Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/238651/Gau-121544.inp" -scrdir="/scratch/webmo-1704971/238651/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 121546. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 4-Apr-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=64GB -------------------------------------------------------- #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; -------------------------------------------------- C15H15O4N Knoevenagel 1 alcohol intermediate (H2O) -------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 O 6 B10 5 A9 4 D8 0 C 11 B11 6 A10 5 D9 0 H 12 B12 11 A11 6 D10 0 H 12 B13 11 A12 6 D11 0 H 12 B14 11 A13 6 D12 0 H 5 B15 4 A14 3 D13 0 H 4 B16 3 A15 8 D14 0 O 2 B17 1 A16 3 D15 0 H 18 B18 2 A17 1 D16 0 H 2 B19 1 A18 3 D17 0 C 1 B20 2 A19 3 D18 0 C 21 B21 1 A20 2 D19 0 C 22 B22 21 A21 1 D20 0 C 23 B23 22 A22 21 D21 0 C 24 B24 23 A23 22 D22 0 C 21 B25 22 A24 23 D23 0 H 26 B26 21 A25 22 D24 0 H 25 B27 26 A26 21 D25 0 N 24 B28 23 A27 22 D26 0 O 29 B29 24 A28 23 D27 0 O 29 B30 24 A29 23 D28 0 H 23 B31 24 A30 25 D29 0 H 22 B32 23 A31 24 D30 0 H 1 B33 2 A32 3 D31 0 H 1 B34 2 A33 3 D32 0 Variables: B1 1.54104 B2 1.51491 B3 1.39229 B4 1.39259 B5 1.39557 B6 1.39715 B7 1.3847 B8 1.08524 B9 1.08281 B10 1.36266 B11 1.42097 B12 1.0941 B13 1.09413 B14 1.08773 B15 1.08097 B16 1.08369 B17 1.43107 B18 0.96411 B19 1.0977 B20 1.50855 B21 1.3982 B22 1.38729 B23 1.3879 B24 1.38932 B25 1.39865 B26 1.08218 B27 1.08046 B28 1.47114 B29 1.22658 B30 1.22626 B31 1.08044 B32 1.0842 B33 1.09175 B34 1.09321 A1 112.10585 A2 121.29979 A3 121.44666 A4 119.6934 A5 119.46138 A6 120.02993 A7 119.06781 A8 118.72539 A9 124.65076 A10 118.46669 A11 111.35201 A12 111.35586 A13 105.85191 A14 119.28743 A15 119.44193 A16 106.32299 A17 108.47337 A18 108.0822 A19 113.76764 A20 120.37484 A21 121.29774 A22 118.62813 A23 121.63232 A24 118.50884 A25 119.40038 A26 121.5527 A27 119.14076 A28 117.79012 A29 117.79401 A30 119.68458 A31 119.11607 A32 107.86445 A33 107.66632 D1 76.46269 D2 -178.63363 D3 0.17561 D4 -0.35948 D5 0.11459 D6 -179.44395 D7 -179.3387 D8 -179.99175 D9 -0.28117 D10 -61.13427 D11 61.39919 D12 -179.87005 D13 -179.74256 D14 -179.03173 D15 123.12982 D16 -179.30203 D17 -119.4094 D18 171.86904 D19 -95.76199 D20 179.14671 D21 0.15784 D22 -0.00921 D23 -0.177 D24 179.41424 D25 -179.94805 D26 179.80805 D27 0.43403 D28 -179.60451 D29 -179.66872 D30 -179.39985 D31 49.91818 D32 -65.50471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.541 estimate D2E/DX2 ! ! R2 R(1,21) 1.5086 estimate D2E/DX2 ! ! R3 R(1,34) 1.0918 estimate D2E/DX2 ! ! R4 R(1,35) 1.0932 estimate D2E/DX2 ! ! R5 R(2,3) 1.5149 estimate D2E/DX2 ! ! R6 R(2,18) 1.4311 estimate D2E/DX2 ! ! R7 R(2,20) 1.0977 estimate D2E/DX2 ! ! R8 R(3,4) 1.3923 estimate D2E/DX2 ! ! R9 R(3,8) 1.3978 estimate D2E/DX2 ! ! R10 R(4,5) 1.3926 estimate D2E/DX2 ! ! R11 R(4,17) 1.0837 estimate D2E/DX2 ! ! R12 R(5,6) 1.3956 estimate D2E/DX2 ! ! R13 R(5,16) 1.081 estimate