 2.19883 A8 2.02887 -0.00000 -0.00023 -0.00018 -0.00041 2.02845 A9 2.05620 0.00013 -0.00098 0.00067 -0.00031 2.05590 A10 2.10120 0.00015 -0.00091 0.00056 -0.00036 2.10085 A11 2.17537 -0.00016 0.00096 -0.00054 0.00042 2.17579 A12 2.00661 0.00001 -0.00004 -0.00002 -0.00006 2.00654 A13 2.14176 -0.00003 0.00010 -0.00010 0.00000 2.14177 A14 2.05663 0.00001 -0.00010 0.00002 -0.00007 2.05655 A15 2.08480 0.00002 -0.00001 0.00008 0.00007 2.08487 A16 2.10683 -0.00002 -0.00001 0.00007 0.00005 2.10689 A17 2.10662 -0.00005 0.00068 -0.00037 0.00030 2.10692 A18 2.06973 0.00007 -0.00066 0.00031 -0.00036 2.06938 A19 2.06327 -0.00002 0.00014 -0.00015 -0.00001 2.06326 A20 2.10978 0.00020 -0.00100 0.00070 -0.00030 2.10948 A21 2.11013 -0.00018 0.00086 -0.00056 0.00031 2.11044 A22 2.11504 0.00002 -0.00007 0.00006 -0.00001 2.11502 A23 2.06648 0.00002 -0.00019 0.00013 -0.00006 2.06642 A24 2.10165 -0.00004 0.00026 -0.00019 0.00008 2.10173 A25 2.13283 0.00003 -0.00012 0.00015 0.00003 2.13286 A26 2.08050 -0.00003 0.00011 -0.00008 0.00003 2.08052 A27 2.06980 -0.00001 0.00002 -0.00007 -0.00005 2.06975 A28 2.09902 -0.00004 -0.00016 0.00012 -0.00004 2.09898 A29 2.09653 0.00010 -0.00037 0.00033 -0.00005 2.09648 A30 2.08764 -0.00006 0.00054 -0.00045 0.00008 2.08772 A31 2.11929 -0.00008 0.00086 -0.00069 0.00017 2.11946 A32 2.10759 0.00004 -0.00062 0.00052 -0.00011 2.10748 A33 2.05629 0.00004 -0.00023 0.00017 -0.00006 2.05623 A34 2.11504 -0.00003 0.00016 -0.00013 0.00003 2.11508 A35 2.09001 -0.00005 0.00056 -0.00037 0.00019 2.09020 A36 2.07811 0.00009 -0.00072 0.00049 -0.00022 2.07789 A37 2.09907 -0.00002 0.00016 -0.00012 0.00004 2.09911 A38 2.11034 -0.00002 0.00026 -0.00016 0.00010 2.11044 A39 2.07377 0.00004 -0.00042 0.00028 -0.00014 2.07363 A40 2.08444 0.00005 -0.00035 0.00028 -0.00007 2.08437 A41 2.02309 -0.00001 0.00008 0.00001 0.00008 2.02317 A42 2.17565 -0.00004 0.00027 -0.00028 -0.00001 2.17564 A43 2.08469 -0.00001 0.00014 -0.00011 0.00003 2.08472 A44 2.11547 0.00002 -0.00008 0.00005 -0.00004 2.11543 A45 2.08301 -0.00000 -0.00005 0.00006 0.00001 2.08302 A46 2.12680 -0.00002 0.00011 -0.00009 0.00003 2.12682 A47 2.08603 -0.00002 0.00017 -0.00008 0.00009 2.08611 A48 2.07036 0.00003 -0.00028 0.00017 -0.00011 2.07025 A49 2.06396 0.00003 0.00007 -0.00018 -0.00011 2.06384 A50 1.84733 0.00004 -0.00029 0.00028 -0.00002 1.84732 A51 1.94067 -0.00004 0.00038 -0.00028 0.00010 1.94076 A52 1.94072 -0.00004 0.00034 -0.00026 0.00008 1.94080 A53 1.91072 0.00000 -0.00012 0.00008 -0.00003 1.91069 A54 1.91054 0.00000 -0.00007 0.00005 -0.00003 1.91051 A55 1.91264 0.00003 -0.00024 0.00014 -0.00010 1.91254 A56 1.87635 0.00005 -0.00020 0.00022 0.00002 1.87637 D1 -2.49835 0.00004 0.00590 0.00039 0.00629 -2.49205 D2 0.64418 0.00005 0.00607 0.00072 0.00678 0.65097 D3 -0.40526 -0.00000 0.00688 -0.00041 0.00647 -0.39878 D4 2.73727 0.00000 0.00704 -0.00008 0.00696 2.74424 D5 1.64270 0.00001 0.00674 -0.00011 0.00663 1.64934 D6 -1.49795 0.00002 0.00690 0.00022 0.00712 -1.49083 D7 -1.15297 -0.00007 0.00298 -0.00107 0.00191 -1.15106 D8 1.98304 -0.00006 0.00212 -0.00059 0.00154 1.98458 D9 3.01370 -0.00000 0.00172 -0.00016 0.00156 3.01526 D10 -0.13347 0.00000 0.00086 0.00033 0.00119 -0.13228 D11 0.96615 -0.00003 0.00181 -0.00043 0.00138 0.96753 D12 -2.18102 -0.00002 0.00095 0.00005 0.00101 -2.18002 D13 3.08622 0.00001 -0.00351 0.00011 -0.00340 3.08282 D14 0.92431 -0.00000 -0.00282 -0.00015 -0.00296 0.92135 D15 -1.12314 -0.00001 -0.00301 -0.00009 -0.00310 -1.12624 D16 3.12527 -0.00000 0.00102 -0.00056 0.00046 3.12573 D17 -0.01747 -0.00000 0.00113 -0.00058 0.00055 -0.01691 D18 -0.01727 -0.00001 0.00085 -0.00089 -0.00003 -0.01730 D19 3.12318 -0.00001 0.00097 -0.00091 0.00006 3.12323 D20 -3.13595 -0.00002 0.00133 -0.00094 0.00039 -3.13556 D21 0.00365 -0.00002 0.00115 -0.00067 0.00048 0.00413 D22 0.00669 -0.00003 0.00123 -0.00092 0.00031 0.00699 D23 -3.13690 -0.00002 0.00105 -0.00065 0.00040 -3.13650 D24 3.13471 0.00002 -0.00079 0.00044 -0.00034 3.13437 D25 -0.01809 0.00001 -0.00048 0.00050 0.00002 -0.01807 D26 -0.00797 0.00002 -0.00068 0.00042 -0.00026 -0.00823 D27 3.12241 0.00001 -0.00037 0.00048 0.00011 3.12252 D28 -0.00101 0.00001 -0.00080 0.00076 -0.00005 -0.00105 D29 3.14012 0.00001 -0.00056 0.00053 -0.00004 3.14008 D30 -3.14057 -0.00000 -0.00062 0.00048 -0.00014 -3.14072 D31 0.00055 0.00000 -0.00038 0.00025 -0.00013 0.00042 D32 -0.00383 0.00002 -0.00022 -0.00005 -0.00027 -0.00410 D33 -3.14083 0.00002 -0.00054 0.00016 -0.00037 -3.14120 D34 3.13822 0.00002 -0.00045 0.00017 -0.00028 3.13794 D35 0.00122 0.00002 -0.00077 0.00039 -0.00039 0.00084 D36 0.00254 -0.00002 0.00075 -0.00044 0.00032 0.00286 D37 -3.13308 -0.00001 0.00021 -0.00009 0.00012 -3.13296 D38 3.13954 -0.00003 0.00107 -0.00065 0.00042 3.13996 D39 0.00392 -0.00001 0.00053 -0.00030 0.00023 0.00414 D40 3.13862 -0.00001 -0.00019 -0.00011 -0.00030 3.13831 D41 -0.00379 0.00003 -0.00001 -0.00009 -0.00010 -0.00389 D42 0.00175 -0.00001 -0.00052 0.00011 -0.00041 0.00133 D43 -3.14066 0.00003 -0.00033 0.00013 -0.00021 -3.14087 D44 0.00360 -0.00000 -0.00027 0.00023 -0.00005 0.00355 D45 -3.12685 0.00001 -0.00058 0.00018 -0.00041 -3.12725 D46 3.13910 -0.00001 0.00027 -0.00012 0.00015 3.13925 D47 0.00865 -0.00000 -0.00004 -0.00017 -0.00021 0.00844 D48 3.13088 0.00001 -0.00105 0.00072 -0.00033 3.13055 D49 -0.01744 -0.00001 -0.00011 -0.00000 -0.00012 -0.01756 D50 -0.00529 0.00000 -0.00022 0.00025 0.00003 -0.00526 D51 3.12957 -0.00002 0.00072 -0.00048 0.00024 3.12982 D52 -3.12673 -0.00001 0.00146 -0.00107 0.00039 -3.12634 D53 0.01324 -0.00001 0.00102 -0.00049 0.00053 0.01377 D54 0.00948 -0.00000 0.00064 -0.00061 0.00003 0.00951 D55 -3.13374 -0.00000 0.00020 -0.00003 0.00017 -3.13356 D56 -0.00166 0.00000 -0.00054 0.00046 -0.00008 -0.00174 D57 3.13958 -0.00001 0.00034 -0.00037 -0.00003 3.13955 D58 -3.13657 0.00002 -0.00147 0.00118 -0.00029 -3.13686 D59 0.00468 0.00001 -0.00060 0.00035 -0.00024 0.00443 D60 0.00465 -0.00000 0.00089 -0.00082 0.00007 0.00472 D61 -3.14045 -0.00002 0.00062 -0.00036 0.00026 -3.14018 D62 -3.13660 0.00001 0.00003 -0.00001 0.00002 -3.13658 D63 0.00149 -0.00000 -0.00024 0.00046 0.00022 0.00170 D64 -0.00060 0.00000 -0.00048 0.00046 -0.00001 -0.00061 D65 3.13447 -0.00000 -0.00045 0.00040 -0.00005 3.13442 D66 -3.13836 0.00001 -0.00019 -0.00004 -0.00023 -3.13858 D67 -0.00329 0.00001 -0.00016 -0.00011 -0.00027 -0.00355 D68 3.14078 -0.00000 0.00063 -0.00019 0.00044 3.14122 D69 -0.00453 -0.00001 0.00034 0.00030 0.00065 -0.00388 D70 -0.00663 0.00000 -0.00029 0.00026 -0.00004 -0.00667 D71 3.13657 -0.00000 0.00014 -0.00032 -0.00018 3.13639 D72 3.14136 0.00001 -0.00032 0.00032 0.00000 3.14136 D73 0.00137 0.00000 0.00011 -0.00025 -0.00014 0.00124 D74 -3.13667 -0.00001 0.00084 -0.00031 0.00053 -3.13614 D75 -1.06321 -0.00000 0.00073 -0.00020 0.00054 -1.06267 D76 1.07325 -0.00002 0.00093 -0.00039 0.00053 1.07378 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.030134 0.001800 NO RMS Displacement 0.006927 0.001200 NO Predicted change in Energy=-7.387384D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005602 -0.040995 -0.026154 2 6 0 0.040651 -0.140416 1.463100 3 6 0 1.164613 -0.056277 2.240461 4 6 0 1.065971 -0.150590 3.688167 5 6 0 2.146912 -0.066625 4.503781 6 6 0 3.455460 0.120671 3.963575 7 6 0 3.593490 0.211452 2.547205 8 6 0 2.512467 0.126193 1.727962 9 1 0 2.667128 0.187000 0.658124 10 1 0 4.583957 0.345130 2.134574 11 7 0 4.548782 0.205387 4.784043 12 8 0 5.712983 0.369198 4.288911 13 8 0 4.407793 0.121419 6.049259 14 1 0 2.036158 -0.139641 5.576616 15 1 0 0.081108 -0.292169 4.120594 16 1 0 -0.910431 -0.294770 1.963319 17 6 0 -1.233612 0.697637 -0.521767 18 6 0 -2.522120 0.173981 -0.346464 19 6 0 -3.640003 0.858506 -0.789261 20 6 0 -3.502508 2.099106 -1.424446 21 6 0 -2.229994 2.635104 -1.611531 22 6 0 -1.114100 1.926835 -1.162061 23 1 0 -0.129434 2.354381 -1.319088 24 1 0 -2.090173 3.587005 -2.103921 25 8 0 -4.663035 2.697032 -1.823506 26 6 0 -4.580693 3.963619 -2.475856 27 1 0 -5.605874 4.250999 -2.696709 28 1 0 -4.123893 4.714098 -1.825654 29 1 0 -4.013702 3.892230 -3.407547 30 1 0 -4.633842 0.448847 -0.653182 31 1 0 -2.651012 -0.786562 0.138529 32 1 0 0.873499 0.496644 -0.391659 33 8 0 0.041634 -1.395947 -0.579979 34 1 0 -0.042978 -1.320777 -1.540615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493285 0.000000 3 C 2.550918 1.369183 0.000000 4 C 3.867358 2.449961 1.454125 0.000000 5 C 5.015405 3.699665 2.467314 1.356728 0.000000 6 C 5.284224 4.240455 2.872005 2.420556 1.428006 7 C 4.431633 3.731187 2.462765 2.796644 2.449103 8 C 3.073361 2.500222 1.453500 2.451809 2.806419 9 H 2.768340 2.766509 2.195569 3.443666 3.888963 10 H 5.087425 4.618253 3.444452 3.877578 3.423722 11 N 6.628809 5.609945 4.241565 3.668465 2.433416 12 O 7.175672 6.357694 5.006480 4.714425 3.599024 13 O 7.510997 6.338245 5.005670 4.100795 2.745077 14 H 5.964021 4.571987 3.449126 2.123116 1.081005 15 H 4.155252 2.662130 2.182780 1.084892 2.113113 16 H 2.200254 1.085634 2.107011 2.627176 3.981626 17 C 1.516317 2.503153 3.734940 4.871459 6.104767 18 C 2.545913 3.152961 4.509679 5.409066 6.736663 19 C 3.821034 4.429242 5.753293 6.573570 7.896869 20 C 4.331698 5.089927 6.313418 7.216020 8.470550 21 C 3.823982 4.723631 5.796959 6.834491 7.990850 22 C 2.528123 3.535314 4.549992 5.709038 6.834461 23 H 2.724856 3.740790 4.489568 5.725074 6.704389 24 H 4.671716 5.581909 6.537645 7.581500 8.658154 25 O 5.693763 6.401371 7.619582 8.444465 9.697821 26 C 6.555107 7.329072 8.450548 9.317012 10.498518 27 H 7.544277 8.274767 9.421665 10.230061 11.427801 28 H 6.542891 7.192053 8.201102 9.000117 10.111383 29 H 6.555070 7.511538 8.620073 9.617516 10.780297 30 H 4.696138 5.164956 6.500032 7.189889 8.534554 31 H 2.753394 3.068720 4.417061 5.178837 6.526393 32 H 1.093375 2.130636 2.705277 4.135328 5.089616 33 O 1.464530 2.398027 3.318235 4.562593 5.660734 34 H 1.983137 3.228398 4.165786 5.471679 6.550057 6 7 8 9 10 6 C 0.000000 7 C 1.425972 0.000000 8 C 2.426362 1.359058 0.000000 9 H 3.398804 2.104132 1.082668 0.000000 10 H 2.160817 1.081277 2.122342 2.424694 0.000000 11 N 1.369561 2.432296 3.673211 4.534772 2.653384 12 O 2.294345 2.747850 4.106193 4.742683 2.432375 13 O 2.292819 3.596606 4.718675 5.665558 3.925027 14 H 2.164275 3.424307 3.887117 4.969546 4.309749 15 H 3.403137 3.881496 3.436746 4.348080 4.962466 16 H 4.820230 4.569736 3.456709 3.838563 5.534175 17 C 6.514490 5.740721 4.406919 4.107149 6.405039 18 C 7.369582 6.765752 5.445420 5.285609 7.528690 19 C 8.572015 7.992127 6.687719 6.505824 8.743334 20 C 9.019883 8.348080 7.071774 6.786580 9.007440 21 C 8.350363 7.555272 6.319634 5.926748 8.105998 22 C 7.100370 6.233987 4.974589 4.542883 6.770336 23 H 6.763686 5.779319 4.607491 4.053106 6.179071 24 H 8.920988 8.082781 6.916996 6.466904 8.545093 25 O 10.297470 9.667027 8.408922 8.135726 10.329797 26 C 10.991555 10.301804 9.094550 8.753033 10.878435 27 H 11.980265 11.333352 10.124189 9.808851 11.934394 28 H 10.585903 9.947548 8.815800 8.531221 10.516556 29 H 11.151075 10.338112 9.118518 8.654011 10.826669 30 H 9.319815 8.831072 7.539476 7.422416 9.630689 31 H 7.262441 6.766945 5.479136 5.431428 7.590105 32 H 5.077001 4.014549 2.704855 2.101197 4.491359 33 O 5.882025 4.997869 3.707900 3.306334 5.570713 34 H 6.679292 5.681716 4.394043 3.801647 6.139282 11 12 13 14 15 11 N 0.000000 12 O 1.275678 0.000000 13 O 1.275814 2.205389 0.000000 14 H 2.657159 3.928886 2.432323 0.000000 15 H 4.543989 5.673073 4.755104 2.442435 0.000000 16 H 6.165196 7.051160 6.719496 4.665016 2.374235 17 C 7.863206 8.456104 8.679624 6.970130 4.925415 18 C 8.736174 9.452076 9.430362 7.480584 5.191213 19 C 9.926957 10.653901 10.586580 8.587170 6.267168 20 C 10.341894 10.979997 11.060759 9.203461 7.021963 21 C 9.631131 10.150883 10.443492 8.807310 6.838667 22 C 8.389741 8.874030 9.260344 7.720377 5.853114 23 H 7.984490 8.338132 8.936726 7.645958 6.052990 24 H 10.146680 10.588288 10.986728 9.481833 7.648989 25 O 11.607134 12.265489 12.283897 10.377269 8.171569 26 C 12.254703 12.831279 12.970465 11.200972 9.130021 27 H 13.245590 13.855822 13.921886 12.088270 9.972851 28 H 11.799655 12.370538 12.485857 10.784184 8.837568 29 H 12.410120 12.894015 13.212561 11.557334 9.536748 30 H 10.674421 11.466797 11.259712 9.145798 6.750467 31 H 8.625647 9.408393 9.251372 7.208389 4.854456 32 H 6.354559 6.733839 7.356456 6.113668 4.648713 33 O 7.186890 7.680237 8.081618 6.592428 4.828589 34 H 7.963336 8.364836 8.916024 7.508187 5.755234 16 17 18 19 20 16 H 0.000000 17 C 2.695361 0.000000 18 C 2.855235 1.401856 0.000000 19 C 4.044416 2.426551 1.383584 0.000000 20 C 4.891468 2.815464 2.414397 1.400520 0.000000 21 C 4.806761 2.436009 2.782599 2.412583 1.393408 22 C 3.839923 1.391110 2.391697 2.767760 2.408945 23 H 4.289773 2.144699 3.380102 3.852591 3.384361 24 H 5.744772 3.403727 3.863154 3.402207 2.161069 25 O 6.113343 4.177684 3.623666 2.344448 1.365132 26 C 7.163168 5.068339 4.809718 3.656670 2.396738 27 H 8.026647 6.039324 5.626301 4.360277 3.267023 28 H 7.054886 5.117207 5.036501 4.021673 2.717585 29 H 7.483813 5.124651 5.041867 4.024743 2.722003 30 H 4.611164 3.411852 2.151511 1.083538 2.144323 31 H 2.569307 2.155889 1.083731 2.131934 3.390430 32 H 3.058539 2.120671 3.411215 4.545408 4.773257 33 O 2.930423 2.452087 3.015301 4.322130 5.048709 34 H 3.752695 2.555319 3.131525 4.272282 4.865948 21 22 23 24 25 21 C 0.000000 22 C 1.396025 0.000000 23 H 2.139318 1.084906 0.000000 24 H 1.080793 2.143824 2.445368 0.000000 25 O 2.443043 3.691294 4.574427 2.736841 0.000000 26 C 2.835101 4.229872 4.872522 2.546146 1.427090 27 H 3.896832 5.285160 5.957046 3.626629 2.016493 28 H 2.820447 4.155484 4.666967 2.341749 2.087878 29 H 2.826244 4.160850 4.670565 2.343622 2.087898 30 H 3.387718 3.851232 4.936009 4.292193 2.534728 31 H 3.866233 3.378780 4.283517 4.946838 4.475851 32 H 3.961410 2.567006 2.305903 4.611456 6.127406 33 O 4.740649 3.565869 3.826291 5.629991 6.358674 34 H 4.520736 3.440579 3.682843 5.347396 6.129253 26 27 28 29 30 26 C 0.000000 27 H 1.087364 0.000000 28 H 1.092999 1.780299 0.000000 29 H 1.092988 1.780174 1.786056 0.000000 30 H 3.959620 4.424613 4.452763 4.452862 0.000000 31 H 5.755250 6.492057 6.023674 6.026829 2.466710 32 H 6.790582 7.835223 6.694565 6.671606 5.513755 33 O 7.327018 8.262136 7.499064 7.239178 5.026798 34 H 7.027828 7.957830 7.290736 6.813774 4.999514 31 32 33 34 31 H 0.000000 32 H 3.788125 0.000000 33 O 2.852708 2.075901 0.000000 34 H 3.147499 2.337316 0.967280 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741975 1.153355 -0.498367 2 6 0 -0.228037 0.739826 0.558974 3 6 0 -1.539144 0.399579 0.359245 4 6 0 -2.372601 -0.005067 1.479999 5 6 0 -3.674552 -0.358315 1.335599 6 6 0 -4.295270 -0.346277 0.049610 7 6 0 -3.511691 0.051143 -1.073535 8 6 0 -2.207738 0.406844 -0.931333 9 1 0 -1.655824 0.714490 -1.810488 10 1 0 -3.981011 0.069134 -2.047483 11 7 0 -5.609427 -0.701845 -0.099587 12 8 0 -6.153395 -0.683536 -1.253329 13 8 0 -6.296591 -1.054207 0.915966 14 1 0 -4.264303 -0.655363 2.191477 15 1 0 -1.921406 -0.022352 2.466465 16 1 0 0.153153 0.711574 1.575092 17 6 0 2.139889 0.623736 -0.244285 18 6 0 2.895300 1.052280 0.856125 19 6 0 4.165382 0.555899 1.090228 20 6 0 4.722785 -0.393797 0.224876 21 6 0 3.989443 -0.829984 -0.876731 22 6 0 2.711568 -0.313557 -1.098600 23 1 0 2.154437 -0.658930 -1.963089 24 1 0 4.394164 -1.556858 -1.566636 25 8 0 5.979404 -0.823786 0.540476 26 6 0 6.594890 -1.792246 -0.307963 27 1 0 7.571372 -1.990508 0.127392 28 1 0 6.014304 -2.717828 -0.337375 29 1 0 6.720175 -1.406035 -1.322737 30 1 0 4.746244 0.891558 1.941102 31 1 0 2.484925 1.789834 1.535890 32 1 0 0.416942 0.775130 -1.471387 33 8 0 0.748288 2.616065 -0.571093 34 1 0 1.417981 2.872256 -1.220329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0088043 0.1044673 0.1030329 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1383.2928512314 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.05D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 6.69D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237266/Gau-2859778.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999986 0.005281 0.000021 0.000094 Ang= 0.61 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 21756747. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1997. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1476 42. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 219. Iteration 1 A^-1*A deviation from orthogonality is 3.78D-14 for 1447 1401. Error on total polarization charges = 0.02463 SCF Done: E(RB3LYP) = -935.977727655 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085461 -0.000351125 -0.000144045 2 6 0.000082876 0.000042673 0.000122834 3 6 0.000057620 0.000008676 -0.000029337 4 6 -0.000052282 0.000003154 0.000011238 5 6 0.000056534 0.000003607 -0.000007193 6 6 0.000084166 0.000002296 0.000130671 7 6 0.000083372 0.000027823 0.000098136 8 6 -0.000092718 0.000010110 -0.000009066 9 1 -0.000011417 0.000003248 0.000001370 10 1 -0.000043298 -0.000003218 -0.000030193 11 7 -0.000287983 -0.000046699 -0.000129579 12 8 0.000163955 0.000014084 -0.000038244 13 8 0.000091308 -0.000013987 -0.000028832 14 1 -0.000101494 0.000010357 0.000032447 15 1 0.000002273 0.000026370 0.000000953 16 1 -0.000039532 -0.000034851 -0.000060378 17 6 0.000005066 0.000109467 0.000010153 18 6 0.000046163 -0.000115293 0.000059882 19 6 -0.000162188 0.000250560 -0.000128027 20 6 0.000175590 -0.000212571 0.000158709 21 6 -0.000009637 -0.000005002 -0.000020071 22 6 -0.000028694 0.000074922 -0.000032539 23 1 0.000002260 -0.000029526 0.000034300 24 1 0.000016397 -0.000003600 0.000002921 25 8 -0.000049895 -0.000077021 0.000006493 26 6 -0.000022202 0.000232555 -0.000090551 27 1 0.000010941 0.000019775 -0.000013406 28 1 -0.000037030 -0.000059138 -0.000001743 29 1 -0.000006812 -0.000034621 0.000027175 30 1 0.000042127 -0.000024008 0.000019055 31 1 0.000089370 -0.000027115 -0.000029187 32 1 0.000044386 0.000041850 0.000015918 33 8 -0.000027919 0.000179474 0.000089909 34 1 0.000004156 -0.000023227 -0.000029772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351125 RMS 0.000087608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254702 RMS 0.000060879 Search for a local minimum. Step number 18 out of a maximum of 177 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 9 10 11 12 13 14 15 16 17 18 DE= 9.24D-07 DEPred=-7.39D-07 R=-1.25D+00 Trust test=-1.25D+00 RLast= 1.79D-02 DXMaxT set to 2.09D-01 ITU= -1 1 1 1 1 1 0 1 -1 0 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00124 0.00221 0.00364 0.00371 0.01222 Eigenvalues --- 0.01353 0.01462 0.01481 0.01521 0.01728 Eigenvalues --- 0.01863 0.01913 0.01968 0.01999 0.02062 Eigenvalues --- 0.02097 0.02141 0.02170 0.02183 0.02189 Eigenvalues --- 0.02203 0.02211 0.02249 0.02310 0.02349 Eigenvalues --- 0.02437 0.06012 0.06261 0.08240 0.09847 Eigenvalues --- 0.10290 0.10599 0.15217 0.15881 0.15979 Eigenvalues --- 0.15997 0.15999 0.16000 0.16011 0.16019 Eigenvalues --- 0.16039 0.16065 0.16401 0.16701 0.16933 Eigenvalues --- 0.18394 0.19423 0.21599 0.21991 0.22063 Eigenvalues --- 0.22731 0.22999 0.23046 0.24173 0.24684 Eigenvalues --- 0.24866 0.25076 0.26048 0.26623 0.28359 Eigenvalues --- 0.30290 0.30975 0.32074 0.33092 0.33652 Eigenvalues --- 0.34279 0.34848 0.34854 0.34972 0.35087 Eigenvalues --- 0.35141 0.35201 0.35332 0.35397 0.35416 Eigenvalues --- 0.35497 0.35602 0.35763 0.35817 0.38512 Eigenvalues --- 0.40521 0.41326 0.41794 0.42384 0.44421 Eigenvalues --- 0.45036 0.45557 0.46370 0.46872 0.47292 Eigenvalues --- 0.47454 0.48667 0.50000 0.51856 0.53666 Eigenvalues --- 0.67682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-6.25963036D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.57193 0.00000 0.42807 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01339339 RMS(Int)= 0.00004791 Iteration 2 RMS(Cart)= 0.00008309 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82190 0.00006 0.00025 0.00012 0.00037 2.82227 R2 2.86542 -0.00001 -0.00009 0.00034 0.00025 2.86568 R3 2.06618 0.00005 0.00022 -0.00008 0.00014 2.06632 R4 2.76756 -0.00017 -0.00009 -0.00099 -0.00108 2.76649 R5 2.58738 -0.00003 0.00004 -0.00012 -0.00007 2.58731 R6 2.05155 0.00001 -0.00009 0.00015 0.00007 2.05162 R7 2.74790 0.00003 -0.00015 0.00028 0.00013 2.74803 R8 2.74672 -0.00012 -0.00017 0.00012 -0.00004 2.74667 R9 2.56384 0.00008 0.00011 -0.00005 0.00005 2.56390 R10 2.05015 -0.00001 -0.00001 0.00001 0.00001 2.05016 R11 2.69854 0.00012 -0.00004 0.00031 0.00027 2.69881 R12 2.04280 0.00004 0.00001 0.00013 0.00013 2.04294 R13 2.69470 -0.00006 -0.00004 0.00002 -0.00002 2.69468 R14 2.58809 -0.00015 -0.00006 0.00003 -0.00003 2.58807 R15 2.56825 -0.00002 0.00001 -0.00006 -0.00005 2.56820 R16 2.04332 -0.00003 -0.00004 0.00003 -0.00001 2.04331 R17 2.04595 -0.00000 -0.00001 -0.00000 -0.00001 2.04593 R18 2.41068 0.00017 0.00004 0.00017 0.00021 2.41089 R19 2.41094 -0.00004 0.00010 -0.00045 -0.00035 2.41059 R20 2.64912 -0.00005 -0.00006 -0.00022 -0.00027 2.64885 R21 2.62882 -0.00000 -0.00001 -0.00000 -0.00001 2.62881 R22 2.61459 0.00013 0.00010 0.00017 0.00027 2.61487 R23 2.04796 0.00000 -0.00001 -0.00003 -0.00005 2.04791 R24 2.64660 -0.00012 -0.00014 -0.00001 -0.00015 2.64645 R25 2.04759 -0.00003 -0.00003 0.00004 0.00001 2.04760 R26 2.63316 0.00001 0.00000 0.00020 0.00020 2.63336 R27 2.57973 0.00015 0.00018 -0.00001 0.00017 2.57990 R28 2.63811 -0.00004 -0.00001 -0.00017 -0.00018 2.63793 R29 2.04240 -0.00000 -0.00001 0.00004 0.00003 2.04243 R30 2.05017 -0.00002 0.00000 -0.00001 -0.00001 2.05016 R31 2.69681 0.00017 0.00022 -0.00034 -0.00013 2.69668 R32 2.05482 -0.00000 -0.00000 0.00000 0.00000 2.05482 R33 2.06547 -0.00006 -0.00006 0.00006 0.00000 2.06547 R34 2.06545 -0.00003 -0.00005 0.00011 0.00005 2.06550 R35 1.82789 0.00003 0.00001 0.00001 0.00002 1.82791 A1 1.96437 0.00000 0.00024 -0.00129 -0.00106 1.96331 A2 1.91901 -0.00006 -0.00044 0.00021 -0.00023 1.91879 A3 1.89077 0.00003 0.00045 -0.00049 -0.00005 1.89072 A4 1.87796 -0.00000 -0.00005 -0.00010 -0.00014 1.87782 A5 1.93178 0.00001 -0.00008 0.00122 0.00115 1.93293 A6 1.87820 0.00002 -0.00016 0.00054 0.00038 1.87858 A7 2.19883 -0.00017 -0.00100 0.00079 -0.00022 2.19862 A8 2.02845 0.00001 0.00063 -0.00115 -0.00052 2.02794 A9 2.05590 0.00016 0.00037 0.00036 0.00073 2.05663 A10 2.10085 0.00017 0.00046 -0.00007 0.00040 2.10124 A11 2.17579 -0.00019 -0.00055 0.00004 -0.00052 2.17528 A12 2.00654 0.00002 0.00009 0.00003 0.00012 2.00666 A13 2.14177 -0.00002 -0.00002 -0.00010 -0.00012 2.14164 A14 2.05655 0.00001 0.00010 -0.00012 -0.00002 2.05653 A15 2.08487 0.00001 -0.00008 0.00023 0.00014 2.08501 A16 2.10689 -0.00003 -0.00005 -0.00000 -0.00005 2.10683 A17 2.10692 -0.00008 -0.00036 0.00049 0.00013 2.10705 A18 2.06938 0.00011 0.00041 -0.00048 -0.00007 2.06930 A19 2.06326 -0.00002 0.00000 0.00009 0.00009 2.06335 A20 2.10948 0.00025 0.00034 -0.00023 0.00012 2.10960 A21 2.11044 -0.00023 -0.00035 0.00014 -0.00021 2.11023 A22 2.11502 0.00003 0.00002 -0.00009 -0.00007 2.11495 A23 2.06642 0.00003 0.00005 0.00004 0.00009 2.06652 A24 2.10173 -0.00006 -0.00008 0.00005 -0.00003 2.10170 A25 2.13286 0.00003 -0.00005 0.00009 0.00004 2.13290 A26 2.08052 -0.00003 -0.00004 -0.00019 -0.00023 2.08029 A27 2.06975 -0.00001 0.00009 0.00010 0.00018 2.06994 A28 2.09898 -0.00002 -0.00008 0.00001 -0.00007 2.09891 A29 2.09648 0.00012 0.00012 0.00007 0.00020 2.09668 A30 2.08772 -0.00009 -0.00004 -0.00008 -0.00012 2.08760 A31 2.11946 -0.00010 -0.00029 0.00045 0.00016 2.11962 A32 2.10748 0.00006 0.00023 -0.00058 -0.00036 2.10713 A33 2.05623 0.00004 0.00007 0.00011 0.00018 2.05641 A34 2.11508 -0.00004 -0.00002 -0.00010 -0.00012 2.11496 A35 2.09020 -0.00007 -0.00024 -0.00006 -0.00030 2.08990 A36 2.07789 0.00011 0.00026 0.00016 0.00042 2.07830 A37 2.09911 -0.00002 -0.00006 0.00009 0.00003 2.09914 A38 2.11044 -0.00003 -0.00012 0.00011 -0.00000 2.11044 A39 2.07363 0.00006 0.00018 -0.00021 -0.00002 2.07360 A40 2.08437 0.00005 0.00011 -0.00016 -0.00006 2.08431 A41 2.02317 -0.00003 -0.00011 0.00026 0.00015 2.02332 A42 2.17564 -0.00002 0.00001 -0.00010 -0.00009 2.17554 A43 2.08472 -0.00001 -0.00004 0.00008 0.00004 2.08476 A44 2.11543 0.00002 0.00003 0.00004 0.00006 2.11549 A45 2.08302 -0.00001 0.00001 -0.00012 -0.00011 2.08291 A46 2.12682 -0.00002 -0.00005 -0.00003 -0.00007 2.12675 A47 2.08611 -0.00003 -0.00009 0.00013 0.00004 2.08615 A48 2.07025 0.00005 0.00013 -0.00010 0.00003 2.07028 A49 2.06384 0.00008 0.00012 -0.00006 0.00006 2.06390 A50 1.84732 0.00005 0.00007 -0.00009 -0.00002 1.84730 A51 1.94076 -0.00005 -0.00015 0.00014 -0.00001 1.94075 A52 1.94080 -0.00005 -0.00012 0.00026 0.00014 1.94094 A53 1.91069 0.00000 0.00005 -0.00010 -0.00005 1.91064 A54 1.91051 0.00001 0.00004 -0.00011 -0.00007 1.91044 A55 1.91254 0.00004 0.00011 -0.00011 0.00001 1.91255 A56 1.87637 0.00005 0.00000 0.00035 0.00035 1.87673 D1 -2.49205 0.00003 -0.01033 0.01051 0.00017 -2.49188 D2 0.65097 0.00004 -0.01072 0.01159 0.00087 0.65183 D3 -0.39878 -0.00001 -0.01053 0.00968 -0.00086 -0.39964 D4 2.74424 -0.00001 -0.01092 0.01076 -0.00016 2.74407 D5 1.64934 -0.00000 -0.01071 0.01016 -0.00055 1.64879 D6 -1.49083 0.00000 -0.01109 0.01124 0.00014 -1.49069 D7 -1.15106 -0.00009 -0.00130 -0.01698 -0.01828 -1.16934 D8 1.98458 -0.00007 -0.00066 -0.01993 -0.02059 1.96399 D9 3.01526 -0.00001 -0.00087 -0.01637 -0.01724 2.99802 D10 -0.13228 0.00000 -0.00023 -0.01932 -0.01955 -0.15183 D11 0.96753 -0.00004 -0.00061 -0.01764 -0.01825 0.94927 D12 -2.18002 -0.00002 0.00003 -0.02059 -0.02056 -2.20058 D13 3.08282 0.00003 0.00370 -0.00283 0.00088 3.08370 D14 0.92135 -0.00000 0.00316 -0.00167 0.00148 0.92283 D15 -1.12624 -0.00001 0.00335 -0.00255 0.00079 -1.12545 D16 3.12573 -0.00001 -0.00044 0.00139 0.00095 3.12668 D17 -0.01691 -0.00001 -0.00057 0.00163 0.00106 -0.01585 D18 -0.01730 -0.00001 -0.00005 0.00029 0.00024 -0.01706 D19 3.12323 -0.00002 -0.00017 0.00054 0.00036 3.12359 D20 -3.13556 -0.00004 -0.00034 -0.00048 -0.00081 -3.13637 D21 0.00413 -0.00003 -0.00049 0.00020 -0.00029 0.00385 D22 0.00699 -0.00003 -0.00023 -0.00069 -0.00092 0.00607 D23 -3.13650 -0.00003 -0.00037 -0.00002 -0.00039 -3.13689 D24 3.13437 0.00003 0.00041 0.00021 0.00062 3.13499 D25 -0.01807 0.00001 0.00006 0.00006 0.00012 -0.01795 D26 -0.00823 0.00003 0.00029 0.00044 0.00073 -0.00750 D27 3.12252 0.00001 -0.00006 0.00029 0.00023 3.12275 D28 -0.00105 0.00000 -0.00009 0.00029 0.00020 -0.00086 D29 3.14008 0.00001 0.00006 0.00013 0.00019 3.14027 D30 -3.14072 -0.00001 0.00006 -0.00040 -0.00034 -3.14106 D31 0.00042 0.00000 0.00021 -0.00056 -0.00035 0.00007 D32 -0.00410 0.00003 0.00036 0.00039 0.00075 -0.00335 D33 -3.14120 0.00004 0.00037 0.00057 0.00094 -3.14026 D34 3.13794 0.00002 0.00021 0.00055 0.00076 3.13869 D35 0.00084 0.00003 0.00022 0.00073 0.00095 0.00179 D36 0.00286 -0.00003 -0.00029 -0.00064 -0.00093 0.00193 D37 -3.13296 -0.00001 -0.00024 0.00012 -0.00012 -3.13308 D38 3.13996 -0.00004 -0.00030 -0.00082 -0.00113 3.13883 D39 0.00414 -0.00002 -0.00025 -0.00006 -0.00032 0.00382 D40 3.13831 -0.00001 -0.00029 0.00084 0.00055 3.13887 D41 -0.00389 0.00002 -0.00040 0.00122 0.00082 -0.00308 D42 0.00133 -0.00000 -0.00028 0.00103 0.00075 0.00209 D43 -3.14087 0.00003 -0.00039 0.00140 0.00101 -3.13986 D44 0.00355 -0.00000 -0.00004 0.00021 0.00017 0.00373 D45 -3.12725 0.00002 0.00031 0.00036 0.00067 -3.12658 D46 3.13925 -0.00002 -0.00009 -0.00056 -0.00065 3.13860 D47 0.00844 -0.00000 0.00026 -0.00041 -0.00015 0.00829 D48 3.13055 0.00001 0.00057 -0.00284 -0.00226 3.12828 D49 -0.01756 -0.00001 0.00035 -0.00317 -0.00281 -0.02037 D50 -0.00526 -0.00000 -0.00005 0.00003 -0.00002 -0.00528 D51 3.12982 -0.00002 -0.00027 -0.00030 -0.00057 3.12925 D52 -3.12634 -0.00001 -0.00059 0.00292 0.00233 -3.12401 D53 0.01377 -0.00001 -0.00078 0.00318 0.00240 0.01617 D54 0.00951 -0.00000 0.00002 0.00008 0.00010 0.00961 D55 -3.13356 -0.00000 -0.00016 0.00034 0.00017 -3.13339 D56 -0.00174 0.00000 0.00005 -0.00013 -0.00008 -0.00182 D57 3.13955 -0.00001 0.00003 -0.00049 -0.00047 3.13909 D58 -3.13686 0.00003 0.00027 0.00019 0.00047 -3.13639 D59 0.00443 0.00001 0.00025 -0.00017 0.00008 0.00451 D60 0.00472 -0.00000 -0.00003 0.00013 0.00009 0.00481 D61 -3.14018 -0.00002 -0.00026 -0.00041 -0.00067 -3.14086 D62 -3.13658 0.00001 -0.00001 0.00048 0.00047 -3.13611 D63 0.00170 -0.00001 -0.00024 -0.00006 -0.00029 0.00141 D64 -0.00061 0.00000 0.00001 -0.00002 -0.00001 -0.00062 D65 3.13442 -0.00000 0.00007 -0.00046 -0.00040 3.13402 D66 -3.13858 0.00002 0.00026 0.00057 0.00083 -3.13776 D67 -0.00355 0.00001 0.00032 0.00012 0.00044 -0.00311 D68 3.14122 -0.00001 -0.00047 0.00109 0.00062 -3.14135 D69 -0.00388 -0.00003 -0.00071 0.00053 -0.00019 -0.00407 D70 -0.00667 0.00000 -0.00000 -0.00009 -0.00009 -0.00676 D71 3.13639 0.00000 0.00018 -0.00034 -0.00016 3.13623 D72 3.14136 0.00000 -0.00006 0.00035 0.00029 -3.14153 D73 0.00124 0.00001 0.00012 0.00010 0.00022 0.00146 D74 -3.13614 -0.00001 -0.00049 0.00020 -0.00029 -3.13642 D75 -1.06267 -0.00001 -0.00047 0.00010 -0.00037 -1.06304 D76 1.07378 -0.00003 -0.00051 0.00024 -0.00027 1.07352 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.056025 0.001800 NO RMS Displacement 0.013385 0.001200 NO Predicted change in Energy=-3.089305D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008479 -0.049097 -0.025638 2 6 0 0.037798 -0.139179 1.464408 3 6 0 1.162303 -0.053406 2.240737 4 6 0 1.064697 -0.139288 3.689107 5 6 0 2.146779 -0.054212 4.503139 6 6 0 3.455426 0.126100 3.960426 7 6 0 3.592174 0.209653 2.543498 8 6 0 2.510044 0.123053 1.725904 9 1 0 2.663516 0.177615 0.655567 10 1 0 4.582570 0.338131 2.129055 11 7 0 4.550127 0.210839 4.779028 12 8 0 5.714211 0.368974 4.281496 13 8 0 4.410926 0.132347 6.044608 14 1 0 2.037063 -0.121005 5.576557 15 1 0 0.079832 -0.275776 4.123171 16 1 0 -0.913843 -0.288184 1.965260 17 6 0 -1.234857 0.690513 -0.524234 18 6 0 -2.523110 0.161879 -0.363793 19 6 0 -3.639599 0.848733 -0.806952 20 6 0 -3.500659 2.096575 -1.427291 21 6 0 -2.228031 2.637564 -1.599442 22 6 0 -1.113697 1.926975 -1.150060 23 1 0 -0.128962 2.358425 -1.295514 24 1 0 -2.086904 3.595045 -2.080541 25 8 0 -4.659702 2.695974 -1.828754 26 6 0 -4.575665 3.969499 -2.467084 27 1 0 -5.599874 4.256559 -2.692812 28 1 0 -4.125925 4.714269 -1.805494 29 1 0 -4.001358 3.909494 -3.395122 30 1 0 -4.633358 0.435087 -0.682830 31 1 0 -2.652625 -0.804508 0.109220 32 1 0 0.871845 0.484408 -0.394459 33 8 0 0.035355 -1.407147 -0.570577 34 1 0 -0.048416 -1.338208 -1.531764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493483 0.000000 3 C 2.550921 1.369144 0.000000 4 C 3.867708 2.450267 1.454194 0.000000 5 C 5.015474 3.699852 2.467318 1.356756 0.000000 6 C 5.283752 4.240361 2.871928 2.420667 1.428148 7 C 4.430814 3.730912 2.462750 2.796841 2.449282 8 C 3.072538 2.499829 1.453477 2.451942 2.806496 9 H 2.766766 2.765679 2.195399 3.443693 3.889033 10 H 5.086293 4.617849 3.444416 3.877773 3.423928 11 N 6.628217 5.609842 4.241474 3.668616 2.433608 12 O 7.174633 6.357347 5.006293 4.714577 3.599276 13 O 7.510789 6.338471 5.005746 4.101149 2.745413 14 H 5.964394 4.572435 3.449271 2.123275 1.081076 15 H 4.155935 2.662601 2.182831 1.084896 2.113229 16 H 2.200118 1.085668 2.107460 2.628390 3.982835 17 C 1.516451 2.502546 3.734280 4.871217 6.104470 18 C 2.546023 3.160887 4.517985 5.421168 6.748451 19 C 3.821201 4.433767 5.758517 6.581879 7.905349 20 C 4.331727 5.087356 6.310313 7.212426 8.466961 21 C 3.823796 4.715025 5.786420 6.820683 7.976598 22 C 2.527982 3.525674 4.538676 5.694943 6.820151 23 H 2.724566 3.725990 4.470946 5.701740 6.680134 24 H 4.671429 5.570049 6.522421 7.560864 8.636318 25 O 5.693901 6.399180 7.616796 8.441222 9.694564 26 C 6.555071 7.322698 8.442252 9.305617 10.486444 27 H 7.544282 8.269724 9.415027 10.221001 11.418191 28 H 6.543004 7.182256 8.189509 8.982773 10.093764 29 H 6.554918 7.504769 8.609928 9.604366 10.765365 30 H 4.696365 5.173017 6.509650 7.204968 8.550084 31 H 2.753241 3.085056 4.434094 5.203517 6.550095 32 H 1.093447 2.130700 2.705156 4.135421 5.089405 33 O 1.463961 2.397689 3.317546 4.562009 5.659606 34 H 1.982881 3.228335 4.165131 5.471190 6.548861 6 7 8 9 10 6 C 0.000000 7 C 1.425962 0.000000 8 C 2.426282 1.359031 0.000000 9 H 3.398804 2.104214 1.082660 0.000000 10 H 2.160863 1.081274 2.122299 2.424809 0.000000 11 N 1.369547 2.432133 3.673038 4.534682 2.653227 12 O 2.294381 2.747555 4.105875 4.742438 2.431987 13 O 2.292779 3.596401 4.718542 5.665444 3.924712 14 H 2.164415 3.424492 3.887261 4.969684 4.309951 15 H 3.403325 3.881695 3.436842 4.348019 4.962663 16 H 4.821081 4.570163 3.456791 3.837937 5.534406 17 C 6.513792 5.739550 4.405612 4.105156 6.403637 18 C 7.378553 6.771361 5.449861 5.285872 7.532334 19 C 8.578430 7.995779 6.690297 6.505276 8.745565 20 C 9.016506 8.344814 7.068661 6.783639 9.004349 21 C 8.337941 7.545429 6.311105 5.921457 8.097739 22 C 7.087814 6.223889 4.965562 4.537388 6.761988 23 H 6.742107 5.762125 4.592407 4.044821 6.165046 24 H 8.901925 8.068119 6.904758 6.460000 8.532882 25 O 10.294375 9.663945 8.405996 8.132866 10.326822 26 C 10.981030 10.293492 9.087550 8.748433 10.871274 27 H 11.971830 11.326524 10.118384 9.804746 11.928397 28 H 10.572322 9.938528 8.808298 8.528456 10.510430 29 H 11.136507 10.325588 9.108260 8.646129 10.814573 30 H 9.331866 8.838517 7.545035 7.423070 9.635841 31 H 7.280529 6.778771 5.488824 5.433637 7.598250 32 H 5.076249 4.013387 2.703741 2.099229 4.489878 33 O 5.880283 4.996246 3.706674 3.304865 5.568768 34 H 6.677219 5.679571 4.392425 3.799567 6.136590 11 12 13 14 15 11 N 0.000000 12 O 1.275789 0.000000 13 O 1.275630 2.205246 0.000000 14 H 2.657378 3.929208 2.432793 0.000000 15 H 4.544280 5.673358 4.755719 2.442752 0.000000 16 H 6.166139 7.051801 6.720944 4.666611 2.375736 17 C 7.862615 8.455056 8.679637 6.970199 4.925494 18 C 8.745381 9.459126 9.441893 7.494195 5.205737 19 C 9.933866 10.659091 10.595661 8.597329 6.277324 20 C 10.338740 10.976733 11.058058 9.199887 7.018233 21 C 9.618591 10.139583 10.429926 8.791797 6.823641 22 C 8.377237 8.862815 9.246913 7.705121 5.838115 23 H 7.962792 8.318871 8.913102 7.620012 6.028661 24 H 10.127028 10.570735 10.964949 9.457657 7.626535 25 O 11.604293 12.262469 12.281624 10.374038 8.168224 26 C 12.243927 12.821414 12.958837 11.187518 9.117427 27 H 13.237022 13.847845 13.912863 12.077597 9.962868 28 H 11.786037 12.359664 12.469801 10.763687 8.816915 29 H 12.394542 12.878587 13.196282 11.541164 9.523514 30 H 10.687309 11.476980 11.276043 9.164261 6.768835 31 H 8.643938 9.422785 9.273633 7.235477 4.884432 32 H 6.353705 6.732488 7.355993 6.113697 4.649102 33 O 7.184659 7.677671 8.079378 6.591529 4.828380 34 H 7.960668 8.361598 8.913455 7.507265 5.755302 16 17 18 19 20 16 H 0.000000 17 C 2.694156 0.000000 18 C 2.866494 1.401710 0.000000 19 C 4.050616 2.426468 1.383729 0.000000 20 C 4.887545 2.815383 2.414473 1.400441 0.000000 21 C 4.795226 2.435872 2.782609 2.412567 1.393515 22 C 3.827805 1.391107 2.391700 2.767763 2.408985 23 H 4.272379 2.144716 3.380068 3.852588 3.384415 24 H 5.729228 3.403584 3.863176 3.402223 2.161215 25 O 6.109927 4.177704 3.623916 2.344566 1.365223 26 C 7.154194 5.068275 4.809863 3.656698 2.396801 27 H 8.019428 6.039271 5.626474 4.360324 3.267075 28 H 7.039929 5.117666 5.037039 4.021935 2.717777 29 H 7.475758 5.124194 5.041705 4.024643 2.722083 30 H 4.622802 3.411774 2.151644 1.083544 2.144242 31 H 2.595157 2.155554 1.083706 2.132298 3.390621 32 H 3.058407 2.120734 3.410379 4.544888 4.773323 33 O 2.929765 2.452706 3.008379 4.318582 5.051081 34 H 3.752424 2.557043 3.120662 4.266692 4.870999 21 22 23 24 25 21 C 0.000000 22 C 1.395930 0.000000 23 H 2.139248 1.084900 0.000000 24 H 1.080807 2.143684 2.445206 0.000000 25 O 2.443157 3.691360 4.574482 2.736972 0.000000 26 C 2.835179 4.229856 4.872505 2.546284 1.427023 27 H 3.896913 5.285152 5.957032 3.626767 2.016419 28 H 2.820844 4.155973 4.667525 2.342204 2.087815 29 H 2.826121 4.160441 4.670077 2.343531 2.087956 30 H 3.387725 3.851240 4.936010 4.292244 2.534846 31 H 3.866220 3.378622 4.283257 4.946833 4.476324 32 H 3.961981 2.567939 2.307694 4.612280 6.127498 33 O 4.747754 3.573863 3.838237 5.639672 6.360988 34 H 4.534541 3.455712 3.705050 5.365964 6.134068 26 27 28 29 30 26 C 0.000000 27 H 1.087364 0.000000 28 H 1.093000 1.780269 0.000000 29 H 1.093016 1.780154 1.786084 0.000000 30 H 3.959667 4.424684 4.453005 4.452804 0.000000 31 H 5.755568 6.492462 6.024420 6.026716 2.467234 32 H 6.790950 7.835477 6.697794 6.669580 5.512971 33 O 7.332569 8.266635 7.504199 7.248433 5.020290 34 H 7.038648 7.966689 7.302977 6.829073 4.988683 31 32 33 34 31 H 0.000000 32 H 3.786407 0.000000 33 O 2.837346 2.075744 0.000000 34 H 3.124031 2.337149 0.967290 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741841 1.156792 -0.501080 2 6 0 -0.226321 0.741614 0.557590 3 6 0 -1.537192 0.399805 0.359257 4 6 0 -2.369647 -0.005280 1.480687 5 6 0 -3.671572 -0.359066 1.337110 6 6 0 -4.293070 -0.347383 0.051337 7 6 0 -3.510116 0.049329 -1.072482 8 6 0 -2.206305 0.405745 -0.931033 9 1 0 -1.654832 0.713454 -1.810435 10 1 0 -3.979942 0.066938 -2.046190 11 7 0 -5.607451 -0.702390 -0.097098 12 8 0 -6.151734 -0.684913 -1.250825 13 8 0 -6.294667 -1.053080 0.918767 14 1 0 -4.260831 -0.656306 2.193350 15 1 0 -1.917799 -0.021931 2.466869 16 1 0 0.156626 0.714329 1.573111 17 6 0 2.140339 0.627924 -0.247849 18 6 0 2.904487 1.072635 0.839856 19 6 0 4.174034 0.574812 1.074653 20 6 0 4.721690 -0.392567 0.222899 21 6 0 3.979285 -0.844980 -0.866157 22 6 0 2.702369 -0.326887 -1.089060 23 1 0 2.138226 -0.684943 -1.943780 24 1 0 4.376430 -1.585561 -1.545833 25 8 0 5.978861 -0.821979 0.537476 26 6 0 6.584848 -1.807491 -0.297953 27 1 0 7.563619 -2.001706 0.134074 28 1 0 6.000746 -2.731284 -0.306946 29 1 0 6.704523 -1.439797 -1.320285 30 1 0 4.761997 0.923260 1.915456 31 1 0 2.501534 1.824313 1.508456 32 1 0 0.416205 0.777600 -1.473603 33 8 0 0.745568 2.618942 -0.573774 34 1 0 1.413408 2.876583 -1.224360 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0063989 0.1045971 0.1030684 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1383.4031419632 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.06D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 6.73D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237266/Gau-2859778.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 0.002437 -0.000174 0.000128 Ang= 0.28 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 21870000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1296. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2362 542. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1296. Iteration 1 A^-1*A deviation from orthogonality is 3.90D-14 for 1451 1402. Error on total polarization charges = 0.02462 SCF Done: E(RB3LYP) = -935.977731233 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046943 -0.000263254 -0.000077748 2 6 0.000030160 -0.000013432 0.000073712 3 6 0.000061560 0.000046205 -0.000003616 4 6 -0.000036548 -0.000004521 -0.000026308 5 6 0.000127052 0.000002381 -0.000018163 6 6 0.000035701 0.000025615 0.000161069 7 6 0.000066320 -0.000022802 0.000075521 8 6 -0.000089481 -0.000016614 0.000003424 9 1 0.000016169 0.000017723 0.000011255 10 1 -0.000043554 0.000013906 -0.000018505 11 7 -0.000195280 -0.000042779 -0.000255777 12 8 0.000114008 0.000008717 -0.000030985 13 8 0.000032842 -0.000007692 0.000114835 14 1 -0.000102183 0.000001725 -0.000013012 15 1 0.000007631 0.000040148 0.000007830 16 1 -0.000029341 -0.000038902 -0.000034255 17 6 0.000055475 0.000082544 -0.000004165 18 6 0.000027814 -0.000102403 0.000074756 19 6 -0.000160340 0.000253672 -0.000119796 20 6 0.000192864 -0.000212480 0.000106852 21 6 -0.000034101 0.000000104 -0.000027612 22 6 -0.000042086 0.000082111 -0.000053927 23 1 0.000006068 -0.000026889 0.000032701 24 1 0.000000938 -0.000005666 0.000005616 25 8 -0.000031278 -0.000120034 0.000042394 26 6 -0.000018879 0.000260627 -0.000096665 27 1 0.000007735 0.000023237 -0.000013914 28 1 -0.000031998 -0.000057531 -0.000008919 29 1 -0.000007950 -0.000043122 0.000041175 30 1 0.000045067 -0.000025856 0.000024371 31 1 0.000079417 -0.000029648 -0.000007518 32 1 0.000011358 0.000034670 0.000024717 33 8 -0.000054323 0.000152638 0.000032914 34 1 0.000006104 -0.000012398 -0.000022256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263254 RMS 0.000082391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193254 RMS 0.000048828 Search for a local minimum. Step number 19 out of a maximum of 177 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 8 9 10 11 12 13 14 15 16 17 18 19 DE= -3.58D-06 DEPred=-3.09D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.74D-02 DXNew= 3.5205D-01 1.4222D-01 Trust test= 1.16D+00 RLast= 4.74D-02 DXMaxT set to 2.09D-01 ITU= 1 -1 1 1 1 1 1 0 1 -1 0 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00153 0.00184 0.00359 0.00371 0.01199 Eigenvalues --- 0.01347 0.01459 0.01485 0.01518 0.01747 Eigenvalues --- 0.01859 0.01912 0.01964 0.02002 0.02086 Eigenvalues --- 0.02119 0.02141 0.02170 0.02184 0.02191 Eigenvalues --- 0.02204 0.02217 0.02241 0.02310 0.02343 Eigenvalues --- 0.02504 0.05983 0.06240 0.08237 0.09862 Eigenvalues --- 0.10291 0.10740 0.15358 0.15922 0.15977 Eigenvalues --- 0.15995 0.15999 0.16001 0.16013 0.16027 Eigenvalues --- 0.16049 0.16061 0.16487 0.16800 0.16971 Eigenvalues --- 0.18614 0.19438 0.21619 0.21963 0.22088 Eigenvalues --- 0.22595 0.23002 0.23050 0.24177 0.24693 Eigenvalues --- 0.24861 0.25292 0.26532 0.27078 0.28399 Eigenvalues --- 0.29468 0.30993 0.32074 0.33020 0.33686 Eigenvalues --- 0.34632 0.34852 0.34866 0.35039 0.35141 Eigenvalues --- 0.35186 0.35275 0.35342 0.35412 0.35464 Eigenvalues --- 0.35573 0.35608 0.35809 0.37004 0.38620 Eigenvalues --- 0.40154 0.41672 0.42169 0.42428 0.44327 Eigenvalues --- 0.45029 0.45422 0.46249 0.46785 0.47170 Eigenvalues --- 0.47372 0.48604 0.49907 0.51750 0.53619 Eigenvalues --- 0.67795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.74095193D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.58396 -0.41993 0.03033 -0.58790 0.39354 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00455924 RMS(Int)= 0.00000475 Iteration 2 RMS(Cart)= 0.00000835 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82227 0.00004 0.00015 0.00007 0.00023 2.82250 R2 2.86568 -0.00003 0.00007 -0.00003 0.00004 2.86572 R3 2.06632 0.00002 0.00002 0.00001 0.00003 2.06634 R4 2.76649 -0.00014 -0.00058 -0.00025 -0.00082 2.76566 R5 2.58731 0.00001 -0.00002 0.00002 -0.00000 2.58730 R6 2.05162 0.00002 0.00006 0.00002 0.00008 2.05169 R7 2.74803 -0.00002 0.00011 -0.00009 0.00002 2.74805 R8 2.74667 -0.00009 -0.00005 -0.00006 -0.00012 2.74656 R9 2.56390 0.00004 0.00004 0.00002 0.00006 2.56396 R10 2.05016 -0.00001 -0.00001 -0.00001 -0.00002 2.05014 R11 2.69881 0.00001 0.00021 -0.00014 0.00007 2.69888 R12 2.04294 -0.00000 0.00010 -0.00008 0.00003 2.04296 R13 2.69468 -0.00004 0.00003 -0.00005 -0.00002 2.69465 R14 2.58807 -0.00014 -0.00008 -0.00033 -0.00041 2.58766 R15 2.56820 -0.00001 -0.00005 0.00002 -0.00003 2.56817 R16 2.04331 -0.00003 -0.00006 0.00000 -0.00006 2.04325 R17 2.04593 -0.00001 -0.00002 -0.00001 -0.00004 2.04590 R18 2.41089 0.00012 0.00029 -0.00002 0.00027 2.41116 R19 2.41059 0.00011 -0.00027 0.00044 0.00017 2.41076 R20 2.64885 -0.00004 -0.00005 -0.00005 -0.00010 2.64875 R21 2.62881 0.00003 -0.00002 0.00006 0.00004 2.62885 R22 2.61487 0.00010 0.00015 0.00009 0.00024 2.61511 R23 2.04791 0.00001 -0.00001 0.00003 0.00002 2.04792 R24 2.64645 -0.00013 -0.00009 -0.00019 -0.00028 2.64617 R25 2.04760 -0.00003 -0.00002 -0.00003 -0.00005 2.04755 R26 2.63336 -0.00002 0.00004 -0.00002 0.00003 2.63339 R27 2.57990 0.00011 0.00008 0.00024 0.00032 2.58022 R28 2.63793 -0.00002 -0.00007 -0.00003 -0.00010 2.63782 R29 2.04243 -0.00001 0.00002 -0.00003 -0.00001 2.04242 R30 2.05016 -0.00001 -0.00002 -0.00000 -0.00002 2.05014 R31 2.69668 0.00019 0.00005 0.00035 0.00039 2.69708 R32 2.05482 0.00000 -0.00002 0.00002 -0.00001 2.05482 R33 2.06547 -0.00006 -0.00004 -0.00009 -0.00012 2.06535 R34 2.06550 -0.00004 0.00000 -0.00007 -0.00007 2.06543 R35 1.82791 0.00002 0.00003 0.00000 0.00003 1.82794 A1 1.96331 -0.00002 -0.00030 -0.00024 -0.00054 1.96277 A2 1.91879 -0.00003 -0.00028 0.00009 -0.00019 1.91859 A3 1.89072 0.00006 0.00000 0.00014 0.00014 1.89086 A4 1.87782 0.00001 -0.00015 0.00006 -0.00009 1.87773 A5 1.93293 -0.00005 0.00048 -0.00028 0.00020 1.93312 A6 1.87858 0.00002 0.00028 0.00026 0.00053 1.87912 A7 2.19862 -0.00005 -0.00008 0.00013 0.00005 2.19867 A8 2.02794 -0.00002 -0.00038 -0.00010 -0.00049 2.02745 A9 2.05663 0.00007 0.00046 -0.00002 0.00043 2.05706 A10 2.10124 0.00006 0.00024 -0.00012 0.00013 2.10137 A11 2.17528 -0.00005 -0.00022 0.00017 -0.00005 2.17523 A12 2.00666 -0.00001 -0.00002 -0.00006 -0.00008 2.00659 A13 2.14164 0.00001 -0.00002 0.00008 0.00006 2.14170 A14 2.05653 0.00001 -0.00003 0.00004 0.00001 2.05654 A15 2.08501 -0.00001 0.00005 -0.00012 -0.00007 2.08494 A16 2.10683 -0.00001 0.00002 -0.00002 -0.00000 2.10683 A17 2.10705 -0.00010 -0.00017 -0.00033 -0.00050 2.10655 A18 2.06930 0.00011 0.00015 0.00036 0.00051 2.06981 A19 2.06335 -0.00004 -0.00008 -0.00004 -0.00012 2.06323 A20 2.10960 0.00019 0.00025 0.00026 0.00051 2.11010 A21 2.11023 -0.00016 -0.00017 -0.00023 -0.00039 2.10984 A22 2.11495 0.00003 0.00003 0.00006 0.00009 2.11505 A23 2.06652 0.00002 0.00006 0.00006 0.00011 2.06663 A24 2.10170 -0.00005 -0.00009 -0.00011 -0.00021 2.10149 A25 2.13290 0.00002 0.00008 -0.00002 0.00005 2.13296 A26 2.08029 0.00001 -0.00007 0.00017 0.00010 2.08039 A27 2.06994 -0.00003 -0.00001 -0.00014 -0.00015 2.06978 A28 2.09891 -0.00001 0.00009 -0.00022 -0.00013 2.09877 A29 2.09668 0.00006 0.00007 0.00014 0.00021 2.09689 A30 2.08760 -0.00005 -0.00016 0.00009 -0.00008 2.08752 A31 2.11962 -0.00016 -0.00007 -0.00036 -0.00043 2.11919 A32 2.10713 0.00013 -0.00004 0.00028 0.00024 2.10736 A33 2.05641 0.00003 0.00011 0.00008 0.00019 2.05660 A34 2.11496 -0.00004 -0.00007 -0.00005 -0.00012 2.11484 A35 2.08990 -0.00006 -0.00022 -0.00021 -0.00043 2.08947 A36 2.07830 0.00010 0.00029 0.00026 0.00055 2.07885 A37 2.09914 -0.00003 -0.00004 -0.00006 -0.00010 2.09904 A38 2.11044 -0.00004 -0.00004 -0.00014 -0.00018 2.11026 A39 2.07360 0.00006 0.00008 0.00020 0.00028 2.07389 A40 2.08431 0.00007 0.00006 0.00014 0.00020 2.08452 A41 2.02332 -0.00005 0.00005 -0.00013 -0.00008 2.02324 A42 2.17554 -0.00003 -0.00011 -0.00001 -0.00012 2.17542 A43 2.08476 -0.00002 -0.00001 -0.00004 -0.00004 2.08472 A44 2.11549 0.00001 0.00005 -0.00001 0.00005 2.11554 A45 2.08291 0.00001 -0.00004 0.00004 -0.00000 2.08291 A46 2.12675 -0.00003 -0.00005 -0.00008 -0.00013 2.12662 A47 2.08615 -0.00003 -0.00005 -0.00008 -0.00012 2.08603 A48 2.07028 0.00005 0.00009 0.00015 0.00025 2.07053 A49 2.06390 0.00005 -0.00008 0.00013 0.00004 2.06395 A50 1.84730 0.00006 -0.00011 0.00024 0.00013 1.84743 A51 1.94075 -0.00004 -0.00005 -0.00016 -0.00021 1.94055 A52 1.94094 -0.00007 -0.00000 -0.00027 -0.00027 1.94067 A53 1.91064 0.00000 0.00003 0.00006 0.00009 1.91073 A54 1.91044 0.00001 0.00001 0.00006 0.00007 1.91051 A55 1.91255 0.00004 0.00011 0.00007 0.00019 1.91274 A56 1.87673 0.00003 0.00016 0.00009 0.00024 1.87697 D1 -2.49188 0.00001 0.00311 0.00003 0.00313 -2.48874 D2 0.65183 0.00000 0.00360 -0.00017 0.00343 0.65527 D3 -0.39964 -0.00001 0.00252 0.00000 0.00253 -0.39711 D4 2.74407 -0.00002 0.00302 -0.00019 0.00283 2.74690 D5 1.64879 0.00003 0.00270 0.00044 0.00314 1.65193 D6 -1.49069 0.00003 0.00319 0.00025 0.00344 -1.48724 D7 -1.16934 -0.00004 -0.00594 0.00008 -0.00586 -1.17520 D8 1.96399 -0.00003 -0.00645 0.00008 -0.00637 1.95762 D9 2.99802 0.00001 -0.00529 0.00007 -0.00522 2.99280 D10 -0.15183 0.00002 -0.00581 0.00008 -0.00573 -0.15756 D11 0.94927 0.00000 -0.00580 -0.00011 -0.00592 0.94336 D12 -2.20058 0.00001 -0.00632 -0.00011 -0.00643 -2.20701 D13 3.08370 -0.00000 -0.00021 0.00001 -0.00020 3.08350 D14 0.92283 0.00001 -0.00014 0.00040 0.00026 0.92309 D15 -1.12545 0.00001 -0.00039 0.00033 -0.00005 -1.12550 D16 3.12668 -0.00003 0.00034 -0.00089 -0.00055 3.12614 D17 -0.01585 -0.00003 0.00023 -0.00100 -0.00078 -0.01663 D18 -0.01706 -0.00002 -0.00016 -0.00069 -0.00085 -0.01791 D19 3.12359 -0.00003 -0.00027 -0.00081 -0.00108 3.12251 D20 -3.13637 -0.00003 -0.00110 -0.00069 -0.00179 -3.13816 D21 0.00385 -0.00003 -0.00075 -0.00106 -0.00181 0.00203 D22 0.00607 -0.00002 -0.00100 -0.00059 -0.00158 0.00449 D23 -3.13689 -0.00003 -0.00065 -0.00096 -0.00161 -3.13850 D24 3.13499 0.00003 0.00078 0.00107 0.00185 3.13684 D25 -0.01795 0.00002 0.00049 0.00099 0.00148 -0.01647 D26 -0.00750 0.00002 0.00067 0.00096 0.00163 -0.00587 D27 3.12275 0.00002 0.00039 0.00088 0.00126 3.12401 D28 -0.00086 0.00000 0.00048 -0.00011 0.00036 -0.00049 D29 3.14027 0.00000 0.00025 -0.00006 0.00020 3.14047 D30 -3.14106 0.00001 0.00012 0.00027 0.00039 -3.14067 D31 0.00007 0.00001 -0.00010 0.00032 0.00022 0.00029 D32 -0.00335 0.00002 0.00040 0.00049 0.00089 -0.00246 D33 -3.14026 0.00002 0.00063 0.00060 0.00123 -3.13903 D34 3.13869 0.00002 0.00063 0.00043 0.00106 3.13975 D35 0.00179 0.00002 0.00085 0.00055 0.00140 0.00319 D36 0.00193 -0.00002 -0.00072 -0.00012 -0.00084 0.00109 D37 -3.13308 -0.00002 -0.00012 -0.00075 -0.00088 -3.13396 D38 3.13883 -0.00002 -0.00095 -0.00023 -0.00118 3.13765 D39 0.00382 -0.00002 -0.00035 -0.00087 -0.00122 0.00261 D40 3.13887 -0.00001 0.00067 -0.00083 -0.00015 3.13872 D41 -0.00308 0.00000 0.00094 -0.00090 0.00004 -0.00303 D42 0.00209 -0.00000 0.00090 -0.00071 0.00020 0.00228 D43 -3.13986 0.00001 0.00117 -0.00078 0.00039 -3.13946 D44 0.00373 -0.00001 0.00016 -0.00063 -0.00047 0.00325 D45 -3.12658 0.00000 0.00044 -0.00055 -0.00011 -3.12669 D46 3.13860 -0.00001 -0.00045 0.00002 -0.00043 3.13817 D47 0.00829 0.00000 -0.00016 0.00010 -0.00007 0.00823 D48 3.12828 0.00001 -0.00043 -0.00003 -0.00045 3.12783 D49 -0.02037 -0.00000 -0.00082 -0.00006 -0.00088 -0.02125 D50 -0.00528 0.00000 0.00008 -0.00003 0.00004 -0.00524 D51 3.12925 -0.00001 -0.00032 -0.00007 -0.00039 3.12886 D52 -3.12401 -0.00002 0.00035 -0.00015 0.00021 -3.12380 D53 0.01617 -0.00001 0.00043 -0.00011 0.00032 0.01649 D54 0.00961 -0.00001 -0.00014 -0.00014 -0.00029 0.00933 D55 -3.13339 -0.00001 -0.00007 -0.00011 -0.00017 -3.13357 D56 -0.00182 0.00001 0.00011 0.00016 0.00027 -0.00154 D57 3.13909 -0.00000 -0.00021 0.00011 -0.00011 3.13898 D58 -3.13639 0.00002 0.00050 0.00020 0.00070 -3.13569 D59 0.00451 0.00001 0.00018 0.00015 0.00032 0.00484 D60 0.00481 -0.00001 -0.00024 -0.00011 -0.00035 0.00446 D61 -3.14086 -0.00001 -0.00037 -0.00028 -0.00064 -3.14150 D62 -3.13611 -0.00000 0.00008 -0.00006 0.00002 -3.13608 D63 0.00141 -0.00000 -0.00005 -0.00023 -0.00027 0.00114 D64 -0.00062 0.00000 0.00017 -0.00006 0.00011 -0.00051 D65 3.13402 0.00000 0.00005 0.00007 0.00012 3.13414 D66 -3.13776 0.00000 0.00031 0.00012 0.00044 -3.13732 D67 -0.00311 0.00001 0.00019 0.00025 0.00044 -0.00267 D68 -3.14135 -0.00001 -0.00027 0.00061 0.00034 -3.14101 D69 -0.00407 -0.00002 -0.00040 0.00043 0.00003 -0.00404 D70 -0.00676 0.00001 0.00002 0.00019 0.00021 -0.00655 D71 3.13623 0.00001 -0.00006 0.00016 0.00010 3.13633 D72 -3.14153 0.00000 0.00014 0.00006 0.00021 -3.14133 D73 0.00146 0.00000 0.00006 0.00003 0.00009 0.00155 D74 -3.13642 -0.00001 -0.00056 -0.00059 -0.00114 -3.13757 D75 -1.06304 0.00000 -0.00062 -0.00045 -0.00107 -1.06411 D76 1.07352 -0.00003 -0.00050 -0.00066 -0.00116 1.07236 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.017099 0.001800 NO RMS Displacement 0.004559 0.001200 NO Predicted change in Energy=-8.013077D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009561 -0.053497 -0.026132 2 6 0 0.036890 -0.141055 1.464178 3 6 0 1.161274 -0.052569 2.240376 4 6 0 1.063863 -0.135481 3.688945 5 6 0 2.146140 -0.049668 4.502693 6 6 0 3.454849 0.128943 3.959462 7 6 0 3.591137 0.211100 2.542420 8 6 0 2.508817 0.123825 1.725176 9 1 0 2.662193 0.177457 0.654796 10 1 0 4.581328 0.339109 2.127426 11 7 0 4.550128 0.213042 4.776993 12 8 0 5.714057 0.369502 4.278199 13 8 0 4.412132 0.135464 6.042854 14 1 0 2.035985 -0.114478 5.576202 15 1 0 0.078977 -0.270274 4.123467 16 1 0 -0.914787 -0.290738 1.964848 17 6 0 -1.234946 0.687633 -0.524984 18 6 0 -2.523212 0.157897 -0.368789 19 6 0 -3.639198 0.846077 -0.811552 20 6 0 -3.499356 2.095928 -1.427294 21 6 0 -2.226637 2.638102 -1.595091 22 6 0 -1.112927 1.926443 -1.146025 23 1 0 -0.127997 2.358630 -1.287839 24 1 0 -2.084974 3.597311 -2.072563 25 8 0 -4.657916 2.696178 -1.829456 26 6 0 -4.573065 3.971879 -2.463787 27 1 0 -5.596778 4.258777 -2.691941 28 1 0 -4.126057 4.714863 -1.798454 29 1 0 -3.995741 3.914924 -3.390099 30 1 0 -4.632946 0.431476 -0.690785 31 1 0 -2.652676 -0.810479 0.100171 32 1 0 0.871437 0.478296 -0.395852 33 8 0 0.031599 -1.412103 -0.568722 34 1 0 -0.052435 -1.344808 -1.530018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493602 0.000000 3 C 2.551061 1.369143 0.000000 4 C 3.867914 2.450366 1.454207 0.000000 5 C 5.015707 3.699981 2.467397 1.356788 0.000000 6 C 5.283973 4.240493 2.872053 2.420726 1.428188 7 C 4.430857 3.730856 2.462719 2.796740 2.449221 8 C 3.072581 2.499741 1.453416 2.451841 2.806463 9 H 2.766816 2.765639 2.195388 3.443639 3.888985 10 H 5.086080 4.617615 3.444261 3.877646 3.423913 11 N 6.628108 5.609763 4.241381 3.668700 2.433807 12 O 7.173981 6.356855 5.005866 4.714503 3.599463 13 O 7.511303 6.339044 5.006224 4.101854 2.746105 14 H 5.964404 4.572289 3.449157 2.123016 1.081090 15 H 4.156201 2.662760 2.182841 1.084886 2.113206 16 H 2.199936 1.085710 2.107764 2.629005 3.983471 17 C 1.516474 2.502210 3.733226 4.870240 6.103514 18 C 2.545691 3.162794 4.519677 5.423872 6.751094 19 C 3.821045 4.434749 5.759024 6.583063 7.906560 20 C 4.331507 5.086231 6.307877 7.209581 8.464039 21 C 3.823841 4.712366 5.781734 6.814777 7.970461 22 C 2.528189 3.522753 4.533893 5.689190 6.814290 23 H 2.724755 3.721453 4.463676 5.692934 6.670971 24 H 4.671575 5.566527 6.516225 7.552740 8.627674 25 O 5.693847 6.398369 7.614599 8.438590 9.691798 26 C 6.555256 7.320985 8.438482 9.300617 10.481049 27 H 7.544484 8.268620 9.412052 10.217111 11.413949 28 H 6.543999 7.180169 8.185134 8.976227 10.086905 29 H 6.553951 7.501805 8.604537 9.597825 10.758106 30 H 4.696025 5.174846 6.511451 7.208128 8.553346 31 H 2.752277 3.089079 4.438594 5.210334 6.556650 32 H 1.093461 2.130675 2.704722 4.135133 5.089141 33 O 1.463526 2.397556 3.318965 4.563230 5.660986 34 H 1.982674 3.228345 4.166394 5.472310 6.550169 6 7 8 9 10 6 C 0.000000 7 C 1.425949 0.000000 8 C 2.426321 1.359015 0.000000 9 H 3.398745 2.104089 1.082641 0.000000 10 H 2.160898 1.081242 2.122134 2.424427 0.000000 11 N 1.369331 2.431663 3.672669 4.534101 2.652749 12 O 2.294228 2.746782 4.105100 4.741287 2.431014 13 O 2.292806 3.596219 4.718590 5.665264 3.924370 14 H 2.164781 3.424665 3.887256 4.969667 4.310286 15 H 3.403349 3.881585 3.436749 4.348005 4.962529 16 H 4.821652 4.570424 3.456931 3.837997 5.534475 17 C 6.512799 5.738216 4.404186 4.103638 6.402014 18 C 7.380502 6.772240 5.450428 5.285502 7.532490 19 C 8.579181 7.995628 6.689898 6.504211 8.744807 20 C 9.013719 8.341841 7.065791 6.780879 9.001106 21 C 8.332359 7.540280 6.306368 5.917552 8.092643 22 C 7.082483 6.218942 4.960872 4.533590 6.757192 23 H 6.733680 5.754540 4.585346 4.039370 6.157941 24 H 8.894073 8.061187 6.898611 6.455190 8.526157 25 O 10.291706 9.661045 8.403242 8.130157 10.323580 26 C 10.976050 10.288817 9.083390 8.744836 10.866423 27 H 11.967817 11.322545 10.114812 9.801451 11.924091 28 H 10.566664 9.933889 8.804269 8.525657 10.506108 29 H 11.129285 10.318615 9.102074 8.640482 10.807203 30 H 9.334278 8.839555 7.545615 7.422545 9.636062 31 H 7.285498 6.781843 5.491318 5.434285 7.600139 32 H 5.075906 4.012680 2.702855 2.097897 4.488830 33 O 5.881999 4.998430 3.709131 3.308130 5.570995 34 H 6.678875 5.681656 4.394677 3.802618 6.138748 11 12 13 14 15 11 N 0.000000 12 O 1.275933 0.000000 13 O 1.275721 2.205400 0.000000 14 H 2.658368 3.930300 2.434402 0.000000 15 H 4.544434 5.673392 4.756564 2.442251 0.000000 16 H 6.166624 7.051885 6.722191 4.666904 2.376472 17 C 7.861506 8.453426 8.679336 6.968991 4.924639 18 C 8.747243 9.460015 9.445034 7.496892 5.209135 19 C 9.934669 10.659084 10.597725 8.598475 6.278971 20 C 10.335988 10.973613 11.056138 9.196459 7.015293 21 C 9.612956 10.133938 10.424714 8.784878 6.817361 22 C 8.371862 8.857425 9.241962 7.698658 5.832131 23 H 7.954281 8.310656 8.904735 7.610134 6.019652 24 H 10.119006 10.562945 10.957042 9.447924 7.617853 25 O 11.601690 12.259474 12.279915 10.370722 8.165494 26 C 12.238889 12.816254 12.954335 11.181202 9.112040 27 H 13.233014 13.843566 13.909589 12.072556 9.958730 28 H 11.780454 12.354583 12.464256 10.755410 8.809259 29 H 12.386977 12.870625 13.189286 11.533098 9.516979 30 H 10.689863 11.478464 11.280203 9.167761 6.772865 31 H 8.648736 9.426054 9.280183 7.242573 4.892919 32 H 6.353067 6.731238 7.356018 6.113345 4.648936 33 O 7.185741 7.678352 8.080655 6.592533 4.829354 34 H 7.961713 8.362217 8.914705 7.508234 5.756196 16 17 18 19 20 16 H 0.000000 17 C 2.694248 0.000000 18 C 2.869524 1.401658 0.000000 19 C 4.052550 2.426449 1.383855 0.000000 20 C 4.887004 2.815141 2.414385 1.400294 0.000000 21 C 4.792935 2.435757 2.782658 2.412595 1.393529 22 C 3.825269 1.391126 2.391810 2.767871 2.408918 23 H 4.268274 2.144648 3.380079 3.852688 3.384454 24 H 5.725989 3.403495 3.863219 3.402212 2.161249 25 O 6.109782 4.177634 3.624000 2.344523 1.365392 26 C 7.153021 5.068360 4.810132 3.656860 2.397157 27 H 8.019029 6.039401 5.626816 4.360563 3.267480 28 H 7.037808 5.118480 5.037756 4.022252 2.718332 29 H 7.473643 5.123113 5.041022 4.024159 2.721718 30 H 4.625872 3.411674 2.151629 1.083519 2.144265 31 H 2.601424 2.155253 1.083715 2.132755 3.390755 32 H 3.058581 2.120695 3.409843 4.544656 4.773305 33 O 2.927813 2.452537 3.005318 4.316607 5.050849 34 H 3.750841 2.557194 3.116299 4.263924 4.871395 21 22 23 24 25 21 C 0.000000 22 C 1.395876 0.000000 23 H 2.139346 1.084889 0.000000 24 H 1.080800 2.143629 2.445380 0.000000 25 O 2.443239 3.691412 4.574654 2.737000 0.000000 26 C 2.835369 4.229995 4.872787 2.546361 1.427231 27 H 3.897117 5.285316 5.957318 3.626836 2.016695 28 H 2.821717 4.156910 4.668731 2.343091 2.087804 29 H 2.825254 4.159392 4.669153 2.342607 2.087924 30 H 3.387815 3.851325 4.936088 4.292316 2.534969 31 H 3.866281 3.378546 4.282969 4.946884 4.476728 32 H 3.962448 2.568577 2.308715 4.613022 6.127640 33 O 4.749445 3.576186 3.842008 5.642309 6.360737 34 H 4.538167 3.460228 3.712117 5.371230 6.134304 26 27 28 29 30 26 C 0.000000 27 H 1.087361 0.000000 28 H 1.092935 1.780268 0.000000 29 H 1.092978 1.780164 1.786118 0.000000 30 H 3.959997 4.425136 4.453231 4.452722 0.000000 31 H 5.756103 6.493149 6.025365 6.026213 2.467699 32 H 6.791471 7.835935 6.700055 6.668234 5.512478 33 O 7.333585 8.267138 7.505868 7.249611 5.017138 34 H 7.040965 7.968060 7.306577 6.831863 4.984033 31 32 33 34 31 H 0.000000 32 H 3.785017 0.000000 33 O 2.831025 2.075771 0.000000 34 H 3.115169 2.337431 0.967306 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741908 1.159204 -0.503253 2 6 0 -0.225907 0.745228 0.556372 3 6 0 -1.536142 0.400616 0.358689 4 6 0 -2.368114 -0.003501 1.480844 5 6 0 -3.669973 -0.358002 1.338134 6 6 0 -4.291810 -0.348520 0.052464 7 6 0 -3.508849 0.045716 -1.072205 8 6 0 -2.205134 0.402760 -0.931606 9 1 0 -1.653849 0.708378 -1.811830 10 1 0 -3.978461 0.060938 -2.046021 11 7 0 -5.606236 -0.702696 -0.095562 12 8 0 -6.150206 -0.686791 -1.249620 13 8 0 -6.294242 -1.050886 0.920743 14 1 0 -4.258438 -0.654224 2.195291 15 1 0 -1.915980 -0.018844 2.466905 16 1 0 0.157215 0.721813 1.571968 17 6 0 2.140048 0.629434 -0.249793 18 6 0 2.906891 1.079897 0.833573 19 6 0 4.176015 0.581114 1.069359 20 6 0 4.720191 -0.392579 0.222827 21 6 0 3.974982 -0.850869 -0.861865 22 6 0 2.698595 -0.332041 -1.085749 23 1 0 2.131979 -0.694609 -1.936910 24 1 0 4.369551 -1.596580 -1.537409 25 8 0 5.977555 -0.821879 0.537520 26 6 0 6.580529 -1.813624 -0.293054 27 1 0 7.560406 -2.005746 0.137394 28 1 0 5.995571 -2.736842 -0.294053 29 1 0 6.697427 -1.452715 -1.318081 30 1 0 4.766068 0.934130 1.906754 31 1 0 2.506273 1.837058 1.497387 32 1 0 0.415654 0.778878 -1.475140 33 8 0 0.746478 2.620859 -0.577096 34 1 0 1.414172 2.877813 -1.228127 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0049584 0.1046674 0.1031027 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1383.4680392644 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.06D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 6.74D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237266/Gau-2859778.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001339 -0.000049 0.000067 Ang= 0.15 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 21918627. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 2018. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2426 1985. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1477. Iteration 1 A^-1*A deviation from orthogonality is 7.28D-14 for 1482 1402. Error on total polarization charges = 0.02462 SCF Done: E(RB3LYP) = -935.977732752 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013860 -0.000129113 -0.000020426 2 6 0.000023613 -0.000041669 0.000035044 3 6 0.000015623 0.000041081 -0.000000585 4 6 -0.000017237 -0.000011399 -0.000025293 5 6 0.000082150 0.000008820 -0.000012570 6 6 -0.000027992 0.000003348 0.000098693 7 6 0.000012220 -0.000013098 0.000009232 8 6 -0.000046272 -0.000013823 0.000003678 9 1 0.000010976 0.000012023 -0.000001325 10 1 -0.000023805 0.000011280 -0.000005362 11 7 -0.000041314 -0.000033385 -0.000147574 12 8 0.000048995 0.000005145 0.000034804 13 8 0.000006283 0.000003666 0.000046233 14 1 -0.000046828 0.000002702 -0.000011683 15 1 0.000004604 0.000020597 0.000007637 16 1 -0.000002574 -0.000004952 -0.000007162 17 6 0.000019758 0.000053350 -0.000002203 18 6 0.000008850 -0.000044571 0.000039716 19 6 -0.000074209 0.000112404 -0.000056660 20 6 0.000074516 -0.000084135 0.000023539 21 6 -0.000019773 0.000003046 -0.000011549 22 6 -0.000026774 0.000033972 -0.000038901 23 1 0.000005292 -0.000009516 0.000017075 24 1 -0.000005735 -0.000001646 0.000002258 25 8 -0.000000161 -0.000063902 0.000031200 26 6 0.000002844 0.000116125 -0.000045184 27 1 0.000003836 0.000005860 -0.000001876 28 1 -0.000012578 -0.000023320 -0.000002917 29 1 -0.000004561 -0.000019608 0.000022110 30 1 0.000021761 -0.000012041 0.000012881 31 1 0.000033256 -0.000006827 -0.000002431 32 1 0.000011073 0.000013714 0.000016681 33 8 -0.000029053 0.000071212 -0.000005436 34 1 0.000007076 -0.000005340 -0.000001645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147574 RMS 0.000038983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089386 RMS 0.000021335 Search for a local minimum. Step number 20 out of a maximum of 177 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 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.52D-06 DEPred=-8.01D-07 R= 1.90D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-02 DXNew= 3.5205D-01 5.3351D-02 Trust test= 1.90D+00 RLast= 1.78D-02 DXMaxT set to 2.09D-01 ITU= 1 1 -1 1 1 1 1 1 0 1 -1 0 1 0 0 -1 -1 1 1 0 Eigenvalues --- 0.00151 0.00200 0.00371 0.00373 0.01224 Eigenvalues --- 0.01352 0.01419 0.01477 0.01537 0.01564 Eigenvalues --- 0.01835 0.01921 0.01963 0.01994 0.02079 Eigenvalues --- 0.02111 0.02140 0.02167 0.02174 0.02185 Eigenvalues --- 0.02196 0.02208 0.02235 0.02288 0.02319 Eigenvalues --- 0.02461 0.05980 0.06208 0.08233 0.09867 Eigenvalues --- 0.10291 0.10821 0.15035 0.15488 0.15937 Eigenvalues --- 0.15991 0.15996 0.16000 0.16001 0.16013 Eigenvalues --- 0.16042 0.16068 0.16090 0.16687 0.16891 Eigenvalues --- 0.18549 0.19434 0.21647 0.22000 0.22097 Eigenvalues --- 0.22513 0.23020 0.23045 0.23819 0.24560 Eigenvalues --- 0.24895 0.25212 0.25466 0.26603 0.28445 Eigenvalues --- 0.28912 0.31000 0.32901 0.33250 0.33745 Eigenvalues --- 0.33809 0.34822 0.34871 0.34893 0.35092 Eigenvalues --- 0.35177 0.35191 0.35328 0.35353 0.35415 Eigenvalues --- 0.35490 0.35598 0.35714 0.35829 0.38451 Eigenvalues --- 0.39922 0.41101 0.41908 0.42390 0.44523 Eigenvalues --- 0.44934 0.45583 0.45922 0.46686 0.47040 Eigenvalues --- 0.47359 0.48624 0.49821 0.51861 0.53625 Eigenvalues --- 0.67640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-7.17589366D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.60923 -0.71776 -0.26499 0.63504 -0.44008 RFO-DIIS coefs: 0.17856 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00221040 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82250 0.00002 0.00006 0.00003 0.00009 2.82259 R2 2.86572 0.00001 -0.00002 0.00014 0.00011 2.86583 R3 2.06634 0.00001 -0.00003 0.00004 0.00001 2.06635 R4 2.76566 -0.00006 -0.00037 -0.00001 -0.00037 2.76529 R5 2.58730 -0.00001 0.00002 -0.00009 -0.00007 2.58724 R6 2.05169 -0.00000 0.00006 -0.00003 0.00002 2.05171 R7 2.74805 -0.00002 0.00002 -0.00003 -0.00002 2.74804 R8 2.74656 -0.00004 -0.00009 -0.00003 -0.00012 2.74644 R9 2.56396 0.00001 0.00004 0.00001 0.00005 2.56401 R10 2.05014 -0.00000 -0.00002 0.00001 -0.00001 2.05013 R11 2.69888 -0.00003 0.00005 -0.00010 -0.00004 2.69884 R12 2.04296 -0.00001 0.00003 -0.00002 0.00000 2.04297 R13 2.69465 0.00001 0.00001 0.00005 0.00006 2.69472 R14 2.58766 -0.00003 -0.00025 0.00007 -0.00018 2.58748 R15 2.56817 0.00000 -0.00003 0.00002 -0.00001 2.56815 R16 2.04325 -0.00002 -0.00007 0.00002 -0.00006 2.04320 R17 2.04590 0.00000 -0.00003 0.00004 0.00001 2.04590 R18 2.41116 0.00003 0.00019 -0.00008 0.00011 2.41127 R19 2.41076 0.00004 0.00014 -0.00003 0.00011 2.41088 R20 2.64875 -0.00001 0.00001 -0.00002 -0.00001 2.64874 R21 2.62885 0.00002 0.00001 0.00004 0.00005 2.62889 R22 2.61511 0.00004 0.00014 -0.00002 0.00012 2.61523 R23 2.04792 0.00000 0.00002 -0.00002 -0.00000 2.04792 R24 2.64617 -0.00006 -0.00016 -0.00003 -0.00019 2.64599 R25 2.04755 -0.00001 -0.00005 0.00000 -0.00004 2.04751 R26 2.63339 -0.00002 -0.00003 -0.00001 -0.00004 2.63335 R27 2.58022 0.00002 0.00017 -0.00007 0.00010 2.58031 R28 2.63782 -0.00000 -0.00004 0.00000 -0.00003 2.63779 R29 2.04242 -0.00000 -0.00001 -0.00000 -0.00001 2.04240 R30 2.05014 -0.00000 -0.00002 0.00001 -0.00001 2.05014 R31 2.69708 0.00008 0.00030 0.00001 0.00031 2.69739 R32 2.05482 -0.00000 -0.00002 0.00000 -0.00001 2.05480 R33 2.06535 -0.00002 -0.00010 0.00001 -0.00009 2.06526 R34 2.06543 -0.00002 -0.00006 -0.00002 -0.00008 2.06535 R35 1.82794 0.00000 0.00002 -0.00003 -0.00000 1.82794 A1 1.96277 -0.00001 -0.00006 -0.00004 -0.00010 1.96267 A2 1.91859 -0.00002 -0.00019 -0.00005 -0.00024 1.91835 A3 1.89086 0.00004 0.00012 0.00006 0.00018 1.89104 A4 1.87773 0.00001 -0.00008 0.00007 -0.00001 1.87771 A5 1.93312 -0.00003 -0.00006 -0.00002 -0.00009 1.93304 A6 1.87912 0.00001 0.00029 -0.00002 0.00027 1.87939 A7 2.19867 -0.00001 0.00004 0.00002 0.00006 2.19873 A8 2.02745 -0.00000 -0.00028 0.00010 -0.00018 2.02728 A9 2.05706 0.00001 0.00024 -0.00012 0.00012 2.05718 A10 2.10137 0.00001 0.00007 -0.00004 0.00003 2.10140 A11 2.17523 -0.00000 0.00002 0.00001 0.00004 2.17526 A12 2.00659 -0.00001 -0.00010 0.00003 -0.00007 2.00652 A13 2.14170 0.00001 0.00008 0.00000 0.00008 2.14178 A14 2.05654 0.00000 0.00001 0.00004 0.00004 2.05658 A15 2.08494 -0.00001 -0.00008 -0.00004 -0.00012 2.08482 A16 2.10683 0.00001 0.00001 0.00001 0.00003 2.10685 A17 2.10655 -0.00005 -0.00047 0.00002 -0.00046 2.10609 A18 2.06981 0.00004 0.00046 -0.00003 0.00043 2.07024 A19 2.06323 -0.00003 -0.00014 -0.00002 -0.00016 2.06308 A20 2.11010 0.00005 0.00042 -0.00016 0.00026 2.11037 A21 2.10984 -0.00002 -0.00029 0.00018 -0.00011 2.10973 A22 2.11505 0.00002 0.00010 0.00003 0.00013 2.11517 A23 2.06663 0.00001 0.00008 -0.00001 0.00007 2.06670 A24 2.10149 -0.00002 -0.00018 -0.00002 -0.00020 2.10130 A25 2.13296 0.00000 0.00005 -0.00005 0.00001 2.13296 A26 2.08039 0.00001 0.00011 0.00002 0.00014 2.08053 A27 2.06978 -0.00001 -0.00017 0.00002 -0.00014 2.06964 A28 2.09877 0.00007 0.00004 0.00027 0.00032 2.09909 A29 2.09689 -0.00002 0.00007 -0.00015 -0.00008 2.09681 A30 2.08752 -0.00005 -0.00011 -0.00013 -0.00024 2.08728 A31 2.11919 -0.00009 -0.00034 -0.00006 -0.00040 2.11879 A32 2.10736 0.00008 0.00024 0.00009 0.00032 2.10769 A33 2.05660 0.00001 0.00011 -0.00002 0.00008 2.05668 A34 2.11484 -0.00001 -0.00007 0.00002 -0.00005 2.11479 A35 2.08947 -0.00003 -0.00027 -0.00000 -0.00027 2.08920 A36 2.07885 0.00004 0.00034 -0.00002 0.00032 2.07917 A37 2.09904 -0.00001 -0.00009 -0.00001 -0.00010 2.09895 A38 2.11026 -0.00002 -0.00014 -0.00002 -0.00016 2.11010 A39 2.07389 0.00003 0.00023 0.00002 0.00026 2.07414 A40 2.08452 0.00004 0.00017 0.00001 0.00018 2.08470 A41 2.02324 -0.00002 -0.00009 0.00000 -0.00008 2.02315 A42 2.17542 -0.00002 -0.00008 -0.00001 -0.00010 2.17532 A43 2.08472 -0.00001 -0.00005 -0.00000 -0.00005 2.08467 A44 2.11554 -0.00000 0.00004 -0.00005 -0.00001 2.11553 A45 2.08291 0.00001 0.00001 0.00005 0.00006 2.08297 A46 2.12662 -0.00001 -0.00007 -0.00000 -0.00007 2.12655 A47 2.08603 -0.00001 -0.00013 0.00001 -0.00013 2.08591 A48 2.07053 0.00002 0.00020 -0.00000 0.00020 2.07073 A49 2.06395 0.00000 -0.00001 -0.00003 -0.00004 2.06390 A50 1.84743 0.00002 0.00002 0.00002 0.00004 1.84747 A51 1.94055 -0.00002 -0.00014 -0.00004 -0.00018 1.94037 A52 1.94067 -0.00003 -0.00021 0.00000 -0.00021 1.94046 A53 1.91073 0.00000 0.00008 0.00000 0.00009 1.91082 A54 1.91051 0.00001 0.00007 0.00002 0.00009 1.91060 A55 1.91274 0.00002 0.00018 -0.00001 0.00017 1.91291 A56 1.87697 0.00001 0.00007 0.00010 0.00017 1.87714 D1 -2.48874 0.00000 0.00353 0.00038 0.00391 -2.48484 D2 0.65527 -0.00001 0.00353 -0.00031 0.00322 0.65849 D3 -0.39711 0.00000 0.00325 0.00041 0.00366 -0.39345 D4 2.74690 -0.00001 0.00325 -0.00028 0.00297 2.74987 D5 1.65193 0.00002 0.00356 0.00040 0.00395 1.65589 D6 -1.48724 0.00001 0.00356 -0.00029 0.00326 -1.48398 D7 -1.17520 -0.00001 -0.00009 -0.00002 -0.00011 -1.17531 D8 1.95762 -0.00001 0.00019 0.00007 0.00026 1.95788 D9 2.99280 0.00001 0.00024 0.00002 0.00026 2.99307 D10 -0.15756 0.00001 0.00053 0.00011 0.00064 -0.15692 D11 0.94336 0.00001 -0.00003 0.00002 -0.00001 0.94335 D12 -2.20701 0.00002 0.00026 0.00010 0.00036 -2.20664 D13 3.08350 0.00000 0.00007 0.00022 0.00029 3.08379 D14 0.92309 0.00001 0.00010 0.00024 0.00035 0.92344 D15 -1.12550 0.00000 0.00007 0.00018 0.00025 -1.12525 D16 3.12614 -0.00001 -0.00064 -0.00015 -0.00079 3.12534 D17 -0.01663 -0.00002 -0.00088 -0.00013 -0.00101 -0.01764 D18 -0.01791 -0.00000 -0.00064 0.00055 -0.00009 -0.01801 D19 3.12251 -0.00001 -0.00088 0.00057 -0.00031 3.12220 D20 -3.13816 -0.00001 -0.00139 -0.00010 -0.00149 -3.13965 D21 0.00203 -0.00002 -0.00144 -0.00022 -0.00166 0.00037 D22 0.00449 -0.00001 -0.00117 -0.00012 -0.00129 0.00320 D23 -3.13850 -0.00001 -0.00122 -0.00024 -0.00146 -3.13996 D24 3.13684 0.00002 0.00130 0.00031 0.00160 3.13844 D25 -0.01647 0.00001 0.00104 0.00034 0.00139 -0.01509 D26 -0.00587 0.00001 0.00107 0.00033 0.00139 -0.00447 D27 3.12401 0.00001 0.00082 0.00036 0.00118 3.12518 D28 -0.00049 -0.00000 0.00043 -0.00029 0.00015 -0.00035 D29 3.14047 0.00000 0.00016 -0.00013 0.00004 3.14050 D30 -3.14067 0.00000 0.00049 -0.00017 0.00032 -3.14035 D31 0.00029 0.00000 0.00021 -0.00001 0.00021 0.00050 D32 -0.00246 0.00001 0.00047 0.00050 0.00097 -0.00149 D33 -3.13903 0.00001 0.00077 0.00031 0.00108 -3.13795 D34 