D2E/DX2 ! ! R14 R(6,7) 1.3971 estimate D2E/DX2 ! ! R15 R(6,11) 1.3627 estimate D2E/DX2 ! ! R16 R(7,8) 1.3847 estimate D2E/DX2 ! ! R17 R(7,10) 1.0828 estimate D2E/DX2 ! ! R18 R(8,9) 1.0852 estimate D2E/DX2 ! ! R19 R(11,12) 1.421 estimate D2E/DX2 ! ! R20 R(12,13) 1.0941 estimate D2E/DX2 ! ! R21 R(12,14) 1.0941 estimate D2E/DX2 ! ! R22 R(12,15) 1.0877 estimate D2E/DX2 ! ! R23 R(18,19) 0.9641 estimate D2E/DX2 ! ! R24 R(21,22) 1.3982 estimate D2E/DX2 ! ! R25 R(21,26) 1.3986 estimate D2E/DX2 ! ! R26 R(22,23) 1.3873 estimate D2E/DX2 ! ! R27 R(22,33) 1.0842 estimate D2E/DX2 ! ! R28 R(23,24) 1.3879 estimate D2E/DX2 ! ! R29 R(23,32) 1.0804 estimate D2E/DX2 ! ! R30 R(24,25) 1.3893 estimate D2E/DX2 ! ! R31 R(24,29) 1.4711 estimate D2E/DX2 ! ! R32 R(25,26) 1.3862 estimate D2E/DX2 ! ! R33 R(25,28) 1.0805 estimate D2E/DX2 ! ! R34 R(26,27) 1.0822 estimate D2E/DX2 ! ! R35 R(29,30) 1.2266 estimate D2E/DX2 ! ! R36 R(29,31) 1.2263 estimate D2E/DX2 ! ! A1 A(2,1,21) 113.7676 estimate D2E/DX2 ! ! A2 A(2,1,34) 107.8644 estimate D2E/DX2 ! ! A3 A(2,1,35) 107.6663 estimate D2E/DX2 ! ! A4 A(21,1,34) 109.7139 estimate D2E/DX2 ! ! A5 A(21,1,35) 110.3559 estimate D2E/DX2 ! ! A6 A(34,1,35) 107.2315 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.1059 estimate D2E/DX2 ! ! A8 A(1,2,18) 106.323 estimate D2E/DX2 ! ! A9 A(1,2,20) 108.0822 estimate D2E/DX2 ! ! A10 A(3,2,18) 112.3453 estimate D2E/DX2 ! ! A11 A(3,2,20) 108.4018 estimate D2E/DX2 ! ! A12 A(18,2,20) 109.4792 estimate D2E/DX2 ! ! A13 A(2,3,4) 121.2998 estimate D2E/DX2 ! ! A14 A(2,3,8) 120.636 estimate D2E/DX2 ! ! A15 A(4,3,8) 118.0547 estimate D2E/DX2 ! ! A16 A(3,4,5) 121.4467 estimate D2E/DX2 ! ! A17 A(3,4,17) 119.4419 estimate D2E/DX2 ! ! A18 A(5,4,17) 119.1076 estimate D2E/DX2 ! ! A19 A(4,5,6) 119.6934 estimate D2E/DX2 ! ! A20 A(4,5,16) 119.2874 estimate D2E/DX2 ! ! A21 A(6,5,16) 121.0191 estimate D2E/DX2 ! ! A22 A(5,6,7) 119.4614 estimate D2E/DX2 ! ! A23 A(5,6,11) 124.6508 estimate D2E/DX2 ! ! A24 A(7,6,11) 115.8869 estimate D2E/DX2 ! ! A25 A(6,7,8) 120.0299 estimate D2E/DX2 ! ! A26 A(6,7,10) 118.7254 estimate D2E/DX2 ! ! A27 A(8,7,10) 121.2424 estimate D2E/DX2 ! ! A28 A(3,8,7) 121.3117 estimate D2E/DX2 ! ! A29 A(3,8,9) 119.62 estimate D2E/DX2 ! ! A30 A(7,8,9) 119.0678 estimate D2E/DX2 ! ! A31 A(6,11,12) 118.4667 estimate D2E/DX2 ! ! A32 A(11,12,13) 111.352 estimate D2E/DX2 ! ! A33 A(11,12,14) 111.3559 estimate D2E/DX2 ! ! A34 A(11,12,15) 105.8519 estimate D2E/DX2 ! ! A35 A(13,12,14) 109.5055 estimate D2E/DX2 ! ! A36 A(13,12,15) 109.3471 estimate D2E/DX2 ! ! A37 A(14,12,15) 109.3412 estimate D2E/DX2 ! ! A38 A(2,18,19) 108.4734 estimate D2E/DX2 ! ! A39 A(1,21,22) 120.3748 estimate D2E/DX2 ! ! A40 A(1,21,26) 121.1128 estimate D2E/DX2 ! ! A41 A(22,21,26) 118.5088 estimate D2E/DX2 ! ! A42 A(21,22,23) 121.2977 estimate D2E/DX2 ! ! A43 A(21,22,33) 119.5847 estimate D2E/DX2 ! ! A44 A(23,22,33) 119.1161 estimate D2E/DX2 ! ! A45 A(22,23,24) 118.6281 estimate D2E/DX2 ! ! A46 A(22,23,32) 121.6864 estimate D2E/DX2 ! ! A47 A(24,23,32) 119.6846 estimate D2E/DX2 ! ! A48 A(23,24,25) 121.6323 estimate D2E/DX2 ! ! A49 A(23,24,29) 119.1408 estimate D2E/DX2 ! ! A50 A(25,24,29) 119.2267 estimate D2E/DX2 ! ! A51 A(24,25,26) 118.8743 estimate D2E/DX2 ! ! A52 A(24,25,28) 119.573 estimate D2E/DX2 ! ! A53 A(26,25,28) 121.5527 estimate D2E/DX2 ! ! A54 A(21,26,25) 121.0584 estimate D2E/DX2 ! ! A55 A(21,26,27) 119.4004 estimate D2E/DX2 ! ! A56 A(25,26,27) 119.5382 estimate D2E/DX2 ! ! A57 A(24,29,30) 117.7901 estimate D2E/DX2 ! ! A58 A(24,29,31) 117.794 estimate D2E/DX2 ! ! A59 A(30,29,31) 124.4159 estimate D2E/DX2 ! ! D1 D(21,1,2,3) 171.869 estimate D2E/DX2 ! ! D2 D(21,1,2,18) -65.0011 estimate D2E/DX2 ! ! D3 D(21,1,2,20) 52.4596 estimate D2E/DX2 ! ! D4 D(34,1,2,3) 49.9182 estimate D2E/DX2 ! ! D5 D(34,1,2,18) 173.048 estimate D2E/DX2 ! ! D6 D(34,1,2,20) -69.4912 estimate D2E/DX2 ! ! D7 D(35,1,2,3) -65.5047 estimate D2E/DX2 ! ! D8 D(35,1,2,18) 57.6251 estimate D2E/DX2 ! ! D9 D(35,1,2,20) 175.0859 estimate D2E/DX2 ! ! D10 D(2,1,21,22) -95.762 estimate D2E/DX2 ! ! D11 D(2,1,21,26) 83.5439 estimate D2E/DX2 ! ! D12 D(34,1,21,22) 25.1595 estimate D2E/DX2 ! ! D13 D(34,1,21,26) -155.5347 estimate D2E/DX2 ! ! D14 D(35,1,21,22) 143.1018 estimate D2E/DX2 ! ! D15 D(35,1,21,26) -37.5923 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 76.4627 estimate D2E/DX2 ! ! D17 D(1,2,3,8) -102.3926 estimate D2E/DX2 ! ! D18 D(18,2,3,4) -43.2031 estimate D2E/DX2 ! ! D19 D(18,2,3,8) 137.9417 estimate D2E/DX2 ! ! D20 D(20,2,3,4) -164.3155 estimate D2E/DX2 ! ! D21 D(20,2,3,8) 16.8293 estimate D2E/DX2 ! ! D22 D(1,2,18,19) -179.302 estimate D2E/DX2 ! ! D23 D(3,2,18,19) -56.3225 estimate D2E/DX2 ! ! D24 D(20,2,18,19) 64.1698 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -178.6336 estimate D2E/DX2 ! ! D26 D(2,3,4,17) 2.0844 estimate D2E/DX2 ! ! D27 D(8,3,4,5) 0.2503 estimate D2E/DX2 ! ! D28 D(8,3,4,17) -179.0317 estimate D2E/DX2 ! ! D29 D(2,3,8,7) 178.3903 estimate D2E/DX2 ! ! D30 D(2,3,8,9) -1.8432 estimate D2E/DX2 ! ! D31 D(4,3,8,7) -0.5014 estimate D2E/DX2 ! ! D32 D(4,3,8,9) 179.2651 estimate D2E/DX2 ! ! D33 D(3,4,5,6) 0.1756 estimate D2E/DX2 ! ! D34 D(3,4,5,16) -179.7426 estimate D2E/DX2 ! ! D35 D(17,4,5,6) 179.4599 estimate D2E/DX2 ! ! D36 D(17,4,5,16) -0.4582 estimate D2E/DX2 ! ! D37 D(4,5,6,7) -0.3595 estimate D2E/DX2 ! ! D38 D(4,5,6,11) -179.9917 estimate D2E/DX2 ! ! D39 D(16,5,6,7) 179.5572 estimate D2E/DX2 ! ! D40 D(16,5,6,11) -0.075 estimate D2E/DX2 ! ! D41 D(5,6,7,8) 0.1146 estimate D2E/DX2 ! ! D42 D(5,6,7,10) -179.3387 estimate D2E/DX2 ! ! D43 D(11,6,7,8) 179.7783 estimate D2E/DX2 ! ! D44 D(11,6,7,10) 0.3251 estimate D2E/DX2 ! ! D45 D(5,6,11,12) -0.2812 estimate D2E/DX2 ! ! D46 D(7,6,11,12) -179.9253 estimate D2E/DX2 ! ! D47 D(6,7,8,3) 0.3238 estimate D2E/DX2 ! ! D48 D(6,7,8,9) -179.4439 estimate D2E/DX2 ! ! D49 D(10,7,8,3) 179.7631 estimate D2E/DX2 ! ! D50 D(10,7,8,9) -0.0047 estimate D2E/DX2 ! ! D51 D(6,11,12,13) -61.1343 estimate D2E/DX2 ! ! D52 D(6,11,12,14) 61.3992 estimate D2E/DX2 ! ! D53 D(6,11,12,15) -179.87 estimate D2E/DX2 ! ! D54 D(1,21,22,23) 179.1467 estimate D2E/DX2 ! ! D55 D(1,21,22,33) -1.2976 estimate D2E/DX2 ! ! D56 D(26,21,22,23) -0.177 estimate D2E/DX2 ! ! D57 D(26,21,22,33) 179.3786 estimate D2E/DX2 ! ! D58 D(1,21,26,25) -179.2703 estimate D2E/DX2 ! ! D59 D(1,21,26,27) 0.0957 estimate D2E/DX2 ! ! D60 D(22,21,26,25) 0.0483 estimate D2E/DX2 ! ! D61 D(22,21,26,27) 179.4142 estimate D2E/DX2 ! ! D62 D(21,22,23,24) 0.1578 estimate D2E/DX2 ! ! D63 D(21,22,23,32) 179.8102 estimate D2E/DX2 ! ! D64 D(33,22,23,24) -179.3998 estimate D2E/DX2 ! ! D65 D(33,22,23,32) 0.2525 estimate D2E/DX2 ! ! D66 D(22,23,24,25) -0.0092 estimate D2E/DX2 ! ! D67 D(22,23,24,29) 179.8081 estimate D2E/DX2 ! ! D68 D(32,23,24,25) -179.6687 estimate D2E/DX2 ! ! D69 D(32,23,24,29) 0.1485 estimate D2E/DX2 ! ! D70 D(23,24,25,26) -0.1152 estimate D2E/DX2 ! ! D71 D(23,24,25,28) 179.9264 estimate D2E/DX2 ! ! D72 D(29,24,25,26) -179.9323 estimate D2E/DX2 ! ! D73 D(29,24,25,28) 0.1092 estimate D2E/DX2 ! ! D74 D(23,24,29,30) 0.434 estimate D2E/DX2 ! ! D75 D(23,24,29,31) -179.6045 estimate D2E/DX2 ! ! D76 D(25,24,29,30) -179.7442 estimate D2E/DX2 ! ! D77 D(25,24,29,31) 0.2172 estimate D2E/DX2 ! ! D78 D(24,25,26,21) 0.0944 estimate D2E/DX2 ! ! D79 D(24,25,26,27) -179.2708 estimate D2E/DX2 ! ! D80 D(28,25,26,21) -179.948 estimate D2E/DX2 ! ! D81 D(28,25,26,27) 0.6868 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= 186 maximum allowed number of steps= 210. 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 1.541043 3 6 0 1.403552 0.000000 2.111133 4 6 0 2.178490 1.156602 2.125328 5 6 0 3.479131 1.153612 2.622945 6 6 0 4.027562 -0.030765 3.117009 7 6 0 3.259668 -1.197955 3.112428 8 6 0 1.966337 -1.174640 2.618303 9 1 0 1.380658 -2.088194 2.630608 10 1 0 3.693214 -2.107680 3.508546 11 8 0 5.285991 -0.148540 3.626252 12 6 0 6.114214 1.005639 3.658856 13 1 0 6.295233 1.394612 2.652384 14 1 0 5.677219 1.792174 4.281368 15 1 0 7.056767 0.682742 4.095316 16 1 0 4.048164 2.072679 2.621014 17 1 0 1.758963 2.083495 1.752161 18 8 0 -0.750610 1.150124 1.943248 19 1 0 -0.761063 1.186523 2.906613 20 1 0 -0.512402 -0.909018 1.881749 21 6 0 -1.366728 -0.195268 -0.607989 22 6 0 -1.789201 -1.468000 -1.003768 23 6 0 -3.048506 -1.672235 -1.548751 24 6 0 -3.892417 -0.580869 -1.700439 25 6 0 -3.504818 0.698214 -1.321053 26 6 0 -2.243510 0.881409 -0.776039 27 1 0 -1.934964 1.871203 -0.465852 28 1 0 -4.188181 1.524293 -1.455234 29 7 0 -5.228778 -0.783900 -2.281091 30 8 0 -5.545469 -1.924531 -2.602293 31 8 0 -5.951196 0.198462 -2.410653 32 1 0 -3.380272 -2.652406 -1.859470 33 1 0 -1.119830 -2.313383 -0.890771 34 1 0 0.669066 -0.795054 -0.334913 35 1 0 0.431888 0.947898 -0.331759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541043 0.000000 3 C 2.535121 1.514913 0.000000 4 C 3.255851 2.534746 1.392285 0.000000 5 C 4.507218 3.821738 2.429156 1.392587 0.000000 6 C 5.092931 4.325028 2.810367 2.410879 