3.13975 0.00001 0.00074 0.00034 0.00108 3.14083 D35 0.00319 0.00001 0.00103 0.00016 0.00119 0.00438 D36 0.00109 -0.00001 -0.00057 -0.00030 -0.00087 0.00022 D37 -3.13396 -0.00001 -0.00052 -0.00047 -0.00099 -3.13495 D38 3.13765 -0.00001 -0.00086 -0.00011 -0.00098 3.13668 D39 0.00261 -0.00001 -0.00082 -0.00029 -0.00110 0.00150 D40 3.13872 0.00000 0.00031 -0.00040 -0.00009 3.13863 D41 -0.00303 -0.00001 0.00037 -0.00052 -0.00014 -0.00317 D42 0.00228 0.00000 0.00061 -0.00059 0.00003 0.00231 D43 -3.13946 -0.00001 0.00068 -0.00070 -0.00003 -3.13949 D44 0.00325 -0.00000 -0.00024 -0.00012 -0.00036 0.00290 D45 -3.12669 0.00000 0.00001 -0.00015 -0.00014 -3.12683 D46 3.13817 -0.00000 -0.00028 0.00006 -0.00022 3.13795 D47 0.00823 0.00000 -0.00003 0.00002 -0.00001 0.00822 D48 3.12783 0.00001 0.00035 0.00000 0.00036 3.12819 D49 -0.02125 0.00000 0.00007 0.00006 0.00013 -0.02113 D50 -0.00524 0.00000 0.00007 -0.00008 -0.00001 -0.00524 D51 3.12886 -0.00000 -0.00021 -0.00002 -0.00024 3.12863 D52 -3.12380 -0.00001 -0.00058 0.00014 -0.00045 -3.12425 D53 0.01649 -0.00001 -0.00052 -0.00009 -0.00061 0.01588 D54 0.00933 -0.00000 -0.00030 0.00022 -0.00009 0.00924 D55 -3.13357 -0.00000 -0.00024 -0.00001 -0.00025 -3.13382 D56 -0.00154 0.00000 0.00027 -0.00011 0.00016 -0.00139 D57 3.13898 0.00000 0.00002 0.00011 0.00013 3.13911 D58 -3.13569 0.00001 0.00055 -0.00017 0.00039 -3.13530 D59 0.00484 0.00001 0.00030 0.00006 0.00035 0.00519 D60 0.00446 -0.00000 -0.00038 0.00017 -0.00022 0.00425 D61 -3.14150 0.00000 -0.00037 0.00030 -0.00007 -3.14157 D62 -3.13608 -0.00000 -0.00013 -0.00005 -0.00018 -3.13627 D63 0.00114 0.00000 -0.00012 0.00008 -0.00003 0.00111 D64 -0.00051 0.00000 0.00016 -0.00003 0.00012 -0.00039 D65 3.13414 0.00000 0.00025 -0.00001 0.00024 3.13438 D66 -3.13732 -0.00000 0.00014 -0.00018 -0.00004 -3.13737 D67 -0.00267 -0.00000 0.00023 -0.00015 0.00008 -0.00260 D68 -3.14101 -0.00001 -0.00023 -0.00045 -0.00068 3.14150 D69 -0.00404 -0.00001 -0.00021 -0.00031 -0.00052 -0.00456 D70 -0.00655 0.00000 0.00019 -0.00016 0.00003 -0.00652 D71 3.13633 0.00000 0.00013 0.00007 0.00019 3.13652 D72 -3.14133 -0.00000 0.00010 -0.00019 -0.00009 -3.14142 D73 0.00155 0.00000 0.00004 0.00004 0.00008 0.00163 D74 -3.13757 -0.00001 -0.00098 0.00058 -0.00039 -3.13796 D75 -1.06411 0.00000 -0.00094 0.00058 -0.00036 -1.06447 D76 1.07236 -0.00001 -0.00096 0.00054 -0.00042 1.07194 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.010509 0.001800 NO RMS Displacement 0.002211 0.001200 NO Predicted change in Energy=-3.490573D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010069 -0.056402 -0.026766 2 6 0 0.036627 -0.144418 1.463555 3 6 0 1.160682 -0.053102 2.239836 4 6 0 1.063349 -0.135873 3.688411 5 6 0 2.145512 -0.049011 4.502240 6 6 0 3.454079 0.130820 3.959131 7 6 0 3.590056 0.214253 2.542101 8 6 0 2.507857 0.126055 1.724806 9 1 0 2.661281 0.180885 0.654490 10 1 0 4.579933 0.344125 2.127015 11 7 0 4.549488 0.214750 4.776349 12 8 0 5.713400 0.372224 4.277691 13 8 0 4.411798 0.136055 6.042235 14 1 0 2.034851 -0.113845 5.575697 15 1 0 0.078588 -0.271288 4.123006 16 1 0 -0.914810 -0.296299 1.964041 17 6 0 -1.234847 0.686258 -0.525014 18 6 0 -2.523411 0.157370 -0.368445 19 6 0 -3.639090 0.846392 -0.810867 20 6 0 -3.498408 2.095996 -1.426696 21 6 0 -2.225430 2.637402 -1.594820 22 6 0 -1.112083 1.925031 -1.146037 23 1 0 -0.126838 2.356499 -1.287824 24 1 0 -2.083340 3.596575 -2.072221 25 8 0 -4.656692 2.697090 -1.828566 26 6 0 -4.571087 3.973205 -2.462336 27 1 0 -5.594579 4.260663 -2.690742 28 1 0 -4.123990 4.715515 -1.796389 29 1 0 -3.993419 3.916237 -3.388383 30 1 0 -4.633015 0.432407 -0.689656 31 1 0 -2.653059 -0.811060 0.100350 32 1 0 0.871391 0.474777 -0.396281 33 8 0 0.029393 -1.414628 -0.569905 34 1 0 -0.054518 -1.346952 -1.531183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493648 0.000000 3 C 2.551109 1.369106 0.000000 4 C 3.867956 2.450350 1.454198 0.000000 5 C 5.015823 3.700014 2.467464 1.356813 0.000000 6 C 5.284198 4.240593 2.872189 2.420745 1.428164 7 C 4.430941 3.730786 2.462661 2.796581 2.449114 8 C 3.072661 2.499676 1.453352 2.451724 2.806435 9 H 2.767043 2.765721 2.195420 3.443602 3.888965 10 H 5.085992 4.617411 3.444096 3.877463 3.423836 11 N 6.628198 5.609770 4.241421 3.668749 2.433887 12 O 7.174271 6.357045 5.006095 4.714699 3.599678 13 O 7.511507 6.339172 5.006373 4.102018 2.746250 14 H 5.964276 4.572040 3.449032 2.122770 1.081092 15 H 4.156278 2.662806 2.182856 1.084880 2.113150 16 H 2.199869 1.085720 2.107813 2.629125 3.983614 17 C 1.516534 2.502214 3.732239 4.869347 6.102518 18 C 2.545452 3.162451 4.518846 5.422998 6.750186 19 C 3.820948 4.434592 5.757925 6.581890 7.905219 20 C 4.331412 5.086205 6.306283 7.207994 8.462102 21 C 3.824029 4.712651 5.780066 6.813196 7.968443 22 C 2.528494 3.523085 4.532396 5.687857 6.812621 23 H 2.725067 3.721745 4.461868 5.691341 6.668950 24 H 4.671892 5.566956 6.514419 7.551006 8.625371 25 O 5.693795 6.398396 7.612969 8.436917 9.689693 26 C 6.555350 7.321097 8.436513 9.298552 10.478370 27 H 7.544572 8.268822 9.410246 10.215240 11.411455 28 H 6.544242 7.180315 8.182822 8.973710 10.083654 29 H 6.553579 7.501433 8.602166 9.595389 10.755073 30 H 4.695741 5.174418 6.510344 7.206870 8.551958 31 H 2.751556 3.088228 4.438076 5.209773 6.556191 32 H 1.093464 2.130545 2.703971 4.134543 5.088540 33 O 1.463330 2.397591 3.320876 4.564814 5.662996 34 H 1.982615 3.228443 4.167895 5.473618 6.551868 6 7 8 9 10 6 C 0.000000 7 C 1.425982 0.000000 8 C 2.426431 1.359009 0.000000 9 H 3.398777 2.103999 1.082646 0.000000 10 H 2.160948 1.081212 2.121987 2.424088 0.000000 11 N 1.369238 2.431538 3.672607 4.533895 2.652666 12 O 2.294403 2.746964 4.105280 4.741268 2.431243 13 O 2.292723 3.596153 4.718611 5.665167 3.924349 14 H 2.165030 3.424765 3.887241 4.969663 4.310520 15 H 3.403305 3.881420 3.436654 4.348030 4.962341 16 H 4.821826 4.570409 3.456916 3.838106 5.534339 17 C 6.511688 5.736695 4.402652 4.102005 6.400155 18 C 7.379634 6.771188 5.449434 5.284692 7.531248 19 C 8.577761 7.993907 6.688309 6.502680 8.742756 20 C 9.011444 8.338983 7.063133 6.777961 8.997640 21 C 8.329835 7.536952 6.303236 5.913866 8.088520 22 C 7.080379 6.216047 4.958026 4.530145 6.753605 23 H 6.731058 5.750899 4.581750 4.034784 6.153411 24 H 8.891100 8.057263 6.894999 6.450838 8.521222 25 O 10.289207 9.657953 8.400442 8.127089 10.319802 26 C 10.972804 10.284861 9.079877 8.740906 10.861562 27 H 11.964724 11.318728 10.111455 9.797673 11.919344 28 H 10.562791 9.929268 8.800190 8.521125 10.500497 29 H 11.125671 10.314282 9.098174 8.636128 10.801943 30 H 9.332913 8.838029 7.544238 7.421371 9.634306 31 H 7.285222 6.781585 5.491092 5.434449 7.599868 32 H 5.075253 4.011620 2.701599 2.096234 4.487469 33 O 5.884645 5.001615 3.712437 3.312347 5.574407 34 H 6.681138 5.684358 4.397383 3.806181 6.141685 11 12 13 14 15 11 N 0.000000 12 O 1.275989 0.000000 13 O 1.275781 2.205348 0.000000 14 H 2.659009 3.931005 2.435156 0.000000 15 H 4.544452 5.673547 4.756688 2.441734 0.000000 16 H 6.166750 7.052167 6.722452 4.666674 2.376677 17 C 7.860363 8.452379 8.678484 6.967766 4.924032 18 C 8.746319 9.459270 9.444279 7.495607 5.208385 19 C 9.933216 10.657736 10.596528 8.596736 6.278013 20 C 10.333707 10.971272 11.054305 9.194229 7.014137 21 C 9.610440 10.131260 10.422771 8.782691 6.816341 22 C 8.369774 8.855238 9.240398 7.696877 5.831323 23 H 7.951686 8.307868 8.902772 7.608115 6.018682 24 H 10.116030 10.559686 10.954744 9.445494 7.616766 25 O 11.599167 12.256842 12.277863 10.368279 8.164273 26 C 12.235581 12.812716 12.951590 11.178209 9.110539 27 H 13.229852 13.840137 13.907008 12.069737 9.957437 28 H 11.776544 12.350419 12.460945 10.751822 8.807331 29 H 12.383260 12.866664 13.186130 11.529801 9.515123 30 H 10.688450 11.477215 11.278956 9.165887 6.771713 31 H 8.648349 9.425920 9.279829 7.241687 4.892341 32 H 6.352331 6.730644 7.355522 6.112661 4.648559 33 O 7.188085 7.681143 8.082728 6.594112 4.830430 34 H 7.963715 8.364655 8.916499 7.509577 5.757136 16 17 18 19 20 16 H 0.000000 17 C 2.695039 0.000000 18 C 2.869478 1.401654 0.000000 19 C 4.053093 2.426467 1.383919 0.000000 20 C 4.888267 2.814978 2.414288 1.400195 0.000000 21 C 4.794770 2.435714 2.782687 2.412620 1.393506 22 C 3.826985 1.391150 2.391887 2.767954 2.408848 23 H 4.269996 2.144590 3.380087 3.852769 3.384470 24 H 5.728119 3.403488 3.863243 3.402188 2.161217 25 O 6.111132 4.177525 3.623951 2.344420 1.365443 26 C 7.154708 5.068307 4.810193 3.656901 2.397312 27 H 8.020795 6.039372 5.626914 4.360632 3.267649 28 H 7.039741 5.118442 5.037615 4.022001 2.718438 29 H 7.474740 5.122633 5.040837 4.024063 2.721494 30 H 4.625816 3.411612 2.151570 1.083496 2.144316 31 H 2.599968 2.155080 1.083713 2.133008 3.390791 32 H 3.058790 2.120739 3.409721 4.544714 4.773390 33 O 2.926271 2.452354 3.004757 4.316022 5.050144 34 H 3.749742 2.557244 3.116147 4.263657 4.870851 21 22 23 24 25 21 C 0.000000 22 C 1.395858 0.000000 23 H 2.139449 1.084885 0.000000 24 H 1.080793 2.143645 2.445602 0.000000 25 O 2.443201 3.691365 4.574711 2.736893 0.000000 26 C 2.835323 4.229937 4.872840 2.546159 1.427397 27 H 3.897074 5.285268 5.957367 3.626622 2.016864 28 H 2.822005 4.157083 4.669135 2.343579 2.087785 29 H 2.824548 4.158739 4.668574 2.341553 2.087889 30 H 3.387889 3.851386 4.936149 4.292353 2.535048 31 H 3.866311 3.378504 4.282785 4.946908 4.476872 32 H 3.962795 2.568957 2.309152 4.613548 6.127790 33 O 4.749066 3.576062 3.842032 5.642052 6.360019 34 H 4.537840 3.460153 3.712143 5.370968 6.133736 26 27 28 29 30 26 C 0.000000 27 H 1.087354 0.000000 28 H 1.092888 1.780279 0.000000 29 H 1.092936 1.780182 1.786152 0.000000 30 H 3.960238 4.425437 4.452974 4.453009 0.000000 31 H 5.756335 6.493467 6.025304 6.026207 2.467904 32 H 6.791770 7.836214 6.700596 6.668035 5.512382 33 O 7.333107 8.266556 7.505565 7.248790 5.016366 34 H 7.040633 7.967572 7.306466 6.831200 4.983666 31 32 33 34 31 H 0.000000 32 H 3.784411 0.000000 33 O 2.830032 2.075803 0.000000 34 H 3.114722 2.337522 0.967304 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742017 1.160464 -0.506409 2 6 0 -0.226138 0.750502 0.554530 3 6 0 -1.535609 0.402742 0.357555 4 6 0 -2.367657 0.002260 1.480943 5 6 0 -3.669304 -0.353531 1.339274 6 6 0 -4.290857 -0.349325 0.053465 7 6 0 -3.507345 0.039935 -1.072595 8 6 0 -2.203839 0.398132 -0.933058 9 1 0 -1.652334 0.699656 -1.814561 10 1 0 -3.976268 0.050336 -2.046773 11 7 0 -5.605280 -0.703526 -0.093661 12 8 0 -6.149111 -0.692292 -1.247902 13 8 0 -6.293815 -1.047268 0.923874 14 1 0 -4.257390 -0.646838 2.197694 15 1 0 -1.915788 -0.009385 2.467170 16 1 0 0.156445 0.732463 1.570450 17 6 0 2.139586 0.629669 -0.251588 18 6 0 2.906689 1.082616 0.830551 19 6 0 4.175486 0.583507 1.067776 20 6 0 4.718871 -0.392752 0.223857 21 6 0 3.973418 -0.853622 -0.859544 22 6 0 2.697397 -0.334571 -1.084886 23 1 0 2.130304 -0.699150 -1.934864 24 1 0 4.367493 -1.601572 -1.532886 25 8 0 5.975972 -0.822104 0.539747 26 6 0 6.577964 -1.817210 -0.287799 27 1 0 7.557928 -2.008521 0.142794 28 1 0 5.992281 -2.739909 -0.285242 29 1 0 6.694475 -1.459726 -1.314025 30 1 0 4.765598 0.938429 1.904293 31 1 0 2.506420 1.842094 1.491922 32 1 0 0.415084 0.777540 -1.477052 33 8 0 0.748508 2.621701 -0.584382 34 1 0 1.416209 2.876076 -1.236414 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0036543 0.1047124 0.1031355 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1383.5029919712 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.06D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 6.74D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237266/Gau-2859778.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.001574 0.000006 0.000040 Ang= 0.18 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 21886203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 30. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2587 2137. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 30. Iteration 1 A^-1*A deviation from orthogonality is 8.97D-14 for 1450 1401. Error on total polarization charges = 0.02461 SCF Done: E(RB3LYP) = -935.977733246 A.U. after 10 cycles NFock= 10 Conv=0.26D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005476 -0.000017422 -0.000008981 2 6 -0.000007861 -0.000026479 -0.000011757 3 6 -0.000000211 0.000018434 0.000006601 4 6 0.000000007 -0.000004147 -0.000008000 5 6 0.000009456 0.000002112 -0.000000397 6 6 -0.000005053 -0.000000899 0.000012999 7 6 -0.000002596 -0.000007265 -0.000004399 8 6 0.000009358 -0.000011432 0.000003667 9 1 0.000005048 0.000006607 0.000003540 10 1 0.000003638 0.000006292 0.000000168 11 7 0.000021203 -0.000001862 -0.000018158 12 8 -0.000014874 -0.000005604 -0.000007793 13 8 -0.000020041 -0.000002516 0.000026711 14 1 -0.000000751 0.000000918 -0.000007514 15 1 0.000000608 0.000003151 0.000002300 16 1 0.000002625 0.000004894 0.000003895 17 6 0.000000727 0.000007210 -0.000005877 18 6 0.000001252 -0.000000071 0.000001592 19 6 0.000000946 -0.000004002 -0.000000407 20 6 -0.000003973 0.000006131 0.000000507 21 6 0.000006336 -0.000001676 0.000000506 22 6 -0.000001052 -0.000001513 -0.000000297 23 1 0.000001938 0.000001113 -0.000000181 24 1 -0.000002011 -0.000001300 -0.000000092 25 8 -0.000001241 0.000000932 -0.000000006 26 6 0.000001600 0.000002348 -0.000003406 27 1 0.000000773 -0.000001185 0.000001307 28 1 0.000001097 0.000001802 0.000000250 29 1 -0.000000400 0.000001059 0.000000776 30 1 0.000000155 -0.000000214 -0.000000359 31 1 -0.000003201 0.000001962 0.000001605 32 1 -0.000003749 0.000001114 0.000001694 33 8 -0.000007343 0.000014552 0.000005571 34 1 0.000002115 0.000006954 0.000003935 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026711 RMS 0.000007345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041866 RMS 0.000008339 Search for a local minimum. Step number 21 out of a maximum of 177 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -4.94D-07 DEPred=-3.49D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.04D-02 DXMaxT set to 2.09D-01 ITU= 0 1 1 -1 1 1 1 1 1 0 1 -1 0 1 0 0 -1 -1 1 1 ITU= 0 Eigenvalues --- 0.00141 0.00189 0.00362 0.00372 0.01219 Eigenvalues --- 0.01247 0.01358 0.01467 0.01499 0.01546 Eigenvalues --- 0.01839 0.01924 0.01962 0.01983 0.02079 Eigenvalues --- 0.02116 0.02144 0.02170 0.02172 0.02185 Eigenvalues --- 0.02197 0.02207 0.02239 0.02285 0.02316 Eigenvalues --- 0.02456 0.06053 0.06210 0.08236 0.09876 Eigenvalues --- 0.10292 0.10926 0.14847 0.15604 0.15932 Eigenvalues --- 0.15992 0.15996 0.16000 0.16001 0.16014 Eigenvalues --- 0.16042 0.16081 0.16096 0.16683 0.16924 Eigenvalues --- 0.18538 0.19447 0.21764 0.22020 0.22055 Eigenvalues --- 0.22636 0.23033 0.23049 0.23850 0.24453 Eigenvalues --- 0.24904 0.24951 0.26205 0.26635 0.28726 Eigenvalues --- 0.29214 0.31015 0.32651 0.33233 0.33715 Eigenvalues --- 0.34367 0.34804 0.34872 0.34941 0.35079 Eigenvalues --- 0.35186 0.35229 0.35319 0.35362 0.35414 Eigenvalues --- 0.35498 0.35610 0.35819 0.35853 0.38508 Eigenvalues --- 0.40569 0.41040 0.42020 0.42404 0.44497 Eigenvalues --- 0.44968 0.45795 0.46335 0.46759 0.47147 Eigenvalues --- 0.47463 0.48678 0.50005 0.52242 0.53671 Eigenvalues --- 0.68213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-8.87704060D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.08731 -0.01401 -0.19621 0.04296 0.07394 RFO-DIIS coefs: 0.00600 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00146459 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82259 -0.00000 -0.00001 -0.00001 -0.00001 2.82257 R2 2.86583 0.00000 -0.00002 0.00002 -0.00000 2.86583 R3 2.06635 -0.00000 -0.00000 -0.00000 -0.00001 2.06634 R4 2.76529 -0.00002 0.00003 -0.00005 -0.00001 2.76528 R5 2.58724 0.00001 0.00001 0.00002 0.00002 2.58726 R6 2.05171 -0.00000 -0.00001 -0.00000 -0.00001 2.05170 R7 2.74804 -0.00001 -0.00002 0.00001 -0.00002 2.74802 R8 2.74644 0.00001 -0.00003 0.00004 0.00002 2.74646 R9 2.56401 -0.00001 0.00001 -0.00002 -0.00001 2.56400 R10 2.05013 -0.00000 -0.00000 0.00000 -0.00000 2.05012 R11 2.69884 -0.00002 -0.00003 -0.00000 -0.00004 2.69880 R12 2.04297 -0.00001 -0.00001 -0.00001 -0.00002 2.04295 R13 2.69472 0.00001 0.00000 0.00001 0.00001 2.69473 R14 2.58748 -0.00001 -0.00004 0.00000 -0.00004 2.58744 R15 2.56815 0.00000 0.00000 -0.00000 0.00000 2.56816 R16 2.04320 0.00000 -0.00001 0.00002 0.00001 2.04320 R17 2.04590 -0.00000 -0.00000 0.00000 -0.00000 2.04590 R18 2.41127 -0.00001 0.00000 -0.00000 0.00000 2.41127 R19 2.41088 0.00003 0.00007 -0.00000 0.00007 2.41095 R20 2.64874 0.00000 0.00002 0.00000 0.00002 2.64877 R21 2.62889 -0.00000 0.00001 -0.00001 -0.00001 2.62889 R22 2.61523 -0.00000 0.00000 -0.00002 -0.00002 2.61521 R23 2.04792 -0.00000 0.00001 -0.00000 0.00000 2.04792 R24 2.64599 0.00000 -0.00003 0.00003 0.00001 2.64599 R25 2.04751 0.00000 -0.00001 0.00001 -0.00000 2.04751 R26 2.63335 0.00001 -0.00002 0.00002 -0.00000 2.63334 R27 2.58031 0.00000 0.00002 -0.00001 0.00001 2.58033 R28 2.63779 0.00000 0.00001 0.00001 0.00002 2.63781 R29 2.04240 -0.00000 -0.00001 -0.00000 -0.00001 2.04240 R30 2.05014 0.00000 -0.00000 0.00000 0.00000 2.05014 R31 2.69739 0.00000 0.00008 -0.00006 0.00003 2.69742 R32 2.05480 -0.00000 -0.00000 -0.00000 -0.00000 2.05480 R33 2.06526 0.00000 -0.00002 0.00002 -0.00000 2.06525 R34 2.06535 -0.00000 -0.00002 0.00001 -0.00001 2.06534 R35 1.82794 -0.00000 0.00000 -0.00001 -0.00001 1.82793 A1 1.96267 -0.00001 0.00010 -0.00006 0.00003 1.96270 A2 1.91835 0.00001 -0.00004 0.00005 0.00001 1.91836 A3 1.89104 0.00001 0.00006 -0.00004 0.00002 1.89106 A4 1.87771 0.00001 0.00001 0.00003 0.00004 1.87775 A5 1.93304 -0.00000 -0.00014 0.00002 -0.00011 1.93293 A6 1.87939 0.00000 0.00000 0.00001 0.00001 1.87940 A7 2.19873 0.00004 -0.00003 0.00014 0.00010 2.19883 A8 2.02728 -0.00001 0.00005 -0.00005 0.00001 2.02728 A9 2.05718 -0.00003 -0.00002 -0.00009 -0.00011 2.05707 A10 2.10140 -0.00004 -0.00000 -0.00009 -0.00010 2.10131 A11 2.17526 0.00004 0.00002 0.00010 0.00012 2.17538 A12 2.00652 -0.00001 -0.00002 -0.00000 -0.00002 2.00649 A13 2.14178 0.00001 0.00003 -0.00000 0.00003 2.14181 A14 2.05658 -0.00000 0.00001 -0.00000 0.00001 2.05659 A15 2.08482 -0.00001 -0.00004 0.00000 -0.00004 2.08478 A16 2.10685 0.00000 0.00000 0.00000 0.00001 2.10686 A17 2.10609 -0.00000 -0.00012 0.00007 -0.00005 2.10604 A18 2.07024 -0.00000 0.00012 -0.00008 0.00004 2.07028 A19 2.06308 0.00000 -0.00003 0.00002 -0.00001 2.06306 A20 2.11037 -0.00001 0.00007 -0.00006 0.00002 2.11038 A21 2.10973 0.00001 -0.00004 0.00004 -0.00000 2.10973 A22 2.11517 -0.00000 0.00003 -0.00002 0.00001 2.11518 A23 2.06670 -0.00000 0.00001 -0.00001 -0.00000 2.06670 A24 2.10130 0.00000 -0.00004 0.00003 -0.00001 2.10129 A25 2.13296 -0.00000 -0.00000 0.00000 -0.00000 2.13296 A26 2.08053 0.00001 0.00004 -0.00000 0.00004 2.08057 A27 2.06964 -0.00000 -0.00004 0.00000 -0.00004 2.06959 A28 2.09909 -0.00001 0.00003 -0.00007 -0.00004 2.09905 A29 2.09681 -0.00001 -0.00001 -0.00001 -0.00003 2.09678 A30 2.08728 0.00002 -0.00002 0.00008 0.00006 2.08735 A31 2.11879 -0.00002 -0.00010 0.00002 -0.00009 2.11870 A32 2.10769 0.00002 0.00010 -0.00000 0.00010 2.10778 A33 2.05668 -0.00000 0.00000 -0.00001 -0.00001 2.05668 A34 2.11479 0.00000 -0.00000 0.00002 0.00002 2.11480 A35 2.08920 0.00000 -0.00004 0.00005 0.00001 2.08921 A36 2.07917 -0.00000 0.00004 -0.00007 -0.00003 2.07915 A37 2.09895 -0.00000 -0.00002 0.00001 -0.00001 2.09894 A38 2.11010 -0.00000 -0.00004 0.00002 -0.00001 2.11008 A39 2.07414 0.00000 0.00006 -0.00004 0.00002 2.07417 A40 2.08470 -0.00000 0.00004 -0.00004 0.00000 2.08470 A41 2.02315 -0.00000 -0.00004 0.00001 -0.00003 2.02312 A42 2.17532 0.00001 -0.00000 0.00003 0.00003 2.17535 A43 2.08467 0.00000 -0.00002 0.00002 0.00001 2.08467 A44 2.11553 -0.00000 -0.00000 -0.00002 -0.00002 2.11551 A45 2.08297 0.00000 0.00002 -0.00001 0.00001 2.08298 A46 2.12655 -0.00000 -0.00001 0.00000 -0.00001 2.12654 A47 2.08591 0.00000 -0.00003 0.00003 -0.00001 2.08590 A48 2.07073 0.00000 0.00004 -0.00003 0.00001 2.07074 A49 2.06390 0.00001 0.00000 0.00003 0.00003 2.06394 A50 1.84747 -0.00000 0.00002 -0.00005 -0.00003 1.84744 A51 1.94037 0.00000 -0.00004 0.00004 -0.00000 1.94036 A52 1.94046 0.00000 -0.00006 0.00005 -0.00001 1.94045 A53 1.91082 0.00000 0.00002 -0.00002 0.00001 1.91082 A54 1.91060 0.00000 0.00002 -0.00001 0.00001 1.91061 A55 1.91291 0.00000 0.00004 -0.00001 0.00003 1.91293 A56 1.87714 -0.00001 -0.00001 -0.00006 -0.00008 1.87707 D1 -2.48484 -0.00000 -0.00006 0.00004 -0.00002 -2.48485 D2 0.65849 -0.00001 -0.00023 -0.00010 -0.00033 0.65816 D3 -0.39345 -0.00000 -0.00002 0.00007 0.00006 -0.39340 D4 2.74987 -0.00001 -0.00018 -0.00007 -0.00025 2.74962 D5 1.65589 0.00000 0.00000 0.00008 0.00009 1.65597 D6 -1.48398 0.00000 -0.00016 -0.00006 -0.00022 -1.48420 D7 -1.17531 0.00001 0.00165 0.00010 0.00175 -1.17356 D8 1.95788 0.00001 0.00196 0.00002 0.00198 1.95986 D9 2.99307 0.00000 0.00163 0.00006 0.00169 2.99476 D10 -0.15692 0.00000 0.00195 -0.00002 0.00192 -0.15500 D11 0.94335 0.00000 0.00170 0.00002 0.00172 0.94507 D12 -2.20664 0.00000 0.00201 -0.00007 0.00195 -2.20469 D13 3.08379 -0.00001 0.00021 0.00002 0.00023 3.08401 D14 0.92344 0.00001 0.00013 0.00011 0.00024 0.92369 D15 -1.12525 0.00000 0.00020 0.00006 0.00025 -1.12499 D16 3.12534 -0.00000 -0.00027 0.00003 -0.00024 3.12510 D17 -0.01764 -0.00001 -0.00033 -0.00005 -0.00038 -0.01802 D18 -0.01801 -0.00000 -0.00010 0.00017 0.00007 -0.01793 D19 3.12220 -0.00000 -0.00016 0.00009 -0.00007 3.12213 D20 -3.13965 -0.00000 -0.00019 -0.00008 -0.00027 -3.13992 D21 0.00037 -0.00000 -0.00029 -0.00001 -0.00029 0.00008 D22 0.00320 -0.00000 -0.00014 -0.00000 -0.00014 0.00306 D23 -3.13996 -0.00000 -0.00023 0.00007 -0.00017 -3.14013 D24 3.13844 0.00001 0.00023 0.00008 0.00031 3.13875 D25 -0.01509 0.00001 0.00021 0.00018 0.00039 -0.01469 D26 -0.00447 0.00000 0.00017 -0.00000 0.00017 -0.00430 D27 3.12518 0.00000 0.00016 0.00010 0.00026 3.12544 D28 -0.00035 -0.00000 0.00002 -0.00004 -0.00002 -0.00037 D29 3.14050 -0.00000 -0.00000 0.00003 0.00003 3.14053 D30 -3.14035 -0.00000 0.00011 -0.00011 0.00000 -3.14035 D31 0.00050 0.00000 0.00009 -0.00003 0.00006 0.00056 D32 -0.00149 0.00000 0.00008 0.00008 0.00016 -0.00133 D33 -3.13795 0.00000 0.00010 0.00005 0.00015 -3.13779 D34 3.14083 0.00000 0.00010 0.00001 0.00011 3.14094 D35 0.00438 0.00000 0.00012 -0.00002 0.00010 0.00448 D36 0.00022 -0.00000 -0.00005 -0.00008 -0.00013 0.00009 D37 -3.13495 -0.00000 -0.00015 -0.00009 -0.00024 -3.13519 D38 3.13668 -0.00000 -0.00007 -0.00006 -0.00012 3.13655 D39 0.00150 -0.00000 -0.00017 -0.00006 -0.00022 0.00128 D40 3.13863 -0.00000 -0.00007 -0.00013 -0.00020 3.13843 D41 -0.00317 -0.00000 -0.00011 -0.00009 -0.00020 -0.00337 D42 0.00231 -0.00000 -0.00005 -0.00016 -0.00021 0.00210 D43 -3.13949 -0.00000 -0.00009 -0.00012 -0.00021 -3.13970 D44 0.00290 -0.00000 -0.00008 0.00005 -0.00004 0.00286 D45 -3.12683 -0.00000 -0.00007 -0.00006 -0.00012 -3.12696 D46 3.13795 0.00000 0.00002 0.00005 0.00007 3.13801 D47 0.00822 0.00000 0.00003 -0.00005 -0.00002 0.00819 D48 3.12819 -0.00000 0.00031 -0.00009 0.00022 3.12841 D49 -0.02113 0.00000 0.00031 -0.00004 0.00027 -0.02086 D50 -0.00524 -0.00000 0.00000 -0.00001 -0.00001 -0.00525 D51 3.12863 0.00000 -0.00000 0.00004 0.00004 3.12867 D52 -3.12425 0.00000 -0.00035 0.00010 -0.00025 -3.12450 D53 0.01588 0.00000 -0.00037 0.00015 -0.00022 0.01566 D54 0.00924 -0.00000 -0.00004 0.00002 -0.00002 0.00921 D55 -3.13382 -0.00000 -0.00007 0.00007 0.00000 -3.13382 D56 -0.00139 -0.00000 0.00005 -0.00005 0.00000 -0.00138 D57 3.13911 0.00000 0.00006 -0.00003 0.00003 3.13914 D58 -3.13530 -0.00000 0.00005 -0.00009 -0.00004 -3.13534 D59 0.00519 -0.00000 0.00007 -0.00008 -0.00002 0.00518 D60 0.00425 0.00000 -0.00006 0.00009 0.00003 0.00428 D61 -3.14157 0.00000 0.00001 -0.00001 -0.00001 -3.14157 D62 -3.13627 0.00000 -0.00007 0.00008 0.00000 -3.13626 D63 0.00111 -0.00000 -0.00001 -0.00003 -0.00003 0.00107 D64 -0.00039 -0.00000 0.00002 -0.00008 -0.00005 -0.00044 D65 3.13438 -0.00000 0.00008 -0.00011 -0.00003 3.13435 D66 -3.13737 -0.00000 -0.00005 0.00004 -0.00002 -3.13738 D67 -0.00260 -0.00000 0.00001 -0.00000 0.00001 -0.00259 D68 3.14150 0.00000 -0.00015 0.00021 0.00006 3.14156 D69 -0.00456 0.00000 -0.00008 0.00010 0.00002 -0.00454 D70 -0.00652 0.00000 0.00003 0.00002 0.00005 -0.00647 D71 3.13652 0.00000 0.00006 -0.00003 0.00003 3.13655 D72 -3.14142 0.00000 -0.00003 0.00006 0.00003 -3.14139 D73 0.00163 0.00000 -0.00000 0.00001 0.00001 0.00163 D74 -3.13796 0.00000 -0.00013 0.00010 -0.00003 -3.13799 D75 -1.06447 -0.00000 -0.00011 0.00007 -0.00004 -1.06451 D76 1.07194 0.00000 -0.00014 0.00012 -0.00002 1.07192 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005915 0.001800 NO RMS Displacement 0.001465 0.001200 NO Predicted change in Energy=-4.369533D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009611 -0.055386 -0.026985 2 6 0 0.037114 -0.144193 1.463281 3 6 0 1.161072 -0.052970 2.239734 4 6 0 1.063445 -0.136289 3.688247 5 6 0 2.145435 -0.049867 4.502347 6 6 0 3.454130 0.130000 3.959613 7 6 0 3.590400 0.214146 2.542648 8 6 0 2.508368 0.126423 1.725077 9 1 0 2.662053 0.181912 0.654833 10 1 0 4.580363 0.344271 2.127834 11 7 0 4.549379 0.213309 4.777073 12 8 0 5.713422 0.370606 4.278663 13 8 0 4.411370 0.134201 6.042936 14 1 0 2.034483 -0.115141 5.575737 15 1 0 0.078587 -0.271739 4.122608 16 1 0 -0.914307 -0.296339 1.963708 17 6 0 -1.234614 0.687140 -0.524878 18 6 0 -2.523145 0.158612 -0.366717 19 6 0 -3.639074 0.847294 -0.809010 20 6 0 -3.498698 2.096201 -1.426326 21 6 0 -2.225774 2.637223 -1.596082 22 6 0 -1.112163 1.925205 -1.147364 23 1 0 -0.126964 2.356371 -1.290399 24 1 0 -2.083942 3.595835 -2.074677 25 8 0 -4.657239 2.696987 -1.827940 26 6 0 -4.572036 3.972373 -2.463263 27 1 0 -5.595698 4.259625 -2.691158 28 1 0 -4.124347 4.715412 -1.798534 29 1 0 -3.995134 3.914268 -3.389711 30 1 0 -4.632954 0.433578 -0.686526 31 1 0 -2.652587 -0.809263 0.103280 32 1 0 0.871709 0.476209 -0.396226 33 8 0 0.030142 -1.413294 -0.570876 34 1 0 -0.053586 -1.345016 -1.532124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493640 0.000000 3 C 2.551180 1.369118 0.000000 4 C 3.867938 2.450284 1.454188 0.000000 5 C 5.015885 3.699978 2.467468 1.356809 0.000000 6 C 5.284396 4.240620 2.872208 2.420729 1.428144 7 C 4.431223 3.730855 2.462670 2.796552 2.449091 8 C 3.072945 2.499773 1.453362 2.451705 2.806426 9 H 2.767486 2.765907 2.195456 3.443603 3.888956 10 H 5.086338 4.617504 3.444108 3.877440 3.423819 11 N 6.628391 5.609774 4.241418 3.668719 2.433862 12 O 7.174481 6.357033 5.006050 4.714638 3.599633 13 O 7.511655 6.339153 5.006378 4.101991 2.746226 14 H 5.964259 4.571939 3.449004 2.122729 1.081081 15 H 4.156165 2.662707 2.182853 1.084879 2.113123 16 H 2.199862 1.085715 2.107751 2.628907 3.983398 17 C 1.516534 2.502235 3.732312 4.869244 6.102533 18 C 2.545401 3.161567 4.517943 5.421561 6.748843 19 C 3.820916 4.434039 5.757318 6.580763 7.904173 20 C 4.331421 5.086370 6.306535 7.208052 8.462329 21 C 3.824080 4.713452 5.781120 6.814357 7.969865 22 C 2.528559 3.524019 4.533564 5.689127 6.814109 23 H 2.725172 3.723237 4.463833 5.693623 6.671558 24 H 4.671970 5.568108 6.515983 7.552886 8.627631 25 O 5.693807 6.398545 7.613210 8.436942 9.689897 26 C 6.555457 7.321757 8.437422 9.299507 10.479626 27 H 7.544634 8.269313 9.410957 10.215921 11.412422 28 H 6.544459 7.181430 8.184175 8.975352 10.085591 29 H 6.553661 7.502110 8.603260 9.596548 10.756651 30 H 4.695676 5.173492 6.509259 7.205022 8.550127 31 H 2.751476 3.086488 4.436260 5.207089 6.553585 32 H 1.093461 2.130543 2.704080 4.134590 5.088728 33 O 1.463322 2.397595 3.320996 4.564930 5.663125 34 H 1.982555 3.228413 4.167936 5.473669 6.551942 6 7 8 9 10 6 C 0.000000 7 C 1.425988 0.000000 8 C 2.426444 1.359011 0.000000 9 H 3.398772 2.103975 1.082645 0.000000 10 H 2.160955 1.081217 2.121989 2.424048 0.000000 11 N 1.369215 2.431522 3.672595 4.533856 2.652655 12 O 2.294358 2.746898 4.105216 4.741160 2.431168 13 O 2.292719 3.596165 4.718621 5.665160 3.924374 14 H 2.165028 3.424753 3.887223 4.969646 4.310522 15 H 3.403271 3.881390 3.436644 4.348053 4.962316 16 H 4.821685 4.570355 3.456931 3.838259 5.534322 17 C 6.511943 5.737090 4.403024 4.102559 6.400657 18 C 7.378738 6.770740 5.449106 5.284921 7.531075 19 C 8.577169 7.993734 6.688220 6.503059 8.742839 20 C 9.011998 8.339676 7.063724 6.778686 8.998474 21 C 8.331460 7.538452 6.304468 5.914899 8.090036 22 C 7.082020 6.217556 4.959312 4.531191 6.755082 23 H 6.733766 5.753275 4.583747 4.036189 6.155632 24 H 8.893532 8.059383 6.896684 6.452098 8.523305 25 O 10.289777 9.658679 8.401050 8.127841 10.320693 26 C 10.974358 10.286339 9.081060 8.741977 10.863136 27 H 11.966033 11.320027 10.112486 9.798666 11.920776 28 H 10.564827 9.930990 8.801565 8.522139 10.502153 29 H 11.127659 10.316206 9.099690 8.637532 10.804043 30 H 9.331650 8.837378 7.543782 7.421570 9.633992 31 H 7.283235 6.780322 5.490099 5.434339 7.599015 32 H 5.075638 4.012099 2.702023 2.096823 4.488029 33 O 5.884793 5.001802 3.712645 3.312703 5.574638 34 H 6.681237 5.684487 4.397511 3.806441 6.141863 11 12 13 14 15 11 N 0.000000 12 O 1.275989 0.000000 13 O 1.275819 2.205422 0.000000 14 H 2.659031 3.931022 2.435167 0.000000 15 H 4.544401 5.673475 4.756623 2.441646 0.000000 16 H 6.166574 7.051994 6.722225 4.666363 2.376403 17 C 7.860648 8.452775 8.678656 6.967651 4.923725 18 C 8.745408 9.458622 9.443079 7.493976 5.206558 19 C 9.932624 10.657430 10.595627 8.595378 6.276471 20 C 10.334360 10.972134 11.054795 9.194292 7.013899 21 C 9.612240 10.133164 10.424557 8.784092 6.817298 22 C 8.371535 8.857040 9.242160 7.698342 5.832414 23 H 7.954566 8.310706 8.905747 7.610785 6.020786 24 H 10.118740 10.562477 10.957538 9.447835 7.618464 25 O 11.599856 12.257783 12.278364 10.368300 8.163969 26 C 12.237371 12.814716 12.953323 11.179418 9.111228 27 H 13.231392 13.841931 13.908448 12.070617 9.957820 28 H 11.778839 12.352787 12.463330 10.753850 8.808873 29 H 12.385563 12.869249 13.188368 11.531335 9.515923 30 H 10.687126 11.476260 11.277193 9.163610 6.769332 31 H 8.646289 9.424224 9.277344 7.238661 4.889093 32 H 6.352747 6.731116 7.355881 6.112780 4.648476 33 O 7.188178 7.681145 8.082847 6.594197 4.830557 34 H 7.963771 8.364627 8.916584 7.509615 5.757203 16 17 18 19 20 16 H 0.000000 17 C 2.694975 0.000000 18 C 2.868139 1.401666 0.000000 19 C 4.052186 2.426480 1.383908 0.000000 20 C 4.888318 2.814984 2.414276 1.400199 0.000000 21 C 4.795605 2.435713 2.782674 2.412622 1.393504 22 C 3.827946 1.391147 2.391889 2.767970 2.408860 23 H 4.271533 2.144585 3.380091 3.852787 3.384487 24 H 5.729364 3.403489 3.863227 3.402179 2.161201 25 O 6.111148 4.177537 3.623931 2.344407 1.365450 26 C 7.155344 5.068380 4.810222 3.656924 2.397355 27 H 8.021222 6.039410 5.626892 4.360604 3.267662 28 H 7.041055 5.118567 5.037695 4.022063 2.718500 29 H 7.475279 5.122704 5.040853 4.024069 2.721524 30 H 4.624376 3.411618 2.151552 1.083494 2.144332 31 H 2.597287 2.155099 1.083714 2.132982 3.390771 32 H 3.058754 2.120764 3.409806 4.544806 4.773462 33 O 2.926378 2.452253 3.005303 4.316261 5.049858 34 H 3.749854 2.557152 3.117337 4.264368 4.870519 21 22 23 24 25 21 C 0.000000 22 C 1.395868 0.000000 23 H 2.139468 1.084887 0.000000 24 H 1.080790 2.143657 2.445634 0.000000 25 O 2.443225 3.691394 4.574752 2.736907 0.000000 26 C 2.835414 4.230037 4.872960 2.546250 1.427412 27 H 3.897149 5.285348 5.957478 3.626719 2.016852 28 H 2.822133 4.157226 4.669298 2.343706 2.087793 29 H 2.824639 4.158848 4.668714 2.341660 2.087890 30 H 3.387898 3.851401 4.936166 4.292352 2.535042 31 H 3.866299 3.378511 4.282797 4.946892 4.476833 32 H 3.962832 2.568958 2.309091 4.613582 6.127881 33 O 4.748357 3.575301 3.840934 5.641112 6.359729 34 H 4.536597 3.458753 3.709997 5.369237 6.133425 26 27 28 29 30 26 C 0.000000 27 H 1.087352 0.000000 28 H 1.092886 1.780279 0.000000 29 H 1.092931 1.780183 1.786162 0.000000 30 H 3.960250 4.425389 4.453016 4.453002 0.000000 31 H 5.756342 6.493414 6.025364 6.026207 2.467853 32 H 6.791919 7.836345 6.700588 6.668386 5.512477 33 O 7.332570 8.266056 7.505196 7.247869 5.016849 34 H 7.039746 7.966829 7.305535 6.829824 4.984880 31 32 33 34 31 H 0.000000 32 H 3.784522 0.000000 33 O 2.831320 2.075804 0.000000 34 H 3.117111 2.337370 0.967301 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742048 1.160644 -0.504810 2 6 0 -0.226287 0.749168 0.555368 3 6 0 -1.535757 0.401691 0.357809 4 6 0 -2.367689 -0.000642 1.480609 5 6 0 -3.669416 -0.355968 1.338550 6 6 0 -4.291209 -0.349369 0.052888 7 6 0 -3.507776 0.041584 -1.072648 8 6 0 -2.204174 0.399290 -0.932723 9 1 0 -1.652748 0.702030 -1.813857 10 1 0 -3.976815 0.053589 -2.046757 11 7 0 -5.605743 -0.702917 -0.094612 12 8 0 -6.149792 -0.689306 -1.248723 13 8 0 -6.294136 -1.048416 0.922472 14 1 0 -4.257357 -0.650657 2.196582 15 1 0 -1.915672 -0.014135 2.466743 16 1 0 0.156199 0.729370 1.571286 17 6 0 2.139587 0.629502 -0.250550 18 6 0 2.905647 1.079458 0.833590 19 6 0 4.174522 0.580293 1.070217 20 6 0 4.719066 -0.393025 0.223647 21 6 0 3.974692 -0.850866 -0.861777 22 6 0 2.698542 -0.331817 -1.086447 23 1 0 2.132280 -0.694027 -1.937993 24 1 0 4.369703 -1.596468 -1.537166 25 8 0 5.976168 -0.822670 0.539169 26 6 0 6.579427 -1.814809 -0.291037 27 1 0 7.559155 -2.006861 0.139756 28 1 0 5.994307 -2.737865 -0.291841 29 1 0 6.696541 -1.454010 -1.316028 30 1 0 4.763784 0.932899 1.908309 31 1 0 2.504475 1.836616 1.497072 32 1 0 0.415250 0.779181 -1.476071 33 8 0 0.748683 2.621987 -0.580610 34 1 0 1.416371 2.877190 -1.232327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0041450 0.1046926 0.1031272 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1383.4861893041 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.06D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 6.74D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237266/Gau-2859778.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000939 0.000014 -0.000018 Ang= -0.11 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 21870000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1830. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 993 190. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 3.85D-14 for 1451 1402. Error on total polarization charges = 0.02462 SCF Done: E(RB3LYP) = -935.977733247 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004185 -0.000004980 0.000000623 2 6 0.000000670 -0.000005356 -0.000002098 3 6 -0.000004578 0.000001863 0.000000095 4 6 0.000000017 -0.000002384 -0.000000252 5 6 -0.000002928 -0.000002037 0.000000572 6 6 -0.000005967 0.000000150 -0.000001381 7 6 -0.000002566 -0.000004737 -0.000003862 8 6 0.000001587 -0.000001444 -0.000000269 9 1 -0.000001713 0.000002582 -0.000001372 10 1 0.000000229 0.000001644 0.000001510 11 7 0.000015375 -0.000001238 0.000000795 12 8 -0.000011648 -0.000002878 0.000010034 13 8 -0.000001168 -0.000001538 -0.000002789 14 1 0.000002803 0.000001341 0.000000193 15 1 -0.000000853 0.000000571 0.000000070 16 1 0.000001626 0.000003161 0.000003287 17 6 -0.000001787 0.000004493 -0.000002033 18 6 -0.000000788 0.000003087 -0.000002504 19 6 0.000005050 -0.000008102 0.000004302 20 6 -0.000007892 0.000008106 -0.000009895 21 6 -0.000000090 0.000001029 0.000003114 22 6 0.000001307 -0.000004065 0.000002286 23 1 0.000000343 0.000001614 -0.000000665 24 1 -0.000000451 0.000001628 -0.000000442 25 8 0.000006008 0.000003179 0.000000881 26 6 0.000001793 -0.000008307 0.000003631 27 1 0.000000451 0.000001364 -0.000000128 28 1 0.000002625 0.000002963 0.000000500 29 1 0.000001205 0.000002535 -0.000000917 30 1 -0.000001211 0.000001393 -0.000001500 31 1 -0.000003943 0.000002032 -0.000000169 32 1 0.000001440 0.000001058 -0.000000925 33 8 0.000000594 0.000002265 -0.000001799 34 1 0.000000274 -0.000000989 0.000001105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015375 RMS 0.000003666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013889 RMS 0.000002535 Search for a local minimum. Step number 22 out of a maximum of 177 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 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.31D-09 DEPred=-4.37D-08 R= 3.00D-02 Trust test= 3.00D-02 RLast= 4.72D-03 DXMaxT set to 1.05D-01 ITU= -1 0 1 1 -1 1 1 1 1 1 0 1 -1 0 1 0 0 -1 -1 1 ITU= 1 0 Eigenvalues --- 0.00149 0.00186 0.00355 0.00376 0.01132 Eigenvalues --- 0.01226 0.01353 0.01460 0.01488 0.01540 Eigenvalues --- 0.01842 0.01934 0.01962 0.01982 0.02084 Eigenvalues --- 0.02124 0.02145 0.02171 0.02184 0.02187 Eigenvalues --- 0.02204 0.02209 0.02242 0.02303 0.02318 Eigenvalues --- 0.02467 0.06055 0.06257 0.08239 0.09886 Eigenvalues --- 0.10292 0.10911 0.15129 0.15637 0.15927 Eigenvalues --- 0.15994 0.15999 0.16000 0.16004 0.16015 Eigenvalues --- 0.16048 0.16062 0.16205 0.16692 0.16936 Eigenvalues --- 0.18586 0.19384 0.21839 0.22011 0.22149 Eigenvalues --- 0.22637 0.23042 0.23060 0.24036 0.24574 Eigenvalues --- 0.24889 0.25149 0.26604 0.26909 0.28944 Eigenvalues --- 0.29665 0.31044 0.32217 0.33139 0.33785 Eigenvalues --- 0.34670 0.34817 0.34868 0.34971 0.35082 Eigenvalues --- 0.35190 0.35319 0.35349 0.35410 0.35467 Eigenvalues --- 0.35552 0.35631 0.35816 0.36091 0.38588 Eigenvalues --- 0.40250 0.41105 0.41985 0.42414 0.44447 Eigenvalues --- 0.45031 0.45640 0.46021 0.46745 0.46807 Eigenvalues --- 0.47359 0.48852 0.50104 0.52419 0.53609 Eigenvalues --- 0.68660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.33633416D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.05402 0.05724 -0.18624 0.11901 -0.03799 RFO-DIIS coefs: -0.00604 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00035346 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82257 0.00000 0.00001 -0.00000 0.00000 2.82257 R2 2.86583 0.00001 0.00002 -0.00000 0.00002 2.86585 R3 2.06634 0.00000 0.00000 0.00000 0.00000 2.06635 R4 2.76528 -0.00000 -0.00003 0.00000 -0.00002 2.76525 R5 2.58726 -0.00000 -0.00001 0.00000 -0.00001 2.58725 R6 2.05170 -0.00000 -0.00000 0.00000 0.00000 2.05171 R7 2.74802 0.00000 0.00000 -0.00000 0.00000 2.74802 R8 2.74646 0.00000 -0.00000 0.00001 0.00000 2.74646 R9 2.56400 -0.00000 0.00000 -0.00000 -0.00000 2.56399 R10 2.05012 0.00000 0.00000 -0.00000 0.00000 2.05012 R11 2.69880 -0.00000 -0.00000 -0.00001 -0.00001 2.69879 R12 2.04295 -0.00000 0.00000 -0.00001 -0.00000 2.04294 R13 2.69473 0.00000 0.00001 -0.00000 0.00001 2.69473 R14 2.58744 0.00001 0.00001 0.00000 0.00001 2.58745 R15 2.56816 0.00000 -0.00000 0.00000 0.00000 2.56816 R16 2.04320 0.00000 -0.00000 0.00000 0.00000 2.04321 R17 2.04590 0.00000 0.00000 0.00000 0.00000 2.04591 R18 2.41127 -0.00001 0.00000 -0.00002 -0.00002 2.41125 R19 2.41095 -0.00000 -0.00001 0.00001 0.00000 2.41095 R20 2.64877 0.00000 -0.00000 0.00001 0.00000 2.64877 R21 2.62889 -0.00000 0.00000 -0.00001 -0.00000 2.62888 R22 2.61521 -0.00000 0.00001 -0.00001 -0.00000 2.61520 R23 2.04792 -0.00000 -0.00000 0.00000 -0.00000 2.04792 R24 2.64599 0.00000 -0.00001 0.00001 0.00001 2.64600 R25 2.04751 0.00000 -0.00000 0.00000 0.00000 2.04751 R26 2.63334 -0.00000 0.00000 -0.00000 0.00000 2.63334 R27 2.58033 -0.00001 -0.00001 -0.00001 -0.00002 2.58031 R28 2.63781 0.00000 -0.00000 0.00000 0.00000 2.63781 R29 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R30 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R31 2.69742 -0.00001 0.00000 -0.00001 -0.00001 2.69740 R32 2.05480 0.00000 -0.00000 0.00000 0.00000 2.05480 R33 2.06525 0.00000 -0.00000 0.00001 0.00001 2.06526 R34 2.06534 0.00000 -0.00000 0.00000 0.00000 2.06534 R35 1.82793 -0.00000 -0.00000 -0.00000 -0.00000 1.82793 A1 1.96270 -0.00000 -0.00002 -0.00003 -0.00004 1.96266 A2 1.91836 0.00000 -0.00002 0.00002 0.00001 1.91837 A3 1.89106 0.00000 0.00001 0.00000 0.00001 1.89107 A4 1.87775 0.00000 0.00000 -0.00001 -0.00001 1.87774 A5 1.93293 0.00000 0.00002 0.00000 0.00002 1.93295 A6 1.87940 -0.00000 0.00001 0.00001 0.00001 1.87942 A7 2.19883 0.00000 0.00000 0.00002 0.00003 2.19886 A8 2.02728 0.00000 -0.00001 0.00001 0.00000 2.02729 A9 2.05707 -0.00000 0.00000 -0.00003 -0.00003 2.05704 A10 2.10131 -0.00000 0.00000 -0.00002 -0.00001 2.10129 A11 2.17538 0.00000 -0.00001 0.00002 0.00001 2.17540 A12 2.00649 0.00000 0.00000 0.00000 0.00000 2.00649 A13 2.14181 -0.00000 0.00000 -0.00000 -0.00000 2.14181 A14 2.05659 0.00000 0.00000 -0.00000 0.00000 2.05660 A15 2.08478 -0.00000 -0.00000 0.00000 -0.00000 2.08478 A16 2.10686 0.00000 0.00000 -0.00000 0.00000 2.10686 A17 2.10604 0.00000 -0.00001 0.00003 0.00002 2.10606 A18 2.07028 -0.00000 0.00001 -0.00003 -0.00002 2.07026 A19 2.06306 0.00000 -0.00001 0.00001 0.00000 2.06306 A20 2.11038 -0.00001 -0.00000 -0.00002 -0.00002 2.11036 A21 2.10973 0.00001 0.00001 0.00001 0.00002 2.10975 A22 2.11518 -0.00000 0.00000 -0.00001 -0.00000 2.11518 A23 2.06670 -0.00000 0.00000 -0.00001 -0.00000 2.06670 A24 2.10129 0.00000 -0.00001 0.00001 0.00000 2.10129 A25 2.13296 -0.00000 -0.00000 -0.00000 -0.00000 2.13296 A26 2.08057 -0.00000 0.00000 -0.00000 -0.00000 2.08056 A27 2.06959 0.00000 0.00000 0.00001 0.00001 2.06960 A28 2.09905 0.00001 0.00004 -0.00002 0.00002 2.09907 A29 2.09678 -0.00000 -0.00002 0.00001 -0.00001 2.09677 A30 2.08735 -0.00000 -0.00002 0.00002 -0.00001 2.08734 A31 2.11870 0.00000 -0.00001 0.00001 0.00000 2.11870 A32 2.10778 -0.00000 0.00001 -0.00001 -0.00000 2.10778 A33 2.05668 -0.00000 0.00000 -0.00000 -0.00000 2.05667 A34 2.11480 0.00000 -0.00000 0.00000 0.00000 2.11481 A35 2.08921 0.00000 -0.00001 0.00003 0.00002 2.08923 A36 2.07915 -0.00000 0.00001 -0.00003 -0.00002 2.07913 A37 2.09894 -0.00000 -0.00000 0.00000 0.00000 2.09894 A38 2.11008 0.00000 -0.00000 0.00001 0.00000 2.11009 A39 2.07417 -0.00000 0.00001 -0.00001 -0.00001 2.07416 A40 2.08470 -0.00000 0.00000 -0.00001 -0.00001 2.08470 A41 2.02312 0.00000 0.00000 0.00001 0.00001 2.02313 A42 2.17535 -0.00000 -0.00000 0.00000 -0.00000 2.17535 A43 2.08467 0.00000 0.00000 0.00001 0.00001 2.08468 A44 2.11551 -0.00000 -0.00000 -0.00001 -0.00001 2.11550 A45 2.08298 0.00000 0.00000 0.00000 0.00000 2.08298 A46 2.12654 0.00000 -0.00000 0.00000 -0.00000 2.12654 A47 2.08590 0.00000 -0.00000 0.00001 0.00001 2.08591 A48 2.07074 -0.00000 0.00000 -0.00001 -0.00001 2.07073 A49 2.06394 -0.00001 -0.00000 -0.00000 -0.00001 2.06393 A50 1.84744 -0.00000 -0.00001 0.00001 0.00001 1.84745 A51 1.94036 0.00000 -0.00000 0.00001 0.00000 1.94037 A52 1.94045 0.00000 0.00000 0.00000 0.00001 1.94046 A53 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A54 1.91061 -0.00000 0.00000 -0.00001 -0.00000 1.91061 A55 1.91293 -0.00000 0.00001 -0.00002 -0.00001 1.91292 A56 1.87707 0.00000 0.00001 0.00000 0.00002 1.87708 D1 -2.48485 0.00000 0.00024 -0.00000 0.00024 -2.48461 D2 0.65816 0.00000 0.00016 -0.00004 0.00012 0.65828 D3 -0.39340 0.00000 0.00022 -0.00001 0.00021 -0.39319 D4 2.74962 -0.00000 0.00014 -0.00006 0.00008 2.74970 D5 1.65597 0.00000 0.00022 0.00001 0.00023 1.65621 D6 -1.48420 -0.00000 0.00014 -0.00003 0.00011 -1.48409 D7 -1.17356 -0.00000 -0.00027 0.00004 -0.00023 -1.17379 D8 1.95986 -0.00000 -0.00028 -0.00004 -0.00032 1.95954 D9 2.99476 0.00000 -0.00024 0.00003 -0.00020 2.99455 D10 -0.15500 -0.00000 -0.00025 -0.00005 -0.00030 -0.15530 D11 0.94507 -0.00000 -0.00026 0.00003 -0.00023 0.94483 D12 -2.20469 -0.00000 -0.00027 -0.00005 -0.00032 -2.20502 D13 3.08401 -0.00000 0.00008 -0.00008 -0.00000 3.08401 D14 0.92369 0.00000 0.00008 -0.00005 0.00003 0.92372 D15 -1.12499 -0.00000 0.00006 -0.00004 0.00002 -1.12498 D16 3.12510 0.00000 -0.00002 -0.00001 -0.00003 3.12508 D17 -0.01802 0.00000 -0.00003 -0.00000 -0.00003 -0.01805 D18 -0.01793 0.00000 0.00007 0.00003 0.00010 -0.01783 D19 3.12213 0.00000 0.00006 0.00004 0.00010 3.12223 D20 -3.13992 -0.00000 -0.00008 -0.00001 -0.00009 -3.14001 D21 0.00008 -0.00000 -0.00007 -0.00004 -0.00011 -0.00003 D22 0.00306 -0.00000 -0.00007 -0.00002 -0.00009 0.00297 D23 -3.14013 -0.00000 -0.00007 -0.00005 -0.00011 -3.14024 D24 3.13875 0.00000 0.00008 0.00002 0.00010 3.13885 D25 -0.01469 0.00000 0.00007 0.00009 0.00016 -0.01454 D26 -0.00430 0.00000 0.00007 0.00003 0.00010 -0.00420 D27 3.12544 0.00000 0.00006 0.00010 0.00016 3.12560 D28 -0.00037 -0.00000 -0.00000 0.00001 0.00001 -0.00036 D29 3.14053 -0.00000 -0.00000 -0.00002 -0.00003 3.14051 D30 -3.14035 0.00000 -0.00001 0.00004 0.00003 -3.14032 D31 0.00056 -0.00000 -0.00001 0.00000 -0.00000 0.00055 D32 -0.00133 0.00000 0.00008 -0.00001 0.00007 -0.00126 D33 -3.13779 0.00000 0.00008 -0.00000 0.00007 -3.13772 D34 3.14094 0.00000 0.00008 0.00002 0.00010 3.14104 D35 0.00448 0.00000 0.00007 0.00003 0.00011 0.00458 D36 0.00009 -0.00000 -0.00008 0.00002 -0.00006 0.00003 D37 -3.13519 -0.00000 -0.00006 -0.00006 -0.00013 -3.13531 D38 3.13655 -0.00000 -0.00007 0.00001 -0.00006 3.13649 D39 0.00128 -0.00000 -0.00006 -0.00007 -0.00013 0.00115 D40 3.13843 0.00000 0.00001 -0.00002 -0.00000 3.13842 D41 -0.00337 0.00000 0.00001 -0.00001 -0.00000 -0.00337 D42 0.00210 0.00000 0.00001 -0.00001 0.00000 0.00210 D43 -3.13970 0.00000 -0.00000 0.00000 0.00000 -3.13969 D44 0.00286 -0.00000 0.00000 -0.00003 -0.00003 0.00283 D45 -3.12696 -0.00000 0.00001 -0.00010 -0.00009 -3.12704 D46 3.13801 0.00000 -0.00002 0.00006 0.00004 3.13805 D47 0.00819 -0.00000 -0.00001 -0.00001 -0.00001 0.00818 D48 3.12841 -0.00000 -0.00002 -0.00006 -0.00007 3.12834 D49 -0.02086 0.00000 -0.00003 -0.00002 -0.00005 -0.02091 D50 -0.00525 0.00000 -0.00001 0.00002 0.00002 -0.00523 D51 3.12867 0.00000 -0.00002 0.00006 0.00004 3.12871 D52 -3.12450 0.00000 0.00003 0.00007 0.00010 -3.12440 D53 0.01566 0.00000 0.00000 0.00007 0.00007 0.01573 D54 0.00921 0.00000 0.00002 -0.00001 0.00001 0.00922 D55 -3.13382 -0.00000 -0.00001 -0.00001 -0.00002 -3.13384 D56 -0.00138 -0.00000 -0.00001 -0.00001 -0.00002 -0.00140 D57 3.13914 0.00000 0.00000 0.00001 0.00001 3.13914 D58 -3.13534 -0.00000 0.00001 -0.00005 -0.00004 -3.13539 D59 0.00518 -0.00000 0.00002 -0.00003 -0.00002 0.00516 D60 0.00428 0.00000 0.00001 -0.00001 -0.00000 0.00427 D61 -3.14157 0.00000 0.00001 0.00007 0.00008 -3.14149 D62 -3.13626 -0.00000 -0.00000 -0.00003 -0.00003 -3.13629 D63 0.00107 0.00000 0.00000 0.00005 0.00005 0.00113 D64 -0.00044 0.00000 0.00000 0.00003 0.00003 -0.00041 D65 3.13435 0.00000 -0.00000 0.00002 0.00002 3.13437 D66 -3.13738 -0.00000 -0.00000 -0.00006 -0.00006 -3.13744 D67 -0.00259 -0.00000 -0.00001 -0.00006 -0.00007 -0.00266 D68 3.14156 -0.00000 -0.00007 -0.00007 -0.00014 3.14142 D69 -0.00454 0.00000 -0.00006 0.00001 -0.00005 -0.00459 D70 -0.00647 -0.00000 -0.00001 -0.00002 -0.00003 -0.00650 D71 3.13655 -0.00000 0.00001 -0.00001 -0.00001 3.13655 D72 -3.14139 -0.00000 -0.00001 -0.00001 -0.00002 -3.14141 D73 0.00163 -0.00000 0.00001 -0.00001 0.00000 0.00164 D74 -3.13799 0.00000 0.00003 0.00010 0.00014 -3.13785 D75 -1.06451 0.00000 0.00003 0.00011 0.00014 -1.06437 D76 1.07192 0.00000 0.00003 0.00010 0.00013 1.07205 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001266 0.001800 YES RMS Displacement 0.000353 0.001200 YES Predicted change in Energy=-3.412162D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4936 -DE/DX = 0.0 ! ! R2 R(1,17) 1.5165 -DE/DX = 0.0 ! ! R3 R(1,32) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,33) 1.4633 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3691 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0857 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4542 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4534 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3568 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0849 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4281 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0811 -DE/DX = 0.0 ! ! R13 R(6,7) 1.426 -DE/DX = 0.0 ! ! R14 R(6,11) 1.3692 -DE/DX = 0.0 ! ! R15 R(7,8) 1.359 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0812 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0826 -DE/DX = 0.0 ! ! R18 R(11,12) 1.276 -DE/DX = 0.0 ! ! R19 R(11,13) 1.2758 -DE/DX = 0.0 ! ! R20 R(17,18) 1.4017 -DE/DX = 0.0 ! ! R21 R(17,22) 1.3911 -DE/DX = 0.0 ! ! R22 R(18,19) 1.3839 -DE/DX = 0.0 ! ! R23 R(18,31) 1.0837 -DE/DX = 0.0 ! ! R24 R(19,20) 1.4002 -DE/DX = 0.0 ! ! R25 R(19,30) 1.0835 -DE/DX = 0.0 ! ! R26 R(20,21) 1.3935 -DE/DX = 0.0 ! ! R27 R(20,25) 1.3655 -DE/DX = 0.0 ! ! R28 R(21,22) 1.3959 -DE/DX = 0.0 ! ! R29 R(21,24) 1.0808 -DE/DX = 0.0 ! ! R30 R(22,23) 1.0849 -DE/DX = 0.0 ! ! R31 R(25,26) 1.4274 -DE/DX = 0.0 ! ! R32 R(26,27) 1.0874 -DE/DX = 0.0 ! ! R33 R(26,28) 1.0929 -DE/DX = 0.0 ! ! R34 R(26,29) 1.0929 -DE/DX = 0.0 ! ! R35 R(33,34) 0.9673 -DE/DX = 0.0 ! ! A1 A(2,1,17) 112.4544 -DE/DX = 0.0 ! ! A2 A(2,1,32) 109.914 -DE/DX = 0.0 ! ! A3 A(2,1,33) 108.3499 -DE/DX = 0.0 ! ! A4 A(17,1,32) 107.5871 -DE/DX = 0.0 ! ! A5 A(17,1,33) 110.7485 -DE/DX = 0.0 ! ! A6 A(32,1,33) 107.6818 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.9839 -DE/DX = 0.0 ! ! A8 A(1,2,16) 116.1547 -DE/DX = 0.0 ! ! A9 A(3,2,16) 117.8613 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.3961 -DE/DX = 0.0 ! ! A11 A(2,3,8) 124.6403 -DE/DX = 0.0 ! ! A12 A(4,3,8) 114.9635 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.7165 -DE/DX = 0.0 ! ! A14 A(3,4,15) 117.8341 -DE/DX = 0.0 ! ! A15 A(5,4,15) 119.4493 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.7142 -DE/DX = 0.0 ! ! A17 A(4,5,14) 120.6674 -DE/DX = 0.0 ! ! A18 A(6,5,14) 118.6184 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.2047 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.9161 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.8785 -DE/DX = 0.0 ! ! A22 A(6,7,8) 121.191 -DE/DX = 0.0 ! ! A23 A(6,7,10) 118.4131 -DE/DX = 0.0 ! ! A24 A(8,7,10) 120.395 -DE/DX = 0.0 ! ! A25 A(3,8,7) 122.2097 -DE/DX = 0.0 ! ! A26 A(3,8,9) 119.2078 -DE/DX = 0.0 ! ! A27 A(7,8,9) 118.5791 -DE/DX = 0.0 ! ! A28 A(6,11,12) 120.2669 -DE/DX = 0.0 ! ! A29 A(6,11,13) 120.1369 -DE/DX = 0.0 ! ! A30 A(12,11,13) 119.5963 -DE/DX = 0.0 ! ! A31 A(1,17,18) 121.3926 -DE/DX = 0.0 ! ! A32 A(1,17,22) 120.767 -DE/DX = 0.0 ! ! A33 A(18,17,22) 117.8388 -DE/DX = 0.0 ! ! A34 A(17,18,19) 121.1693 -DE/DX = 0.0 ! ! A35 A(17,18,31) 119.703 -DE/DX = 0.0 ! ! A36 A(19,18,31) 119.1262 -DE/DX = 0.0 ! ! A37 A(18,19,20) 120.2602 -DE/DX = 0.0 ! ! A38 A(18,19,30) 120.8988 -DE/DX = 0.0 ! ! A39 A(20,19,30) 118.8409 -DE/DX = 0.0 ! ! A40 A(19,20,21) 119.4446 -DE/DX = 0.0 ! ! A41 A(19,20,25) 115.9165 -DE/DX = 0.0 ! ! A42 A(21,20,25) 124.6384 -DE/DX = 0.0 ! ! A43 A(20,21,22) 119.4431 -DE/DX = 0.0 ! ! A44 A(20,21,24) 121.2099 -DE/DX = 0.0 ! ! A45 A(22,21,24) 119.3459 -DE/DX = 0.0 ! ! A46 A(17,22,21) 121.842 -DE/DX = 0.0 ! ! A47 A(17,22,23) 119.5133 -DE/DX = 0.0 ! ! A48 A(21,22,23) 118.6447 -DE/DX = 0.0 ! ! A49 A(20,25,26) 118.255 -DE/DX = 0.0 ! ! A50 A(25,26,27) 105.8507 -DE/DX = 0.0 ! ! A51 A(25,26,28) 111.1746 -DE/DX = 0.0 ! ! A52 A(25,26,29) 111.1797 -DE/DX = 0.0 ! ! A53 A(27,26,28) 109.4821 -DE/DX = 0.0 ! ! A54 A(27,26,29) 109.4701 -DE/DX = 0.0 ! ! A55 A(28,26,29) 109.603 -DE/DX = 0.0 ! ! A56 A(1,33,34) 107.5479 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -142.3717 -DE/DX = 0.0 ! ! D2 D(17,1,2,16) 37.7098 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) -22.5399 -DE/DX = 0.0 ! ! D4 D(32,1,2,16) 157.5416 -DE/DX = 0.0 ! ! D5 D(33,1,2,3) 94.8804 -DE/DX = 0.0 ! ! D6 D(33,1,2,16) -85.0381 -DE/DX = 0.0 ! ! D7 D(2,1,17,18) -67.2401 -DE/DX = 0.0 ! ! D8 D(2,1,17,22) 112.292 -DE/DX = 0.0 ! ! D9 D(32,1,17,18) 171.587 -DE/DX = 0.0 ! ! D10 D(32,1,17,22) -8.8809 -DE/DX = 0.0 ! ! D11 D(33,1,17,18) 54.1482 -DE/DX = 0.0 ! ! D12 D(33,1,17,22) -126.3196 -DE/DX = 0.0 ! ! D13 D(2,1,33,34) 176.701 -DE/DX = 0.0 ! ! D14 D(17,1,33,34) 52.9233 -DE/DX = 0.0 ! ! D15 D(32,1,33,34) -64.4574 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 179.0552 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -1.0324 -DE/DX = 0.0 ! ! D18 D(16,2,3,4) -1.0275 -DE/DX = 0.0 ! ! D19 D(16,2,3,8) 178.8848 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -179.9044 -DE/DX = 0.0 ! ! D21 D(2,3,4,15) 0.0045 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 0.1751 -DE/DX = 0.0 ! ! D23 D(8,3,4,15) -179.9159 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) 179.8369 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) -0.8419 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) -0.2465 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 179.0747 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -0.0211 -DE/DX = 0.0 ! ! D29 D(3,4,5,14) 179.9393 -DE/DX = 0.0 ! ! D30 D(15,4,5,6) -179.9286 -DE/DX = 0.0 ! ! D31 D(15,4,5,14) 0.0318 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.0762 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) -179.7824 -DE/DX = 0.0 ! ! D34 D(14,5,6,7) 179.9626 -DE/DX = 0.0 ! ! D35 D(14,5,6,11) 0.2565 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) 0.005 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) -179.633 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) 179.7112 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) 0.0732 -DE/DX = 0.0 ! ! D40 D(5,6,11,12) 179.8186 -DE/DX = 0.0 ! ! D41 D(5,6,11,13) -0.1931 -DE/DX = 0.0 ! ! D42 D(7,6,11,12) 0.1203 -DE/DX = 0.0 ! ! D43 D(7,6,11,13) -179.8913 -DE/DX = 0.0 ! ! D44 D(6,7,8,3) 0.1639 -DE/DX = 0.0 ! ! D45 D(6,7,8,9) -179.1614 -DE/DX = 0.0 ! ! D46 D(10,7,8,3) 179.7948 -DE/DX = 0.0 ! ! D47 D(10,7,8,9) 0.4695 -DE/DX = 0.0 ! ! D48 D(1,17,18,19) 179.2446 -DE/DX = 0.0 ! ! D49 D(1,17,18,31) -1.1952 -DE/DX = 0.0 ! ! D50 D(22,17,18,19) -0.3007 -DE/DX = 0.0 ! ! D51 D(22,17,18,31) 179.2594 -DE/DX = 0.0 ! ! D52 D(1,17,22,21) -179.0204 -DE/DX = 0.0 ! ! D53 D(1,17,22,23) 0.8971 -DE/DX = 0.0 ! ! D54 D(18,17,22,21) 0.5279 -DE/DX = 0.0 ! ! D55 D(18,17,22,23) -179.5545 -DE/DX = 0.0 ! ! D56 D(17,18,19,20) -0.0792 -DE/DX = 0.0 ! ! D57 D(17,18,19,30) 179.8592 -DE/DX = 0.0 ! ! D58 D(31,18,19,20) -179.6418 -DE/DX = 0.0 ! ! D59 D(31,18,19,30) 0.2966 -DE/DX = 0.0 ! ! D60 D(18,19,20,21) 0.245 -DE/DX = 0.0 ! ! D61 D(18,19,20,25) -179.9988 -DE/DX = 0.0 ! ! D62 D(30,19,20,21) -179.6947 -DE/DX = 0.0 ! ! D63 D(30,19,20,25) 0.0615 -DE/DX = 0.0 ! ! D64 D(19,20,21,22) -0.0253 -DE/DX = 0.0 ! ! D65 D(19,20,21,24) 179.5851 -DE/DX = 0.0 ! ! D66 D(25,20,21,22) -179.7587 -DE/DX = 0.0 ! ! D67 D(25,20,21,24) -0.1484 -DE/DX = 0.0 ! ! D68 D(19,20,25,26) 179.9982 -DE/DX = 0.0 ! ! D69 D(21,20,25,26) -0.2599 -DE/DX = 0.0 ! ! D70 D(20,21,22,17) -0.3705 -DE/DX = 0.0 ! ! D71 D(20,21,22,23) 179.7113 -DE/DX = 0.0 ! ! D72 D(24,21,22,17) -179.9882 -DE/DX = 0.0 ! ! D73 D(24,21,22,23) 0.0936 -DE/DX = 0.0 ! ! D74 D(20,25,26,27) -179.7936 -DE/DX = 0.0 ! ! D75 D(20,25,26,28) -60.9918 -DE/DX = 0.0 ! ! D76 D(20,25,26,29) 61.4164 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009611 -0.055386 -0.026985 2 6 0 0.037114 -0.144193 1.463281 3 6 0 1.161072 -0.052970 2.239734 4 6 0 1.063445 -0.136289 3.688247 5 6 0 2.145435 -0.049867 4.502347 6 6 0 3.454130 0.130000 3.959613 7 6 0 3.590400 0.214146 2.542648 8 6 0 2.508368 0.126423 1.725077 9 1 0 2.662053 0.181912 0.654833 10 1 0 4.580363 0.344271 2.127834 11 7 0 4.549379 0.213309 4.777073 12 8 0 5.713422 0.370606 4.278663 13 8 0 4.411370 0.134201 6.042936 14 1 0 2.034483 -0.115141 5.575737 15 1 0 0.078587 -0.271739 4.122608 16 1 0 -0.914307 -0.296339 1.963708 17 6 0 -1.234614 0.687140 -0.524878 18 6 0 -2.523145 0.158612 -0.366717 19 6 0 -3.639074 0.847294 -0.809010 20 6 0 -3.498698 2.096201 -1.426326 21 6 0 -2.225774 2.637223 -1.596082 22 6 0 -1.112163 1.925205 -1.147364 23 1 0 -0.126964 2.356371 -1.290399 24 1 0 -2.083942 3.595835 -2.074677 25 8 0 -4.657239 2.696987 -1.827940 26 6 0 -4.572036 3.972373 -2.463263 27 1 0 -5.595698 4.259625 -2.691158 28 1 0 -4.124347 4.715412 -1.798534 29 1 0 -3.995134 3.914268 -3.389711 30 1 0 -4.632954 0.433578 -0.686526 31 1 0 -2.652587 -0.809263 0.103280 32 1 0 0.871709 0.476209 -0.396226 33 8 0 0.030142 -1.413294 -0.570876 34 1 0 -0.053586 -1.345016 -1.532124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493640 0.000000 3 C 2.551180 1.369118 0.000000 4 C 3.867938 2.450284 1.454188 0.000000 5 C 5.015885 3.699978 2.467468 1.356809 0.000000 6 C 5.284396 4.240620 2.872208 2.420729 1.428144 7 C 4.431223 3.730855 2.462670 2.796552 2.449091 8 C 3.072945 2.499773 1.453362 2.451705 2.806426 9 H 2.767486 2.765907 2.195456 3.443603 3.888956 10 H 5.086338 4.617504 3.444108 3.877440 3.423819 11 N 6.628391 5.609774 4.241418 3.668719 2.433862 12 O 7.174481 6.357033 5.006050 4.714638 3.599633 13 O 7.511655 6.339153 5.006378 4.101991 2.746226 14 H 5.964259 4.571939 3.449004 2.122729 1.081081 15 H 4.156165 2.662707 2.182853 1.084879 2.113123 16 H 2.199862 1.085715 2.107751 2.628907 3.983398 17 C 1.516534 2.502235 3.732312 4.869244 6.102533 18 C 2.545401 3.161567 4.517943 5.421561 6.748843 19 C 3.820916 4.434039 5.757318 6.580763 7.904173 20 C 4.331421 5.086370 6.306535 7.208052 8.462329 21 C 3.824080 4.713452 5.781120 6.814357 7.969865 22 C 2.528559 3.524019 4.533564 5.689127 6.814109 23 H 2.725172 3.723237 4.463833 5.693623 6.671558 24 H 4.671970 5.568108 6.515983 7.552886 8.627631 25 O 5.693807 6.398545 7.613210 8.436942 9.689897 26 C 6.555457 7.321757 8.437422 9.299507 10.479626 27 H 7.544634 8.269313 9.410957 10.215921 11.412422 28 H 6.544459 7.181430 8.184175 8.975352 10.085591 29 H 6.553661 7.502110 8.603260 9.596548 10.756651 30 H 4.695676 5.173492 6.509259 7.205022 8.550127 31 H 2.751476 3.086488 4.436260 5.207089 6.553585 32 H 1.093461 2.130543 2.704080 4.134590 5.088728 33 O 1.463322 2.397595 3.320996 4.564930 5.663125 34 H 1.982555 3.228413 4.167936 5.473669 6.551942 6 7 8 9 10 6 C 0.000000 7 C 1.425988 0.000000 8 C 2.426444 1.359011 0.000000 9 H 3.398772 2.103975 1.082645 0.000000 10 H 2.160955 1.081217 2.121989 2.424048 0.000000 11 N 1.369215 2.431522 3.672595 4.533856 2.652655 12 O 2.294358 2.746898 4.105216 4.741160 2.431168 13 O 2.292719 3.596165 4.718621 5.665160 3.924374 14 H 2.165028 3.424753 3.887223 4.969646 4.310522 15 H 3.403271 3.881390 3.436644 4.348053 4.962316 16 H 4.821685 4.570355 3.456931 3.838259 5.534322 17 C 6.511943 5.737090 4.403024 4.102559 6.400657 18 C 7.378738 6.770740 5.449106 5.284921 7.531075 19 C 8.577169 7.993734 6.688220 6.503059 8.742839 20 C 9.011998 8.339676 7.063724 6.778686 8.998474 21 C 8.331460 7.538452 6.304468 5.914899 8.090036 22 C 7.082020 6.217556 4.959312 4.531191 6.755082 23 H 6.733766 5.753275 4.583747 4.036189 6.155632 24 H 8.893532 8.059383 6.896684 6.452098 8.523305 25 O 10.289777 9.658679 8.401050 8.127841 10.320693 26 C 10.974358 10.286339 9.081060 8.741977 10.863136 27 H 11.966033 11.320027 10.112486 9.798666 11.920776 28 H 10.564827 9.930990 8.801565 8.522139 10.502153 29 H 11.127659 10.316206 9.099690 8.637532 10.804043 30 H 9.331650 8.837378 7.543782 7.421570 9.633992 31 H 7.283235 6.780322 5.490099 5.434339 7.599015 32 H 5.075638 4.012099 2.702023 2.096823 4.488029 33 O 5.884793 5.001802 3.712645 3.312703 5.574638 34 H 6.681237 5.684487 4.397511 3.806441 6.141863 11 12 13 14 15 11 N 0.000000 12 O 1.275989 0.000000 13 O 1.275819 2.205422 0.000000 14 H 2.659031 3.931022 2.435167 0.000000 15 H 4.544401 5.673475 4.756623 2.441646 0.000000 16 H 6.166574 7.051994 6.722225 4.666363 2.376403 17 C 7.860648 8.452775 8.678656 6.967651 4.923725 18 C 8.745408 9.458622 9.443079 7.493976 5.206558 19 C 9.932624 10.657430 10.595627 8.595378 6.276471 20 C 10.334360 10.972134 11.054795 9.194292 7.013899 21 C 9.612240 10.133164 10.424557 8.784092 6.817298 22 C 8.371535 8.857040 9.242160 7.698342 5.832414 23 H 7.954566 8.310706 8.905747 7.610785 6.020786 24 H 10.118740 10.562477 10.957538 9.447835 7.618464 25 O 11.599856 12.257783 12.278364 10.368300 8.163969 26 C 12.237371 12.814716 12.953323 11.179418 9.111228 27 H 13.231392 13.841931 13.908448 12.070617 9.957820 28 H 11.778839 12.352787 12.463330 10.753850 8.808873 29 H 12.385563 12.869249 13.188368 11.531335 9.515923 30 H 10.687126 11.476260 11.277193 9.163610 6.769332 31 H 8.646289 9.424224 9.277344 7.238661 4.889093 32 H 6.352747 6.731116 7.355881 6.112780 4.648476 33 O 7.188178 7.681145 8.082847 6.594197 4.830557 34 H 7.963771 8.364627 8.916584 7.509615 5.757203 16 17 18 19 20 16 H 0.000000 17 C 2.694975 0.000000 18 C 2.868139 1.401666 0.000000 19 C 4.052186 2.426480 1.383908 0.000000 20 C 4.888318 2.814984 2.414276 1.400199 0.000000 21 C 4.795605 2.435713 2.782674 2.412622 1.393504 22 C 3.827946 1.391147 2.391889 2.767970 2.408860 23 H 4.271533 2.144585 3.380091 3.852787 3.384487 24 H 5.729364 3.403489 3.863227 3.402179 2.161201 25 O 6.111148 4.177537 3.623931 2.344407 1.365450 26 C 7.155344 5.068380 4.810222 3.656924 2.397355 27 H 8.021222 6.039410 5.626892 4.360604 3.267662 28 H 7.041055 5.118567 5.037695 4.022063 2.718500 29 H 7.475279 5.122704 5.040853 4.024069 2.721524 30 H 4.624376 3.411618 2.151552 1.083494 2.144332 31 H 2.597287 2.155099 1.083714 2.132982 3.390771 32 H 3.058754 2.120764 3.409806 4.544806 4.773462 33 O 2.926378 2.452253 3.005303 4.316261 5.049858 34 H 3.749854 2.557152 3.117337 4.264368 4.870519 21 22 23 24 25 21 C 0.000000 22 C 1.395868 0.000000 23 H 2.139468 1.084887 0.000000 24 H 1.080790 2.143657 2.445634 0.000000 25 O 2.443225 3.691394 4.574752 2.736907 0.000000 26 C 2.835414 4.230037 4.872960 2.546250 1.427412 27 H 3.897149 5.285348 5.957478 3.626719 2.016852 28 H 2.822133 4.157226 4.669298 2.343706 2.087793 29 H 2.824639 4.158848 4.668714 2.341660 2.087890 30 H 3.387898 3.851401 4.936166 4.292352 2.535042 31 H 3.866299 3.378511 4.282797 4.946892 4.476833 32 H 3.962832 2.568958 2.309091 4.613582 6.127881 33 O 4.748357 3.575301 3.840934 5.641112 6.359729 34 H 4.536597 3.458753 3.709997 5.369237 6.133425 26 27 28 29 30 26 C 0.000000 27 H 1.087352 0.000000 28 H 1.092886 1.780279 0.000000 29 H 1.092931 1.780183 1.786162 0.000000 30 H 3.960250 4.425389 4.453016 4.453002 0.000000 31 H 5.756342 6.493414 6.025364 6.026207 2.467853 32 H 6.791919 7.836345 6.700588 6.668386 5.512477 33 O 7.332570 8.266056 7.505196 7.247869 5.016849 34 H 7.039746 7.966829 7.305535 6.829824 4.984880 31 32 33 34 31 H 0.000000 32 H 3.784522 0.000000 33 O 2.831320 2.075804 0.000000 34 H 3.117111 2.337370 0.967301 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742048 1.160644 -0.504810 2 6 0 -0.226287 0.749168 0.555368 3 6 0 -1.535757 0.401691 0.357809 4 6 0 -2.367689 -0.000642 1.480609 5 6 0 -3.669416 -0.355968 1.338550 6 6 0 -4.291209 -0.349369 0.052888 7 6 0 -3.507776 0.041584 -1.072648 8 6 0 -2.204174 0.399290 -0.932723 9 1 0 -1.652748 0.702030 -1.813857 10 1 0 -3.976815 0.053589 -2.046757 11 7 0 -5.605743 -0.702917 -0.094612 12 8 0 -6.149792 -0.689306 -1.248723 13 8 0 -6.294136 -1.048416 0.922472 14 1 0 -4.257357 -0.650657 2.196582 15 1 0 -1.915672 -0.014135 2.466743 16 1 0 0.156199 0.729370 1.571286 17 6 0 2.139587 0.629502 -0.250550 18 6 0 2.905647 1.079458 0.833590 19 6 0 4.174522 0.580293 1.070217 20 6 0 4.719066 -0.393025 0.223647 21 6 0 3.974692 -0.850866 -0.861777 22 6 0 2.698542 -0.331817 -1.086447 23 1 0 2.132280 -0.694027 -1.937993 24 1 0 4.369703 -1.596468 -1.537166 25 8 0 5.976168 -0.822670 0.539169 26 6 0 6.579427 -1.814809 -0.291037 27 1 0 7.559155 -2.006861 0.139756 28 1 0 5.994307 -2.737865 -0.291841 29 1 0 6.696541 -1.454010 -1.316028 30 1 0 4.763784 0.932899 1.908309 31 1 0 2.504475 1.836616 1.497072 32 1 0 0.415250 0.779181 -1.476071 33 8 0 0.748683 2.621987 -0.580610 34 1 0 1.416371 2.877190 -1.232327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0041450 0.1046926 0.1031272 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16069 -19.12285 -19.10337 -19.10323 -14.49199 Alpha occ. eigenvalues -- -10.23824 -10.22524 -10.22120 -10.19295 -10.18070 Alpha occ. eigenvalues -- -10.17853 -10.17755 -10.17674 -10.17557 -10.17448 Alpha occ. eigenvalues -- -10.17305 -10.17138 -10.16498 -10.16471 -10.15169 Alpha occ. eigenvalues -- -1.15534 -1.07244 -1.01571 -0.98040 -0.86422 Alpha occ. eigenvalues -- -0.86116 -0.80585 -0.77741 -0.75725 -0.74923 Alpha occ. eigenvalues -- -0.73900 -0.70782 -0.66857 -0.62138 -0.61030 Alpha occ. eigenvalues -- -0.60072 -0.58169 -0.55611 -0.54084 -0.52563 Alpha occ. eigenvalues -- -0.51427 -0.49891 -0.48537 -0.48435 -0.47364 Alpha occ. eigenvalues -- -0.47246 -0.46166 -0.45181 -0.44338 -0.43168 Alpha occ. eigenvalues -- -0.42809 -0.42127 -0.41990 -0.40217 -0.39071 Alpha occ. eigenvalues -- -0.38312 -0.37343 -0.36794 -0.36649 -0.34315 Alpha occ. eigenvalues -- -0.33572 -0.32849 -0.32061 -0.28728 -0.28500 Alpha occ. eigenvalues -- -0.27887 -0.27814 -0.26344 -0.26106 -0.25251 Alpha occ. eigenvalues -- -0.22971 -0.16697 Alpha virt. eigenvalues -- -0.06409 -0.02058 -0.00974 -0.00449 0.00135 Alpha virt. eigenvalues -- 0.01108 0.01564 0.01824 0.02614 0.02806 Alpha virt. eigenvalues -- 0.03440 0.04038 0.04369 0.04696 0.05003 Alpha virt. eigenvalues -- 0.05177 0.05850 0.06539 0.07030 0.07282 Alpha virt. eigenvalues -- 0.07642 0.08004 0.08832 0.09210 0.09763 Alpha virt. eigenvalues -- 0.10125 0.10623 0.10960 0.11431 0.11921 Alpha virt. eigenvalues -- 0.12411 0.12607 0.13096 0.13334 0.13749 Alpha virt. eigenvalues -- 0.13879 0.14090 0.14529 0.14880 0.15061 Alpha virt. eigenvalues -- 0.15431 0.15883 0.16185 0.16568 0.16980 Alpha virt. eigenvalues -- 0.17068 0.17432 0.17781 0.18190 0.18754 Alpha virt. eigenvalues -- 0.19011 0.19225 0.19522 0.19811 0.20274 Alpha virt. eigenvalues -- 0.20312 0.20685 0.20889 0.21055 0.21549 Alpha virt. eigenvalues -- 0.21755 0.21832 0.22260 0.22687 0.23021 Alpha virt. eigenvalues -- 0.23299 0.23622 0.23842 0.23944 0.24163 Alpha virt. eigenvalues -- 0.24420 0.24838 0.25147 0.25277 0.25767 Alpha virt. eigenvalues -- 0.25991 0.26592 0.26932 0.27492 0.27800 Alpha virt. eigenvalues -- 0.28162 0.28379 0.28636 0.28800 0.29099 Alpha virt. eigenvalues -- 0.29475 0.29628 0.30270 0.30724 0.31466 Alpha virt. eigenvalues -- 0.31875 0.32388 0.32518 0.32882 0.33559 Alpha virt. eigenvalues -- 0.33784 0.34048 0.34576 0.34861 0.35290 Alpha virt. eigenvalues -- 0.36130 0.36385 0.36863 0.37845 0.38901 Alpha virt. eigenvalues -- 0.39853 0.40194 0.40359 0.41616 0.42496 Alpha virt. eigenvalues -- 0.42685 0.43142 0.44187 0.44344 0.45343 Alpha virt. eigenvalues -- 0.46227 0.48106 0.48795 0.49233 0.49945 Alpha virt. eigenvalues -- 0.50430 0.51489 0.51891 0.52247 0.52675 Alpha virt. eigenvalues -- 0.53291 0.53553 0.53894 0.54398 0.54653 Alpha virt. eigenvalues -- 0.55134 0.55474 0.55773 0.56918 0.57377 Alpha virt. eigenvalues -- 0.58464 0.58943 0.59324 0.60177 0.60824 Alpha virt. eigenvalues -- 0.61143 0.61662 0.61939 0.62217 0.63367 Alpha virt. eigenvalues -- 0.64130 0.64372 0.64527 0.65036 0.65280 Alpha virt. eigenvalues -- 0.65720 0.66162 0.66373 0.67128 0.67651 Alpha virt. eigenvalues -- 0.68782 0.69037 0.69867 0.70192 0.70882 Alpha virt. eigenvalues -- 0.71162 0.72161 0.72329 0.72525 0.73066 Alpha virt. eigenvalues -- 0.73736 0.73943 0.74227 0.75179 0.75843 Alpha virt. eigenvalues -- 0.76076 0.76589 0.77024 0.77712 0.77978 Alpha virt. eigenvalues -- 0.78820 0.79495 0.80697 0.81318 0.81865 Alpha virt. eigenvalues -- 0.82706 0.82855 0.83789 0.84111 0.84377 Alpha virt. eigenvalues -- 0.84910 0.85258 0.85799 0.86072 0.86610 Alpha virt. eigenvalues -- 0.87117 0.87359 0.87943 0.88577 0.89244 Alpha virt. eigenvalues -- 0.89719 0.90361 0.91685 0.93111 0.94409 Alpha virt. eigenvalues -- 0.94976 0.95936 0.96459 0.98431 0.99913 Alpha virt. eigenvalues -- 1.00784 1.02190 1.03445 1.03955 1.04542 Alpha virt. eigenvalues -- 1.05300 1.06448 1.07022 1.07430 1.08900 Alpha virt. eigenvalues -- 1.09963 1.10651 1.11020 1.11835 1.12730 Alpha virt. eigenvalues -- 1.14186 1.14941 1.15290 1.16057 1.16262 Alpha virt. eigenvalues -- 1.17256 1.18023 1.18687 1.18813 1.19690 Alpha virt. eigenvalues -- 1.20144 1.20651 1.21113 1.21873 1.22949 Alpha virt. eigenvalues -- 1.23434 1.23711 1.25271 1.25386 1.27470 Alpha virt. eigenvalues -- 1.27923 1.28907 1.31038 1.31387 1.32515 Alpha virt. eigenvalues -- 1.32900 1.33130 1.33588 1.34473 1.35174 Alpha virt. eigenvalues -- 1.35217 1.36057 1.36826 1.37151 1.38164 Alpha virt. eigenvalues -- 1.38361 1.38528 1.39850 1.41416 1.42014 Alpha virt. eigenvalues -- 1.43555 1.44029 1.44715 1.45515 1.48550 Alpha virt. eigenvalues -- 1.50531 1.51742 1.52802 1.54278 1.55515 Alpha virt. eigenvalues -- 1.55661 1.55860 1.57161 1.57715 1.60232 Alpha virt. eigenvalues -- 1.60936 1.62179 1.64631 1.64760 1.65880 Alpha virt. eigenvalues -- 1.67008 1.67671 1.68375 1.68969 1.69743 Alpha virt. eigenvalues -- 1.71523 1.71887 1.73568 1.74817 1.76299 Alpha virt. eigenvalues -- 1.76681 1.78132 1.78665 1.79001 1.79192 Alpha virt. eigenvalues -- 1.80827 1.82701 1.83473 1.83760 1.84175 Alpha virt. eigenvalues -- 1.87342 1.88043 1.88484 1.89197 1.91404 Alpha virt. eigenvalues -- 1.93149 1.93421 1.95757 1.96470 1.97066 Alpha virt. eigenvalues -- 1.98688 1.99852 2.02413 2.04343 2.06984 Alpha virt. eigenvalues -- 2.08544 2.11424 2.15771 2.17176 2.17599 Alpha virt. eigenvalues -- 2.20494 2.20645 2.21969 2.22355 2.24736 Alpha virt. eigenvalues -- 2.25452 2.26771 2.27996 2.31737 2.33249 Alpha virt. eigenvalues -- 2.34762 2.36577 2.36926 2.39337 2.39622 Alpha virt. eigenvalues -- 2.39933 2.41563 2.46736 2.49452 2.50151 Alpha virt. eigenvalues -- 2.53571 2.55148 2.56351 2.59451 2.60807 Alpha virt. eigenvalues -- 2.62101 2.62548 2.64023 2.64608 2.66222 Alpha virt. eigenvalues -- 2.66783 2.69141 2.69669 2.71338 2.73953 Alpha virt. eigenvalues -- 2.75976 2.77988 2.78348 2.78992 2.79795 Alpha virt. eigenvalues -- 2.80450 2.80710 2.83161 2.84759 2.85165 Alpha virt. eigenvalues -- 2.86103 2.86751 2.87389 2.88168 2.90187 Alpha virt. eigenvalues -- 2.91377 2.93213 2.96197 2.97838 2.98116 Alpha virt. eigenvalues -- 2.99795 3.01853 3.03548 3.05013 3.06793 Alpha virt. eigenvalues -- 3.08471 3.10911 3.11621 3.12220 3.12879 Alpha virt. eigenvalues -- 3.14137 3.15458 3.15665 3.15951 3.17246 Alpha virt. eigenvalues -- 3.18471 3.19491 3.21128 3.21928 3.24766 Alpha virt. eigenvalues -- 3.26553 3.27771 3.29027 3.30848 3.31405 Alpha virt. eigenvalues -- 3.32085 3.32539 3.33769 3.34704 3.36709 Alpha virt. eigenvalues -- 3.37818 3.38392 3.38941 3.39117 3.39913 Alpha virt. eigenvalues -- 3.40524 3.41817 3.43829 3.46512 3.47549 Alpha virt. eigenvalues -- 3.48601 3.50091 3.50486 3.51147 3.52498 Alpha virt. eigenvalues -- 3.53017 3.54172 3.54353 3.55517 3.58040 Alpha virt. eigenvalues -- 3.58274 3.58536 3.58788 3.60541 3.61050 Alpha virt. eigenvalues -- 3.61561 3.62179 3.62882 3.63327 3.64022 Alpha virt. eigenvalues -- 3.66921 3.67756 3.68697 3.69664 3.70401 Alpha virt. eigenvalues -- 3.70838 3.72187 3.72530 3.73960 3.76148 Alpha virt. eigenvalues -- 3.77307 3.77994 3.79085 3.79925 3.81356 Alpha virt. eigenvalues -- 3.81900 3.83478 3.84002 3.86241 3.86736 Alpha virt. eigenvalues -- 3.87954 3.89510 3.93432 3.94233 3.95294 Alpha virt. eigenvalues -- 3.95632 3.96415 3.97145 3.98799 4.00352 Alpha virt. eigenvalues -- 4.02833 4.05162 4.07114 4.09163 4.11115 Alpha virt. eigenvalues -- 4.11200 4.15742 4.16498 4.17637 4.21702 Alpha virt. eigenvalues -- 4.24522 4.26616 4.31868 4.37620 4.41713 Alpha virt. eigenvalues -- 4.48197 4.51978 4.55990 4.58985 4.68427 Alpha virt. eigenvalues -- 4.70556 4.74050 4.78784 4.82602 4.88455 Alpha virt. eigenvalues -- 4.91537 4.92199 5.03801 5.04166 5.05389 Alpha virt. eigenvalues -- 5.06914 5.10222 5.10860 5.16918 5.24822 Alpha virt. eigenvalues -- 5.26079 5.27204 5.45025 5.49437 5.53378 Alpha virt. eigenvalues -- 5.62094 5.78216 5.88875 6.04039 6.25865 Alpha virt. eigenvalues -- 6.77680 