1.395573 7 C 4.663447 3.811795 2.425459 2.772589 2.411975 8 C 3.478761 2.531157 1.397759 2.392221 2.776567 9 H 3.631373 2.730187 2.151960 3.379429 3.861729 10 H 5.512898 4.685426 3.411397 3.855284 3.386169 11 O 6.411978 5.684352 4.170249 3.689543 2.442737 12 C 7.195982 6.548287 5.059357 4.226633 2.835255 13 H 6.972090 6.542934 5.115314 4.157163 2.826549 14 H 7.332994 6.553784 5.117229 4.158553 2.826609 15 H 8.187534 7.535808 6.030088 5.282327 3.897316 16 H 5.249128 4.674395 3.398521 2.140229 1.080966 17 H 3.241137 2.734862 2.143858 1.083692 2.140543 18 O 2.379583 1.431073 2.447731 2.934761 4.284006 19 H 3.230395 1.962610 2.593489 3.041755 4.249800 20 H 2.151708 1.097702 2.133029 3.401032 4.553696 21 C 1.508551 2.554293 3.886670 4.676232 5.978357 22 C 2.522660 3.439815 4.695882 5.694063 6.912396 23 C 3.806361 4.651514 6.000995 6.987321 8.246120 24 C 4.287168 5.098580 6.550784 7.383171 8.720079 25 C 3.810043 4.578519 6.029883 6.662406 8.033557 26 C 2.532282 3.343514 4.734311 5.296012 6.661516 27 H 2.731759 3.357546 4.613886 4.913794 6.274394 28 H 4.688501 5.370476 6.805140 7.313695 8.692331 29 N 5.758298 6.524058 7.993368 8.834574 10.179941 30 O 6.420902 7.184934 8.614471 9.565737 10.872970 31 O 6.423969 7.146469 8.635870 9.358684 10.732217 32 H 4.681787 5.479506 6.759136 7.828601 9.034889 33 H 2.720153 3.538287 4.553090 5.658318 6.746606 34 H 1.091754 2.144521 2.674831 3.484265 4.521358 35 H 1.093207 2.142994 2.794703 3.021829 4.249504 6 7 8 9 10 6 C 0.000000 7 C 1.397145 0.000000 8 C 2.409524 1.384704 0.000000 9 H 3.387580 2.134328 1.085243 0.000000 10 H 2.139781 1.082807 2.155272 2.473676 0.000000 11 O 1.362660 2.339075 3.617864 4.472716 2.527651 12 C 2.392039 3.647307 4.800130 5.747665 3.946719 13 H 2.718439 4.018420 5.034040 6.023575 4.446297 14 H 2.720332 4.018935 5.033727 6.020191 4.443240 15 H 3.262248 4.349834 5.616396 6.483955 4.409562 16 H 2.161229 3.400038 3.857343 4.942524 4.288252 17 H 3.388133 3.856210 3.377670 4.279926 4.938842 18 O 5.059954 4.791950 3.638961 3.937191 5.728090 19 H 4.945401 4.679142 3.618968 3.922616 5.572673 20 H 4.786279 3.978262 2.599465 2.352641 4.665883 21 C 6.557518 6.020832 4.741040 4.649711 6.797514 22 C 7.271945 6.519745 5.225852 4.862236 7.129309 23 C 8.633335 7.857772 6.539159 6.103897 8.438996 24 C 9.286360 8.642731 7.302678 6.988227 9.327727 25 C 8.772944 8.307194 6.997117 6.873686 9.110968 26 C 7.437353 7.051871 5.785474 5.792959 7.908035 27 H 7.211525 7.014843 5.831752 6.021481 7.956365 28 H 9.530060 9.151209 7.858502 7.794623 9.997337 29 N 10.741812 10.065545 8.713577 8.337303 10.717940 30 O 11.311043 10.522186 9.178464 8.682239 11.078320 31 O 11.409786 10.830255 9.479618 9.186903 11.548587 32 H 9.301309 8.421639 7.128848 6.568530 8.896434 33 H 6.911461 6.037365 4.809861 4.324726 6.523933 34 H 4.876412 4.331017 3.247843 3.312535 5.063659 35 H 5.077465 4.946054 3.944943 4.346681 5.892431 11 12 13 14 15 11 O 0.000000 12 C 1.420967 0.000000 13 H 2.085260 1.094099 0.000000 14 H 