6.79029 6.85497 6.89078 6.91597 Alpha virt. eigenvalues -- 6.95870 6.98047 6.99853 7.03120 7.03231 Alpha virt. eigenvalues -- 7.07363 7.08173 7.08382 7.18296 7.19360 Alpha virt. eigenvalues -- 7.31954 7.34618 7.38513 7.44459 7.51675 Alpha virt. eigenvalues -- 23.70481 23.75150 23.93111 23.95186 23.99564 Alpha virt. eigenvalues -- 24.02877 24.05527 24.07463 24.10754 24.12256 Alpha virt. eigenvalues -- 24.13753 24.14312 24.17189 24.19103 24.29483 Alpha virt. eigenvalues -- 35.59673 49.98976 50.00826 50.04717 50.09651 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 11.004820 -0.671324 -0.717237 -0.675934 -0.247909 -0.116823 2 C -0.671324 6.687048 0.364977 0.139788 -0.220873 -0.350467 3 C -0.717237 0.364977 6.913966 0.607654 -0.758322 -1.222272 4 C -0.675934 0.139788 0.607654 10.461217 -0.650575 -1.452323 5 C -0.247909 -0.220873 -0.758322 -0.650575 8.528801 0.951172 6 C -0.116823 -0.350467 -1.222272 -1.452323 0.951172 9.041298 7 C 0.488993 -0.173058 -0.431295 -0.042931 -1.359144 0.600771 8 C -0.109925 -0.223350 0.522251 -2.706586 -0.343180 -1.239107 9 H -0.016093 0.007500 -0.093066 0.003589 0.007253 0.022321 10 H 0.000879 -0.000819 0.034970 -0.006334 -0.001709 -0.121565 11 N 0.002024 0.012746 -0.027062 0.087759 -0.116868 0.215792 12 O 0.000402 -0.001061 0.040952 0.019890 0.055717 -0.447498 13 O 0.000521 0.000112 0.039543 0.092551 0.156339 -0.440262 14 H -0.000183 0.003399 0.009933 0.013535 0.431892 -0.103065 15 H 0.004739 -0.017868 -0.063155 0.404330 -0.021668 0.020372 16 H -0.092619 0.446479 -0.053151 -0.017390 0.028152 0.003325 17 C -3.046906 0.469838 -0.255165 0.140054 0.015487 0.032745 18 C -0.970757 0.073034 0.346202 -0.347239 -0.134512 0.024233 19 C -0.025168 -0.196006 0.183063 -0.084581 -0.019967 0.004646 20 C -0.247464 -0.098511 -0.015885 -0.009087 -0.007074 -0.000678 21 C -0.222584 0.042564 0.150303 0.038387 0.019482 -0.002016 22 C 1.160055 -0.103584 -0.337096 0.255806 0.076221 -0.038876 23 H -0.013693 -0.006993 -0.001586 -0.000446 -0.000159 0.000116 24 H 0.002199 -0.000557 0.000288 -0.000049 -0.000003 0.000001 25 O -0.003667 -0.000509 -0.000213 0.000024 0.000008 0.000000 26 C -0.007082 -0.001439 -0.000138 0.000036 -0.000008 -0.000003 27 H -0.000049 -0.000016 -0.000000 -0.000000 -0.000000 0.000000 28 H -0.000254 -0.000181 -0.000018 -0.000003 -0.000001 0.000000 29 H 0.000379 0.000143 0.000012 0.000001 0.000000 -0.000000 30 H 0.002864 -0.000830 0.000344 -0.000016 0.000003 -0.000000 31 H -0.032286 0.011690 0.002051 0.000821 -0.000053 0.000049 32 H 0.248708 -0.020761 0.080105 0.035379 0.002089 0.002517 33 O 0.404437 -0.197143 -0.021185 -0.035508 0.005199 -0.002623 34 H 0.106945 -0.061027 -0.027855 -0.007144 -0.002020 0.000450 7 8 9 10 11 12 1 C 0.488993 -0.109925 -0.016093 0.000879 0.002024 0.000402 2 C -0.173058 -0.223350 0.007500 -0.000819 0.012746 -0.001061 3 C -0.431295 0.522251 -0.093066 0.034970 -0.027062 0.040952 4 C -0.042931 -2.706586 0.003589 -0.006334 0.087759 0.019890 5 C -1.359144 -0.343180 0.007253 -0.001709 -0.116868 0.055717 6 C 0.600771 -1.239107 0.022321 -0.121565 0.215792 -0.447498 7 C 8.821555 -1.816138 -0.044291 0.420583 -0.034121 0.144398 8 C -1.816138 11.840886 0.450321 0.020525 -0.048322 0.113390 9 H -0.044291 0.450321 0.577544 -0.007641 -0.000273 0.000125 10 H 0.420583 0.020525 -0.007641 0.546811 -0.003876 -0.002120 11 N -0.034121 -0.048322 -0.000273 -0.003876 6.397559 0.297909 12 O 0.144398 0.113390 0.000125 -0.002120 0.297909 8.254811 13 O 0.018778 0.059620 0.000065 -0.000370 0.294324 -0.083227 14 H 0.000744 -0.008716 0.000099 -0.000435 -0.003587 -0.000492 15 H 0.007340 0.006083 -0.000501 0.000092 -0.000141 0.000063 16 H -0.018413 0.037071 -0.000521 0.000037 -0.000032 0.000001 17 C -0.201499 0.283299 -0.003417 0.000223 -0.000540 -0.000029 18 C -0.003312 0.455598 -0.001540 0.000160 -0.000278 -0.000044 19 C 0.019417 0.050069 -0.000063 0.000006 -0.000029 -0.000003 20 C -0.001907 0.003046 0.000032 -0.000002 -0.000002 0.000001 21 C -0.015222 -0.111525 -0.001671 0.000033 -0.000026 -0.000002 22 C 0.046577 -0.454444 0.003225 -0.000228 0.000167 0.000069 23 H 0.000129 0.002056 -0.000056 0.000000 -0.000000 -0.000000 24 H 0.000037 0.000115 0.000000 0.000000 -0.000000 0.000000 25 O -0.000014 -0.000058 0.000000 0.000000 -0.000000 -0.000000 26 C -0.000043 -0.000117 -0.000000 0.000000 -0.000000 -0.000000 27 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 28 H 0.000001 0.000004 -0.000000 0.000000 0.000000 -0.000000 29 H -0.000000 -0.000002 0.000000 -0.000000 -0.000000 0.000000 30 H 0.000005 0.000012 -0.000000 0.000000 -0.000000 0.000000 31 H -0.000216 -0.000029 0.000006 -0.000000 0.000000 0.000000 32 H 0.003479 -0.031864 0.001185 0.000036 -0.000083 0.000001 33 O -0.024751 0.055572 0.001320 0.000022 0.000022 0.000001 34 H 0.007115 0.018329 -0.000057 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000521 -0.000183 0.004739 -0.092619 -3.046906 -0.970757 2 C 0.000112 0.003399 -0.017868 0.446479 0.469838 0.073034 3 C 0.039543 0.009933 -0.063155 -0.053151 -0.255165 0.346202 4 C 0.092551 0.013535 0.404330 -0.017390 0.140054 -0.347239 5 C 0.156339 0.431892 -0.021668 0.028152 0.015487 -0.134512 6 C -0.440262 -0.103065 0.020372 0.003325 0.032745 0.024233 7 C 0.018778 0.000744 0.007340 -0.018413 -0.201499 -0.003312 8 C 0.059620 -0.008716 0.006083 0.037071 0.283299 0.455598 9 H 0.000065 0.000099 -0.000501 -0.000521 -0.003417 -0.001540 10 H -0.000370 -0.000435 0.000092 0.000037 0.000223 0.000160 11 N 0.294324 -0.003587 -0.000141 -0.000032 -0.000540 -0.000278 12 O -0.083227 -0.000492 0.000063 0.000001 -0.000029 -0.000044 13 O 8.254193 -0.002279 0.000066 0.000001 0.000092 -0.000045 14 H -0.002279 0.548106 -0.008199 -0.000099 0.000020 -0.000137 15 H 0.000066 -0.008199 0.574381 0.007402 -0.005900 0.002876 16 H 0.000001 -0.000099 0.007402 0.584881 -0.006423 0.008875 17 C 0.000092 0.000020 -0.005900 -0.006423 11.738084 0.612046 18 C -0.000045 -0.000137 0.002876 0.008875 0.612046 9.801721 19 C -0.000003 -0.000009 0.000307 -0.012229 -0.150467 -0.292384 20 C 0.000001 0.000001 -0.000085 -0.003035 -1.399077 -0.176900 21 C -0.000003 -0.000002 -0.000106 0.000847 0.013726 -0.682504 22 C 0.000046 0.000078 -0.002082 -0.008378 -2.759831 -2.759833 23 H -0.000000 0.000000 -0.000000 0.000113 -0.055978 0.020685 24 H 0.000000 0.000000 0.000000 0.000000 0.046625 -0.015882 25 O -0.000000 -0.000000 -0.000000 0.000008 -0.059995 0.045289 26 C -0.000000 0.000000 -0.000000 0.000002 -0.006636 0.037062 27 H -0.000000 0.000000 0.000000 -0.000000 -0.001152 0.000180 28 H -0.000000 0.000000 0.000000 -0.000000 -0.000156 0.000207 29 H 0.000000 -0.000000 -0.000000 0.000000 0.001062 -0.005379 30 H 0.000000 0.000000 0.000000 0.000063 0.030582 -0.106227 31 H -0.000000 0.000000 0.000003 0.000744 -0.103647 0.480825 32 H -0.000000 0.000000 0.000039 0.007722 -0.121145 -0.028004 33 O 0.000001 -0.000005 0.000120 0.002106 -0.219018 0.118435 34 H 0.000000 0.000000 -0.000001 -0.000757 0.062368 -0.047541 19 20 21 22 23 24 1 C -0.025168 -0.247464 -0.222584 1.160055 -0.013693 0.002199 2 C -0.196006 -0.098511 0.042564 -0.103584 -0.006993 -0.000557 3 C 0.183063 -0.015885 0.150303 -0.337096 -0.001586 0.000288 4 C -0.084581 -0.009087 0.038387 0.255806 -0.000446 -0.000049 5 C -0.019967 -0.007074 0.019482 0.076221 -0.000159 -0.000003 6 C 0.004646 -0.000678 -0.002016 -0.038876 0.000116 0.000001 7 C 0.019417 -0.001907 -0.015222 0.046577 0.000129 0.000037 8 C 0.050069 0.003046 -0.111525 -0.454444 0.002056 0.000115 9 H -0.000063 0.000032 -0.001671 0.003225 -0.000056 0.000000 10 H 0.000006 -0.000002 0.000033 -0.000228 0.000000 0.000000 11 N -0.000029 -0.000002 -0.000026 0.000167 -0.000000 -0.000000 12 O -0.000003 0.000001 -0.000002 0.000069 -0.000000 0.000000 13 O -0.000003 0.000001 -0.000003 0.000046 -0.000000 0.000000 14 H -0.000009 0.000001 -0.000002 0.000078 0.000000 0.000000 15 H 0.000307 -0.000085 -0.000106 -0.002082 -0.000000 0.000000 16 H -0.012229 -0.003035 0.000847 -0.008378 0.000113 0.000000 17 C -0.150467 -1.399077 0.013726 -2.759831 -0.055978 0.046625 18 C -0.292384 -0.176900 -0.682504 -2.759833 0.020685 -0.015882 19 C 9.124142 -0.314719 -0.402459 -1.604193 -0.010425 0.008789 20 C -0.314719 7.245771 -0.126365 0.753533 0.003954 -0.148312 21 C -0.402459 -0.126365 8.989933 -2.147335 -0.070150 0.484104 22 C -1.604193 0.753533 -2.147335 14.105329 0.465472 -0.023461 23 H -0.010425 0.003954 -0.070150 0.465472 0.563195 -0.005657 24 H 0.008789 -0.148312 0.484104 -0.023461 -0.005657 0.550268 25 O -0.647192 0.458434 0.075280 0.056721 -0.000511 -0.007007 26 C 0.123568 -0.052384 -0.206202 -0.027952 0.000389 -0.001324 27 H -0.004630 0.014738 -0.001860 0.002075 -0.000001 0.000267 28 H 0.007064 -0.031352 0.007264 0.012363 0.000033 -0.001319 29 H 0.012738 -0.029361 0.009141 0.009462 0.000053 -0.001407 30 H 0.505921 -0.104024 0.038973 -0.024835 0.000103 -0.000336 31 H -0.050412 0.027945 -0.006991 0.008408 -0.000422 0.000097 32 H 0.000773 0.006859 0.049635 0.072071 0.007805 -0.000053 33 O 0.129532 0.006425 0.017634 -0.175246 0.000173 0.000028 34 H -0.021439 0.008147 -0.029982 0.044404 0.000099 0.000008 25 26 27 28 29 30 1 C -0.003667 -0.007082 -0.000049 -0.000254 0.000379 0.002864 2 C -0.000509 -0.001439 -0.000016 -0.000181 0.000143 -0.000830 3 C -0.000213 -0.000138 -0.000000 -0.000018 0.000012 0.000344 4 C 0.000024 0.000036 -0.000000 -0.000003 0.000001 -0.000016 5 C 0.000008 -0.000008 -0.000000 -0.000001 0.000000 0.000003 6 C 0.000000 -0.000003 0.000000 0.000000 -0.000000 -0.000000 7 C -0.000014 -0.000043 0.000000 0.000001 -0.000000 0.000005 8 C -0.000058 -0.000117 0.000000 0.000004 -0.000002 0.000012 9 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 10 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 11 N -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 12 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 13 O -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 14 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 15 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 16 H 0.000008 0.000002 -0.000000 -0.000000 0.000000 0.000063 17 C -0.059995 -0.006636 -0.001152 -0.000156 0.001062 0.030582 18 C 0.045289 0.037062 0.000180 0.000207 -0.005379 -0.106227 19 C -0.647192 0.123568 -0.004630 0.007064 0.012738 0.505921 20 C 0.458434 -0.052384 0.014738 -0.031352 -0.029361 -0.104024 21 C 0.075280 -0.206202 -0.001860 0.007264 0.009141 0.038973 22 C 0.056721 -0.027952 0.002075 0.012363 0.009462 -0.024835 23 H -0.000511 0.000389 -0.000001 0.000033 0.000053 0.000103 24 H -0.007007 -0.001324 0.000267 -0.001319 -0.001407 -0.000336 25 O 8.471258 0.204952 -0.045769 -0.033045 -0.033611 0.007678 26 C 0.204952 4.870784 0.407245 0.414448 0.410969 -0.001128 27 H -0.045769 0.407245 0.532660 -0.025579 -0.025547 -0.000036 28 H -0.033045 0.414448 -0.025579 0.549219 -0.045621 0.000075 29 H -0.033611 0.410969 -0.025547 -0.045621 0.549965 0.000083 30 H 0.007678 -0.001128 -0.000036 0.000075 0.000083 0.551240 31 H -0.000698 -0.000028 -0.000001 -0.000001 -0.000001 -0.005815 32 H -0.000023 0.000024 -0.000000 -0.000000 0.000001 0.000025 33 O -0.000033 -0.000045 0.000000 -0.000001 0.000002 0.000153 34 H -0.000007 0.000047 -0.000000 0.000000 -0.000001 0.000006 31 32 33 34 1 C -0.032286 0.248708 0.404437 0.106945 2 C 0.011690 -0.020761 -0.197143 -0.061027 3 C 0.002051 0.080105 -0.021185 -0.027855 4 C 0.000821 0.035379 -0.035508 -0.007144 5 C -0.000053 0.002089 0.005199 -0.002020 6 C 0.000049 0.002517 -0.002623 0.000450 7 C -0.000216 0.003479 -0.024751 0.007115 8 C -0.000029 -0.031864 0.055572 0.018329 9 H 0.000006 0.001185 0.001320 -0.000057 10 H -0.000000 0.000036 0.000022 -0.000000 11 N 0.000000 -0.000083 0.000022 0.000000 12 O 0.000000 0.000001 0.000001 -0.000000 13 O -0.000000 -0.000000 0.000001 0.000000 14 H 0.000000 0.000000 -0.000005 0.000000 15 H 0.000003 0.000039 0.000120 -0.000001 16 H 0.000744 0.007722 0.002106 -0.000757 17 C -0.103647 -0.121145 -0.219018 0.062368 18 C 0.480825 -0.028004 0.118435 -0.047541 19 C -0.050412 0.000773 0.129532 -0.021439 20 C 0.027945 0.006859 0.006425 0.008147 21 C -0.006991 0.049635 0.017634 -0.029982 22 C 0.008408 0.072071 -0.175246 0.044404 23 H -0.000422 0.007805 0.000173 0.000099 24 H 0.000097 -0.000053 0.000028 0.000008 25 O -0.000698 -0.000023 -0.000033 -0.000007 26 C -0.000028 0.000024 -0.000045 0.000047 27 H -0.000001 -0.000000 0.000000 -0.000000 28 H -0.000001 -0.000000 -0.000001 0.000000 29 H -0.000001 0.000001 0.000002 -0.000001 30 H -0.005815 0.000025 0.000153 0.000006 31 H 0.551570 -0.000140 0.003606 0.000079 32 H -0.000140 0.668399 -0.058637 -0.004435 33 O 0.003606 -0.058637 8.185681 0.231503 34 H 0.000079 -0.004435 0.231503 0.460002 Mulliken charges: 1 1 C -0.210011 2 C 0.087061 3 C 0.728085 4 C -0.264675 5 C -0.393772 6 C 0.617772 7 C -0.413567 8 C -0.824887 9 H 0.094607 10 H 0.120722 11 N -0.073064 12 O -0.393254 13 O -0.390062 14 H 0.119401 15 H 0.091494 16 H 0.085216 17 C 0.950732 18 C -0.454909 19 C -0.333660 20 C 0.237338 21 C 0.089698 22 C -0.604707 23 H 0.101704 24 H 0.112543 25 O -0.487299 26 C -0.164995 27 H 0.147476 28 H 0.146851 29 H 0.146920 30 H 0.105117 31 H 0.112845 32 H 0.078293 33 O -0.427778 34 H 0.262765 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.131718 2 C 0.172277 3 C 0.728085 4 C -0.173181 5 C -0.274370 6 C 0.617772 7 C -0.292846 8 C -0.730280 11 N -0.073064 12 O -0.393254 13 O -0.390062 17 C 0.950732 18 C -0.342063 19 C -0.228543 20 C 0.237338 21 C 0.202241 22 C -0.503003 25 O -0.487299 26 C 0.276251 33 O -0.165013 Electronic spatial extent (au): = 10053.4616 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 25.9150 Y= -0.0383 Z= -1.8482 Tot= 25.9809 Quadrupole moment (field-independent basis, Debye-Ang): XX= -262.5352 YY= -128.3294 ZZ= -118.1407 XY= -28.4011 XZ= -12.2451 YZ= 1.5366 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -92.8667 YY= 41.3390 ZZ= 51.5277 XY= -28.4011 XZ= -12.2451 YZ= 1.5366 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1086.8998 YYY= -25.2290 ZZZ= -2.5891 XYY= 62.6133 XXY= 75.5330 XXZ= -19.9517 XZZ= 41.6877 YZZ= 10.5808 YYZ= -11.6593 XYZ= 13.9357 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17593.7604 YYYY= -914.1553 ZZZZ= -717.3552 XXXY= -1408.1648 XXXZ= -391.4998 YYYX= -54.4096 YYYZ= -19.4229 ZZZX= -15.6675 ZZZY= -10.1720 XXYY= -2108.4764 XXZZ= -2289.5315 YYZZ= -259.7577 XXYZ= 83.1573 YYXZ= -15.6903 ZZXY= -13.1254 N-N= 1.383486189304D+03 E-N=-4.970268302335D+03 KE= 9.322452276256D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C15H14N1O4(1-)\ESSELMAN \30-Mar-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Wate r)\\C15H14O4N(-1) (E) intermediate E1cB (H2O)\\-1,1\C,-0.009610922,-0. 0553860394,-0.0269851201\C,0.0371138379,-0.1441927085,1.4632805317\C,1 .1610717486,-0.0529697379,2.2397339497\C,1.0634450147,-0.1362890782,3. 6882468985\C,2.1454347916,-0.0498668117,4.5023469607\C,3.4541304818,0. 1299998414,3.9596132916\C,3.5903999745,0.2141458876,2.5426475175\C,2.5 083678315,0.1264232221,1.7250769367\H,2.6620533695,0.1819121411,0.6548 329194\H,4.5803634001,0.3442714618,2.1278341284\N,4.5493794475,0.21330 94687,4.7770729126\O,5.7134215309,0.3706055429,4.2786632342\O,4.411369 8827,0.1342008569,6.0429363709\H,2.0344832355,-0.1151412943,5.57573656 78\H,0.0785868358,-0.2717392364,4.1226076773\H,-0.9143068842,-0.296338 5075,1.9637078778\C,-1.2346141889,0.6871397051,-0.5248783577\C,-2.5231 451296,0.1586121737,-0.3667168132\C,-3.6390741451,0.8472937038,-0.8090 095501\C,-3.4986975122,2.0962014553,-1.4263264228\C,-2.225774483,2.637 2226281,-1.5960815271\C,-1.1121628321,1.9252054007,-1.1473639355\H,-0. 1269642595,2.3563711134,-1.2903994218\H,-2.083942443,3.5958345394,-2.0 746765822\O,-4.6572385995,2.6969867193,-1.8279402688\C,-4.5720361885,3 .9723727314,-2.4632633764\H,-5.5956979618,4.2596254773,-2.6911576112\H ,-4.1243466412,4.7154121279,-1.7985335667\H,-3.9951343085,3.9142679561 ,-3.3897111925\H,-4.6329535333,0.4335775225,-0.6865261679\H,-2.6525866 359,-0.8092634058,0.1032803089\H,0.8717092981,0.4762092266,-0.39622632 8\O,0.0301422112,-1.4132940467,-0.5708760399\H,-0.0535864529,-1.345015 6624,-1.5321243607\\Version=ES64L-G16RevC.01\State=1-A\HF=-935.9777332 \RMSD=8.164e-09\RMSF=3.666e-06\Dipole=-7.2688405,2.4229467,-6.7657854\ Quadrupole=-32.6813425,36.6845918,-4.0032493,2.936954,-53.7719229,-2.1 783258\PG=C01 [X(C15H14N1O4)]\\@ The archive entry for this job was punched. THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. -- ZIGGY Job cpu time: 0 days 14 hours 28 minutes 50.0 seconds. Elapsed time: 0 days 14 hours 30 minutes 55.9 seconds. File lengths (MBytes): RWF= 418 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 30 23:26:01 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/237266/Gau-2859778.chk" ----------------------------------------- C15H14O4N(-1) (E) intermediate E1cB (H2O) ----------------------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.009610922,-0.0553860394,-0.0269851201 C,0,0.0371138379,-0.1441927085,1.4632805317 C,0,1.1610717486,-0.0529697379,2.2397339497 C,0,1.0634450147,-0.1362890782,3.6882468985 C,0,2.1454347916,-0.0498668117,4.5023469607 C,0,3.4541304818,0.1299998414,3.9596132916 C,0,3.5903999745,0.2141458876,2.5426475175 C,0,2.5083678315,0.1264232221,1.7250769367 H,0,2.6620533695,0.1819121411,0.6548329194 H,0,4.5803634001,0.3442714618,2.1278341284 N,0,4.5493794475,0.2133094687,4.7770729126 O,0,5.7134215309,0.3706055429,4.2786632342 O,0,4.4113698827,0.1342008569,6.0429363709 H,0,2.0344832355,-0.1151412943,5.5757365678 H,0,0.0785868358,-0.2717392364,4.1226076773 H,0,-0.9143068842,-0.2963385075,1.9637078778 C,0,-1.2346141889,0.6871397051,-0.5248783577 C,0,-2.5231451296,0.1586121737,-0.3667168132 C,0,-3.6390741451,0.8472937038,-0.8090095501 C,0,-3.4986975122,2.0962014553,-1.4263264228 C,0,-2.225774483,2.6372226281,-1.5960815271 C,0,-1.1121628321,1.9252054007,-1.1473639355 H,0,-0.1269642595,2.3563711134,-1.2903994218 H,0,-2.083942443,3.5958345394,-2.0746765822 O,0,-4.6572385995,2.6969867193,-1.8279402688 C,0,-4.5720361885,3.9723727314,-2.4632633764 H,0,-5.5956979618,4.2596254773,-2.6911576112 H,0,-4.1243466412,4.7154121279,-1.7985335667 H,0,-3.9951343085,3.9142679561,-3.3897111925 H,0,-4.6329535333,0.4335775225,-0.6865261679 H,0,-2.6525866359,-0.8092634058,0.1032803089 H,0,0.8717092981,0.4762092266,-0.396226328 O,0,0.0301422112,-1.4132940467,-0.5708760399 H,0,-0.0535864529,-1.3450156624,-1.5321243607 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4936 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.5165 calculate D2E/DX2 analytically ! ! R3 R(1,32) 1.0935 calculate D2E/DX2 analytically ! ! R4 R(1,33) 1.4633 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3691 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0857 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4542 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4534 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3568 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.0849 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4281 calculate D2E/DX2 analytically ! ! R12 R(5,14) 1.0811 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.426 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.3692 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.359 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0812 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0826 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.276 calculate D2E/DX2 analytically ! ! R19 R(11,13) 1.2758 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.4017 calculate D2E/DX2 analytically ! ! R21 R(17,22) 1.3911 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.3839 calculate D2E/DX2 analytically ! ! R23 R(18,31) 1.0837 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.4002 calculate D2E/DX2 analytically ! ! R25 R(19,30) 1.0835 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.3935 calculate D2E/DX2 analytically ! ! R27 R(20,25) 1.3655 calculate D2E/DX2 analytically ! ! R28 R(21,22) 1.3959 calculate D2E/DX2 analytically ! ! R29 R(21,24) 1.0808 calculate D2E/DX2 analytically ! ! R30 R(22,23) 1.0849 calculate D2E/DX2 analytically ! ! R31 R(25,26) 1.4274 calculate D2E/DX2 analytically ! ! R32 R(26,27) 1.0874 calculate D2E/DX2 analytically ! ! R33 R(26,28) 1.0929 calculate D2E/DX2 analytically ! ! R34 R(26,29) 1.0929 calculate D2E/DX2 analytically ! ! R35 R(33,34) 0.9673 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 112.4544 calculate D2E/DX2 analytically ! ! A2 A(2,1,32) 109.914 calculate D2E/DX2 analytically ! ! A3 A(2,1,33) 108.3499 calculate D2E/DX2 analytically ! ! A4 A(17,1,32) 107.5871 calculate D2E/DX2 analytically ! ! A5 A(17,1,33) 110.7485 calculate D2E/DX2 analytically ! ! A6 A(32,1,33) 107.6818 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 125.9839 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 116.1547 calculate D2E/DX2 analytically ! ! A9 A(3,2,16) 117.8613 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.3961 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 124.6403 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 114.9635 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 122.7165 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 117.8341 calculate D2E/DX2 analytically ! ! A15 A(5,4,15) 119.4493 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.7142 calculate D2E/DX2 analytically ! ! A17 A(4,5,14) 120.6674 calculate D2E/DX2 analytically ! ! A18 A(6,5,14) 118.6184 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 118.2047 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 120.9161 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 120.8785 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 121.191 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 118.4131 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 120.395 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 122.2097 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 119.2078 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 118.5791 calculate D2E/DX2 analytically ! ! A28 A(6,11,12) 120.2669 calculate D2E/DX2 analytically ! ! A29 A(6,11,13) 120.1369 calculate D2E/DX2 analytically ! ! A30 A(12,11,13) 119.5963 calculate D2E/DX2 analytically ! ! A31 A(1,17,18) 121.3926 calculate D2E/DX2 analytically ! ! A32 A(1,17,22) 120.767 calculate D2E/DX2 analytically ! ! A33 A(18,17,22) 117.8388 calculate D2E/DX2 analytically ! ! A34 A(17,18,19) 121.1693 calculate D2E/DX2 analytically ! ! A35 A(17,18,31) 119.703 calculate D2E/DX2 analytically ! ! A36 A(19,18,31) 119.1262 calculate D2E/DX2 analytically ! ! A37 A(18,19,20) 120.2602 calculate D2E/DX2 analytically ! ! A38 A(18,19,30) 120.8988 calculate D2E/DX2 analytically ! ! A39 A(20,19,30) 118.8409 calculate D2E/DX2 analytically ! ! A40 A(19,20,21) 119.4446 calculate D2E/DX2 analytically ! ! A41 A(19,20,25) 115.9165 calculate D2E/DX2 analytically ! ! A42 A(21,20,25) 124.6384 calculate D2E/DX2 analytically ! ! A43 A(20,21,22) 119.4431 calculate D2E/DX2 analytically ! ! A44 A(20,21,24) 121.2099 calculate D2E/DX2 analytically ! ! A45 A(22,21,24) 119.3459 calculate D2E/DX2 analytically ! ! A46 A(17,22,21) 121.842 calculate D2E/DX2 analytically ! ! A47 A(17,22,23) 119.5133 calculate D2E/DX2 analytically ! ! A48 A(21,22,23) 118.6447 calculate D2E/DX2 analytically ! ! A49 A(20,25,26) 118.255 calculate D2E/DX2 analytically ! ! A50 A(25,26,27) 105.8507 calculate D2E/DX2 analytically ! ! A51 A(25,26,28) 111.1746 calculate D2E/DX2 analytically ! ! A52 A(25,26,29) 111.1797 calculate D2E/DX2 analytically ! ! A53 A(27,26,28) 109.4821 calculate D2E/DX2 analytically ! ! A54 A(27,26,29) 109.4701 calculate D2E/DX2 analytically ! ! A55 A(28,26,29) 109.603 calculate D2E/DX2 analytically ! ! A56 A(1,33,34) 107.5479 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) -142.3717 calculate D2E/DX2 analytically ! ! D2 D(17,1,2,16) 37.7098 calculate D2E/DX2 analytically ! ! D3 D(32,1,2,3) -22.5399 calculate D2E/DX2 analytically ! ! D4 D(32,1,2,16) 157.5416 calculate D2E/DX2 analytically ! ! D5 D(33,1,2,3) 94.8804 calculate D2E/DX2 analytically ! ! D6 D(33,1,2,16) -85.0381 calculate D2E/DX2 analytically ! ! D7 D(2,1,17,18) -67.2401 calculate D2E/DX2 analytically ! ! D8 D(2,1,17,22) 112.292 calculate D2E/DX2 analytically ! ! D9 D(32,1,17,18) 171.587 calculate D2E/DX2 analytically ! ! D10 D(32,1,17,22) -8.8809 calculate D2E/DX2 analytically ! ! D11 D(33,1,17,18) 54.1482 calculate D2E/DX2 analytically ! ! D12 D(33,1,17,22) -126.3196 calculate D2E/DX2 analytically ! ! D13 D(2,1,33,34) 176.701 calculate D2E/DX2 analytically ! ! D14 D(17,1,33,34) 52.9233 calculate D2E/DX2 analytically ! ! D15 D(32,1,33,34) -64.4574 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 179.0552 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -1.0324 calculate D2E/DX2 analytically ! ! D18 D(16,2,3,4) -1.0275 calculate D2E/DX2 analytically ! ! D19 D(16,2,3,8) 178.8848 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -179.9044 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,15) 0.0045 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) 0.1751 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,15) -179.9159 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,7) 179.8369 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,9) -0.8419 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,7) -0.2465 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,9) 179.0747 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -0.0211 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,14) 179.9393 calculate D2E/DX2 analytically ! ! D30 D(15,4,5,6) -179.9286 calculate D2E/DX2 analytically ! ! D31 D(15,4,5,14) 0.0318 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) -0.0762 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,11) -179.7824 calculate D2E/DX2 analytically ! ! D34 D(14,5,6,7) 179.9626 calculate D2E/DX2 analytically ! ! D35 D(14,5,6,11) 0.2565 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,8) 0.005 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,10) -179.633 calculate D2E/DX2 analytically ! ! D38 D(11,6,7,8) 179.7112 calculate D2E/DX2 analytically ! ! D39 D(11,6,7,10) 0.0732 calculate D2E/DX2 analytically ! ! D40 D(5,6,11,12) 179.8186 calculate D2E/DX2 analytically ! ! D41 D(5,6,11,13) -0.1931 calculate D2E/DX2 analytically ! ! D42 D(7,6,11,12) 0.1203 calculate D2E/DX2 analytically ! ! D43 D(7,6,11,13) -179.8913 calculate D2E/DX2 analytically ! ! D44 D(6,7,8,3) 0.1639 calculate D2E/DX2 analytically ! ! D45 D(6,7,8,9) -179.1614 calculate D2E/DX2 analytically ! ! D46 D(10,7,8,3) 179.7948 calculate D2E/DX2 analytically ! ! D47 D(10,7,8,9) 0.4695 calculate D2E/DX2 analytically ! ! D48 D(1,17,18,19) 179.2446 calculate D2E/DX2 analytically ! ! D49 D(1,17,18,31) -1.1952 calculate D2E/DX2 analytically ! ! D50 D(22,17,18,19) -0.3007 calculate D2E/DX2 analytically ! ! D51 D(22,17,18,31) 179.2594 calculate D2E/DX2 analytically ! ! D52 D(1,17,22,21) -179.0204 calculate D2E/DX2 analytically ! ! D53 D(1,17,22,23) 0.8971 calculate D2E/DX2 analytically ! ! D54 D(18,17,22,21) 0.5279 calculate D2E/DX2 analytically ! ! D55 D(18,17,22,23) -179.5545 calculate D2E/DX2 analytically ! ! D56 D(17,18,19,20) -0.0792 calculate D2E/DX2 analytically ! ! D57 D(17,18,19,30) 179.8592 calculate D2E/DX2 analytically ! ! D58 D(31,18,19,20) -179.6418 calculate D2E/DX2 analytically ! ! D59 D(31,18,19,30) 0.2966 calculate D2E/DX2 analytically ! ! D60 D(18,19,20,21) 0.245 calculate D2E/DX2 analytically ! ! D61 D(18,19,20,25) -179.9988 calculate D2E/DX2 analytically ! ! D62 D(30,19,20,21) -179.6947 calculate D2E/DX2 analytically ! ! D63 D(30,19,20,25) 0.0615 calculate D2E/DX2 analytically ! ! D64 D(19,20,21,22) -0.0253 calculate D2E/DX2 analytically ! ! D65 D(19,20,21,24) 179.5851 calculate D2E/DX2 analytically ! ! D66 D(25,20,21,22) -179.7587 calculate D2E/DX2 analytically ! ! D67 D(25,20,21,24) -0.1484 calculate D2E/DX2 analytically ! ! D68 D(19,20,25,26) 179.9982 calculate D2E/DX2 analytically ! ! D69 D(21,20,25,26) -0.2599 calculate D2E/DX2 analytically ! ! D70 D(20,21,22,17) -0.3705 calculate D2E/DX2 analytically ! ! D71 D(20,21,22,23) 179.7113 calculate D2E/DX2 analytically ! ! D72 D(24,21,22,17) -179.9882 calculate D2E/DX2 analytically ! ! D73 D(24,21,22,23) 0.0936 calculate D2E/DX2 analytically ! ! D74 D(20,25,26,27) -179.7936 calculate D2E/DX2 analytically ! ! D75 D(20,25,26,28) -60.9918 calculate D2E/DX2 analytically ! ! D76 D(20,25,26,29) 61.4164 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 -0.009611 -0.055386 -0.026985 2 6 0 0.037114 -0.144193 1.463281 3 6 0 1.161072 -0.052970 2.239734 4 6 0 1.063445 -0.136289 3.688247 5 6 0 2.145435 -0.049867 4.502347 6 6 0 3.454130 0.130000 3.959613 7 6 0 3.590400 0.214146 2.542648 8 6 0 2.508368 0.126423 1.725077 9 1 0 2.662053 0.181912 0.654833 10 1 0 4.580363 0.344271 2.127834 11 7 0 4.549379 0.213309 4.777073 12 8 0 5.713422 0.370606 4.278663 13 8 0 4.411370 0.134201 6.042936 14 1 0 2.034483 -0.115141 5.575737 15 1 0 0.078587 -0.271739 4.122608 16 1 0 -0.914307 -0.296339 1.963708 17 6 0 -1.234614 0.687140 -0.524878 18 6 0 -2.523145 0.158612 -0.366717 19 6 0 -3.639074 0.847294 -0.809010 20 6 0 -3.498698 2.096201 -1.426326 21 6 0 -2.225774 2.637223 -1.596082 22 6 0 -1.112163 1.925205 -1.147364 23 1 0 -0.126964 2.356371 -1.290399 24 1 0 -2.083942 3.595835 -2.074677 25 8 0 -4.657239 2.696987 -1.827940 26 6 0 -4.572036 3.972373 -2.463263 27 1 0 -5.595698 4.259625 -2.691158 28 1 0 -4.124347 4.715412 -1.798534 29 1 0 -3.995134 3.914268 -3.389711 30 1 0 -4.632954 0.433578 -0.686526 31 1 0 -2.652587 -0.809263 0.103280 32 1 0 0.871709 0.476209 -0.396226 33 8 0 0.030142 -1.413294 -0.570876 34 1 0 -0.053586 -1.345016 -1.532124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493640 0.000000 3 C 2.551180 1.369118 0.000000 4 C 3.867938 2.450284 1.454188 0.000000 5 C 5.015885 3.699978 2.467468 1.356809 0.000000 6 C 5.284396 4.240620 2.872208 2.420729 1.428144 7 C 4.431223 3.730855 2.462670 2.796552 2.449091 8 C 3.072945 2.499773 1.453362 2.451705 2.806426 9 H 2.767486 2.765907 2.195456 3.443603 3.888956 10 H 5.086338 4.617504 3.444108 3.877440 3.423819 11 N 6.628391 5.609774 4.241418 3.668719 2.433862 12 O 7.174481 6.357033 5.006050 4.714638 3.599633 13 O 7.511655 6.339153 5.006378 4.101991 2.746226 14 H 5.964259 4.571939 3.449004 2.122729 1.081081 15 H 4.156165 2.662707 2.182853 1.084879 2.113123 16 H 2.199862 1.085715 2.107751 2.628907 3.983398 17 C 1.516534 2.502235 3.732312 4.869244 6.102533 18 C 2.545401 3.161567 4.517943 5.421561 6.748843 19 C 3.820916 4.434039 5.757318 6.580763 7.904173 20 C 4.331421 5.086370 6.306535 7.208052 8.462329 21 C 3.824080 4.713452 5.781120 6.814357 7.969865 22 C 2.528559 3.524019 4.533564 5.689127 6.814109 23 H 2.725172 3.723237 4.463833 5.693623 6.671558 24 H 4.671970 5.568108 6.515983 7.552886 8.627631 25 O 5.693807 6.398545 7.613210 8.436942 9.689897 26 C 6.555457 7.321757 8.437422 9.299507 10.479626 27 H 7.544634 8.269313 9.410957 10.215921 11.412422 28 H 6.544459 7.181430 8.184175 8.975352 10.085591 29 H 6.553661 7.502110 8.603260 9.596548 10.756651 30 H 4.695676 5.173492 6.509259 7.205022 8.550127 31 H 2.751476 3.086488 4.436260 5.207089 6.553585 32 H 1.093461 2.130543 2.704080 4.134590 5.088728 33 O 1.463322 2.397595 3.320996 4.564930 5.663125 34 H 1.982555 3.228413 4.167936 5.473669 6.551942 6 7 8 9 10 6 C 0.000000 7 C 1.425988 0.000000 8 C 2.426444 1.359011 0.000000 9 H 3.398772 2.103975 1.082645 0.000000 10 H 2.160955 1.081217 2.121989 2.424048 0.000000 11 N 1.369215 2.431522 3.672595 4.533856 2.652655 12 O 2.294358 2.746898 4.105216 4.741160 2.431168 13 O 2.292719 3.596165 4.718621 5.665160 3.924374 14 H 2.165028 3.424753 3.887223 4.969646 4.310522 15 H 3.403271 3.881390 3.436644 4.348053 4.962316 16 H 4.821685 4.570355 3.456931 3.838259 5.534322 17 C 6.511943 5.737090 4.403024 4.102559 6.400657 18 C 7.378738 6.770740 5.449106 5.284921 7.531075 19 C 8.577169 7.993734 6.688220 6.503059 8.742839 20 C 9.011998 8.339676 7.063724 6.778686 8.998474 21 C 8.331460 7.538452 6.304468 5.914899 8.090036 22 C 7.082020 6.217556 4.959312 4.531191 6.755082 23 H 6.733766 5.753275 4.583747 4.036189 6.155632 24 H 8.893532 8.059383 6.896684 6.452098 8.523305 25 O 10.289777 9.658679 8.401050 8.127841 10.320693 26 C 10.974358 10.286339 9.081060 8.741977 10.863136 27 H 11.966033 11.320027 10.112486 9.798666 11.920776 28 H 10.564827 9.930990 8.801565 8.522139 10.502153 29 H 11.127659 10.316206 9.099690 8.637532 10.804043 30 H 9.331650 8.837378 7.543782 7.421570 9.633992 31 H 7.283235 6.780322 5.490099 5.434339 7.599015 32 H 5.075638 4.012099 2.702023 2.096823 4.488029 33 O 5.884793 5.001802 3.712645 3.312703 5.574638 34 H 6.681237 5.684487 4.397511 3.806441 6.141863 11 12 13 14 15 11 N 0.000000 12 O 1.275989 0.000000 13 O 1.275819 2.205422 0.000000 14 H 2.659031 3.931022 2.435167 0.000000 15 H 4.544401 5.673475 4.756623 2.441646 0.000000 16 H 6.166574 7.051994 6.722225 4.666363 2.376403 17 C 7.860648 8.452775 8.678656 6.967651 4.923725 18 C 8.745408 9.458622 9.443079 7.493976 5.206558 19 C 9.932624 10.657430 10.595627 8.595378 6.276471 20 C 10.334360 10.972134 11.054795 9.194292 7.013899 21 C 9.612240 10.133164 10.424557 8.784092 6.817298 22 C 8.371535 8.857040 9.242160 7.698342 5.832414 23 H 7.954566 8.310706 8.905747 7.610785 6.020786 24 H 10.118740 10.562477 10.957538 9.447835 7.618464 25 O 11.599856 12.257783 12.278364 10.368300 8.163969 26 C 12.237371 12.814716 12.953323 11.179418 9.111228 27 H 13.231392 13.841931 13.908448 12.070617 9.957820 28 H 11.778839 12.352787 12.463330 10.753850 8.808873 29 H 12.385563 12.869249 13.188368 11.531335 9.515923 30 H 10.687126 11.476260 11.277193 9.163610 6.769332 31 H 8.646289 9.424224 9.277344 7.238661 4.889093 32 H 6.352747 6.731116 7.355881 6.112780 4.648476 33 O 7.188178 7.681145 8.082847 6.594197 4.830557 34 H 7.963771 8.364627 8.916584 7.509615 5.757203 16 17 18 19 20 16 H 0.000000 17 C 2.694975 0.000000 18 C 2.868139 1.401666 0.000000 19 C 4.052186 2.426480 1.383908 0.000000 20 C 4.888318 2.814984 2.414276 1.400199 0.000000 21 C 4.795605 2.435713 2.782674 2.412622 1.393504 22 C 3.827946 1.391147 2.391889 2.767970 2.408860 23 H 4.271533 2.144585 3.380091 3.852787 3.384487 24 H 5.729364 3.403489 3.863227 3.402179 2.161201 25 O 6.111148 4.177537 3.623931 2.344407 1.365450 26 C 7.155344 5.068380 4.810222 3.656924 2.397355 27 H 8.021222 6.039410 5.626892 4.360604 3.267662 28 H 7.041055 5.118567 5.037695 4.022063 2.718500 29 H 7.475279 5.122704 5.040853 4.024069 2.721524 30 H 4.624376 3.411618 2.151552 1.083494 2.144332 31 H 2.597287 2.155099 1.083714 2.132982 3.390771 32 H 3.058754 2.120764 3.409806 4.544806 4.773462 33 O 2.926378 2.452253 3.005303 4.316261 5.049858 34 H 3.749854 2.557152 3.117337 4.264368 4.870519 21 22 23 24 25 21 C 0.000000 22 C 1.395868 0.000000 23 H 2.139468 1.084887 0.000000 24 H 1.080790 2.143657 2.445634 0.000000 25 O 2.443225 3.691394 4.574752 2.736907 0.000000 26 C 2.835414 4.230037 4.872960 2.546250 1.427412 27 H 3.897149 5.285348 5.957478 3.626719 2.016852 28 H 2.822133 4.157226 4.669298 2.343706 2.087793 29 H 2.824639 4.158848 4.668714 2.341660 2.087890 30 H 3.387898 3.851401 4.936166 4.292352 2.535042 31 H 3.866299 3.378511 4.282797 4.946892 4.476833 32 H 3.962832 2.568958 2.309091 4.613582 6.127881 33 O 4.748357 3.575301 3.840934 5.641112 6.359729 34 H 4.536597 3.458753 3.709997 5.369237 6.133425 26 27 28 29 30 26 C 0.000000 27 H 1.087352 0.000000 28 H 1.092886 1.780279 0.000000 29 H 1.092931 1.780183 1.786162 0.000000 30 H 3.960250 4.425389 4.453016 4.453002 0.000000 31 H 5.756342 6.493414 6.025364 6.026207 2.467853 32 H 6.791919 7.836345 6.700588 6.668386 5.512477 33 O 7.332570 8.266056 7.505196 7.247869 5.016849 34 H 7.039746 7.966829 7.305535 6.829824 4.984880 31 32 33 34 31 H 0.000000 32 H 3.784522 0.000000 33 O 2.831320 2.075804 0.000000 34 H 3.117111 2.337370 0.967301 0.000000 Stoichiometry C15H14NO4(1-) Framework group C1[X(C15H14NO4)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.742048 1.160644 -0.504810 2 6 0 -0.226287 0.749168 0.555368 3 6 0 -1.535757 0.401691 0.357809 4 6 0 -2.367689 -0.000642 1.480609 5 6 0 -3.669416 -0.355968 1.338550 6 6 0 -4.291209 -0.349369 0.052888 7 6 0 -3.507776 0.041584 -1.072648 8 6 0 -2.204174 0.399290 -0.932723 9 1 0 -1.652748 0.702030 -1.813857 10 1 0 -3.976815 0.053589 -2.046757 11 7 0 -5.605743 -0.702917 -0.094612 12 8 0 -6.149792 -0.689306 -1.248723 13 8 0 -6.294136 -1.048416 0.922472 14 1 0 -4.257357 -0.650657 2.196582 15 1 0 -1.915672 -0.014135 2.466743 16 1 0 0.156199 0.729370 1.571286 17 6 0 2.139587 0.629502 -0.250550 18 6 0 2.905647 1.079458 0.833590 19 6 0 4.174522 0.580293 1.070217 20 6 0 4.719066 -0.393025 0.223647 21 6 0 3.974692 -0.850866 -0.861777 22 6 0 2.698542 -0.331817 -1.086447 23 1 0 2.132280 -0.694027 -1.937993 24 1 0 4.369703 -1.596468 -1.537166 25 8 0 5.976168 -0.822670 0.539169 26 6 0 6.579427 -1.814809 -0.291037 27 1 0 7.559155 -2.006861 0.139756 28 1 0 5.994307 -2.737865 -0.291841 29 1 0 6.696541 -1.454010 -1.316028 30 1 0 4.763784 0.932899 1.908309 31 1 0 2.504475 1.836616 1.497072 32 1 0 0.415250 0.779181 -1.476071 33 8 0 0.748683 2.621987 -0.580610 34 1 0 1.416371 2.877190 -1.232327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0041450 0.1046926 0.1031272 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 664 symmetry adapted cartesian basis functions of A symmetry. There are 624 symmetry adapted basis functions of A symmetry. 