2.085331 1.094131 1.787060 0.000000 15 H 2.011641 1.087734 1.780097 1.780058 0.000000 16 H 2.734325 2.546420 2.347355 2.342921 3.627284 17 H 4.575382 4.874985 4.675757 4.672739 5.959800 18 O 6.399967 7.077429 7.085658 6.869935 8.112027 19 H 6.234351 6.918673 7.063940 6.611221 7.923716 20 H 6.102702 7.122925 7.228034 7.167009 8.045241 21 C 7.886042 8.695553 8.477228 8.801870 9.687479 22 C 8.557827 9.503838 9.323093 9.711273 10.434438 23 C 9.928048 10.874080 10.693949 11.051275 11.811771 24 C 10.620909 11.461750 11.253346 11.532184 12.452795 25 C 10.122802 10.836041 10.597838 10.811737 11.869472 26 C 8.782616 9.462308 9.215616 9.441652 10.500701 27 H 8.542064 9.085796 8.814004 8.971492 10.152237 28 H 10.880249 11.513569 11.260165 11.415186 12.568440 29 N 12.077282 12.928608 12.723518 12.986254 13.919203 30 O 12.620200 13.554929 13.372755 13.680183 14.507660 31 O 12.760839 13.530137 13.305643 13.510851 14.552294 32 H 10.557775 11.574908 11.417118 11.811110 12.470544 33 H 8.131702 9.167683 9.015893 9.476628 10.034668 34 H 6.117581 6.988728 6.735899 7.285972 7.912871 35 H 6.358486 6.943859 6.594200 7.036138 7.972347 16 17 18 19 20 16 H 0.000000 17 H 2.448564 0.000000 18 O 4.933427 2.684334 0.000000 19 H 4.898521 2.913392 0.964109 0.000000 20 H 5.498708 3.759125 2.073787 2.345948 0.000000 21 C 6.700082 4.531336 2.949321 3.824736 2.727289 22 C 7.729830 5.726930 4.076537 4.836801 3.204510 23 C 9.042900 6.936374 5.043818 5.766729 4.333896 24 C 9.421735 7.138443 5.113095 5.844140 4.936016 25 C 8.629981 6.250682 4.294828 5.063575 4.668585 26 C 7.248741 4.884321 3.113757 3.981541 3.642279 27 H 6.735514 4.313901 2.779643 3.635980 3.906986 28 H 9.206188 6.780016 4.848359 5.557422 5.528817 29 N 10.874389 8.562570 6.452866 7.124277 6.291986 30 O 11.631785 9.401078 7.287395 7.932039 6.816866 31 O 11.349782 8.962640 6.848957 7.495803 7.016531 32 H 9.878402 7.866662 5.986237 6.656815 5.026012 33 H 7.634025 5.882607 4.490420 5.176696 3.166714 34 H 5.327259 3.718843 3.314999 4.059484 2.514447 35 H 4.802234 2.719086 2.571936 3.459354 3.039644 21 22 23 24 25 21 C 0.000000 22 C 1.398203 0.000000 23 C 2.427930 1.387288 0.000000 24 C 2.778712 2.386602 1.387904 0.000000 25 C 2.424499 2.781455 2.424685 1.389323 0.000000 26 C 1.398649 2.403743 2.786791 2.389909 1.386181 27 H 2.147882 3.385392 3.868928 3.371718 2.138157 28 H 3.411057 3.861703 3.394908 2.139932 1.080462 29 N 4.249846 3.732324 2.465573 1.471136 2.467868 30 O 4.942619 4.107707 2.721843 2.313299 3.561548 31 O 4.941859 4.698790 3.559213 2.313079 2.724289 32 H 3.414395 2.160220 1.080440 2.139825 3.395889 33 H 2.151125 1.084204 2.136305 3.368146 3.865621 34 H 2.139807 2.635014 4.007891 4.766305 4.541324 35 H 2.148988 3.349835 4.523197 4.786442 4.066779 26 27 28 29 30 26 C 0.000000 27 H 1.082178 0.000000 28 H 2.157859 2.485199 0.000000 29 N 3.735005 4.603681 2.663201 0.000000 30 O 4.702281 5.657538 3.879738 1.226582 0.000000 31 O 4.109175 4.765547 2.403929 1.226259 2.169894 32 H 3.867028 4.949155 4.273283 2.661965 2.402014 33 H 3.388586 4.284363 4.945822 4.599540 4.760966 34 H 3.389427 3.729215 5.497940 6.210660 6.710975 35 H 2.712850 2.544103 4.789516 6.232348 7.009634 31 32 33 34 35 31 O 0.000000 32 H 3.878261 0.000000 33 H 5.653451 2.482521 0.000000 34 H 7.008826 4.708627 2.411318 0.000000 35 H 6.754792 5.461561 3.654624 1.759018 0.000000 Stoichiometry C15H15NO4 Framework group C1[X(C15H15NO4)] Deg. of freedom 99 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 0.115882 -0.045412 -0.687018 2 6 0 -0.663729 -0.138917 0.638982 3 6 0 -2.156044 0.024199 0.435634 4 6 0 -2.933426 -1.010420 -0.077882 5 6 0 -4.300531 -0.854448 -0.292345 6 6 0 -4.912873 0.363190 0.007686 7 6 0 -4.145431 1.408681 0.527298 8 6 0 -2.788217 1.233443 0.738645 9 1 0 -2.208747 2.052941 1.151428 10 1 0 -4.634730 2.344677 0.765980 11 8 0 -6.239183 0.625937 -0.161750 12 6 0 -7.071363 -0.399899 -0.685471 13 1 0 -6.752938 -0.697702 -1.688951 14 1 0 -7.083193 -1.276455 -0.030771 15 1 0 -8.071198 0.025465 -0.736078 16 1 0 -4.871473 -1.682369 -0.688652 17 1 0 -2.469329 -1.962799 -0.305864 18 8 0 -0.328264 -1.405570 1.214329 19 1 0 -0.809982 -1.501464 2.043942 20 1 0 -0.313665 0.666495 1.297554 21 6 0 1.613594 -0.008084 -0.510407 22 6 0 2.292281 1.214094 -0.485159 23 6 0 3.666793 1.271592 -0.306336 24 6 0 4.367861 0.083467 -0.154219 25 6 0 3.726801 -1.148903 -0.177115 26 6 0 2.352474 -1.185330 -0.354307 27 1 0 1.840616 -2.138772 -0.361992 28 1 0 4.305498 -2.053327 -0.056594 29 7 0 5.826404 0.131086 0.031859 30 8 0 6.364579 1.233101 0.052692 31 8 0 6.422009 -0.933553 0.156392 32 1 0 4.197960 2.212286 -0.288816 33 1 0 1.738064 2.136907 -0.614610 34 1 0 -0.216067 0.854802 -1.207932 35 1 0 -0.173193 -0.901128 -1.302881 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5171897 0.1002839 0.0969031 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 670 symmetry adapted cartesian basis functions of A symmetry. There are 630 symmetry adapted basis functions of A symmetry. 630 basis functions, 960 primitive gaussians, 670 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1407.7725208642 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 35. 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= 630 RedAO= T EigKep= 1.26D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 9.87D-07 NBFU= 628 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= 22178883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1903 309. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2188 891. Error on total polarization charges = 0.01891 SCF Done: E(RB3LYP) = -936.471707083 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0039 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17358 -19.17346 -19.16268 -19.13399 -14.56713 Alpha occ. eigenvalues -- -10.24093 -10.24002 -10.23794 -10.22216 -10.20686 Alpha occ. eigenvalues -- -10.20248 -10.20190 -10.19342 -10.19199 -10.18376 Alpha occ. eigenvalues -- -10.18173 -10.18105 -10.18009 -10.17848 -10.17631 Alpha