624 basis functions, 952 primitive gaussians, 664 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1383.4861893041 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 34. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 624 RedAO= T EigKep= 1.06D-06 NBF= 624 NBsUse= 622 1.00D-06 EigRej= 6.74D-07 NBFU= 622 Initial guess from the checkpoint file: "/scratch/webmo-1704971/237266/Gau-2859778.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 21870000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1138. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 993 190. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2006. Iteration 1 A^-1*A deviation from orthogonality is 4.03D-14 for 1449 1402. Error on total polarization charges = 0.02462 SCF Done: E(RB3LYP) = -935.977733247 A.U. after 2 cycles NFock= 2 Conv=0.57D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 622 NBasis= 624 NAE= 72 NBE= 72 NFC= 0 NFV= 0 NROrb= 622 NOA= 72 NOB= 72 NVA= 550 NVB= 550 **** Warning!!: The largest alpha MO coefficient is 0.16039919D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 35 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.96D-14 1.00D-09 XBig12= 1.48D+03 3.57D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.96D-14 1.00D-09 XBig12= 4.50D+02 5.14D+00. 102 vectors produced by pass 2 Test12= 3.96D-14 1.00D-09 XBig12= 7.10D+00 2.67D-01. 102 vectors produced by pass 3 Test12= 3.96D-14 1.00D-09 XBig12= 4.56D-02 2.37D-02. 102 vectors produced by pass 4 Test12= 3.96D-14 1.00D-09 XBig12= 1.64D-04 1.27D-03. 101 vectors produced by pass 5 Test12= 3.96D-14 1.00D-09 XBig12= 3.25D-07 6.56D-05. 49 vectors produced by pass 6 Test12= 3.96D-14 1.00D-09 XBig12= 4.95D-10 3.48D-06. 3 vectors produced by pass 7 Test12= 3.96D-14 1.00D-09 XBig12= 7.10D-13 9.55D-08. 1 vectors produced by pass 8 Test12= 3.96D-14 1.00D-09 XBig12= 1.01D-15 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 664 with 105 vectors. Isotropic polarizability for W= 0.000000 404.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16069 -19.12285 -19.10337 -19.10323 -14.49199 Alpha occ. eigenvalues -- -10.23824 -10.22524 -10.22120 -10.19295 -10.18070 Alpha occ. eigenvalues -- -10.17853 -10.17755 -10.17674 -10.17557 -10.17448 Alpha occ. eigenvalues -- -10.17305 -10.17138 -10.16498 -10.16471 -10.15169 Alpha occ. eigenvalues -- -1.15534 -1.07244 -1.01571 -0.98040 -0.86422 Alpha occ. eigenvalues -- -0.86116 -0.80585 -0.77741 -0.75725 -0.74923 Alpha occ. eigenvalues -- -0.73900 -0.70782 -0.66857 -0.62138 -0.61030 Alpha occ. eigenvalues -- -0.60072 -0.58169 -0.55611 -0.54084 -0.52563 Alpha occ. eigenvalues -- -0.51427 -0.49891 -0.48537 -0.48435 -0.47364 Alpha occ. eigenvalues -- -0.47246 -0.46166 -0.45181 -0.44338 -0.43168 Alpha occ. eigenvalues -- -0.42809 -0.42127 -0.41990 -0.40217 -0.39071 Alpha occ. eigenvalues -- -0.38312 -0.37343 -0.36794 -0.36649 -0.34315 Alpha occ. eigenvalues -- -0.33572 -0.32849 -0.32061 -0.28728 -0.28500 Alpha occ. eigenvalues -- -0.27887 -0.27814 -0.26344 -0.26106 -0.25251 Alpha occ. eigenvalues -- -0.22971 -0.16697 Alpha virt. eigenvalues -- -0.06409 -0.02058 -0.00974 -0.00449 0.00135 Alpha virt. eigenvalues -- 0.01108 0.01564 0.01824 0.02614 0.02806 Alpha virt. eigenvalues -- 0.03440 0.04038 0.04369 0.04696 0.05003 Alpha virt. eigenvalues -- 0.05177 0.05850 0.06539 0.07030 0.07282 Alpha virt. eigenvalues -- 0.07642 0.08004 0.08832 0.09210 0.09763 Alpha virt. eigenvalues -- 0.10125 0.10623 0.10960 0.11431 0.11921 Alpha virt. eigenvalues -- 0.12411 0.12607 0.13096 0.13334 0.13749 Alpha virt. eigenvalues -- 0.13879 0.14090 0.14529 0.14880 0.15061 Alpha virt. eigenvalues -- 0.15431 0.15883 0.16185 0.16568 0.16980 Alpha virt. eigenvalues -- 0.17068 0.17432 0.17781 0.18190 0.18754 Alpha virt. eigenvalues -- 0.19011 0.19225 0.19522 0.19811 0.20274 Alpha virt. eigenvalues -- 0.20312 0.20685 0.20889 0.21055 0.21549 Alpha virt. eigenvalues -- 0.21755 0.21832 0.22260 0.22687 0.23021 Alpha virt. eigenvalues -- 0.23299 0.23622 0.23842 0.23944 0.24163 Alpha virt. eigenvalues -- 0.24420 0.24838 0.25147 0.25277 0.25767 Alpha virt. eigenvalues -- 0.25991 0.26592 0.26932 0.27492 0.27800 Alpha virt. eigenvalues -- 0.28162 0.28379 0.28636 0.28800 0.29099 Alpha virt. eigenvalues -- 0.29475 0.29628 0.30270 0.30724 0.31466 Alpha virt. eigenvalues -- 0.31875 0.32388 0.32518 0.32882 0.33559 Alpha virt. eigenvalues -- 0.33784 0.34048 0.34576 0.34861 0.35290 Alpha virt. eigenvalues -- 0.36130 0.36385 0.36863 0.37845 0.38901 Alpha virt. eigenvalues -- 0.39853 0.40194 0.40359 0.41616 0.42496 Alpha virt. eigenvalues -- 0.42685 0.43142 0.44187 0.44344 0.45343 Alpha virt. eigenvalues -- 0.46227 0.48106 0.48795 0.49233 0.49945 Alpha virt. eigenvalues -- 0.50430 0.51489 0.51891 0.52247 0.52675 Alpha virt. eigenvalues -- 0.53291 0.53553 0.53894 0.54398 0.54653 Alpha virt. eigenvalues -- 0.55134 0.55474 0.55773 0.56918 0.57377 Alpha virt. eigenvalues -- 0.58464 0.58943 0.59324 0.60177 0.60824 Alpha virt. eigenvalues -- 0.61143 0.61662 0.61939 0.62217 0.63367 Alpha virt. eigenvalues -- 0.64130 0.64372 0.64527 0.65036 0.65280 Alpha virt. eigenvalues -- 0.65720 0.66162 0.66373 0.67128 0.67651 Alpha virt. eigenvalues -- 0.68782 0.69037 0.69867 0.70192 0.70882 Alpha virt. eigenvalues -- 0.71162 0.72161 0.72329 0.72525 0.73066 Alpha virt. eigenvalues -- 0.73736 0.73943 0.74227 0.75179 0.75843 Alpha virt. eigenvalues -- 0.76076 0.76589 0.77024 0.77712 0.77978 Alpha virt. eigenvalues -- 0.78820 0.79495 0.80697 0.81318 0.81865 Alpha virt. eigenvalues -- 0.82706 0.82855 0.83789 0.84111 0.84377 Alpha virt. eigenvalues -- 0.84910 0.85258 0.85799 0.86072 0.86610 Alpha virt. eigenvalues -- 0.87117 0.87359 0.87943 0.88577 0.89244 Alpha virt. eigenvalues -- 0.89719 0.90361 0.91685 0.93111 0.94409 Alpha virt. eigenvalues -- 0.94976 0.95936 0.96459 0.98431 0.99913 Alpha virt. eigenvalues -- 1.00784 1.02190 1.03445 1.03955 1.04542 Alpha virt. eigenvalues -- 1.05300 1.06448 1.07022 1.07430 1.08900 Alpha virt. eigenvalues -- 1.09963 1.10651 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0.000063 17 C -0.059995 -0.006636 -0.001152 -0.000156 0.001062 0.030583 18 C 0.045289 0.037062 0.000180 0.000207 -0.005379 -0.106227 19 C -0.647192 0.123568 -0.004630 0.007064 0.012738 0.505921 20 C 0.458434 -0.052384 0.014738 -0.031352 -0.029361 -0.104024 21 C 0.075280 -0.206202 -0.001860 0.007264 0.009141 0.038973 22 C 0.056721 -0.027952 0.002075 0.012363 0.009462 -0.024835 23 H -0.000511 0.000389 -0.000001 0.000033 0.000053 0.000103 24 H -0.007007 -0.001324 0.000267 -0.001319 -0.001407 -0.000336 25 O 8.471258 0.204952 -0.045769 -0.033045 -0.033611 0.007678 26 C 0.204952 4.870784 0.407245 0.414448 0.410969 -0.001128 27 H -0.045769 0.407245 0.532660 -0.025579 -0.025547 -0.000036 28 H -0.033045 0.414448 -0.025579 0.549219 -0.045621 0.000075 29 H -0.033611 0.410969 -0.025547 -0.045621 0.549965 0.000083 30 H 0.007678 -0.001128 -0.000036 0.000075 0.000083 0.551240 31 H -0.000698 -0.000028 -0.000001 -0.000001 -0.000001 -0.005815 32 H -0.000023 0.000024 -0.000000 -0.000000 0.000001 0.000025 33 O -0.000033 -0.000045 0.000000 -0.000001 0.000002 0.000153 34 H -0.000007 0.000047 -0.000000 0.000000 -0.000001 0.000006 31 32 33 34 1 C -0.032286 0.248708 0.404437 0.106945 2 C 0.011690 -0.020761 -0.197143 -0.061027 3 C 0.002051 0.080105 -0.021185 -0.027855 4 C 0.000821 0.035379 -0.035508 -0.007144 5 C -0.000053 0.002089 0.005199 -0.002020 6 C 0.000049 0.002517 -0.002623 0.000450 7 C -0.000216 0.003479 -0.024751 0.007115 8 C -0.000029 -0.031864 0.055572 0.018329 9 H 0.000006 0.001185 0.001320 -0.000057 10 H -0.000000 0.000036 0.000022 -0.000000 11 N 0.000000 -0.000083 0.000022 0.000000 12 O 0.000000 0.000001 0.000001 -0.000000 13 O -0.000000 -0.000000 0.000001 0.000000 14 H 0.000000 0.000000 -0.000005 0.000000 15 H 0.000003 0.000039 0.000120 -0.000001 16 H 0.000744 0.007722 0.002106 -0.000757 17 C -0.103647 -0.121145 -0.219018 0.062368 18 C 0.480825 -0.028004 0.118435 -0.047541 19 C -0.050412 0.000773 0.129532 -0.021439 20 C 0.027945 0.006859 0.006425 0.008147 21 C -0.006991 0.049635 0.017634 -0.029982 22 C 0.008408 0.072071 -0.175246 0.044404 23 H -0.000422 0.007805 0.000173 0.000099 24 H 0.000097 -0.000053 0.000028 0.000008 25 O -0.000698 -0.000023 -0.000033 -0.000007 26 C -0.000028 0.000024 -0.000045 0.000047 27 H -0.000001 -0.000000 0.000000 -0.000000 28 H -0.000001 -0.000000 -0.000001 0.000000 29 H -0.000001 0.000001 0.000002 -0.000001 30 H -0.005815 0.000025 0.000153 0.000006 31 H 0.551570 -0.000140 0.003606 0.000079 32 H -0.000140 0.668399 -0.058637 -0.004435 33 O 0.003606 -0.058637 8.185681 0.231503 34 H 0.000079 -0.004435 0.231503 0.460002 Mulliken charges: 1 1 C -0.210010 2 C 0.087061 3 C 0.728085 4 C -0.264675 5 C -0.393772 6 C 0.617772 7 C -0.413567 8 C -0.824887 9 H 0.094607 10 H 0.120722 11 N -0.073064 12 O -0.393254 13 O -0.390062 14 H 0.119401 15 H 0.091494 16 H 0.085216 17 C 0.950732 18 C -0.454908 19 C -0.333660 20 C 0.237338 21 C 0.089698 22 C -0.604707 23 H 0.101704 24 H 0.112543 25 O -0.487299 26 C -0.164995 27 H 0.147476 28 H 0.146851 29 H 0.146920 30 H 0.105117 31 H 0.112845 32 H 0.078293 33 O -0.427778 34 H 0.262765 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.131717 2 C 0.172277 3 C 0.728085 4 C -0.173181 5 C -0.274370 6 C 0.617772 7 C -0.292846 8 C -0.730280 11 N -0.073064 12 O -0.393254 13 O -0.390062 17 C 0.950732 18 C -0.342063 19 C -0.228542 20 C 0.237338 21 C 0.202241 22 C -0.503003 25 O -0.487299 26 C 0.276251 33 O -0.165013 APT charges: 1 1 C 1.191576 2 C -0.898812 3 C 0.672191 4 C -0.357233 5 C 0.444495 6 C -1.443434 7 C 0.525875 8 C -0.409053 9 H 0.036933 10 H 0.083039 11 N 3.345009 12 O -1.592820 13 O -1.634090 14 H 0.082862 15 H 0.023453 16 H -0.006629 17 C -0.165646 18 C 0.035244 19 C -0.203632 20 C 0.879405 21 C -0.249448 22 C 0.026476 23 H 0.040121 24 H 0.067237 25 O -1.270344 26 C 0.635699 27 H -0.006786 28 H -0.035015 29 H -0.037577 30 H 0.049150 31 H 0.062457 32 H -0.090934 33 O -1.054321 34 H 0.254554 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.100642 2 C -0.905441 3 C 0.672191 4 C -0.333780 5 C 0.527357 6 C -1.443434 7 C 0.608914 8 C -0.372120 11 N 3.345009 12 O -1.592820 13 O -1.634090 17 C -0.165646 18 C 0.097701 19 C -0.154482 20 C 0.879405 21 C -0.182211 22 C 0.066597 25 O -1.270344 26 C 0.556320 33 O -0.799767 Electronic spatial extent (au): = 10053.4616 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 25.9150 Y= -0.0383 Z= -1.8482 Tot= 25.9809 Quadrupole moment (field-independent basis, Debye-Ang): XX= -262.5352 YY= -128.3294 ZZ= -118.1407 XY= -28.4011 XZ= -12.2451 YZ= 1.5366 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -92.8668 YY= 41.3390 ZZ= 51.5278 XY= -28.4011 XZ= -12.2451 YZ= 1.5366 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1086.9000 YYY= -25.2290 ZZZ= -2.5891 XYY= 62.6133 XXY= 75.5330 XXZ= -19.9516 XZZ= 41.6877 YZZ= 10.5808 YYZ= -11.6593 XYZ= 13.9358 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17593.7624 YYYY= -914.1553 ZZZZ= -717.3552 XXXY= -1408.1648 XXXZ= -391.5003 YYYX= -54.4096 YYYZ= -19.4229 ZZZX= -15.6675 ZZZY= -10.1720 XXYY= -2108.4764 XXZZ= -2289.5317 YYZZ= -259.7577 XXYZ= 83.1572 YYXZ= -15.6903 ZZXY= -13.1254 N-N= 1.383486189304D+03 E-N=-4.970268298579D+03 KE= 9.322452274302D+02 Exact polarizability: 698.933 77.190 241.799 36.679 16.683 271.414 Approx polarizability: 822.805 116.566 281.254 59.128 26.336 322.837 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.7000 -4.7472 -3.2664 -0.0011 0.0003 0.0010 Low frequencies --- 11.5426 29.7316 44.4919 Diagonal vibrational polarizability: 503.2931858 452.7338437 76.1646601 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 10.0947 29.6801 44.4771 Red. masses -- 6.4548 3.7631 5.0934 Frc consts -- 0.0004 0.0020 0.0059 IR Inten -- 2.1254 1.5170 0.5607 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.18 -0.02 -0.00 0.02 -0.00 0.01 0.02 -0.12 2 6 0.01 -0.20 -0.01 0.02 -0.04 -0.00 0.03 -0.00 -0.11 3 6 -0.02 -0.12 -0.00 0.01 -0.02 0.00 0.02 0.02 -0.07 4 6 -0.02 -0.14 -0.01 0.04 -0.12 -0.02 0.08 -0.07 -0.05 5 6 -0.04 -0.06 -0.01 0.04 -0.12 -0.02 0.08 -0.08 -0.01 6 6 -0.06 0.04 0.01 0.01 -0.01 -0.00 0.01 0.01 0.02 7 6 -0.06 0.06 0.01 -0.02 0.10 0.01 -0.06 0.11 0.01 8 6 -0.04 -0.02 0.01 -0.01 0.10 0.02 -0.05 0.11 -0.03 9 1 -0.03 -0.00 0.02 -0.04 0.18 0.03 -0.10 0.19 -0.04 10 1 -0.07 0.14 0.02 -0.04 0.19 0.03 -0.11 0.18 0.04 11 7 -0.08 0.13 0.01 0.01 -0.00 -0.01 0.01 -0.02 0.07 12 8 -0.10 0.22 0.02 -0.02 0.11 0.01 -0.06 0.08 0.11 13 8 -0.09 0.11 0.00 0.04 -0.11 -0.03 0.09 -0.13 0.08 14 1 -0.04 -0.07 -0.01 0.06 -0.20 -0.03 0.13 -0.16 -0.00 15 1 -0.00 -0.22 -0.02 0.06 -0.21 -0.03 0.14 -0.13 -0.08 16 1 0.03 -0.26 -0.02 0.05 -0.12 -0.02 0.06 -0.07 -0.12 17 6 0.02 -0.10 -0.00 0.01 0.04 -0.02 0.01 0.03 -0.09 18 6 -0.01 -0.04 -0.01 0.07 0.16 -0.12 -0.08 -0.06 0.02 19 6 0.02 0.04 0.00 0.07 0.15 -0.11 -0.11 -0.09 0.09 20 6 0.08 0.07 0.01 -0.00 0.02 -0.01 -0.03 -0.02 0.05 21 6 0.11 0.01 0.01 -0.06 -0.09 0.08 0.07 0.10 -0.07 22 6 0.08 -0.08 0.01 -0.06 -0.08 0.07 0.09 0.12 -0.14 23 1 0.10 -0.12 0.01 -0.11 -0.17 0.14 0.16 0.19 -0.22 24 1 0.16 0.03 0.02 -0.12 -0.19 0.16 0.13 0.16 -0.10 25 8 0.11 0.15 0.01 -0.00 0.02 -0.01 -0.08 -0.07 0.15 26 6 0.18 0.19 0.02 -0.08 -0.12 0.10 -0.02 -0.03 0.15 27 1 0.19 0.26 0.02 -0.07 -0.10 0.08 -0.08 -0.11 0.25 28 1 0.24 0.15 0.02 -0.12 -0.10 0.26 -0.06 -0.01 0.01 29 1 0.15 0.19 0.02 -0.11 -0.27 0.04 0.11 0.03 0.19 30 1 -0.00 0.08 -0.00 0.12 0.24 -0.18 -0.18 -0.17 0.17 31 1 -0.06 -0.06 -0.01 0.12 0.25 -0.20 -0.14 -0.13 0.05 32 1 0.01 -0.23 -0.01 -0.00 0.04 -0.01 0.02 0.01 -0.11 33 8 -0.08 -0.18 -0.06 -0.04 0.02 0.04 -0.01 0.02 -0.13 34 1 -0.10 -0.17 -0.09 -0.07 0.05 0.02 -0.02 0.02 -0.14 4 5 6 A A A Frequencies -- 54.2756 84.2274 105.0893 Red. masses -- 6.2892 3.8474 6.3676 Frc consts -- 0.0109 0.0161 0.0414 IR Inten -- 2.3864 4.7032 5.5736 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 -0.01 0.02 0.07 -0.04 0.05 0.02 -0.02 2 6 0.02 -0.04 -0.05 -0.01 0.07 -0.06 -0.01 -0.12 -0.13 3 6 0.05 -0.16 -0.06 0.01 0.00 -0.07 -0.04 0.00 -0.15 4 6 0.06 -0.15 -0.05 0.05 -0.04 -0.06 -0.01 0.01 -0.12 5 6 0.05 -0.09 -0.02 0.05 -0.06 -0.03 -0.03 0.07 -0.06 6 6 0.03 -0.09 -0.01 0.02 -0.04 -0.02 -0.08 0.07 -0.03 7 6 0.05 -0.23 -0.05 -0.00 -0.04 -0.04 -0.14 0.12 -0.05 8 6 0.07 -0.28 -0.07 -0.00 -0.04 -0.06 -0.12 0.11 -0.11 9 1 0.08 -0.38 -0.10 -0.01 -0.05 -0.08 -0.17 0.16 -0.12 10 1 0.06 -0.30 -0.05 -0.02 -0.06 -0.03 -0.19 0.17 -0.03 11 7 -0.02 0.08 0.03 0.00 0.01 0.03 -0.07 -0.04 0.05 12 8 -0.05 0.09 0.04 -0.06 0.08 0.06 -0.09 -0.28 0.06 13 8 -0.05 0.25 0.07 0.04 -0.01 0.05 -0.02 0.08 0.12 14 1 0.04 -0.04 -0.01 0.08 -0.08 -0.03 0.00 0.08 -0.03 15 1 0.08 -0.14 -0.06 0.07 -0.04 -0.07 0.04 -0.02 -0.14 16 1 -0.00 0.02 -0.04 -0.02 0.09 -0.06 -0.03 -0.23 -0.13 17 6 0.02 0.10 -0.04 -0.02 0.00 0.00 0.04 -0.03 -0.03 18 6 0.01 0.07 -0.02 -0.01 0.03 -0.01 0.04 -0.01 -0.03 19 6 -0.01 0.04 -0.00 -0.03 -0.01 0.02 0.04 0.00 -0.02 20 6 -0.01 0.04 -0.01 -0.06 -0.08 0.08 0.06 -0.00 -0.00 21 6 0.00 0.09 -0.04 -0.09 -0.13 0.12 0.05 -0.03 0.01 22 6 0.02 0.12 -0.06 -0.07 -0.09 0.08 0.05 -0.04 -0.01 23 1 0.03 0.15 -0.08 -0.08 -0.13 0.11 0.06 -0.06 -0.01 24 1 0.00 0.10 -0.05 -0.12 -0.20 0.17 0.06 -0.04 0.02 25 8 -0.04 -0.02 0.03 -0.06 -0.08 0.08 0.07 0.03 0.00 26 6 -0.09 -0.10 0.08 0.09 0.20 -0.14 0.08 -0.01 0.06 27 1 -0.13 -0.17 0.13 0.15 0.31 -0.22 0.08 0.02 0.08 28 1 -0.17 -0.04 0.09 0.28 0.08 -0.30 0.08 -0.02 0.12 29 1 -0.02 -0.14 0.08 -0.03 0.43 -0.07 0.07 -0.07 0.04 30 1 -0.02 0.01 0.02 -0.01 0.02 -0.00 0.04 0.02 -0.02 31 1 0.01 0.06 -0.01 0.03 0.09 -0.07 0.03 -0.00 -0.05 32 1 0.03 0.16 -0.05 0.03 0.11 -0.06 0.09 0.22 -0.12 33 8 -0.05 0.09 0.14 0.08 0.07 0.01 0.10 0.04 0.28 34 1 -0.04 0.18 0.19 0.12 0.06 0.04 0.17 0.16 0.41 7 8 9 A A A Frequencies -- 111.0680 132.1943 160.3354 Red. masses -- 6.0840 5.0669 5.6123 Frc consts -- 0.0442 0.0522 0.0850 IR Inten -- 1.2785 9.7834 1.6488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.02 -0.00 -0.04 -0.01 -0.05 0.01 -0.06 2 6 0.06 -0.08 0.03 0.05 -0.16 -0.01 0.04 -0.03 -0.00 3 6 0.04 -0.03 0.07 0.01 -0.06 0.01 0.04 -0.02 0.05 4 6 0.06 -0.14 0.04 -0.05 0.13 0.04 0.04 0.02 0.07 5 6 0.05 -0.09 0.02 -0.07 0.20 0.04 0.04 0.04 0.06 6 6 0.04 0.02 0.02 -0.03 0.09 0.02 0.06 0.03 0.05 7 6 0.03 0.13 0.05 0.01 -0.01 0.01 0.07 0.00 0.05 8 6 0.02 0.14 0.08 0.03 -0.09 0.00 0.06 -0.02 0.05 9 1 -0.01 0.29 0.12 0.07 -0.22 -0.01 0.07 -0.05 0.05 10 1 0.01 0.24 0.06 0.03 -0.08 -0.00 0.07 -0.02 0.05 11 7 0.05 0.02 -0.02 -0.00 0.00 -0.01 0.08 0.02 -0.01 12 8 0.17 -0.24 -0.08 -0.00 0.06 -0.01 0.14 0.05 -0.04 13 8 -0.06 0.27 -0.01 0.03 -0.17 -0.04 0.03 -0.01 -0.05 14 1 0.05 -0.17 -0.00 -0.11 0.35 0.06 0.01 0.08 0.06 15 1 0.09 -0.28 0.03 -0.08 0.24 0.05 0.04 0.05 0.07 16 1 0.13 -0.19 0.00 0.06 -0.16 -0.02 0.10 -0.01 -0.03 17 6 -0.00 0.05 -0.06 0.05 0.06 -0.08 -0.09 -0.11 -0.15 18 6 -0.00 0.07 -0.06 0.07 0.10 -0.11 -0.17 -0.10 -0.11 19 6 -0.03 0.02 -0.02 0.04 0.06 -0.07 -0.18 -0.05 -0.06 20 6 -0.06 -0.04 0.03 0.00 -0.03 0.01 -0.11 -0.01 -0.06 21 6 -0.04 -0.02 0.01 0.03 0.01 -0.03 -0.06 -0.08 -0.07 22 6 -0.01 0.02 -0.03 0.05 0.05 -0.07 -0.07 -0.12 -0.13 23 1 -0.01 0.02 -0.03 0.06 0.04 -0.06 -0.04 -0.14 -0.14 24 1 -0.05 -0.05 0.04 0.02 -0.03 0.00 0.00 -0.08 -0.04 25 8 -0.11 -0.12 0.10 -0.07 -0.17 0.14 -0.07 0.16 -0.01 26 6 0.01 0.08 -0.06 0.06 0.04 -0.02 0.05 0.09 0.17 27 1 -0.00 0.07 -0.05 0.01 -0.03 0.05 0.06 0.27 0.21 28 1 0.08 0.04 -0.28 0.09 0.02 -0.32 0.14 0.03 0.31 29 1 0.03 0.30 0.02 0.17 0.30 0.08 0.02 -0.07 0.11 30 1 -0.04 0.02 -0.02 0.04 0.07 -0.07 -0.21 -0.04 -0.04 31 1 0.01 0.10 -0.09 0.09 0.15 -0.15 -0.23 -0.11 -0.14 32 1 -0.05 -0.06 0.01 0.01 0.01 -0.03 -0.14 0.17 -0.08 33 8 -0.14 -0.02 -0.06 -0.16 -0.03 0.13 0.09 0.02 0.18 34 1 -0.24 0.01 -0.15 -0.22 0.11 0.12 0.12 0.07 0.24 10 11 12 A A A Frequencies -- 182.3545 224.8687 228.7529 Red. masses -- 4.3364 1.7317 5.2640 Frc consts -- 0.0850 0.0516 0.1623 IR Inten -- 2.3478 0.1185 4.2313 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.01 0.05 -0.03 0.05 0.02 -0.07 2 6 -0.05 0.13 0.04 0.01 0.02 -0.03 0.02 0.00 -0.08 3 6 -0.05 0.07 0.07 -0.00 0.01 0.00 0.04 -0.14 -0.03 4 6 -0.06 -0.01 0.05 0.00 0.00 0.01 0.07 -0.15 0.00 5 6 -0.04 -0.12 0.04 -0.01 -0.01 0.03 -0.02 0.08 0.11 6 6 -0.05 -0.12 0.04 -0.03 -0.02 0.04 -0.10 0.20 0.14 7 6 -0.04 -0.06 0.06 -0.03 -0.02 0.04 -0.09 0.08 0.11 8 6 -0.07 0.03 0.08 -0.03 -0.00 0.02 -0.02 -0.16 0.01 9 1 -0.09 0.08 0.07 -0.05 -0.01 0.00 -0.03 -0.28 -0.04 10 1 -0.03 -0.07 0.06 -0.04 -0.03 0.04 -0.14 0.10 0.14 11 7 -0.08 -0.03 -0.01 -0.03 -0.01 0.00 -0.05 0.04 0.02 12 8 -0.02 0.03 -0.04 0.02 0.01 -0.02 0.12 -0.04 -0.06 13 8 -0.16 0.01 -0.05 -0.08 -0.02 -0.04 -0.14 -0.10 -0.09 14 1 -0.01 -0.18 0.03 0.01 -0.01 0.05 0.03 0.11 0.15 15 1 -0.07 -0.01 0.06 0.01 0.01 0.01 0.14 -0.26 -0.03 16 1 -0.05 0.17 0.05 0.02 0.02 -0.03 0.03 0.05 -0.08 17 6 0.01 -0.03 -0.04 0.03 0.06 -0.03 0.02 0.00 -0.00 18 6 0.06 0.03 -0.10 0.04 -0.00 -0.00 -0.01 0.03 0.01 19 6 0.06 0.06 -0.12 0.01 -0.06 0.02 -0.01 0.05 0.05 20 6 0.05 -0.00 -0.06 0.01 -0.06 0.01 -0.00 0.05 0.06 21 6 0.06 0.03 -0.09 -0.00 -0.03 0.01 0.02 0.03 0.05 22 6 0.04 0.00 -0.07 0.03 0.04 -0.02 0.03 0.01 0.02 23 1 0.04 -0.01 -0.07 0.03 0.06 -0.03 0.05 -0.00 0.01 24 1 0.08 0.04 -0.10 -0.03 -0.06 0.02 0.04 0.03 0.06 25 8 -0.02 -0.10 0.09 0.04 -0.02 -0.01 -0.00 0.01 0.01 26 6 0.13 0.01 0.08 0.09 -0.02 0.03 -0.14 0.01 -0.09 27 1 -0.01 -0.15 0.32 0.29 0.40 -0.24 -0.13 -0.10 -0.18 28 1 0.06 0.05 -0.26 0.37 -0.21 0.45 -0.22 0.06 -0.10 29 1 0.44 0.19 0.18 -0.35 -0.24 -0.09 -0.20 0.05 -0.08 30 1 0.08 0.09 -0.14 0.01 -0.09 0.03 -0.03 0.07 0.06 31 1 0.08 0.06 -0.13 0.06 -0.01 0.02 -0.04 0.04 -0.01 32 1 -0.06 0.05 0.03 0.02 0.05 -0.03 0.07 0.04 -0.08 33 8 0.18 0.03 0.00 -0.06 0.06 -0.02 0.18 0.02 -0.07 34 1 0.27 -0.06 0.05 -0.13 0.09 -0.08 0.40 -0.05 0.13 13 14 15 A A A Frequencies -- 250.0080 257.4096 300.7903 Red. masses -- 3.0964 2.5182 1.2706 Frc consts -- 0.1140 0.0983 0.0677 IR Inten -- 0.1876 0.0666 242.6879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.04 0.01 0.04 -0.06 -0.01 -0.02 -0.00 2 6 -0.02 0.09 0.05 0.01 -0.03 -0.09 -0.02 -0.01 -0.01 3 6 0.02 -0.07 0.01 -0.01 0.04 -0.05 -0.01 -0.00 -0.02 4 6 0.02 -0.12 -0.02 0.03 0.07 -0.01 0.00 0.01 -0.00 5 6 -0.03 0.04 -0.02 0.04 -0.01 0.06 0.01 -0.00 0.01 6 6 -0.05 0.17 -0.01 0.02 -0.09 0.07 0.01 -0.01 0.01 7 6 -0.00 0.07 -0.01 -0.04 -0.05 0.04 -0.01 0.00 -0.00 8 6 0.05 -0.10 -0.01 -0.06 0.04 -0.02 -0.01 0.01 -0.02 9 1 0.08 -0.19 -0.01 -0.11 0.07 -0.04 -0.01 0.02 -0.01 10 1 0.01 0.09 -0.02 -0.09 -0.08 0.07 -0.03 0.01 0.01 11 7 -0.02 0.04 -0.00 0.01 -0.02 0.02 0.02 0.00 0.01 12 8 -0.03 -0.06 0.00 0.09 0.05 -0.02 0.03 0.01 -0.00 13 8 0.04 -0.04 0.01 -0.09 0.00 -0.04 0.01 0.00 0.00 14 1 -0.03 0.02 -0.03 0.08 0.01 0.10 0.01 -0.01 0.01 15 1 0.03 -0.23 -0.02 0.07 0.14 -0.02 0.02 0.02 -0.01 16 1 -0.05 0.15 0.06 0.03 -0.08 -0.10 -0.03 0.03 -0.01 17 6 -0.02 0.04 0.04 0.02 0.03 -0.01 -0.01 0.02 0.03 18 6 0.03 -0.02 0.03 0.00 -0.02 0.02 0.01 0.01 0.03 19 6 0.02 -0.07 -0.03 -0.01 -0.06 0.05 0.01 -0.00 -0.01 20 6 -0.00 -0.06 -0.07 0.02 -0.02 0.02 -0.01 -0.01 -0.02 21 6 -0.06 -0.04 -0.03 -0.01 -0.06 0.06 -0.03 0.00 -0.01 22 6 -0.07 0.01 0.03 -0.01 -0.04 0.05 -0.02 0.02 0.01 23 1 -0.11 0.03 0.05 -0.01 -0.05 0.05 -0.04 0.04 0.02 24 1 -0.10 -0.04 -0.07 -0.02 -0.06 0.06 -0.04 0.00 -0.02 25 8 0.02 0.02 -0.05 0.07 0.06 -0.06 -0.01 -0.01 -0.01 26 6 0.17 -0.01 0.10 0.02 -0.01 -0.02 0.04 -0.01 0.02 27 1 0.01 -0.13 0.41 -0.18 -0.38 0.27 0.03 0.03 0.06 28 1 0.09 0.04 -0.13 -0.26 0.16 -0.34 0.07 -0.03 0.02 29 1 0.54 0.02 0.15 0.45 0.11 0.07 0.06 -0.02 0.02 30 1 0.05 -0.11 -0.04 -0.02 -0.07 0.07 0.03 -0.02 -0.02 31 1 0.08 -0.03 0.07 0.01 -0.03 0.03 0.03 -0.00 0.05 32 1 -0.03 0.03 0.06 0.06 0.07 -0.09 0.03 -0.06 -0.00 33 8 -0.06 0.07 -0.05 -0.10 0.04 0.02 -0.07 -0.02 -0.05 34 1 -0.20 0.04 -0.21 -0.22 0.14 -0.07 0.66 0.03 0.71 16 17 18 A A A Frequencies -- 321.7151 354.1879 419.7369 Red. masses -- 4.0375 4.2845 4.4799 Frc consts -- 0.2462 0.3167 0.4650 IR Inten -- 8.7959 22.8482 20.1544 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.06 -0.10 0.02 -0.02 0.08 -0.09 0.09 2 6 -0.09 -0.00 -0.04 -0.12 0.21 0.02 0.06 0.08 0.10 3 6 -0.06 0.01 -0.14 -0.07 0.08 0.00 0.06 0.16 -0.05 4 6 0.05 0.02 -0.07 -0.01 -0.03 0.01 0.07 0.11 -0.09 5 6 0.06 0.00 0.05 0.01 -0.07 0.00 0.12 -0.11 -0.04 6 6 0.04 0.01 0.08 -0.00 0.10 0.02 -0.05 0.08 0.03 7 6 -0.07 -0.01 -0.00 -0.02 0.03 -0.02 0.00 0.04 0.02 8 6 -0.07 -0.01 -0.13 -0.00 -0.07 -0.04 0.06 -0.06 -0.07 9 1 -0.11 -0.03 -0.17 0.04 -0.18 -0.05 0.05 -0.28 -0.15 10 1 -0.18 -0.06 0.05 -0.03 -0.02 -0.01 0.01 -0.02 0.02 11 7 0.07 0.02 0.04 0.04 0.04 0.01 -0.06 0.02 0.03 12 8 0.18 0.05 -0.01 0.07 -0.01 -0.01 -0.04 -0.04 0.01 13 8 0.01 0.00 -0.00 0.06 0.00 0.01 -0.13 -0.04 -0.02 14 1 0.11 -0.01 0.09 0.04 -0.26 -0.04 0.29 -0.38 -0.02 15 1 0.17 0.04 -0.13 0.05 -0.16 -0.02 0.13 -0.01 -0.12 16 1 -0.19 -0.02 -0.00 -0.17 0.44 0.04 -0.07 0.23 0.15 17 6 -0.07 -0.07 0.15 -0.06 -0.10 -0.08 0.10 0.01 -0.00 18 6 -0.01 -0.02 0.09 -0.05 -0.09 -0.09 0.10 0.08 -0.05 19 6 0.06 0.08 -0.08 0.01 0.04 -0.01 -0.02 -0.10 0.04 20 6 -0.00 0.05 -0.09 0.12 0.03 0.06 -0.08 -0.06 -0.01 21 6 -0.02 0.09 -0.09 0.13 0.01 0.06 0.01 -0.03 -0.09 22 6 -0.07 0.02 0.06 0.08 -0.10 -0.02 0.01 -0.03 -0.02 23 1 -0.12 0.05 0.08 0.19 -0.20 -0.06 -0.07 -0.01 0.02 24 1 -0.03 0.12 -0.13 0.17 0.02 0.08 0.04 0.03 -0.13 25 8 -0.08 -0.08 0.03 0.11 -0.05 0.07 -0.06 0.09 0.00 26 6 0.05 -0.01 0.05 -0.02 -0.05 -0.07 -0.09 0.09 0.04 27 1 0.11 0.20 -0.00 0.02 -0.12 -0.21 -0.10 0.05 0.03 28 1 0.22 -0.12 0.12 -0.08 -0.01 -0.04 -0.12 0.10 0.04 29 1 -0.07 -0.04 0.02 -0.14 0.01 -0.06 -0.09 0.07 0.03 30 1 0.14 0.10 -0.15 -0.10 0.14 0.02 0.03 -0.21 0.06 31 1 0.02 -0.03 0.12 -0.10 -0.10 -0.10 0.14 0.17 -0.13 32 1 0.03 -0.06 0.05 -0.15 0.04 -0.01 0.03 -0.18 0.14 33 8 0.03 -0.07 0.05 -0.17 0.02 0.07 -0.06 -0.13 0.06 34 1 -0.37 -0.12 -0.38 -0.07 0.16 0.22 -0.06 -0.04 0.09 19 20 21 A A A Frequencies -- 420.6868 432.2076 435.0620 Red. masses -- 3.9802 2.6275 4.0521 Frc consts -- 0.4150 0.2892 0.4519 IR Inten -- 13.9925 23.0169 6.7709 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.01 -0.00 0.00 -0.01 -0.00 -0.06 0.03 2 6 -0.10 -0.03 -0.00 -0.01 0.03 -0.00 -0.08 -0.02 0.02 3 6 -0.10 -0.04 0.00 0.04 -0.16 -0.02 -0.11 0.04 0.00 4 6 -0.08 -0.03 0.03 -0.04 0.12 0.02 -0.08 0.01 0.02 5 6 -0.07 -0.02 0.02 0.02 -0.07 -0.01 -0.04 -0.08 0.01 6 6 0.02 0.00 -0.00 0.04 -0.13 -0.02 -0.00 0.05 0.01 7 6 -0.05 -0.01 -0.03 -0.06 0.21 0.03 -0.05 -0.00 -0.02 8 6 -0.06 -0.01 -0.02 0.04 -0.14 -0.02 -0.05 -0.04 -0.03 9 1 -0.03 -0.00 0.01 -0.01 0.03 0.01 0.00 -0.15 -0.03 10 1 -0.09 -0.02 -0.01 -0.19 0.66 0.10 -0.07 -0.08 -0.01 11 7 0.06 0.02 0.00 0.02 -0.05 -0.01 0.04 0.03 0.01 12 8 0.09 0.03 -0.01 -0.00 0.01 -0.00 0.09 0.01 -0.01 13 8 0.11 0.03 0.03 -0.00 0.03 0.01 0.09 0.02 0.03 14 1 -0.12 -0.02 -0.02 -0.02 0.04 0.00 -0.04 -0.23 -0.04 15 1 -0.06 -0.02 0.02 -0.14 0.45 0.07 -0.04 -0.06 0.00 16 1 -0.11 -0.04 0.00 -0.09 0.36 0.04 -0.13 -0.01 0.03 17 6 0.00 0.06 -0.03 -0.00 0.00 -0.00 0.05 0.07 -0.04 18 6 0.09 0.21 -0.15 -0.00 -0.00 0.00 0.01 -0.00 0.03 19 6 -0.10 -0.16 0.14 0.00 0.00 -0.00 0.04 0.05 -0.04 20 6 -0.03 -0.07 0.07 -0.00 -0.00 0.00 -0.07 -0.10 0.07 21 6 0.04 0.12 -0.05 -0.00 -0.00 0.01 -0.10 -0.17 0.13 22 6 -0.04 -0.04 0.06 0.00 0.01 -0.00 0.11 0.22 -0.16 23 1 -0.09 -0.15 0.14 0.01 0.02 -0.01 0.21 0.44 -0.32 24 1 0.13 0.28 -0.18 -0.01 -0.01 0.01 -0.15 -0.27 0.20 25 8 0.04 0.02 -0.05 0.00 -0.00 -0.00 0.02 0.06 -0.05 26 6 0.04 -0.03 -0.01 0.00 -0.00 -0.00 -0.00 0.02 0.00 27 1 0.03 -0.01 0.01 0.00 -0.00 0.00 -0.05 -0.06 0.07 28 1 0.03 -0.02 0.02 0.00 -0.00 -0.00 -0.06 0.06 -0.04 29 1 0.06 -0.07 -0.03 0.01 -0.00 -0.00 0.09 0.01 0.01 30 1 -0.17 -0.26 0.24 0.00 0.01 -0.01 0.12 0.16 -0.15 31 1 0.21 0.42 -0.33 -0.00 -0.00 0.00 -0.01 -0.05 0.07 32 1 -0.05 -0.02 0.01 -0.00 -0.01 -0.00 -0.01 -0.07 0.04 33 8 0.08 -0.04 0.00 0.01 -0.00 0.01 0.07 -0.07 0.02 34 1 0.04 -0.13 -0.07 -0.05 0.00 -0.05 -0.01 -0.14 -0.09 22 23 24 A A A Frequencies -- 463.9066 477.2638 527.8789 Red. masses -- 3.3898 4.4250 4.0525 Frc consts -- 0.4298 0.5939 0.6653 IR Inten -- 5.2993 1.5660 158.2775 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.12 -0.07 -0.06 0.05 -0.05 0.06 0.16 2 6 -0.05 0.10 0.12 0.02 0.05 0.11 0.04 -0.17 0.17 3 6 0.03 -0.12 -0.07 0.08 -0.00 -0.05 -0.01 0.01 -0.03 4 6 0.04 -0.14 -0.08 0.10 -0.01 -0.09 -0.08 0.08 -0.08 5 6 -0.04 0.18 0.02 0.07 0.08 -0.02 -0.02 -0.07 -0.09 6 6 0.03 -0.10 -0.00 0.01 -0.02 0.00 -0.01 0.03 -0.03 7 6 -0.01 -0.05 -0.02 0.05 -0.00 0.00 -0.01 0.04 -0.06 8 6 -0.04 0.09 -0.05 0.05 0.05 -0.05 0.04 -0.03 -0.08 9 1 -0.16 0.42 -0.02 -0.03 0.15 -0.06 0.07 -0.19 -0.11 10 1 -0.09 0.09 0.02 0.04 0.04 0.00 0.02 -0.02 -0.07 11 7 0.02 -0.04 0.02 -0.03 -0.02 0.03 -0.01 -0.00 0.10 12 8 0.04 0.04 0.02 -0.03 -0.01 0.03 0.14 0.02 0.07 13 8 -0.03 -0.00 0.01 -0.11 -0.03 -0.02 -0.10 -0.03 0.05 14 1 -0.12 0.52 0.09 0.11 0.18 0.04 -0.01 -0.15 -0.11 15 1 0.04 -0.03 -0.08 0.12 0.00 -0.10 -0.12 0.13 -0.07 16 1 -0.18 0.18 0.17 -0.03 0.12 0.13 0.01 -0.57 0.17 17 6 0.03 -0.02 -0.02 -0.08 -0.00 -0.05 -0.02 0.04 -0.08 18 6 0.06 -0.02 -0.05 -0.12 0.07 -0.06 -0.03 -0.05 -0.05 19 6 0.03 -0.06 -0.03 -0.10 0.10 0.08 -0.02 -0.01 -0.01 20 6 -0.00 -0.07 0.00 -0.04 0.01 0.14 0.07 0.05 -0.02 21 6 0.02 -0.08 -0.03 -0.05 0.08 0.14 -0.00 0.01 0.02 22 6 0.04 0.00 -0.06 -0.01 0.07 -0.05 -0.03 -0.03 -0.02 23 1 0.06 0.04 -0.09 0.11 0.09 -0.13 -0.04 -0.17 0.04 24 1 0.01 -0.07 -0.04 0.04 0.11 0.15 -0.06 -0.10 0.11 25 8 0.02 0.07 0.06 0.04 -0.08 -0.13 0.05 -0.01 0.05 26 6 -0.09 0.07 0.02 0.17 -0.14 -0.07 0.00 -0.01 -0.01 27 1 -0.07 -0.04 -0.06 0.13 -0.02 0.09 0.02 -0.05 -0.06 28 1 -0.17 0.12 0.02 0.25 -0.18 -0.07 -0.03 0.01 -0.01 29 1 -0.14 0.10 0.02 0.29 -0.20 -0.07 -0.04 0.03 0.00 30 1 0.06 -0.06 -0.06 -0.18 0.26 0.07 -0.13 -0.07 0.09 31 1 0.09 -0.01 -0.05 -0.17 0.12 -0.16 -0.09 -0.16 0.03 32 1 -0.10 -0.06 0.18 -0.19 -0.10 0.11 -0.18 0.07 0.21 33 8 -0.03 0.01 -0.01 0.03 -0.10 0.04 0.03 0.14 -0.10 34 1 0.03 -0.04 0.03 0.01 -0.15 0.01 0.19 -0.11 -0.04 25 26 27 A A A Frequencies -- 552.3447 553.7867 591.4511 Red. masses -- 2.7542 4.2349 4.6930 Frc consts -- 0.4951 0.7652 0.9673 IR Inten -- 13.0365 77.3521 20.0184 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.04 -0.01 0.00 0.12 -0.14 -0.04 -0.07 2 6 -0.01 0.08 -0.01 0.00 -0.04 0.11 -0.04 -0.01 -0.04 3 6 -0.01 -0.00 0.02 0.01 0.01 -0.08 -0.01 -0.00 0.01 4 6 -0.04 -0.05 -0.00 0.06 0.04 -0.04 0.07 0.01 0.04 5 6 -0.06 0.02 -0.04 0.05 -0.02 0.15 0.07 0.02 0.01 6 6 -0.01 -0.01 -0.03 -0.01 -0.02 0.11 0.04 0.02 -0.01 7 6 -0.00 -0.01 -0.05 -0.08 -0.04 0.15 0.05 0.01 -0.03 8 6 -0.01 0.01 0.01 -0.07 -0.02 -0.05 0.04 0.02 -0.00 9 1 -0.01 0.10 0.04 -0.19 -0.07 -0.14 0.07 0.04 0.03 10 1 0.02 0.03 -0.05 -0.22 -0.09 0.21 0.07 0.02 -0.04 11 7 0.01 -0.01 0.04 0.01 0.02 -0.14 0.00 0.00 0.01 12 8 0.07 0.02 0.02 -0.16 -0.03 -0.11 -0.05 -0.02 0.03 13 8 -0.03 -0.01 0.04 0.19 0.06 -0.07 -0.06 -0.01 -0.04 14 1 -0.10 0.03 -0.07 0.18 -0.00 0.25 0.07 0.00 -0.00 15 1 -0.08 -0.11 0.01 0.17 0.10 -0.09 0.10 0.00 0.02 16 1 -0.06 0.31 0.01 -0.10 -0.18 0.15 -0.00 0.10 -0.05 17 6 0.13 0.12 -0.10 0.04 0.08 -0.10 -0.11 0.17 -0.02 18 6 -0.00 0.01 0.04 -0.01 -0.02 -0.03 -0.05 0.04 -0.02 19 6 -0.01 0.01 0.06 -0.02 -0.00 0.02 -0.07 -0.12 -0.15 20 6 0.03 0.17 -0.11 0.05 0.10 -0.05 0.14 -0.03 -0.10 21 6 -0.01 -0.03 0.02 -0.01 -0.01 0.03 -0.06 -0.01 0.00 22 6 0.02 -0.03 0.00 -0.01 -0.02 -0.03 -0.06 0.15 0.10 23 1 -0.13 -0.26 0.20 -0.08 -0.20 0.09 -0.14 0.04 0.19 24 1 -0.11 -0.32 0.28 -0.09 -0.20 0.20 -0.39 -0.18 -0.01 25 8 -0.08 -0.04 -0.04 -0.00 -0.02 0.01 0.19 0.01 0.17 26 6 0.01 -0.01 0.00 0.01 -0.01 -0.00 -0.01 0.00 -0.00 27 1 -0.01 0.07 0.08 0.01 -0.01 0.00 0.04 -0.22 -0.23 28 1 0.09 -0.06 -0.03 0.02 -0.02 -0.02 -0.17 0.11 -0.00 29 1 0.07 -0.02 0.01 0.01 0.01 0.00 -0.18 0.11 0.02 30 1 -0.15 -0.30 0.30 -0.16 -0.18 0.20 -0.18 -0.27 -0.00 31 1 -0.18 -0.24 0.22 -0.13 -0.20 0.10 0.07 -0.09 0.20 32 1 0.05 -0.08 -0.02 -0.13 -0.03 0.18 -0.13 -0.05 -0.08 33 8 0.01 -0.09 0.05 0.02 0.02 -0.03 0.07 -0.13 0.05 34 1 -0.07 0.00 0.00 0.08 -0.11 -0.02 0.02 -0.19 -0.03 28 29 30 A A A Frequencies -- 633.3650 649.0836 657.8565 Red. masses -- 7.1612 7.2153 6.9370 Frc consts -- 1.6926 1.7910 1.7688 IR Inten -- 7.9640 23.1198 39.3531 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.06 -0.04 0.01 -0.01 -0.03 0.00 0.08 2 6 -0.02 0.01 -0.05 -0.12 -0.02 -0.08 -0.17 -0.04 -0.00 3 6 -0.00 0.02 -0.13 -0.10 -0.03 -0.01 -0.15 -0.05 0.00 4 6 -0.26 -0.05 -0.20 0.01 -0.01 0.12 0.07 -0.01 0.22 5 6 -0.29 -0.11 0.19 0.02 -0.02 0.11 0.09 -0.00 0.14 6 6 0.01 -0.02 0.12 0.10 0.03 0.01 0.17 0.04 -0.00 7 6 0.29 0.05 0.22 0.11 0.04 -0.08 0.06 0.05 -0.17 8 6 0.30 0.11 -0.17 0.09 0.04 -0.09 0.05 0.02 -0.13 9 1 0.19 0.12 -0.24 0.20 0.07 -0.01 0.24 0.02 -0.01 10 1 0.17 0.02 0.28 0.05 0.02 -0.05 -0.04 0.00 -0.13 11 7 0.01 0.00 0.00 0.05 0.02 0.01 0.08 0.02 0.01 12 8 -0.03 -0.01 0.03 -0.09 -0.04 0.09 -0.13 -0.06 0.13 13 8 -0.01 -0.00 0.01 -0.09 -0.01 -0.09 -0.12 -0.01 -0.16 14 1 -0.19 -0.09 0.25 -0.07 -0.03 0.05 -0.06 0.00 0.04 15 1 -0.12 -0.02 -0.26 0.12 0.04 0.07 0.21 0.09 0.16 16 1 -0.04 0.07 -0.04 -0.11 -0.03 -0.09 -0.21 -0.27 0.01 17 6 -0.00 0.01 0.02 -0.00 -0.05 -0.08 0.06 -0.00 0.03 18 6 -0.04 0.04 0.03 0.25 -0.20 -0.11 -0.07 0.12 0.06 19 6 -0.04 -0.00 -0.03 0.26 -0.01 0.18 -0.10 0.01 -0.02 20 6 -0.00 -0.01 -0.02 0.02 0.07 0.07 -0.03 0.02 -0.05 21 6 0.03 -0.03 -0.02 -0.20 0.17 0.10 0.18 -0.15 -0.04 22 6 0.04 0.01 0.04 -0.22 -0.01 -0.19 0.22 -0.03 0.06 23 1 0.03 0.03 0.04 -0.16 -0.09 -0.20 0.18 -0.06 0.10 24 1 0.01 -0.01 -0.05 -0.11 0.12 0.20 0.18 -0.23 0.04 25 8 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.10 -0.01 -0.08 26 6 0.00 -0.01 -0.01 -0.03 0.05 0.05 -0.01 -0.01 -0.01 27 1 0.00 -0.01 -0.01 -0.03 0.05 0.04 -0.04 0.10 0.10 28 1 0.00 -0.00 -0.00 -0.02 0.05 0.04 0.08 -0.06 -0.02 29 1 -0.00 -0.01 -0.01 -0.02 0.05 0.04 0.08 -0.05 -0.02 30 1 -0.02 -0.01 -0.05 0.17 -0.01 0.25 -0.07 -0.12 0.01 31 1 -0.01 0.05 0.03 0.17 -0.22 -0.13 -0.11 0.09 0.07 32 1 0.07 0.01 -0.09 0.02 0.03 -0.05 0.00 0.05 0.06 33 8 0.00 -0.01 0.01 0.01 -0.02 -0.01 0.00 0.10 -0.03 34 1 -0.03 0.05 0.00 0.00 -0.06 -0.03 0.05 -0.03 -0.04 31 32 33 A A A Frequencies -- 687.3696 736.1750 747.2910 Red. masses -- 3.8605 2.3859 4.0723 Frc consts -- 1.0747 0.7618 1.3399 IR Inten -- 38.2942 9.4804 2.3166 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.02 -0.01 0.02 0.06 0.01 0.00 2 6 0.01 -0.02 0.00 0.04 -0.11 0.01 0.02 0.02 0.04 3 6 0.05 -0.19 -0.03 0.02 -0.08 -0.01 -0.02 0.08 0.01 4 6 -0.03 0.09 0.01 -0.03 0.07 0.03 -0.01 -0.05 0.04 5 6 0.04 -0.14 -0.02 -0.01 0.00 0.02 -0.03 0.02 0.04 6 6 -0.02 0.08 0.01 -0.03 0.14 0.02 0.06 -0.10 -0.01 7 6 0.05 -0.17 -0.03 0.00 -0.06 -0.03 -0.04 0.03 -0.04 8 6 -0.03 0.10 0.01 -0.02 0.05 -0.01 -0.01 -0.04 -0.06 9 1 -0.18 0.60 0.09 -0.07 0.21 0.01 0.01 -0.09 -0.07 10 1 -0.02 0.04 0.01 -0.02 -0.07 -0.02 -0.12 0.07 -0.01 11 7 -0.08 0.30 0.04 0.07 -0.18 -0.03 -0.00 0.12 0.02 12 8 0.02 -0.09 -0.01 -0.02 0.05 0.03 -0.00 -0.04 0.03 13 8 0.03 -0.09 -0.01 -0.02 0.05 -0.01 0.00 -0.03 -0.04 14 1 0.01 -0.04 -0.00 0.08 -0.37 -0.05 -0.11 0.09 0.02 15 1 -0.11 0.41 0.06 0.08 -0.28 -0.03 0.00 -0.07 0.04 16 1 -0.11 0.40 0.05 -0.20 0.70 0.11 0.03 -0.09 0.04 17 6 0.00 0.00 -0.00 0.03 0.04 -0.03 0.12 0.20 -0.15 18 6 -0.00 -0.00 0.00 -0.03 -0.02 0.02 -0.08 -0.09 0.08 19 6 -0.00 0.00 -0.00 -0.00 0.03 -0.02 0.02 0.10 -0.08 20 6 -0.00 -0.00 0.00 -0.02 -0.04 0.03 -0.09 -0.17 0.14 21 6 0.01 -0.00 -0.00 0.00 0.02 -0.02 0.02 0.09 -0.08 22 6 0.00 -0.01 0.00 -0.03 -0.03 0.01 -0.08 -0.09 0.06 23 1 0.01 -0.01 0.00 -0.05 -0.06 0.04 -0.20 -0.26 0.22 24 1 0.02 0.01 -0.01 0.04 0.09 -0.08 0.12 0.30 -0.25 25 8 -0.00 -0.00 -0.00 0.02 0.00 0.01 0.04 0.02 0.01 26 6 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.01 27 1 -0.00 0.00 0.00 0.01 -0.02 -0.02 0.02 -0.04 -0.04 28 1 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.01 29 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 30 1 0.01 0.01 -0.01 0.03 0.10 -0.07 0.13 0.32 -0.25 31 1 -0.00 0.00 0.00 -0.05 -0.05 0.04 -0.18 -0.26 0.22 32 1 -0.02 -0.01 0.02 0.00 -0.01 0.03 0.01 -0.04 0.03 33 8 0.00 0.02 -0.00 0.01 0.04 -0.01 0.01 -0.06 0.01 34 1 -0.00 -0.00 -0.02 0.01 -0.01 -0.03 -0.01 -0.00 0.01 34 35 36 A A A Frequencies -- 762.2112 770.0411 798.0961 Red. masses -- 2.3766 3.8397 3.5347 Frc consts -- 0.8135 1.3414 1.3265 IR Inten -- 26.7294 25.1143 228.7448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.03 0.23 0.02 0.05 0.03 0.01 0.03 2 6 -0.05 0.11 0.01 0.05 0.10 0.00 -0.08 0.03 -0.02 3 6 0.03 -0.10 -0.02 0.04 -0.04 -0.01 -0.05 0.01 -0.00 4 6 0.01 -0.01 -0.02 -0.04 -0.05 0.07 0.05 0.04 0.11 5 6 0.05 -0.10 -0.03 -0.04 -0.09 0.05 0.04 0.03 0.08 6 6 -0.05 0.14 0.02 0.01 0.07 0.01 -0.07 0.02 -0.01 7 6 0.02 -0.01 0.01 -0.05 -0.00 -0.07 0.08 -0.04 -0.07 8 6 -0.01 0.06 0.02 -0.05 0.04 -0.06 0.10 -0.06 -0.08 9 1 0.03 -0.08 -0.00 0.01 -0.08 -0.07 0.02 0.54 0.08 10 1 0.11 -0.26 -0.04 -0.08 -0.19 -0.06 0.00 0.41 -0.03 11 7 0.02 -0.12 -0.02 0.05 -0.04 -0.00 -0.11 -0.05 -0.02 12 8 -0.01 0.03 -0.02 -0.01 0.00 0.05 0.01 0.04 -0.21 13 8 -0.01 0.03 0.03 -0.01 0.02 -0.05 -0.02 -0.03 0.21 14 1 -0.03 0.25 0.04 -0.20 0.15 0.02 0.12 -0.21 0.06 15 1 -0.16 0.61 0.07 -0.17 0.34 0.14 0.20 -0.15 0.04 16 1 0.12 -0.48 -0.07 0.09 -0.21 -0.01 -0.02 -0.41 -0.05 17 6 0.01 0.06 -0.05 0.06 -0.08 0.06 0.04 0.00 -0.01 18 6 0.01 -0.04 0.01 -0.08 0.08 0.02 -0.02 0.03 0.02 19 6 0.04 0.01 -0.02 -0.10 0.03 0.03 -0.01 0.03 0.01 20 6 -0.02 -0.05 0.04 -0.00 0.06 -0.04 -0.02 -0.01 0.02 21 6 0.04 0.02 0.00 -0.10 -0.04 -0.06 -0.01 -0.01 -0.05 22 6 0.02 -0.01 0.05 -0.11 -0.03 -0.12 -0.02 -0.02 -0.05 23 1 0.02 -0.11 0.10 -0.16 0.19 -0.18 -0.09 -0.05 0.01 24 1 0.05 0.04 -0.01 -0.08 -0.01 -0.08 -0.01 -0.05 -0.00 25 8 -0.04 0.00 -0.03 0.13 0.01 0.11 0.03 0.01 0.03 26 6 -0.02 0.02 0.01 0.06 -0.07 -0.04 0.02 -0.02 -0.01 27 1 -0.03 0.06 0.05 0.10 -0.19 -0.18 0.03 -0.06 -0.05 28 1 0.01 0.00 0.01 -0.04 0.00 -0.03 -0.01 0.00 -0.01 29 1 0.02 -0.00 0.01 -0.05 0.00 -0.03 -0.01 -0.00 -0.01 30 1 0.07 0.03 -0.05 -0.12 0.03 0.05 -0.00 0.01 0.02 31 1 0.02 -0.11 0.09 -0.17 0.17 -0.14 -0.09 -0.01 0.03 32 1 -0.09 0.00 -0.02 0.29 -0.05 0.06 0.07 0.01 0.02 33 8 0.01 -0.06 0.02 -0.04 -0.04 -0.01 -0.00 0.00 -0.01 34 1 0.00 -0.05 0.02 -0.06 0.19 0.05 0.00 -0.01 -0.00 37 38 39 A A A Frequencies -- 799.6512 817.5275 822.8160 Red. masses -- 1.7342 1.8380 2.1466 Frc consts -- 0.6534 0.7238 0.8562 IR Inten -- 73.6375 118.6436 68.8555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.02 0.02 0.04 -0.02 -0.03 -0.03 0.03 2 6 0.01 0.07 0.02 0.06 0.01 0.04 -0.09 -0.01 -0.05 3 6 0.01 0.03 0.01 0.04 0.00 0.01 -0.06 -0.01 -0.01 4 6 -0.03 0.03 -0.04 -0.01 -0.01 0.06 0.02 0.02 -0.08 5 6 -0.03 0.02 -0.03 -0.03 -0.01 0.05 0.04 0.02 -0.07 6 6 0.01 0.06 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 7 6 -0.01 -0.09 0.01 -0.03 0.00 -0.06 0.04 0.00 0.08 8 6 -0.00 -0.12 0.01 -0.01 0.01 -0.08 0.01 -0.01 0.11 9 1 -0.25 0.58 0.09 -0.01 -0.00 -0.10 0.03 -0.01 0.13 10 1 -0.18 0.42 0.10 -0.09 -0.03 -0.03 0.13 0.03 0.04 11 7 0.06 -0.02 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 12 8 -0.01 -0.00 0.09 0.00 0.00 -0.03 -0.00 -0.00 0.03 13 8 0.01 0.02 -0.09 -0.00 -0.00 0.03 0.00 0.00 -0.02 14 1 0.02 -0.19 -0.07 -0.05 -0.05 0.03 0.09 0.04 -0.03 15 1 -0.03 -0.14 -0.04 0.00 -0.04 0.06 0.02 0.03 -0.08 16 1 0.18 -0.46 -0.06 0.10 0.02 0.03 -0.16 -0.05 -0.03 17 6 -0.01 0.00 -0.00 -0.02 0.02 -0.01 0.04 0.01 -0.01 18 6 0.00 -0.01 -0.00 0.02 -0.02 -0.06 0.02 0.09 0.02 19 6 0.00 -0.01 -0.00 0.01 -0.01 -0.06 0.04 0.10 0.00 20 6 0.01 0.00 -0.01 0.04 0.04 -0.03 -0.04 -0.01 0.01 21 6 -0.00 0.00 0.01 -0.04 -0.05 0.11 -0.03 -0.09 -0.03 22 6 0.00 0.01 0.02 -0.00 -0.02 0.10 -0.05 -0.07 -0.04 23 1 0.03 0.02 -0.01 0.27 0.37 -0.25 0.01 0.18 -0.19 24 1 -0.00 0.02 -0.00 0.25 0.54 -0.37 0.24 0.31 -0.32 25 8 -0.01 -0.00 -0.01 -0.04 -0.02 -0.02 0.04 0.01 0.03 26 6 -0.00 0.01 0.00 -0.02 0.02 0.01 0.02 -0.02 -0.02 27 1 -0.01 0.01 0.01 -0.02 0.07 0.04 0.04 -0.05 -0.07 28 1 0.00 0.00 0.00 0.02 -0.00 0.02 -0.02 0.00 -0.01 29 1 0.00 0.00 0.00 0.01 -0.00 0.01 -0.02 -0.01 -0.01 30 1 0.01 -0.00 -0.01 -0.15 -0.21 0.14 -0.14 -0.35 0.33 31 1 0.03 0.01 -0.01 -0.00 -0.16 0.09 -0.25 -0.28 0.29 32 1 -0.03 -0.00 -0.02 -0.02 -0.01 0.01 0.01 0.01 0.00 33 8 -0.00 -0.02 0.01 0.00 -0.03 0.00 0.00 0.03 -0.00 34 1 -0.01 0.03 0.02 -0.01 0.02 0.01 0.01 -0.05 -0.02 40 41 42 A A A Frequencies -- 835.6234 849.2512 870.2002 Red. masses -- 2.0357 1.9517 4.0386 Frc consts -- 0.8375 0.8294 1.8019 IR Inten -- 84.3677 77.5136 32.3858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 -0.06 0.01 -0.02 0.23 0.01 0.17 2 6 0.03 -0.11 -0.01 -0.04 -0.02 0.01 -0.12 -0.00 -0.12 3 6 -0.06 0.18 0.03 -0.03 0.00 -0.00 -0.10 -0.02 -0.04 4 6 0.04 -0.13 -0.01 0.01 0.00 -0.03 0.02 0.01 -0.04 5 6 0.02 -0.07 -0.00 0.02 0.01 -0.02 0.03 0.01 -0.05 6 6 -0.02 0.07 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 7 6 0.01 -0.02 -0.01 0.02 0.00 0.02 0.06 0.00 0.06 8 6 0.03 -0.08 -0.02 0.01 -0.01 0.02 0.01 -0.02 0.13 9 1 -0.08 0.29 0.04 0.01 0.01 0.03 0.12 0.02 0.22 10 1 -0.07 0.22 0.03 0.04 0.01 0.01 0.18 0.08 0.01 11 7 0.00 -0.03 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 12 8 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 13 8 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 14 1 -0.15 0.51 0.08 0.04 0.03 0.00 0.05 0.03 -0.03 15 1 -0.14 0.54 0.08 0.02 0.03 -0.03 0.05 0.04 -0.05 16 1 -0.09 0.38 0.05 -0.06 0.00 0.02 -0.37 -0.09 -0.02 17 6 -0.00 -0.00 0.00 0.05 0.08 -0.07 0.05 0.04 -0.01 18 6 0.00 -0.00 -0.01 -0.03 -0.03 0.10 -0.04 -0.12 -0.14 19 6 0.00 -0.00 -0.01 -0.02 -0.06 0.11 -0.11 -0.09 -0.13 20 6 0.00 -0.00 0.00 0.04 0.10 -0.08 0.05 0.02 -0.00 21 6 -0.00 0.00 0.01 -0.02 -0.09 0.00 -0.04 0.09 0.12 22 6 -0.00 0.00 0.01 -0.03 -0.05 -0.01 0.02 0.04 0.09 23 1 0.01 0.01 0.00 0.05 0.15 -0.15 0.09 0.02 0.06 24 1 -0.00 0.02 -0.01 0.19 0.23 -0.24 -0.04 0.21 -0.00 25 8 -0.00 -0.00 -0.00 0.00 -0.02 0.03 -0.04 -0.01 -0.02 26 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.01 0.01 0.01 27 1 -0.00 0.00 0.00 0.02 -0.02 -0.04 -0.03 0.07 0.06 28 1 0.00 0.00 0.00 -0.01 -0.00 0.00 0.02 -0.01 0.01 29 1 0.00 0.00 0.00 -0.02 -0.00 -0.00 0.03 -0.01 0.00 30 1 -0.02 -0.02 0.01 0.33 0.46 -0.35 -0.18 0.23 -0.23 31 1 -0.00 -0.02 0.01 0.17 0.39 -0.25 0.02 -0.03 -0.21 32 1 -0.00 -0.01 -0.01 -0.10 0.02 -0.00 0.43 -0.06 0.12 33 8 0.00 0.04 -0.00 0.01 -0.02 0.00 -0.02 -0.02 -0.02 34 1 0.01 -0.01 -0.02 0.02 -0.08 -0.01 -0.02 0.07 0.01 43 44 45 A A A Frequencies -- 927.6381 956.0250 976.4342 Red. masses -- 5.2033 1.5052 1.3646 Frc consts -- 2.6381 0.8106 0.7666 IR Inten -- 317.0489 17.4036 0.7289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.48 0.06 0.01 -0.08 -0.02 0.00 -0.01 -0.01 2 6 0.00 -0.11 -0.04 -0.02 0.01 0.02 -0.01 0.00 0.01 3 6 -0.02 0.04 -0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.00 4 6 -0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 5 6 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.01 6 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 6 0.01 -0.01 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.01 8 6 -0.00 -0.02 0.03 0.00 -0.00 0.00 -0.00 -0.00 0.01 9 1 0.01 0.01 0.05 0.01 0.01 0.01 0.02 0.01 0.03 10 1 0.02 0.12 0.01 0.02 -0.03 -0.01 0.02 -0.00 -0.02 11 7 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 8 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 8 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 0.00 0.04 0.00 0.02 -0.00 0.01 0.02 -0.00 0.03 15 1 -0.00 -0.00 -0.01 0.02 0.01 -0.02 0.02 0.01 -0.02 16 1 -0.17 0.17 0.04 -0.01 -0.03 0.02 -0.00 -0.00 0.01 17 6 -0.05 -0.00 0.02 0.03 0.04 -0.04 0.01 0.01 -0.01 18 6 -0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.05 -0.09 0.08 19 6 0.02 0.05 0.01 0.01 0.01 -0.02 0.04 0.07 -0.06 20 6 -0.02 -0.01 0.02 -0.01 -0.01 0.01 -0.00 -0.01 0.01 21 6 0.09 -0.01 -0.08 0.03 0.08 -0.05 -0.01 -0.02 0.02 22 6 -0.01 -0.07 0.00 -0.06 -0.10 0.09 0.02 0.03 -0.02 23 1 0.16 0.23 -0.24 0.31 0.58 -0.44 -0.09 -0.17 0.14 24 1 -0.03 -0.36 0.24 -0.22 -0.35 0.29 0.05 0.11 -0.09 25 8 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 27 1 -0.01 -0.00 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 28 1 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 1 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 30 1 -0.09 -0.13 0.17 -0.05 -0.11 0.07 -0.22 -0.42 0.33 31 1 0.03 0.09 -0.08 0.08 0.15 -0.12 0.27 0.53 -0.44 32 1 -0.01 0.31 0.10 -0.01 -0.07 -0.02 -0.00 -0.01 -0.01 33 8 -0.01 -0.27 -0.03 0.00 0.04 0.01 0.00 0.00 -0.00 34 1 0.02 -0.25 0.02 -0.00 0.05 -0.00 0.00 0.01 0.00 46 47 48 A A A Frequencies -- 981.9645 984.2181 985.4302 Red. masses -- 2.9274 1.2728 1.2936 Frc consts -- 1.6631 0.7264 0.7401 IR Inten -- 90.7715 0.2008 0.1396 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.03 -0.00 -0.01 -0.00 0.00 0.00 0.00 2 6 -0.03 -0.00 -0.04 -0.00 0.01 0.00 -0.00 0.00 -0.00 3 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 4 6 0.02 -0.03 0.19 -0.01 0.04 0.01 -0.02 0.08 0.01 5 6 0.04 0.05 -0.22 0.02 -0.06 -0.01 0.03 -0.10 -0.02 6 6 0.01 0.00 -0.00 -0.01 0.02 0.00 -0.00 0.00 0.00 7 6 0.02 -0.02 0.23 0.03 -0.10 -0.01 -0.02 0.06 0.01 8 6 0.04 0.03 -0.17 -0.02 0.07 0.01 0.02 -0.05 -0.01 9 1 -0.22 0.01 -0.34 0.13 -0.46 -0.09 -0.09 0.31 0.05 10 1 -0.24 -0.16 0.35 -0.19 0.64 0.11 0.11 -0.39 -0.05 11 7 -0.02 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 12 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 13 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 14 1 -0.23 -0.05 -0.44 -0.12 0.40 0.05 -0.18 0.61 0.08 15 1 -0.26 -0.08 0.32 0.08 -0.30 -0.04 0.15 -0.52 -0.07 16 1 -0.05 -0.01 -0.03 0.01 -0.02 -0.00 0.00 -0.02 -0.00 17 6 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 18 6 -0.01 -0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 19 6 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 20 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 1 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.00 -0.00 0.00 24 1 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 26 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 27 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 28 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 29 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 1 -0.04 -0.05 0.05 -0.00 -0.01 0.01 -0.00 0.00 -0.00 31 1 0.04 0.09 -0.09 0.01 0.01 -0.01 -0.00 -0.00 -0.00 32 1 0.01 0.00 0.03 0.01 -0.00 -0.01 -0.00 0.00 0.00 33 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 34 1 0.01 -0.05 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1025.7923 1040.7846 1057.2521 Red. masses -- 2.6996 7.1393 3.1177 Frc consts -- 1.6737 4.5564 2.0533 IR Inten -- 6.2562 107.0094 264.5394 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.04 0.01 -0.03 0.10 0.06 -0.22 2 6 0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.10 -0.07 0.24 3 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.12 -0.04 0.08 4 6 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.07 5 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.08 0.03 -0.07 6 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 0.01 0.03 7 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.03 8 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.04 9 1 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.12 0.04 0.04 10 1 0.00 0.00 -0.01 -0.02 -0.01 0.01 -0.23 -0.10 0.14 11 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.04 0.01 0.01 12 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.00 -0.04 13 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.02 14 1 -0.00 -0.00 0.00 0.03 0.00 0.01 0.23 0.05 0.04 15 1 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.05 0.01 -0.06 16 1 0.01 -0.00 -0.01 0.05 0.01 -0.01 -0.14 -0.02 0.26 17 6 -0.02 0.02 0.00 0.02 -0.00 0.01 0.01 -0.05 0.01 18 6 0.01 -0.12 -0.15 0.12 -0.11 -0.05 0.00 0.01 -0.01 19 6 0.04 0.11 0.16 -0.01 -0.04 -0.06 0.00 -0.00 0.00 20 6 -0.01 0.00 -0.00 -0.21 0.10 -0.01 -0.01 -0.01 -0.01 21 6 0.00 -0.12 -0.16 -0.00 0.02 0.03 -0.03 0.02 0.00 22 6 0.04 0.10 0.16 0.07 0.02 0.07 0.01 0.03 0.01 23 1 -0.18 0.29 0.22 0.11 -0.01 0.07 -0.04 -0.04 0.08 24 1 -0.30 -0.12 -0.35 0.15 0.02 0.13 -0.10 0.03 -0.05 25 8 -0.00 0.01 0.00 -0.17 0.30 0.25 0.01 -0.01 -0.00 26 6 0.01 -0.01 -0.00 0.19 -0.31 -0.27 0.00 0.01 0.01 27 1 0.02 -0.03 -0.02 0.15 -0.19 -0.14 0.01 -0.01 -0.01 28 1 -0.02 0.01 -0.00 0.09 -0.22 -0.16 -0.01 0.01 0.00 29 1 -0.02 0.01 0.00 0.12 -0.17 -0.19 -0.01 0.01 0.01 30 1 -0.26 0.36 0.26 0.18 -0.22 -0.13 0.04 -0.01 -0.02 31 1 -0.26 -0.12 -0.32 0.30 -0.10 0.04 -0.09 -0.05 0.01 32 1 0.04 -0.04 0.00 -0.03 0.02 -0.03 0.16 0.02 -0.22 33 8 0.00 0.01 0.00 0.00 -0.00 0.00 0.03 -0.03 -0.02 34 1 0.00 0.01 0.00 0.01 -0.04 -0.01 -0.13 0.65 0.09 52 53 54 A A A Frequencies -- 1115.7920 1122.5136 1132.9099 Red. masses -- 3.6345 1.4332 1.3509 Frc consts -- 2.6660 1.0640 1.0216 IR Inten -- 665.1817 50.9778 24.0414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.02 0.01 -0.04 0.01 -0.01 -0.04 2 6 0.04 0.02 -0.02 -0.00 -0.01 0.04 -0.01 -0.01 0.04 3 6 0.02 0.01 -0.03 0.01 0.02 -0.09 0.00 0.01 -0.04 4 6 -0.03 0.00 -0.07 0.03 0.00 0.06 0.02 0.00 0.03 5 6 -0.03 -0.01 0.00 -0.03 -0.01 0.03 -0.01 -0.01 0.02 6 6 0.27 0.07 0.02 -0.02 0.00 -0.05 -0.01 0.00 -0.03 7 6 -0.00 -0.00 0.02 0.02 0.00 0.04 0.01 0.00 0.02 8 6 -0.06 -0.03 0.10 -0.03 -0.02 0.04 -0.02 -0.01 0.01 9 1 -0.10 -0.04 0.08 -0.29 -0.06 -0.14 -0.17 -0.03 -0.09 10 1 -0.36 -0.13 0.20 0.43 0.15 -0.15 0.24 0.08 -0.08 11 7 0.17 0.05 0.02 -0.01 0.00 -0.02 -0.00 0.00 -0.01 12 8 -0.10 -0.01 -0.15 0.01 0.00 0.02 0.01 0.00 0.01 13 8 -0.13 -0.06 0.13 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 -0.59 -0.10 -0.42 -0.32 -0.06 -0.18 -0.17 -0.03 -0.10 15 1 0.10 0.05 -0.14 0.28 0.09 -0.05 0.17 0.06 -0.04 16 1 0.03 -0.00 -0.02 -0.22 -0.06 0.12 -0.08 -0.03 0.07 17 6 -0.01 0.00 -0.00 -0.01 -0.03 -0.02 -0.02 0.02 0.02 18 6 0.00 0.00 0.00 -0.03 0.02 0.01 0.05 -0.02 0.01 19 6 0.00 0.00 0.00 0.04 -0.00 0.02 -0.05 0.01 -0.02 20 6 0.01 -0.00 0.00 -0.01 -0.01 -0.02 0.02 0.01 0.02 21 6 0.00 -0.00 -0.00 -0.04 0.03 0.01 0.06 -0.04 -0.01 22 6 -0.00 0.00 0.00 0.04 0.01 0.03 -0.06 0.01 -0.04 23 1 0.00 0.00 -0.00 0.16 -0.10 0.00 -0.28 0.17 0.03 24 1 -0.01 -0.00 -0.01 -0.21 0.04 -0.10 0.32 -0.06 0.15 25 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 26 6 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.02 -0.00 -0.01 27 1 -0.00 0.00 0.00 0.02 -0.04 -0.04 -0.03 0.07 0.06 28 1 -0.00 0.00 0.00 -0.03 0.02 -0.00 0.04 -0.04 0.00 29 1 -0.00 0.00 0.00 -0.03 0.01 0.01 0.05 -0.02 -0.01 30 1 -0.01 0.01 0.01 0.26 -0.18 -0.05 -0.39 0.28 0.10 31 1 0.02 0.00 0.01 -0.22 0.02 -0.10 0.43 -0.03 0.23 32 1 -0.09 -0.02 0.05 -0.16 -0.03 0.04 -0.02 -0.07 -0.01 33 8 -0.00 0.01 0.00 0.01 -0.01 -0.01 0.01 -0.00 -0.00 34 1 0.02 -0.09 -0.01 -0.04 0.21 0.03 -0.04 0.20 0.03 55 56 57 A A A Frequencies -- 1169.0342 1181.8684 1190.6210 Red. masses -- 1.2716 1.3617 1.2907 Frc consts -- 1.0239 1.1207 1.0780 IR Inten -- 1.2405 1988.4933 40.3353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.00 0.01 0.04 -0.01 0.02 2 6 -0.00 -0.00 0.00 0.02 0.01 0.02 0.01 0.00 -0.02 3 6 0.00 0.00 -0.00 -0.04 -0.01 0.01 0.00 0.00 -0.01 4 6 -0.00 0.00 0.00 0.06 0.02 -0.01 0.00 -0.00 0.00 5 6 0.00 0.00 0.00 -0.04 -0.01 -0.00 -0.00 -0.00 -0.00 6 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 7 6 0.00 0.00 0.00 -0.03 -0.01 0.00 -0.01 -0.00 -0.00 8 6 -0.00 -0.00 -0.00 0.05 0.01 0.01 0.01 0.00 0.01 9 1 -0.00 -0.00 -0.00 0.36 0.07 0.22 0.10 0.02 0.07 10 1 0.00 0.00 -0.00 -0.36 -0.13 0.15 -0.08 -0.03 0.03 11 7 0.00 0.00 -0.00 -0.10 -0.03 -0.01 -0.01 -0.00 0.00 12 8 -0.00 -0.00 -0.00 0.03 0.00 0.04 0.00 0.00 0.00 13 8 -0.00 -0.00 0.00 0.04 0.01 -0.02 0.00 0.00 -0.00 14 1 0.00 0.00 0.00 -0.39 -0.08 -0.26 -0.00 0.00 -0.00 15 1 -0.00 -0.00 0.00 0.51 0.18 -0.21 -0.02 -0.01 0.02 16 1 -0.00 0.00 0.00 0.12 0.04 -0.02 -0.07 -0.02 0.01 17 6 0.00 0.00 -0.00 -0.02 0.01 0.00 -0.09 0.02 -0.03 18 6 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.01 0.03 0.04 19 6 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.03 0.03 20 6 0.00 0.00 -0.00 -0.01 0.01 -0.00 0.05 -0.03 -0.00 21 6 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.02 -0.01 -0.03 22 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.03 -0.02 23 1 -0.00 -0.00 0.00 -0.01 0.01 0.00 0.45 -0.37 -0.16 24 1 0.01 0.01 -0.01 0.08 -0.01 0.04 -0.41 0.01 -0.28 25 8 0.02 0.04 -0.04 0.01 -0.00 -0.00 -0.03 0.02 0.01 26 6 -0.05 -0.10 0.08 -0.00 0.00 0.00 0.01 -0.02 -0.01 27 1 0.11 0.21 -0.17 0.00 -0.01 -0.01 -0.00 0.02 0.03 28 1 0.30 -0.32 -0.51 0.01 -0.00 -0.00 -0.02 0.01 0.00 29 1 -0.16 0.57 0.31 0.00 -0.00 -0.00 -0.01 0.01 -0.00 30 1 0.00 0.00 -0.00 0.07 -0.05 -0.02 -0.22 0.21 0.12 31 1 0.00 0.00 -0.00 -0.04 -0.00 -0.02 0.36 0.03 0.26 32 1 0.00 0.00 -0.00 0.10 0.01 -0.03 0.00 -0.09 0.06 33 8 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.00 34 1 -0.00 0.00 0.00 -0.01 0.05 0.01 -0.03 0.15 0.02 58 59 60 A A A Frequencies -- 1198.5360 1202.9714 1238.2488 Red. masses -- 1.6170 1.5257 1.5295 Frc consts -- 1.3685 1.3009 1.3817 IR Inten -- 2.2673 59.9316 80.1555 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.02 -0.03 0.02 -0.03 0.05 -0.02 0.02 2 6 0.01 -0.00 -0.03 -0.01 -0.00 0.04 -0.02 0.00 0.05 3 6 0.01 0.01 -0.02 -0.02 -0.01 0.03 -0.03 -0.02 0.06 4 6 -0.01 -0.00 0.01 0.01 0.00 -0.01 0.00 0.00 -0.02 5 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 6 6 0.01 0.00 0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 7 6 -0.00 0.00 -0.01 0.01 -0.00 0.01 0.01 0.00 0.02 8 6 0.01 -0.00 0.01 -0.01 -0.00 -0.02 -0.03 -0.00 -0.04 9 1 0.07 0.01 0.05 -0.10 -0.01 -0.08 -0.23 -0.03 -0.17 10 1 -0.06 -0.02 0.02 0.09 0.03 -0.03 0.25 0.08 -0.09 11 7 0.00 -0.00 0.00 0.00 0.00 -0.01 0.03 0.01 -0.00 12 8 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.01 13 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 14 1 0.06 0.01 0.04 -0.08 -0.01 -0.05 -0.01 0.00 -0.02 15 1 -0.13 -0.05 0.06 0.18 0.07 -0.09 0.16 0.06 -0.10 16 1 -0.12 -0.04 0.02 0.16 0.05 -0.02 0.34 0.11 -0.08 17 6 -0.11 0.05 -0.02 0.12 -0.04 0.03 -0.12 0.09 0.02 18 6 -0.05 0.02 -0.01 0.00 0.01 0.01 -0.03 -0.01 -0.03 19 6 0.06 -0.02 0.02 -0.02 -0.01 -0.03 0.04 -0.00 0.02 20 6 0.07 -0.01 0.03 0.07 -0.01 0.03 -0.02 0.02 0.01 21 6 0.05 -0.04 -0.02 -0.05 0.02 -0.01 0.02 -0.03 -0.03 22 6 -0.05 0.01 -0.01 0.02 -0.02 -0.02 -0.01 -0.01 -0.02 23 1 -0.10 0.05 -0.01 -0.01 0.00 -0.00 0.20 -0.18 -0.09 24 1 0.11 -0.05 0.01 -0.35 0.03 -0.19 0.16 -0.04 0.06 25 8 0.01 0.03 0.04 0.01 0.02 0.03 0.01 -0.01 -0.00 26 6 -0.08 -0.02 -0.08 -0.07 -0.01 -0.06 0.00 0.01 0.01 27 1 -0.20 0.39 0.36 -0.17 0.34 0.32 0.02 -0.04 -0.04 28 1 0.25 -0.22 0.02 0.20 -0.18 0.02 -0.01 0.01 -0.00 29 1 0.31 -0.12 -0.07 0.25 -0.09 -0.05 -0.01 0.00 0.00 30 1 0.30 -0.21 -0.06 -0.20 0.13 0.03 0.15 -0.10 -0.02 31 1 -0.18 0.03 -0.09 -0.06 0.00 -0.02 0.03 -0.01 0.01 32 1 -0.02 -0.19 0.11 0.08 0.24 -0.16 0.59 0.06 -0.20 33 8 0.02 -0.01 -0.01 -0.02 0.01 0.01 -0.01 0.01 0.01 34 1 -0.06 0.29 0.04 0.07 -0.37 -0.05 0.05 -0.27 -0.04 61 62 63 A A A Frequencies -- 1254.4157 1268.8542 1275.7323 Red. masses -- 3.4957 1.4561 4.6840 Frc consts -- 3.2409 1.3812 4.4915 IR Inten -- 696.0869 26.5957 354.6344 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 -0.01 -0.03 0.02 0.07 -0.02 0.01 0.01 2 6 -0.01 0.00 0.03 0.01 -0.01 -0.06 0.00 -0.00 -0.01 3 6 -0.00 -0.00 0.00 -0.07 -0.03 0.11 -0.01 -0.00 0.01 4 6 0.00 -0.00 0.00 -0.00 0.00 -0.03 0.01 0.01 -0.03 5 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.01 -0.06 6 6 -0.02 -0.01 -0.00 0.02 0.01 -0.01 -0.02 -0.04 0.22 7 6 -0.00 -0.00 0.00 0.03 0.01 0.01 -0.00 0.01 -0.06 8 6 0.00 0.00 -0.00 -0.02 -0.00 -0.04 -0.00 0.00 -0.04 9 1 0.03 0.01 0.02 -0.23 -0.04 -0.19 0.11 0.03 0.04 10 1 -0.00 -0.00 0.00 0.08 0.03 -0.01 0.48 0.18 -0.28 11 7 0.01 0.00 0.00 -0.00 0.00 -0.02 -0.03 -0.06 0.37 12 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.08 0.00 -0.17 13 8 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.11 0.05 -0.16 14 1 -0.03 -0.00 -0.02 0.10 0.02 0.06 -0.42 -0.07 -0.37 15 1 0.06 0.02 -0.02 0.23 0.09 -0.14 -0.09 -0.03 0.01 16 1 -0.06 -0.00 0.05 0.48 0.14 -0.23 0.08 0.02 -0.04 17 6 -0.04 -0.04 -0.07 0.04 -0.01 0.01 0.01 -0.00 0.00 18 6 -0.01 0.06 0.06 -0.00 0.01 0.01 0.00 0.00 0.00 19 6 0.02 0.01 0.03 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 20 6 0.26 -0.16 -0.02 0.04 -0.02 0.00 0.01 -0.00 0.00 21 6 0.12 -0.00 0.07 0.00 0.01 0.01 -0.00 0.00 0.00 22 6 -0.12 0.04 -0.03 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 23 1 -0.31 0.18 0.02 -0.04 0.03 -0.01 -0.01 0.01 -0.00 24 1 -0.05 -0.00 -0.03 -0.06 0.01 -0.03 -0.02 0.00 -0.01 25 8 -0.19 0.09 -0.02 -0.03 0.01 -0.00 -0.01 0.00 -0.00 26 6 0.09 -0.07 -0.02 0.02 -0.01 -0.00 0.00 -0.00 -0.00 27 1 0.09 -0.12 -0.08 0.01 -0.02 -0.01 0.00 -0.00 -0.00 28 1 -0.27 0.19 0.02 -0.04 0.03 0.00 -0.01 0.01 0.00 29 1 -0.28 0.16 0.04 -0.05 0.03 0.01 -0.01 0.00 0.00 30 1 0.00 0.03 0.05 -0.05 0.04 0.01 -0.02 0.01 0.00 31 1 -0.35 0.07 -0.13 -0.11 0.01 -0.06 -0.03 0.00 -0.02 32 1 0.11 0.31 -0.15 -0.23 -0.28 0.25 -0.03 -0.06 0.04 33 8 -0.02 0.01 0.01 0.03 -0.02 -0.02 0.01 -0.00 -0.00 34 1 0.06 -0.34 -0.05 -0.09 0.47 0.06 -0.02 0.11 0.01 64 65 66 A A A Frequencies -- 1303.0599 1332.5156 1335.0758 Red. masses -- 2.2742 1.9010 1.9766 Frc consts -- 2.2751 1.9887 2.0758 IR Inten -- 58.5591 161.7552 2095.8295 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 -0.05 0.02 -0.00 -0.00 0.03 0.02 -0.05 2 6 -0.01 -0.01 0.02 -0.00 0.00 -0.01 -0.01 -0.00 -0.03 3 6 0.06 0.03 -0.05 0.00 -0.00 0.01 0.04 0.00 0.07 4 6 0.01 0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.01 0.04 5 6 0.00 -0.00 0.02 -0.01 -0.00 -0.01 -0.05 -0.01 -0.03 6 6 -0.01 -0.00 -0.00 -0.02 -0.00 -0.02 -0.14 -0.03 -0.09 7 6 -0.02 -0.01 -0.01 0.01 0.00 -0.00 0.02 0.01 -0.00 8 6 0.01 -0.00 0.02 0.01 0.00 0.00 0.04 0.01 0.01 9 1 0.10 0.02 0.08 -0.02 -0.00 -0.02 -0.12 -0.02 -0.11 10 1 -0.02 -0.00 -0.01 -0.07 -0.02 0.03 -0.31 -0.11 0.15 11 7 0.01 0.00 -0.02 0.02 0.00 0.02 0.13 0.02 0.11 12 8 0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.03 -0.00 -0.04 13 8 -0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.02 14 1 -0.09 -0.02 -0.05 0.04 0.01 0.03 0.19 0.03 0.15 15 1 -0.15 -0.06 0.09 0.10 0.03 -0.04 0.52 0.18 -0.19 16 1 -0.11 -0.05 0.05 -0.04 -0.01 0.01 -0.28 -0.10 0.07 17 6 0.06 0.11 0.17 -0.01 0.01 0.01 -0.01 0.00 0.01 18 6 -0.04 -0.01 -0.03 -0.10 0.00 -0.06 0.01 -0.00 0.01 19 6 0.06 -0.07 -0.05 0.03 -0.03 -0.02 -0.00 0.00 0.00 20 6 0.08 0.01 0.07 0.05 0.11 0.17 -0.02 -0.01 -0.03 21 6 -0.05 -0.00 -0.04 -0.03 -0.02 -0.04 0.00 0.00 0.00 22 6 0.02 -0.07 -0.07 0.07 -0.07 -0.04 -0.01 0.01 0.01 23 1 0.11 -0.14 -0.11 -0.42 0.32 0.12 0.09 -0.07 -0.02 24 1 0.10 -0.01 0.05 -0.31 -0.01 -0.22 0.09 -0.00 0.06 25 8 -0.06 0.02 -0.01 -0.04 -0.01 -0.03 0.01 -0.00 0.01 26 6 0.04 -0.02 0.00 0.04 -0.01 0.02 -0.01 0.00 -0.00 27 1 0.05 -0.07 -0.05 0.05 -0.06 -0.04 -0.01 0.01 0.00 28 1 -0.10 0.07 0.00 -0.09 0.08 -0.01 0.02 -0.02 0.01 29 1 -0.10 0.05 0.02 -0.11 0.04 0.02 0.03 -0.01 -0.00 30 1 -0.22 0.16 0.05 0.29 -0.25 -0.11 -0.04 0.04 0.02 31 1 -0.36 0.00 -0.23 0.42 -0.00 0.26 -0.06 -0.00 -0.04 32 1 0.35 -0.56 0.02 -0.13 0.04 0.03 -0.11 -0.37 0.15 33 8 0.02 0.01 0.02 -0.00 0.00 0.00 -0.01 0.03 0.02 34 1 -0.02 0.10 0.01 0.00 -0.04 -0.01 0.05 -0.25 -0.03 67 68 69 A A A Frequencies -- 1343.4450 1365.5314 1372.8569 Red. masses -- 2.2401 1.6851 2.4712 Frc consts -- 2.3821 1.8513 2.7442 IR Inten -- 2035.8472 503.5007 153.4919 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 0.00 -0.05 -0.07 0.08 0.03 -0.04 0.01 2 6 0.01 -0.01 0.01 -0.01 -0.00 0.01 -0.03 0.00 -0.07 3 6 -0.02 -0.00 -0.03 0.03 0.02 -0.07 0.07 -0.01 0.21 4 6 0.03 0.01 0.00 -0.01 -0.01 0.05 0.06 0.03 -0.09 5 6 0.02 0.01 -0.03 -0.02 -0.00 -0.01 -0.01 -0.00 -0.01 6 6 -0.16 -0.06 0.09 -0.09 -0.02 -0.06 -0.05 -0.04 0.15 7 6 -0.05 -0.02 0.03 -0.01 -0.01 0.02 0.01 0.01 -0.07 8 6 -0.02 0.00 -0.07 0.02 0.00 0.01 0.01 0.01 -0.05 9 1 0.57 0.11 0.33 0.13 0.03 0.10 -0.15 -0.02 -0.17 10 1 0.31 0.11 -0.14 -0.07 -0.03 0.05 0.02 0.02 -0.08 11 7 0.17 0.06 -0.09 0.10 0.02 0.05 0.02 0.02 -0.10 12 8 -0.02 -0.01 0.02 -0.02 -0.00 -0.02 0.01 -0.00 0.03 13 8 -0.04 -0.02 0.04 -0.02 -0.00 -0.00 -0.01 -0.01 0.02 14 1 -0.21 -0.03 -0.20 0.09 0.01 0.07 -0.30 -0.05 -0.22 15 1 -0.04 -0.02 0.03 0.10 0.03 0.00 -0.00 0.01 -0.06 16 1 0.26 0.07 -0.08 0.19 0.07 -0.07 -0.56 -0.16 0.12 17 6 0.00 -0.03 -0.04 0.01 0.04 0.03 -0.01 0.04 0.04 18 6 0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.03 0.01 -0.01 19 6 -0.03 0.02 0.01 0.03 -0.03 -0.01 0.05 -0.03 -0.01 20 6 -0.01 -0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.01 21 6 0.02 0.00 0.02 -0.03 -0.00 -0.02 -0.04 -0.00 -0.03 22 6 -0.00 0.01 0.01 0.01 -0.01 -0.00 0.02 -0.01 -0.00 23 1 -0.07 0.06 0.03 0.07 -0.04 -0.03 0.08 -0.05 -0.02 24 1 -0.08 0.01 -0.05 0.11 -0.01 0.07 0.16 -0.01 0.09 25 8 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 26 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 1 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.01 -0.02 -0.02 28 1 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 29 1 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 30 1 0.08 -0.07 -0.03 -0.10 0.08 0.04 -0.10 0.09 0.04 31 1 0.08 -0.00 0.05 -0.09 0.01 -0.05 -0.06 0.01 -0.03 32 1 -0.02 -0.30 0.13 -0.03 0.73 -0.22 -0.27 0.40 -0.05 33 8 0.00 0.02 0.01 0.02 -0.04 -0.04 0.00 -0.01 -0.02 34 1 0.01 -0.06 -0.01 -0.08 0.45 0.05 -0.02 0.09 0.01 70 71 72 A A A Frequencies -- 1386.4160 1451.4413 1464.0031 Red. masses -- 1.8279 2.5522 1.8991 Frc consts -- 2.0701 3.1678 2.3981 IR Inten -- 49.9123 58.6531 276.1000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.01 0.06 -0.01 0.03 0.04 -0.08 0.00 0.02 2 6 -0.05 -0.02 -0.02 -0.06 -0.02 0.01 0.10 0.03 -0.02 3 6 0.10 0.02 0.05 0.03 0.01 0.00 0.02 0.00 0.02 4 6 0.03 0.01 -0.02 0.03 0.01 -0.03 -0.06 -0.03 0.06 5 6 -0.02 -0.01 0.02 0.02 -0.00 0.05 -0.07 -0.00 -0.11 6 6 -0.03 -0.01 -0.01 -0.04 -0.01 -0.04 0.10 0.02 0.07 7 6 -0.00 0.00 -0.03 0.01 0.00 -0.02 -0.02 -0.01 0.03 8 6 0.02 0.00 0.01 0.03 0.00 0.03 -0.07 -0.01 -0.06 9 1 -0.19 -0.02 -0.13 -0.15 -0.02 -0.09 0.24 0.05 0.15 10 1 -0.13 -0.04 0.02 -0.13 -0.05 0.04 0.29 0.10 -0.10 11 7 0.02 0.01 0.00 0.01 -0.00 0.01 -0.01 -0.00 -0.02 12 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 13 8 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 14 1 -0.11 -0.03 -0.04 -0.16 -0.04 -0.08 0.36 0.07 0.20 15 1 -0.04 -0.01 0.01 -0.18 -0.06 0.07 0.42 0.14 -0.15 16 1 -0.17 -0.05 0.02 0.15 0.05 -0.08 -0.36 -0.12 0.15 17 6 0.04 -0.04 -0.05 -0.02 -0.08 -0.12 0.00 -0.02 -0.04 18 6 0.05 -0.02 0.01 -0.12 0.07 0.00 -0.03 0.02 0.00 19 6 -0.09 0.06 0.01 0.13 -0.03 0.04 0.03 -0.01 0.01 20 6 -0.01 0.00 -0.00 0.01 -0.09 -0.10 0.00 -0.02 -0.03 21 6 0.08 -0.00 0.05 -0.13 0.07 -0.00 -0.03 0.02 0.01 22 6 -0.04 0.01 -0.01 0.13 -0.04 0.04 0.04 -0.02 0.01 23 1 -0.08 0.06 -0.00 -0.24 0.28 0.18 -0.10 0.10 0.05 24 1 -0.30 0.01 -0.19 0.26 0.06 0.26 0.03 0.02 0.05 25 8 0.01 -0.01 -0.01 -0.00 0.02 0.03 -0.00 0.01 0.01 26 6 0.00 0.00 0.00 -0.02 -0.00 -0.02 -0.01 0.00 -0.00 27 1 -0.01 0.02 0.03 -0.01 -0.02 -0.03 0.00 -0.02 -0.03 28 1 -0.00 0.00 -0.02 0.04 -0.04 0.13 0.03 -0.02 0.01 29 1 -0.02 -0.02 -0.01 0.11 0.08 0.03 0.04 -0.00 0.00 30 1 0.18 -0.17 -0.09 -0.16 0.22 0.16 -0.05 0.06 0.05 31 1 0.10 -0.02 0.02 0.22 0.07 0.23 0.06 0.03 0.06 32 1 0.67 -0.07 -0.19 0.33 -0.21 0.01 0.32 -0.01 -0.11 33 8 0.02 -0.01 -0.02 0.00 0.01 -0.00 0.01 -0.01 -0.00 34 1 -0.06 0.31 0.03 -0.01 0.03 -0.00 -0.02 0.09 0.01 73 74 75 A A A Frequencies -- 1473.1582 1485.2934 1496.7656 Red. masses -- 1.1759 1.0449 1.0591 Frc consts -- 1.5035 1.3582 1.3980 IR Inten -- 8.0021 12.5595 43.3215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 6 0.00 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 6 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 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 1 0.01 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 10 1 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 13 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 15 1 0.02 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 16 1 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 17 6 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 18 6 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.01 -0.01 -0.00 19 6 -0.03 0.02 0.01 0.00 -0.00 -0.00 -0.02 0.01 -0.00 20 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 0.01 21 6 -0.03 -0.00 -0.02 0.00 0.00 -0.00 0.01 -0.01 0.00 22 6 0.00 0.01 0.02 0.00 0.00 -0.00 -0.01 0.00 -0.01 23 1 0.08 -0.05 -0.01 -0.00 0.00 -0.00 0.01 -0.02 -0.02 24 1 0.12 -0.01 0.08 -0.01 -0.02 0.01 -0.04 -0.00 -0.03 25 8 0.03 -0.03 -0.01 -0.00 -0.01 0.01 -0.02 0.00 -0.01 26 6 0.04 -0.07 -0.05 -0.02 -0.04 0.03 -0.04 -0.00 -0.03 27 1 -0.08 0.38 0.40 0.28 0.52 -0.41 0.06 -0.28 -0.33 28 1 -0.38 0.22 0.36 -0.41 0.24 -0.13 0.17 -0.12 0.59 29 1 -0.21 0.50 0.13 0.46 -0.16 0.02 0.47 0.39 0.18 30 1 0.07 -0.06 -0.02 -0.00 0.00 0.00 0.03 -0.03 -0.02 31 1 0.07 -0.01 0.02 -0.00 -0.00 0.00 0.00 -0.01 -0.01 32 1 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.02 0.01 0.00 33 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 34 1 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 76 77 78 A A A Frequencies -- 1501.2842 1538.4916 1548.1689 Red. masses -- 4.2978 2.3549 6.0413 Frc consts -- 5.7071 3.2840 8.5313 IR Inten -- 62.9933 178.3811 8.7315 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.03 0.01 -0.01 -0.01 -0.00 -0.00 2 6 -0.03 -0.02 0.05 -0.00 -0.00 -0.00 0.06 0.01 0.04 3 6 -0.01 0.02 -0.19 0.00 0.00 -0.00 -0.07 -0.02 -0.01 4 6 -0.04 -0.03 0.11 -0.00 -0.00 0.00 0.32 0.10 -0.02 5 6 -0.05 0.01 -0.17 0.00 0.00 -0.00 -0.26 -0.07 -0.03 6 6 -0.05 -0.06 0.32 0.00 0.00 0.00 -0.04 -0.01 -0.03 7 6 0.12 0.07 -0.20 -0.00 -0.00 0.00 0.35 0.10 -0.00 8 6 0.06 -0.01 0.17 -0.00 -0.00 -0.00 -0.32 -0.08 -0.07 9 1 -0.49 -0.10 -0.21 0.01 0.00 0.01 0.14 0.00 0.29 10 1 -0.40 -0.12 0.03 0.01 0.00 -0.00 -0.25 -0.12 0.31 11 7 0.01 0.02 -0.10 -0.00 -0.00 -0.00 0.00 -0.01 0.04 12 8 -0.00 -0.00 0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 13 8 0.01 -0.00 0.02 0.00 0.00 -0.00 0.01 0.00 -0.01 14 1 0.20 0.06 0.00 0.01 0.00 0.00 0.04 -0.02 0.22 15 1 0.25 0.08 -0.02 0.01 0.00 -0.00 -0.33 -0.14 0.29 16 1 0.32 0.09 -0.08 -0.00 -0.01 0.00 0.01 -0.01 0.06 17 6 -0.00 -0.00 -0.00 0.13 -0.04 0.04 0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 -0.09 -0.03 -0.10 -0.00 -0.00 -0.00 19 6 -0.00 0.00 0.00 -0.08 0.10 0.07 -0.00 0.00 -0.00 20 6 0.00 -0.00 -0.00 0.15 -0.08 0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.09 -0.01 -0.08 -0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 -0.07 0.08 0.05 -0.00 0.00 0.00 23 1 -0.01 0.00 0.00 0.34 -0.24 -0.07 0.01 -0.01 -0.00 24 1 -0.00 0.00 0.00 0.40 -0.04 0.22 0.01 -0.00 0.00 25 8 -0.00 0.00 0.00 -0.03 0.02 0.00 -0.00 0.00 -0.00 26 6 -0.00 0.00 0.00 -0.01 0.02 0.02 -0.00 0.00 0.00 27 1 -0.00 -0.00 0.00 0.01 -0.09 -0.10 0.00 -0.00 -0.00 28 1 0.00 -0.00 -0.00 0.11 -0.06 -0.15 0.00 -0.00 -0.00 29 1 -0.00 -0.00 -0.00 0.04 -0.18 -0.05 0.00 -0.00 -0.00 30 1 0.00 0.00 0.00 0.35 -0.25 -0.07 0.00 -0.00 -0.00 31 1 -0.00 -0.00 0.00 0.40 -0.04 0.20 0.00 -0.00 0.00 32 1 0.03 -0.04 0.00 -0.04 0.01 0.00 0.05 0.00 -0.03 33 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 34 1 0.00 -0.02 -0.00 -0.00 0.02 0.00 -0.00 -0.00 -0.00 79 80 81 A A A Frequencies -- 1586.5836 1610.5234 1641.4278 Red. masses -- 4.8630 6.0347 5.7566 Frc consts -- 7.2125 9.2224 9.1382 IR Inten -- 54.4453 22.6775 37.8103 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.03 -0.02 0.02 0.04 -0.02 0.01 0.01 2 6 0.36 0.11 -0.03 0.02 0.01 -0.00 -0.03 -0.01 -0.00 3 6 -0.33 -0.10 -0.02 -0.02 -0.00 0.00 0.08 0.02 0.01 4 6 -0.07 -0.01 -0.03 -0.00 -0.00 -0.00 -0.12 -0.03 0.00 5 6 0.17 0.04 0.07 0.01 0.00 0.00 0.11 0.03 0.03 6 6 -0.13 -0.04 -0.01 -0.01 -0.00 0.00 -0.03 -0.01 -0.00 7 6 0.08 0.03 -0.03 0.00 0.00 -0.00 0.10 0.03 -0.01 8 6 0.04 0.01 0.03 0.01 0.00 0.00 -0.11 -0.03 -0.02 9 1 -0.27 -0.05 -0.18 -0.04 -0.00 -0.02 0.08 0.01 0.11 10 1 -0.17 -0.06 0.08 -0.01 -0.00 0.00 -0.08 -0.03 0.08 11 7 0.04 0.01 -0.00 0.00 0.00 -0.00 -0.03 -0.01 -0.00 12 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 13 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 14 1 -0.19 -0.03 -0.21 -0.01 -0.00 -0.01 -0.06 -0.00 -0.10 15 1 -0.15 -0.04 -0.01 -0.01 -0.00 -0.00 0.10 0.04 -0.10 16 1 -0.43 -0.15 0.29 -0.02 -0.00 0.01 0.03 0.01 -0.02 17 6 0.01 0.00 0.01 -0.05 -0.18 -0.26 0.17 -0.11 -0.03 18 6 -0.02 -0.00 -0.01 0.16 0.06 0.19 -0.25 0.07 -0.08 19 6 0.00 0.00 0.01 -0.01 -0.11 -0.14 0.25 -0.16 -0.03 20 6 -0.00 -0.01 -0.02 0.09 0.19 0.30 -0.14 0.09 0.02 21 6 0.01 0.01 0.01 -0.16 -0.08 -0.21 0.20 -0.07 0.05 22 6 0.01 -0.01 -0.01 -0.04 0.14 0.15 -0.24 0.17 0.05 23 1 -0.03 0.02 -0.00 0.28 -0.11 0.05 0.30 -0.25 -0.12 24 1 -0.02 0.01 -0.01 0.39 -0.12 0.12 -0.17 -0.06 -0.19 25 8 -0.00 0.00 0.00 -0.02 -0.01 -0.03 0.01 -0.01 -0.00 26 6 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 -0.01 -0.01 27 1 -0.00 0.00 0.00 0.03 -0.07 -0.07 0.01 0.03 0.04 28 1 -0.00 -0.00 0.00 0.02 -0.00 -0.01 -0.06 0.03 0.07 29 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 0.09 0.02 30 1 0.01 0.00 0.01 -0.17 0.01 -0.10 -0.22 0.23 0.14 31 1 0.04 0.00 0.02 -0.33 0.08 -0.12 0.25 0.07 0.24 32 1 0.28 0.05 -0.13 0.28 -0.11 -0.02 0.03 -0.04 0.01 33 8 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 34 1 -0.01 0.06 0.01 -0.00 0.01 -0.00 0.00 0.00 0.00 82 83 84 A A A Frequencies -- 1642.8571 3017.4332 3028.1843 Red. masses -- 5.9716 1.0331 1.0836 Frc consts -- 9.4960 5.5418 5.8547 IR Inten -- 466.9360 76.1176 37.0154 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.03 -0.03 -0.07 2 6 0.05 0.02 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 -0.18 -0.05 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 6 0.30 0.09 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 -0.27 -0.07 -0.08 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.07 0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 7 6 -0.26 -0.08 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 6 0.27 0.07 0.06 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 1 -0.22 -0.02 -0.30 -0.00 -0.00 0.00 0.02 0.01 -0.03 10 1 0.19 0.09 -0.21 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 7 0.06 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 8 -0.02 -0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.02 -0.01 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 14 1 0.16 0.01 0.27 0.00 -0.00 0.00 0.00 0.00 0.00 15 1 -0.24 -0.11 0.26 0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 -0.04 -0.01 0.04 0.00 0.00 0.00 -0.02 -0.00 -0.04 17 6 0.07 -0.05 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 6 -0.10 0.03 -0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 0.10 -0.06 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 -0.05 0.04 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 21 6 0.08 -0.03 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 22 6 -0.10 0.07 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.12 -0.11 -0.05 0.00 -0.00 -0.00 -0.01 -0.00 -0.02 24 1 -0.07 -0.02 -0.08 0.01 -0.01 -0.01 -0.00 0.00 0.00 25 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 26 6 0.01 -0.01 -0.00 -0.00 -0.03 -0.04 -0.00 -0.00 -0.00 27 1 0.00 0.01 0.01 -0.29 0.05 -0.13 -0.00 0.00 -0.00 28 1 -0.02 0.01 0.03 0.36 0.56 -0.01 0.01 0.01 -0.00 29 1 -0.01 0.04 0.01 -0.07 -0.24 0.62 -0.00 -0.00 0.01 30 1 -0.08 0.09 0.06 -0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.11 0.03 0.10 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.02 -0.03 -0.01 -0.00 -0.00 -0.01 0.31 0.33 0.89 33 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 34 1 0.01 -0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 85 86 87 A A A Frequencies -- 3078.9335 3137.7036 3139.0609 Red. masses -- 1.1069 1.1010 1.0869 Frc consts -- 6.1826 6.3867 6.3102 IR Inten -- 47.5283 27.9001 17.9768 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 -0.03 0.00 -0.08 3 6 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 0.01 0.00 0.01 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 7 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 10 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 11 7 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 14 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.02 15 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 0.00 -0.13 16 1 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.35 -0.02 0.92 17 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 23 1 0.00 -0.00 0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 24 1 -0.00 -0.00 0.00 0.01 -0.02 -0.02 -0.00 0.00 0.00 25 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 26 6 0.04 0.07 -0.05 -0.08 0.00 -0.05 -0.00 0.00 -0.00 27 1 0.01 0.02 -0.01 0.85 -0.16 0.38 0.00 -0.00 0.00 28 1 -0.39 -0.58 -0.00 0.11 0.19 -0.02 0.00 0.00 -0.00 29 1 -0.06 -0.24 0.66 -0.04 -0.08 0.20 -0.00 -0.00 0.00 30 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 31 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.03 -0.03 32 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.04 33 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 34 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 88 89 90 A A A Frequencies -- 3153.6586 3157.5381 3168.4095 Red. masses -- 1.0887 1.0893 1.0872 Frc consts -- 6.3793 6.3989 6.4306 IR Inten -- 28.2564 17.6248 12.9493 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 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 -0.04 0.00 -0.08 0.00 0.00 0.00 -0.00 0.00 -0.00 5 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 7 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 1 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 10 1 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 11 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 1 0.08 0.04 -0.12 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 1 0.40 -0.01 0.88 -0.00 0.00 -0.01 0.00 -0.00 0.01 16 1 0.06 -0.00 0.14 0.00 -0.00 0.00 0.02 -0.00 0.04 17 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.05 -0.04 19 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.02 0.04 20 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 21 6 0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 22 6 -0.00 -0.00 -0.00 -0.04 -0.03 -0.07 -0.00 -0.00 -0.00 23 1 0.00 0.00 0.00 0.51 0.33 0.77 0.03 0.02 0.04 24 1 0.00 0.00 0.00 0.05 -0.10 -0.09 -0.00 0.01 0.01 25 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 26 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 27 1 0.00 -0.00 0.00 -0.02 0.00 -0.01 0.00 -0.00 0.00 28 1 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 29 1 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 30 1 0.00 0.00 0.00 0.03 0.02 0.04 -0.31 -0.19 -0.45 31 1 0.00 -0.01 -0.01 0.01 -0.02 -0.01 -0.30 0.56 0.50 32 1 0.00 0.00 0.01 0.01 0.01 0.02 -0.00 0.00 0.00 33 8 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 34 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 91 92 93 A A A Frequencies -- 3175.7696 3183.5478 3203.9877 Red. masses -- 1.0871 1.0941 1.0924 Frc consts -- 6.4601 6.5330 6.6068 IR Inten -- 13.6916 16.4611 13.6737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 0.00 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 0.01 0.01 -0.02 6 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 6 0.01 -0.00 0.02 0.00 -0.00 0.00 -0.04 0.00 -0.07 8 6 0.04 0.02 -0.07 0.00 0.00 -0.00 0.02 0.01 -0.02 9 1 -0.49 -0.27 0.77 -0.00 -0.00 0.00 -0.14 -0.08 0.22 10 1 -0.12 0.00 -0.26 -0.00 0.00 -0.00 0.39 -0.01 0.83 11 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 12 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.15 -0.07 0.22 15 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.03 16 1 -0.01 -0.00 -0.02 0.01 -0.00 0.02 -0.00 -0.00 -0.00 17 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 0.02 -0.04 -0.03 0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 -0.04 -0.02 -0.06 -0.00 -0.00 -0.00 20 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 1 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 24 1 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 25 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 28 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 29 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 30 1 -0.00 -0.00 -0.00 0.44 0.27 0.63 0.00 0.00 0.00 31 1 -0.00 0.00 0.00 -0.22 0.41 0.36 -0.00 0.00 0.00 32 1 0.01 0.01 0.04 -0.00 -0.00 -0.00 0.00 0.00 0.01 33 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 34 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 94 95 96 A A A Frequencies -- 3206.0665 3206.2988 3768.7372 Red. masses -- 1.0920 1.0912 1.0661 Frc consts -- 6.6132 6.6092 8.9214 IR Inten -- 6.7740 11.1373 12.9155 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 5 6 0.05 0.02 -0.07 -0.00 -0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 6 0.01 -0.00 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 6 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 9 1 0.05 0.03 -0.08 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 1 -0.11 0.00 -0.24 0.01 -0.00 0.01 -0.00 0.00 -0.00 11 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 12 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 1 -0.51 -0.26 0.75 0.02 0.01 -0.03 -0.00 -0.00 0.00 15 1 0.06 -0.00 0.13 -0.00 0.00 -0.01 0.00 -0.00 0.00 16 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 17 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 18 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 0.03 -0.06 -0.05 -0.00 -0.00 0.00 22 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 23 1 0.00 0.00 0.00 0.08 0.05 0.11 0.00 0.00 0.00 24 1 -0.02 0.03 0.03 -0.36 0.68 0.61 -0.00 0.00 0.00 25 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 1 0.00 -0.00 0.00 0.02 -0.00 0.01 -0.00 0.00 -0.00 28 1 0.00 0.00 -0.00 0.01 0.02 -0.00 0.00 0.00 0.00 29 1 -0.00 -0.00 0.00 -0.00 -0.01 0.02 0.00 -0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 31 1 0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.00 -0.00 0.00 32 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 33 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.02 0.04 34 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.69 0.27 -0.67 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 8 and mass 15.99491 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 8 and mass 15.99491 Atom 34 has atomic number 1 and mass 1.00783 Molecular mass: 272.09228 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1797.291415 17238.473767 17500.152424 X 0.999964 -0.007812 -0.003339 Y 0.007999 0.998135 0.060519 Z 0.002860 -0.060543 0.998161 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04819 0.00502 0.00495 Rotational constants (GHZ): 1.00415 0.10469 0.10313 Zero-point vibrational energy 687575.7 (Joules/Mol) 164.33453 (Kcal/Mol) Warning -- explicit consideration of 27 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 14.52 42.70 63.99 78.09 121.18 (Kelvin) 151.20 159.80 190.20 230.69 262.37 323.54 329.12 359.71 370.35 432.77 462.88 509.60 603.91 605.27 621.85 625.96 667.46 686.68 759.50 794.70 796.78 850.97 911.27 933.89 946.51 988.97 1059.19 1075.19 1096.65 1107.92 1148.28 1150.52 1176.24 1183.85 1202.28 1221.88 1252.02 1334.66 1375.51 1404.87 1412.83 1416.07 1417.81 1475.89 1497.46 1521.15 1605.38 1615.05 1630.00 1681.98 1700.44 1713.04 1724.43 1730.81 1781.56 1804.82 1825.60 1835.49 1874.81 1917.19 1920.88 1932.92 1964.70 1975.23 1994.74 2088.30 2106.37 2119.55 2137.01 2153.51 2160.01 2213.55 2227.47 2282.74 2317.18 2361.65 2363.70 4341.41 4356.88 4429.90 4514.46 4516.41 4537.41 4542.99 4558.63 4569.22 4580.42 4609.82 4612.81 4613.15 5422.37 Zero-point correction= 0.261884 (Hartree/Particle) Thermal correction to Energy= 0.279893 Thermal correction to Enthalpy= 0.280838 Thermal correction to Gibbs Free Energy= 0.213061 Sum of electronic and zero-point Energies= -935.715850 Sum of electronic and thermal Energies= -935.697840 Sum of electronic and thermal Enthalpies= -935.696896 Sum of electronic and thermal Free Energies= -935.764672 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 175.636 68.703 142.647 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.702 Rotational 0.889 2.981 34.649 Vibrational 173.858 62.741 65.296 Vibration 1 0.593 1.987 7.992 Vibration 2 0.593 1.984 5.851 Vibration 3 0.595 1.980 5.049 Vibration 4 0.596 1.976 4.655 Vibration 5 0.601 1.960 3.790 Vibration 6 0.605 1.945 3.358 Vibration 7 0.607 1.940 3.250 Vibration 8 0.612 1.921 2.914 Vibration 9 0.622 1.891 2.546 Vibration 10 0.630 1.864 2.304 Vibration 11 0.650 1.803 1.920 Vibration 12 0.651 1.797 1.889 Vibration 13 0.663 1.763 1.731 Vibration 14 0.667 1.750 1.679 Vibration 15 0.693 1.672 1.413 Vibration 16 0.707 1.632 1.301 Vibration 17 0.730 1.567 1.148 Vibration 18 0.782 1.427 0.893 Vibration 19 0.783 1.425 0.890 Vibration 20 0.793 1.400 0.851 Vibration 21 0.796 1.394 0.842 Vibration 22 0.821 1.330 0.755 Vibration 23 0.834 1.300 0.717 Vibration 24 0.883 1.188 0.592 Vibration 25 0.908 1.135 0.539 Vibration 26 0.909 1.131 0.536 Vibration 27 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.996799D-98 -98.001392 -225.656545 Total V=0 0.286195D+23 22.456662 51.708376 Vib (Bot) 0.677882-113 -113.168846 -260.580897 Vib (Bot) 1 0.205261D+02 1.312307 3.021698 Vib (Bot) 2 0.697597D+01 0.843605 1.942472 Vib (Bot) 3 0.465020D+01 0.667471 1.536909 Vib (Bot) 4 0.380712D+01 0.580596 1.336873 Vib (Bot) 5 0.244344D+01 0.388002 0.893409 Vib (Bot) 6 0.195092D+01 0.290239 0.668300 Vib (Bot) 7 0.184360D+01 0.265666 0.611719 Vib (Bot) 8 0.154131D+01 0.187890 0.432632 Vib (Bot) 9 0.126076D+01 0.100632 0.231715 Vib (Bot) 10 0.110053D+01 0.041601 0.095791 Vib (Bot) 11 0.877828D+00 -0.056591 -0.130305 Vib (Bot) 12 0.861477D+00 -0.064756 -0.149107 Vib (Bot) 13 0.780658D+00 -0.107539 -0.247618 Vib (Bot) 14 0.755519D+00 -0.121754 -0.280350 Vib (Bot) 15 0.631975D+00 -0.199300 -0.458906 Vib (Bot) 16 0.583713D+00 -0.233801 -0.538347 Vib (Bot) 17 0.519487D+00 -0.284426 -0.654914 Vib (Bot) 18 0.418415D+00 -0.378392 -0.871280 Vib (Bot) 19 0.417168D+00 -0.379689 -0.874267 Vib (Bot) 20 0.402441D+00 -0.395298 -0.910207 Vib (Bot) 21 0.398905D+00 -0.399131 -0.919033 Vib (Bot) 22 0.365455D+00 -0.437166 -1.006611 Vib (Bot) 23 0.351249D+00 -0.454385 -1.046261 Vib (Bot) 24 0.303563D+00 -0.517751 -1.192166 Vib (Bot) 25 0.283480D+00 -0.547477 -1.260613 Vib (Bot) 26 0.282349D+00 -0.549213 -1.264610 Vib (Bot) 27 0.254680D+00 -0.594005 -1.367747 Vib (V=0) 0.194630D+08 7.289209 16.784024 Vib (V=0) 1 0.210322D+02 1.322885 3.046055 Vib (V=0) 2 0.749387D+01 0.874706 2.014085 Vib (V=0) 3 0.517700D+01 0.714078 1.644225 Vib (V=0) 4 0.433981D+01 0.637471 1.467831 Vib (V=0) 5 0.299408D+01 0.476263 1.096636 Vib (V=0) 6 0.251397D+01 0.400360 0.921864 Vib (V=0) 7 0.241020D+01 0.382053 0.879709 Vib (V=0) 8 0.212038D+01 0.326414 0.751595 Vib (V=0) 9 0.185629D+01 0.268645 0.618578 Vib (V=0) 10 0.170879D+01 0.232688 0.535783 Vib (V=0) 11 0.151024D+01 0.179046 0.412268 Vib (V=0) 12 0.149606D+01 0.174950 0.402837 Vib (V=0) 13 0.142705D+01 0.154440 0.355611 Vib (V=0) 14 0.140599D+01 0.147981 0.340738 Vib (V=0) 15 0.130585D+01 0.115893 0.266853 Vib (V=0) 16 0.126858D+01 0.103319 0.237901 Vib (V=0) 17 0.122102D+01 0.086722 0.199685 Vib (V=0) 18 0.115198D+01 0.061443 0.141478 Vib (V=0) 19 0.115117D+01 0.061141 0.140783 Vib (V=0) 20 0.114184D+01 0.057605 0.132641 Vib (V=0) 21 0.113963D+01 0.056763 0.130703 Vib (V=0) 22 0.111932D+01 0.048954 0.112722 Vib (V=0) 23 0.111104D+01 0.045732 0.105301 Vib (V=0) 24 0.108494D+01 0.035404 0.081521 Vib (V=0) 25 0.107477D+01 0.031316 0.072107 Vib (V=0) 26 0.107421D+01 0.031091 0.071589 Vib (V=0) 27 0.106113D+01 0.025767 0.059330 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.176412D+09 8.246528 18.988333 Rotational 0.833538D+07 6.920925 15.936019 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004175 -0.000004940 0.000000658 2 6 0.000000670 -0.000005361 -0.000002116 3 6 -0.000004592 0.000001867 0.000000047 4 6 0.000000045 -0.000002385 -0.000000211 5 6 -0.000002929 -0.000002037 0.000000574 6 6 -0.000005942 0.000000155 -0.000001389 7 6 -0.000002587 -0.000004739 -0.000003863 8 6 0.000001558 -0.000001446 -0.000000285 9 1 -0.000001714 0.000002582 -0.000001373 10 1 0.000000232 0.000001644 0.000001508 11 7 0.000015281 -0.000001251 0.000000835 12 8 -0.000011586 -0.000002872 0.000010007 13 8 -0.000001154 -0.000001537 -0.000002800 14 1 0.000002803 0.000001340 0.000000193 15 1 -0.000000853 0.000000571 0.000000069 16 1 0.000001648 0.000003165 0.000003278 17 6 -0.000001837 0.000004450 -0.000002032 18 6 -0.000000733 0.000003101 -0.000002498 19 6 0.000005079 -0.000008105 0.000004306 20 6 -0.000007858 0.000008060 -0.000009869 21 6 -0.000000087 0.000001035 0.000003119 22 6 0.000001285 -0.000004081 0.000002283 23 1 0.000000347 0.000001617 -0.000000666 24 1 -0.000000452 0.000001630 -0.000000443 25 8 0.000005990 0.000003210 0.000000862 26 6 0.000001791 -0.000008302 0.000003625 27 1 0.000000456 0.000001360 -0.000000126 28 1 0.000002622 0.000002956 0.000000500 29 1 0.000001200 0.000002534 -0.000000908 30 1 -0.000001212 0.000001395 -0.000001501 31 1 -0.000003942 0.000002042 -0.000000173 32 1 0.000001428 0.000001046 -0.000000922 33 8 0.000000596 0.000002285 -0.000001780 34 1 0.000000272 -0.000000990 0.000001092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015281 RMS 0.000003656 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013824 RMS 0.000002530 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 --- 0.00063 0.00193 0.00332 0.00386 0.00746 Eigenvalues --- 0.01120 0.01207 0.01223 0.01276 0.01548 Eigenvalues --- 0.01709 0.01762 0.01783 0.01821 0.01912 Eigenvalues --- 0.01989 0.02034 0.02155 0.02292 0.02447 Eigenvalues --- 0.02613 0.02691 0.02714 0.02762 0.02835 Eigenvalues --- 0.03109 0.05169 0.07033 0.07842 0.08523 Eigenvalues --- 0.08563 0.10352 0.10696 0.10871 0.10923 Eigenvalues --- 0.11395 0.11688 0.11740 0.12182 0.12469 Eigenvalues --- 0.12599 0.12766 0.14883 0.16056 0.16734 Eigenvalues --- 0.17281 0.17688 0.18244 0.18268 0.18553 Eigenvalues --- 0.19109 0.19240 0.19455 0.19726 0.20238 Eigenvalues --- 0.20995 0.21981 0.23062 0.25018 0.26553 Eigenvalues --- 0.26952 0.28527 0.29460 0.30171 0.32000 Eigenvalues --- 0.32234 0.32429 0.32770 0.32817 0.34134 Eigenvalues --- 0.34505 0.35064 0.35208 0.35251 0.35518 Eigenvalues --- 0.35625 0.35655 0.35889 0.36062 0.36274 Eigenvalues --- 0.36598 0.37121 0.38032 0.38565 0.40516 Eigenvalues --- 0.43649 0.44405 0.45747 0.45958 0.46374 Eigenvalues --- 0.48403 0.51120 0.52087 0.52401 0.54248 Eigenvalues --- 0.58012 Angle between quadratic step and forces= 76.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044621 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82257 0.00000 0.00000 -0.00000 -0.00000 2.82257 R2 2.86583 0.00000 0.00000 0.00003 0.00003 2.86586 R3 2.06634 0.00000 0.00000 0.00000 0.00000 2.06634 R4 2.76528 -0.00000 0.00000 -0.00003 -0.00003 2.76525 R5 2.58726 -0.00000 0.00000 -0.00001 -0.00001 2.58725 R6 2.05170 -0.00000 0.00000 0.00000 0.00000 2.05171 R7 2.74802 0.00000 0.00000 0.00000 0.00000 2.74802 R8 2.74646 0.00000 0.00000 0.00001 0.00001 2.74646 R9 2.56400 -0.00000 0.00000 -0.00001 -0.00001 2.56399 R10 2.05012 0.00000 0.00000 0.00000 0.00000 2.05012 R11 2.69880 -0.00000 0.00000 -0.00001 -0.00001 2.69880 R12 2.04295 -0.00000 0.00000 -0.00000 -0.00000 2.04294 R13 2.69473 0.00000 0.00000 0.00001 0.00001 2.69473 R14 2.58744 0.00001 0.00000 0.00002 0.00002 2.58746 R15 2.56816 0.00000 0.00000 0.00000 0.00000 2.56816 R16 2.04320 0.00000 0.00000 0.00000 0.00000 2.04321 R17 2.04590 0.00000 0.00000 0.00000 0.00000 2.04591 R18 2.41127 -0.00001 0.00000 -0.00003 -0.00003 2.41124 R19 2.41095 -0.00000 0.00000 0.00000 0.00000 2.41095 R20 2.64877 0.00000 0.00000 0.00000 0.00000 2.64877 R21 2.62889 -0.00000 0.00000 -0.00001 -0.00001 2.62888 R22 2.61521 -0.00000 0.00000 -0.00001 -0.00001 2.61520 R23 2.04792 -0.00000 0.00000 -0.00000 -0.00000 2.04792 R24 2.64599 0.00000 0.00000 0.00001 0.00001 2.64601 R25 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R26 2.63334 -0.00000 0.00000 -0.00000 -0.00000 2.63334 R27 2.58033 -0.00001 0.00000 -0.00002 -0.00002 2.58030 R28 2.63781 0.00000 0.00000 0.00000 0.00000 2.63781 R29 2.04240 0.00000 0.00000 0.00000 0.00000 2.04240 R30 2.05014 0.00000 0.00000 0.00000 0.00000 2.05014 R31 2.69742 -0.00001 0.00000 -0.00002 -0.00002 2.69739 R32 2.05480 0.00000 0.00000 0.00000 0.00000 2.05480 R33 2.06525 0.00000 0.00000 0.00001 0.00001 2.06526 R34 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R35 1.82793 -0.00000 0.00000 -0.00000 -0.00000 1.82793 A1 1.96270 -0.00000 0.00000 -0.00005 -0.00005 1.96265 A2 1.91836 0.00000 0.00000 0.00001 0.00001 1.91837 A3 1.89106 0.00000 0.00000 -0.00000 -0.00000 1.89106 A4 1.87775 0.00000 0.00000 -0.00001 -0.00001 1.87774 A5 1.93293 0.00000 0.00000 0.00003 0.00003 1.93296 A6 1.87940 -0.00000 0.00000 0.00002 0.00002 1.87942 A7 2.19883 0.00000 0.00000 0.00004 0.00004 2.19888 A8 2.02728 0.00000 0.00000 0.00000 0.00000 2.02728 A9 2.05707 -0.00000 0.00000 -0.00004 -0.00004 2.05703 A10 2.10131 -0.00000 0.00000 -0.00002 -0.00002 2.10129 A11 2.17538 0.00000 0.00000 0.00002 0.00002 2.17540 A12 2.00649 0.00000 0.00000 0.00000 0.00000 2.00649 A13 2.14181 -0.00000 0.00000 -0.00000 -0.00000 2.14181 A14 2.05659 0.00000 0.00000 -0.00000 -0.00000 2.05659 A15 2.08478 -0.00000 0.00000 0.00000 0.00000 2.08479 A16 2.10686 0.00000 0.00000 0.00000 0.00000 2.10686 A17 2.10604 0.00000 0.00000 0.00004 0.00004 2.10608 A18 2.07028 -0.00000 0.00000 -0.00004 -0.00004 2.07024 A19 2.06306 0.00000 0.00000 0.00000 0.00000 2.06307 A20 2.11038 -0.00001 0.00000 -0.00003 -0.00003 2.11035 A21 2.10973 0.00001 0.00000 0.00003 0.00003 2.10975 A22 2.11518 -0.00000 0.00000 -0.00000 -0.00000 2.11518 A23 2.06670 -0.00000 0.00000 -0.00001 -0.00001 2.06669 A24 2.10129 0.00000 0.00000 0.00001 0.00001 2.10130 A25 2.13296 -0.00000 0.00000 -0.00000 -0.00000 2.13296 A26 2.08057 -0.00000 0.00000 -0.00001 -0.00001 2.08056 A27 2.06959 0.00000 0.00000 0.00001 0.00001 2.06961 A28 2.09905 0.00001 0.00000 0.00002 0.00002 2.09907 A29 2.09678 -0.00000 0.00000 -0.00002 -0.00002 2.09677 A30 2.08735 -0.00000 0.00000 -0.00000 -0.00000 2.08734 A31 2.11870 0.00000 0.00000 0.00001 0.00001 2.11871 A32 2.10778 -0.00000 0.00000 -0.00001 -0.00001 2.10777 A33 2.05668 -0.00000 0.00000 -0.00001 -0.00001 2.05667 A34 2.11480 0.00000 0.00000 0.00001 0.00001 2.11481 A35 2.08921 0.00000 0.00000 0.00003 0.00003 2.08924 A36 2.07915 -0.00000 0.00000 -0.00003 -0.00003 2.07911 A37 2.09894 -0.00000 0.00000 0.00000 0.00000 2.09894 A38 2.11008 0.00000 0.00000 0.00001 0.00001 2.11009 A39 2.07417 -0.00000 0.00000 -0.00001 -0.00001 2.07415 A40 2.08470 -0.00000 0.00000 -0.00001 -0.00001 2.08469 A41 2.02312 0.00000 0.00000 0.00001 0.00001 2.02314 A42 2.17535 -0.00000 0.00000 -0.00000 -0.00000 2.17535 A43 2.08467 0.00000 0.00000 0.00001 0.00001 2.08468 A44 2.11551 -0.00000 0.00000 -0.00001 -0.00001 2.11550 A45 2.08298 0.00000 0.00000 0.00000 0.00000 2.08298 A46 2.12654 0.00000 0.00000 0.00000 0.00000 2.12654 A47 2.08590 0.00000 0.00000 0.00001 0.00001 2.08591 A48 2.07074 -0.00000 0.00000 -0.00002 -0.00002 2.07073 A49 2.06394 -0.00001 0.00000 -0.00001 -0.00001 2.06393 A50 1.84744 -0.00000 0.00000 0.00000 0.00000 1.84745 A51 1.94036 0.00000 0.00000 0.00001 0.00001 1.94037 A52 1.94045 0.00000 0.00000 0.00001 0.00001 1.94047 A53 1.91082 -0.00000 0.00000 -0.00000 -0.00000 1.91082 A54 1.91061 -0.00000 0.00000 -0.00001 -0.00001 1.91061 A55 1.91293 -0.00000 0.00000 -0.00002 -0.00002 1.91292 A56 1.87707 0.00000 0.00000 0.00002 0.00002 1.87709 D1 -2.48485 0.00000 0.00000 0.00040 0.00040 -2.48446 D2 0.65816 0.00000 0.00000 0.00026 0.00026 0.65842 D3 -0.39340 0.00000 0.00000 0.00036 0.00036 -0.39303 D4 2.74962 -0.00000 0.00000 0.00023 0.00023 2.74985 D5 1.65597 0.00000 0.00000 0.00039 0.00039 1.65636 D6 -1.48420 -0.00000 0.00000 0.00026 0.00026 -1.48394 D7 -1.17356 -0.00000 0.00000 -0.00022 -0.00022 -1.17378 D8 1.95986 -0.00000 0.00000 -0.00031 -0.00031 1.95955 D9 2.99476 0.00000 0.00000 -0.00020 -0.00020 2.99456 D10 -0.15500 -0.00000 0.00000 -0.00029 -0.00029 -0.15529 D11 0.94507 -0.00000 0.00000 -0.00024 -0.00024 0.94483 D12 -2.20469 -0.00000 0.00000 -0.00033 -0.00033 -2.20502 D13 3.08401 -0.00000 0.00000 -0.00005 -0.00005 3.08396 D14 0.92369 0.00000 0.00000 -0.00001 -0.00001 0.92367 D15 -1.12499 -0.00000 0.00000 -0.00003 -0.00003 -1.12503 D16 3.12510 0.00000 0.00000 0.00000 0.00000 3.12510 D17 -0.01802 0.00000 0.00000 -0.00001 -0.00001 -0.01803 D18 -0.01793 0.00000 0.00000 0.00013 0.00013 -0.01780 D19 3.12213 0.00000 0.00000 0.00013 0.00013 3.12226 D20 -3.13992 -0.00000 0.00000 -0.00015 -0.00015 -3.14007 D21 0.00008 -0.00000 0.00000 -0.00016 -0.00016 -0.00008 D22 0.00306 -0.00000 0.00000 -0.00014 -0.00014 0.00291 D23 -3.14013 -0.00000 0.00000 -0.00015 -0.00015 -3.14028 D24 3.13875 0.00000 0.00000 0.00016 0.00016 3.13891 D25 -0.01469 0.00000 0.00000 0.00023 0.00023 -0.01447 D26 -0.00430 0.00000 0.00000 0.00015 0.00015 -0.00415 D27 3.12544 0.00000 0.00000 0.00022 0.00022 3.12567 D28 -0.00037 -0.00000 0.00000 0.00001 0.00001 -0.00036 D29 3.14053 -0.00000 0.00000 -0.00002 -0.00002 3.14052 D30 -3.14035 0.00000 0.00000 0.00002 0.00002 -3.14032 D31 0.00056 -0.00000 0.00000 -0.00001 -0.00001 0.00055 D32 -0.00133 0.00000 0.00000 0.00011 0.00011 -0.00122 D33 -3.13779 0.00000 0.00000 0.00011 0.00011 -3.13768 D34 3.14094 0.00000 0.00000 0.00014 0.00014 3.14108 D35 0.00448 0.00000 0.00000 0.00014 0.00014 0.00461 D36 0.00009 -0.00000 0.00000 -0.00010 -0.00010 -0.00002 D37 -3.13519 -0.00000 0.00000 -0.00018 -0.00018 -3.13537 D38 3.13655 -0.00000 0.00000 -0.00010 -0.00010 3.13645 D39 0.00128 -0.00000 0.00000 -0.00018 -0.00018 0.00110 D40 3.13843 0.00000 0.00000 0.00000 0.00000 3.13843 D41 -0.00337 0.00000 0.00000 0.00000 0.00000 -0.00336 D42 0.00210 0.00000 0.00000 -0.00000 -0.00000 0.00210 D43 -3.13970 0.00000 0.00000 0.00000 0.00000 -3.13970 D44 0.00286 -0.00000 0.00000 -0.00004 -0.00004 0.00282 D45 -3.12696 -0.00000 0.00000 -0.00011 -0.00011 -3.12706 D46 3.13801 0.00000 0.00000 0.00004 0.00004 3.13805 D47 0.00819 -0.00000 0.00000 -0.00003 -0.00003 0.00817 D48 3.12841 -0.00000 0.00000 -0.00009 -0.00009 3.12832 D49 -0.02086 0.00000 0.00000 -0.00005 -0.00005 -0.02091 D50 -0.00525 0.00000 0.00000 0.00000 0.00000 -0.00525 D51 3.12867 0.00000 0.00000 0.00004 0.00004 3.12870 D52 -3.12450 0.00000 0.00000 0.00012 0.00012 -3.12438 D53 0.01566 0.00000 0.00000 0.00009 0.00009 0.01575 D54 0.00921 0.00000 0.00000 0.00003 0.00003 0.00924 D55 -3.13382 -0.00000 0.00000 0.00000 0.00000 -3.13381 D56 -0.00138 -0.00000 0.00000 -0.00003 -0.00003 -0.00141 D57 3.13914 0.00000 0.00000 0.00001 0.00001 3.13914 D58 -3.13534 -0.00000 0.00000 -0.00006 -0.00006 -3.13540 D59 0.00518 -0.00000 0.00000 -0.00003 -0.00003 0.00514 D60 0.00428 0.00000 0.00000 0.00002 0.00002 0.00430 D61 -3.14157 0.00000 0.00000 0.00007 0.00007 -3.14150 D62 -3.13626 -0.00000 0.00000 -0.00001 -0.00001 -3.13627 D63 0.00107 0.00000 0.00000 0.00004 0.00004 0.00112 D64 -0.00044 0.00000 0.00000 0.00000 0.00000 -0.00044 D65 3.13435 0.00000 0.00000 -0.00001 -0.00001 3.13434 D66 -3.13738 -0.00000 0.00000 -0.00005 -0.00005 -3.13743 D67 -0.00259 -0.00000 0.00000 -0.00007 -0.00007 -0.00265 D68 3.14156 -0.00000 0.00000 -0.00011 -0.00011 3.14145 D69 -0.00454 0.00000 0.00000 -0.00005 -0.00005 -0.00459 D70 -0.00647 -0.00000 0.00000 -0.00003 -0.00003 -0.00650 D71 3.13655 -0.00000 0.00000 -0.00001 -0.00001 3.13655 D72 -3.14139 -0.00000 0.00000 -0.00002 -0.00002 -3.14140 D73 0.00163 -0.00000 0.00000 0.00001 0.00001 0.00164 D74 -3.13799 0.00000 0.00000 0.00014 0.00014 -3.13785 D75 -1.06451 0.00000 0.00000 0.00014 0.00014 -1.06437 D76 1.07192 0.00000 0.00000 0.00014 0.00014 1.07205 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001467 0.001800 YES RMS Displacement 0.000446 0.001200 YES Predicted change in Energy=-4.855683D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4936 -DE/DX = 0.0 ! ! R2 R(1,17) 1.5165 -DE/DX = 0.0 ! ! R3 R(1,32) 1.0935 -DE/DX = 0.0 ! ! R4 R(1,33) 1.4633 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3691 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0857 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4542 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4534 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3568 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0849 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4281 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0811 -DE/DX = 0.0 ! ! R13 R(6,7) 1.426 -DE/DX = 0.0 ! ! R14 R(6,11) 1.3692 -DE/DX = 0.0 ! ! R15 R(7,8) 1.359 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0812 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0826 -DE/DX = 0.0 ! ! R18 R(11,12) 1.276 -DE/DX = 0.0 ! ! R19 R(11,13) 1.2758 -DE/DX = 0.0 ! ! R20 R(17,18) 1.4017 -DE/DX = 0.0 ! ! R21 R(17,22) 1.3911 -DE/DX = 0.0 ! ! R22 R(18,19) 1.3839 -DE/DX = 0.0 ! ! R23 R(18,31) 1.0837 -DE/DX = 0.0 ! ! R24 R(19,20) 1.4002 -DE/DX = 0.0 ! ! R25 R(19,30) 1.0835 -DE/DX = 0.0 ! ! R26 R(20,21) 1.3935 -DE/DX = 0.0 ! ! R27 R(20,25) 1.3655 -DE/DX = 0.0 ! ! R28 R(21,22) 1.3959 -DE/DX = 0.0 ! ! R29 R(21,24) 1.0808 -DE/DX = 0.0 ! ! R30 R(22,23) 1.0849 -DE/DX = 0.0 ! ! R31 R(25,26) 1.4274 -DE/DX = 0.0 ! ! R32 R(26,27) 1.0874 -DE/DX = 0.0 ! ! R33 R(26,28) 1.0929 -DE/DX = 0.0 ! ! R34 R(26,29) 1.0929 -DE/DX = 0.0 ! ! R35 R(33,34) 0.9673 -DE/DX = 0.0 ! ! A1 A(2,1,17) 112.4544 -DE/DX = 0.0 ! ! A2 A(2,1,32) 109.914 -DE/DX = 0.0 ! ! A3 A(2,1,33) 108.3499 -DE/DX = 0.0 ! ! A4 A(17,1,32) 107.5871 -DE/DX = 0.0 ! ! A5 A(17,1,33) 110.7485 -DE/DX = 0.0 ! ! A6 A(32,1,33) 107.6818 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.9839 -DE/DX = 0.0 ! ! A8 A(1,2,16) 116.1547 -DE/DX = 0.0 ! ! A9 A(3,2,16) 117.8613 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.3961 -DE/DX = 0.0 ! ! A11 A(2,3,8) 124.6403 -DE/DX = 0.0 ! ! A12 A(4,3,8) 114.9635 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.7165 -DE/DX = 0.0 ! ! A14 A(3,4,15) 117.8341 -DE/DX = 0.0 ! ! A15 A(5,4,15) 119.4493 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.7142 -DE/DX = 0.0 ! ! A17 A(4,5,14) 120.6674 -DE/DX = 0.0 ! ! A18 A(6,5,14) 118.6184 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.2047 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.9161 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.8785 -DE/DX = 0.0 ! ! A22 A(6,7,8) 121.191 -DE/DX = 0.0 ! ! A23 A(6,7,10) 118.4131 -DE/DX = 0.0 ! ! A24 A(8,7,10) 120.395 -DE/DX = 0.0 ! ! A25 A(3,8,7) 122.2097 -DE/DX = 0.0 ! ! A26 A(3,8,9) 119.2078 -DE/DX = 0.0 ! ! A27 A(7,8,9) 118.5791 -DE/DX = 0.0 ! ! A28 A(6,11,12) 120.2669 -DE/DX = 0.0 ! ! A29 A(6,11,13) 120.1369 -DE/DX = 0.0 ! ! A30 A(12,11,13) 119.5963 -DE/DX = 0.0 ! ! A31 A(1,17,18) 121.3926 -DE/DX = 0.0 ! ! A32 A(1,17,22) 120.767 -DE/DX = 0.0 ! ! A33 A(18,17,22) 117.8388 -DE/DX = 0.0 ! ! A34 A(17,18,19) 121.1693 -DE/DX = 0.0 ! ! A35 A(17,18,31) 119.703 -DE/DX = 0.0 ! ! A36 A(19,18,31) 119.1262 -DE/DX = 0.0 ! ! A37 A(18,19,20) 120.2602 -DE/DX = 0.0 ! ! A38 A(18,19,30) 120.8988 -DE/DX = 0.0 ! ! A39 A(20,19,30) 118.8409 -DE/DX = 0.0 ! ! A40 A(19,20,21) 119.4446 -DE/DX = 0.0 ! ! A41 A(19,20,25) 115.9165 -DE/DX = 0.0 ! ! A42 A(21,20,25) 124.6384 -DE/DX = 0.0 ! ! A43 A(20,21,22) 119.4431 -DE/DX = 0.0 ! ! A44 A(20,21,24) 121.2099 -DE/DX = 0.0 ! ! A45 A(22,21,24) 119.3459 -DE/DX = 0.0 ! ! A46 A(17,22,21) 121.842 -DE/DX = 0.0 ! ! A47 A(17,22,23) 119.5133 -DE/DX = 0.0 ! ! A48 A(21,22,23) 118.6447 -DE/DX = 0.0 ! ! A49 A(20,25,26) 118.255 -DE/DX = 0.0 ! ! A50 A(25,26,27) 105.8507 -DE/DX = 0.0 ! ! A51 A(25,26,28) 111.1746 -DE/DX = 0.0 ! ! A52 A(25,26,29) 111.1797 -DE/DX = 0.0 ! ! A53 A(27,26,28) 109.4821 -DE/DX = 0.0 ! ! A54 A(27,26,29) 109.4701 -DE/DX = 0.0 ! ! A55 A(28,26,29) 109.603 -DE/DX = 0.0 ! ! A56 A(1,33,34) 107.5479 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -142.3717 -DE/DX = 0.0 ! ! D2 D(17,1,2,16) 37.7098 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) -22.5399 -DE/DX = 0.0 ! ! D4 D(32,1,2,16) 157.5416 -DE/DX = 0.0 ! ! D5 D(33,1,2,3) 94.8804 -DE/DX = 0.0 ! ! D6 D(33,1,2,16) -85.0381 -DE/DX = 0.0 ! ! D7 D(2,1,17,18) -67.2401 -DE/DX = 0.0 ! ! D8 D(2,1,17,22) 112.292 -DE/DX = 0.0 ! ! D9 D(32,1,17,18) 171.587 -DE/DX = 0.0 ! ! D10 D(32,1,17,22) -8.8809 -DE/DX = 0.0 ! ! D11 D(33,1,17,18) 54.1482 -DE/DX = 0.0 ! ! D12 D(33,1,17,22) -126.3196 -DE/DX = 0.0 ! ! D13 D(2,1,33,34) 176.701 -DE/DX = 0.0 ! ! D14 D(17,1,33,34) 52.9233 -DE/DX = 0.0 ! ! D15 D(32,1,33,34) -64.4574 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 179.0552 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -1.0324 -DE/DX = 0.0 ! ! D18 D(16,2,3,4) -1.0275 -DE/DX = 0.0 ! ! D19 D(16,2,3,8) 178.8848 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -179.9044 -DE/DX = 0.0 ! ! D21 D(2,3,4,15) 0.0045 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 0.1751 -DE/DX = 0.0 ! ! D23 D(8,3,4,15) -179.9159 -DE/DX = 0.0 ! ! D24 D(2,3,8,7) 179.8369 -DE/DX = 0.0 ! ! D25 D(2,3,8,9) -0.8419 -DE/DX = 0.0 ! ! D26 D(4,3,8,7) -0.2465 -DE/DX = 0.0 ! ! D27 D(4,3,8,9) 179.0747 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -0.0211 -DE/DX = 0.0 ! ! D29 D(3,4,5,14) 179.9393 -DE/DX = 0.0 ! ! D30 D(15,4,5,6) -179.9286 -DE/DX = 0.0 ! ! D31 D(15,4,5,14) 0.0318 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.0762 -DE/DX = 0.0 ! ! D33 D(4,5,6,11) -179.7824 -DE/DX = 0.0 ! ! D34 D(14,5,6,7) 179.9626 -DE/DX = 0.0 ! ! D35 D(14,5,6,11) 0.2565 -DE/DX = 0.0 ! ! D36 D(5,6,7,8) 0.005 -DE/DX = 0.0 ! ! D37 D(5,6,7,10) -179.633 -DE/DX = 0.0 ! ! D38 D(11,6,7,8) 179.7112 -DE/DX = 0.0 ! ! D39 D(11,6,7,10) 0.0732 -DE/DX = 0.0 ! ! D40 D(5,6,11,12) 179.8186 -DE/DX = 0.0 ! ! D41 D(5,6,11,13) -0.1931 -DE/DX = 0.0 ! ! D42 D(7,6,11,12) 0.1203 -DE/DX = 0.0 ! ! D43 D(7,6,11,13) -179.8913 -DE/DX = 0.0 ! ! D44 D(6,7,8,3) 0.1639 -DE/DX = 0.0 ! ! D45 D(6,7,8,9) -179.1614 -DE/DX = 0.0 ! ! D46 D(10,7,8,3) 179.7948 -DE/DX = 0.0 ! ! D47 D(10,7,8,9) 0.4695 -DE/DX = 0.0 ! ! D48 D(1,17,18,19) 179.2446 -DE/DX = 0.0 ! ! D49 D(1,17,18,31) -1.1952 -DE/DX = 0.0 ! ! D50 D(22,17,18,19) -0.3007 -DE/DX = 0.0 ! ! D51 D(22,17,18,31) 179.2594 -DE/DX = 0.0 ! ! D52 D(1,17,22,21) -179.0204 -DE/DX = 0.0 ! ! D53 D(1,17,22,23) 0.8971 -DE/DX = 0.0 ! ! D54 D(18,17,22,21) 0.5279 -DE/DX = 0.0 ! ! D55 D(18,17,22,23) -179.5545 -DE/DX = 0.0 ! ! D56 D(17,18,19,20) -0.0792 -DE/DX = 0.0 ! ! D57 D(17,18,19,30) 179.8592 -DE/DX = 0.0 ! ! D58 D(31,18,19,20) -179.6418 -DE/DX = 0.0 ! ! D59 D(31,18,19,30) 0.2966 -DE/DX = 0.0 ! ! D60 D(18,19,20,21) 0.245 -DE/DX = 0.0 ! ! D61 D(18,19,20,25) -179.9988 -DE/DX = 0.0 ! ! D62 D(30,19,20,21) -179.6947 -DE/DX = 0.0 ! ! D63 D(30,19,20,25) 0.0615 -DE/DX = 0.0 ! ! D64 D(19,20,21,22) -0.0253 -DE/DX = 0.0 ! ! D65 D(19,20,21,24) 179.5851 -DE/DX = 0.0 ! ! D66 D(25,20,21,22) -179.7587 -DE/DX = 0.0 ! ! D67 D(25,20,21,24) -0.1484 -DE/DX = 0.0 ! ! D68 D(19,20,25,26) 179.9982 -DE/DX = 0.0 ! ! D69 D(21,20,25,26) -0.2599 -DE/DX = 0.0 ! ! D70 D(20,21,22,17) -0.3705 -DE/DX = 0.0 ! ! D71 D(20,21,22,23) 179.7113 -DE/DX = 0.0 ! ! D72 D(24,21,22,17) -179.9882 -DE/DX = 0.0 ! ! D73 D(24,21,22,23) 0.0936 -DE/DX = 0.0 ! ! D74 D(20,25,26,27) -179.7936 -DE/DX = 0.0 ! ! D75 D(20,25,26,28) -60.9918 -DE/DX = 0.0 ! ! D76 D(20,25,26,29) 61.4164 -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 0.102217D+02 0.259809D+02 0.866630D+02 x -0.726884D+01 -0.184756D+02 -0.616278D+02 y 0.242295D+01 0.615851D+01 0.205426D+02 z -0.676579D+01 -0.171969D+02 -0.573627D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.404049D+03 0.598738D+02 0.666186D+02 aniso 0.468035D+03 0.693556D+02 0.771685D+02 xx 0.554595D+03 0.821825D+02 0.914404D+02 yx -0.373960D+01 -0.554151D+00 -0.616576D+00 yy 0.237526D+03 0.351977D+02 0.391628D+02 zx 0.216804D+03 0.321270D+02 0.357461D+02 zy -0.260050D+02 -0.385354D+01 -0.428765D+01 zz 0.420025D+03 0.622412D+02 0.692527D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.01301172 0.11505568 0.02185926 6 -1.94523400 -0.39930457 -1.94476615 6 -1.49348504 -1.12909858 -4.38550858 6 -3.58435129 -1.60710699 -6.10346795 6 -3.23928890 -2.33695509 -8.53705227 6 -0.75491837 -2.67308910 -9.53627568 6 1.34451660 -2.21812810 -7.90933489 6 1.00381302 -1.48434299 -5.47193515 1 2.65471955 -1.13570778 -4.31492198 1 3.22841001 -2.45965192 -8.66252491 7 -0.39753523 -3.40130032 -11.99327449 8 1.83276782 -3.68835272 -12.86366068 8 -2.29523755 -3.79744042 -13.42661851 1 -4.84011531 -2.67732339 -9.75981028 1 -5.48882158 -1.36559597 -5.38397386 1 -3.89772555 -0.16331297 -1.36032220 6 -0.78611252 -0.78284941 2.62342998 6 -2.79400362 0.35828262 3.92040695 6 -3.53476435 -0.48712394 6.28173586 6 -2.28126485 -2.51780902 7.42468412 6 -0.27591927 -3.67356757 6.16877930 6 0.44868813 -2.78798764 3.79207517 1 2.01879648 -3.69998841 2.84019095 1 0.73743463 -5.23663828 7.00622024 8 -3.14956059 -3.21278567 9.75302179 6 -1.93932695 -5.27317465 11.00449772 1 -2.92383901 -5.49936106 12.79384529 1 -2.10160430 -7.01341142 9.90426183 1 0.05297758 -4.86266671 11.36203639 1 -5.08532250 0.40388684 7.27880891 1 -3.78128903 1.93974372 3.07292022 1 1.76978000 -0.85907565 -0.46250146 8 0.53589663 2.83038396 0.04048578 1 1.73065244 3.15234962 1.38593650 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.102217D+02 0.259809D+02 0.866630D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.102217D+02 0.259809D+02 0.866630D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.404049D+03 0.598738D+02 0.666186D+02 aniso 0.468035D+03 0.693556D+02 0.771685D+02 xx 0.271984D+03 0.403038D+02 0.448440D+02 yx -0.264175D+02 -0.391466D+01 -0.435565D+01 yy 0.248823D+03 0.368717D+02 0.410253D+02 zx -0.553842D+02 -0.820709D+01 -0.913162D+01 zy 0.849546D+02 0.125890D+02 0.140071D+02 zz 0.691340D+03 0.102446D+03 0.113987D+03 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C15H14N1O4(1-)\ESSELMAN \31-Mar-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-311+G(2d,p) Freq\\C15H14O4N(-1) (E) intermediate E1cB (H2O)\\-1,1\C ,-0.009610922,-0.0553860394,-0.0269851201\C,0.0371138379,-0.1441927085 ,1.4632805317\C,1.1610717486,-0.0529697379,2.2397339497\C,1.0634450147 ,-0.1362890782,3.6882468985\C,2.1454347916,-0.0498668117,4.5023469607\ 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DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 6 hours 10 minutes 33.8 seconds. Elapsed time: 0 days 6 hours 11 minutes 34.1 seconds. File lengths (MBytes): RWF= 1270 Int= 0 D2E= 0 Chk= 47 Scr= 1 Normal termination of Gaussian 16 at Mon Mar 31 05:37:35 2025.