occ. eigenvalues -- -1.24843 -1.07676 -1.07532 -1.03617 -0.89865 Alpha occ. eigenvalues -- -0.86768 -0.83022 -0.78818 -0.77552 -0.76215 Alpha occ. eigenvalues -- -0.75415 -0.71469 -0.68687 -0.63869 -0.63723 Alpha occ. eigenvalues -- -0.62036 -0.59687 -0.58695 -0.57645 -0.55259 Alpha occ. eigenvalues -- -0.54686 -0.53873 -0.52972 -0.51010 -0.48996 Alpha occ. eigenvalues -- -0.48678 -0.47524 -0.47027 -0.46296 -0.45473 Alpha occ. eigenvalues -- -0.44825 -0.43513 -0.43265 -0.42177 -0.40528 Alpha occ. eigenvalues -- -0.39830 -0.39095 -0.38560 -0.37628 -0.36726 Alpha occ. eigenvalues -- -0.36398 -0.34767 -0.33699 -0.33597 -0.33332 Alpha occ. eigenvalues -- -0.33006 -0.31621 -0.29567 -0.28024 -0.27812 Alpha occ. eigenvalues -- -0.26678 -0.23107 Alpha virt. eigenvalues -- -0.10873 -0.03479 -0.02452 -0.01819 -0.00652 Alpha virt. eigenvalues -- -0.00074 0.00772 0.01577 0.01762 0.02266 Alpha virt. eigenvalues -- 0.02693 0.03218 0.03792 0.03888 0.04543 Alpha virt. eigenvalues -- 0.04823 0.05423 0.05908 0.06368 0.06569 Alpha virt. eigenvalues -- 0.07336 0.08290 0.08429 0.08772 0.09138 Alpha virt. eigenvalues -- 0.09782 0.10317 0.10647 0.10934 0.11334 Alpha virt. eigenvalues -- 0.11551 0.12185 0.12544 0.12711 0.12915 Alpha virt. eigenvalues -- 0.13378 0.13503 0.13729 0.14296 0.14525 Alpha virt. eigenvalues -- 0.15008 0.15043 0.15510 0.15785 0.16056 Alpha virt. eigenvalues -- 0.16465 0.16801 0.16986 0.17413 0.17755 Alpha virt. eigenvalues -- 0.18249 0.18379 0.18530 0.18921 0.19173 Alpha virt. eigenvalues -- 0.19560 0.19804 0.20003 0.20209 0.20421 Alpha virt. eigenvalues -- 0.20724 0.21004 0.21385 0.21430 0.22107 Alpha virt. eigenvalues -- 0.22454 0.22591 0.22899 0.23181 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0.000000 -0.000000 0.059927 0.055545 0.262803 -0.486416 31 O 0.000000 0.000001 0.063101 -0.000618 0.064465 -0.476623 32 H 0.000000 0.000010 0.014687 -0.035581 0.468319 -0.089718 33 H 0.000003 0.000607 -0.089684 0.438462 -0.047898 0.029726 34 H -0.000551 -0.001904 -0.090746 -0.076343 0.017595 -0.000053 35 H 0.000176 0.007723 -0.085018 0.039455 -0.004070 0.000977 25 26 27 28 29 30 1 C 0.077501 0.367267 -0.034474 0.004465 -0.002080 0.011779 2 C -0.260609 -0.807047 0.008022 -0.000284 -0.000650 0.000167 3 C 0.166360 0.512871 -0.009653 -0.000160 -0.000144 0.000066 4 C 0.106597 0.130833 -0.001722 0.000097 -0.000262 -0.000010 5 C 0.027916 0.080881 0.000872 0.000007 -0.000033 -0.000001 6 C 0.001276 0.022014 -0.000096 0.000000 -0.000006 -0.000000 7 C -0.001424 -0.023941 0.000038 -0.000002 0.000010 0.000001 8 C -0.088314 -0.097863 0.000044 -0.000040 -0.000019 -0.000010 9 H -0.000199 0.000919 0.000001 0.000000 0.000000 0.000000 10 H 0.000001 0.000025 0.000000 -0.000000 -0.000000 -0.000000 11 O -0.000005 -0.000066 0.000000 -0.000000 0.000000 -0.000000 12 C 0.000013 0.000112 0.000000 -0.000000 -0.000000 0.000000 13 H 0.000000 0.000004 0.000000 0.000000 0.000000 -0.000000 14 H 0.000000 -0.000002 0.000000 -0.000000 -0.000000 0.000000 15 H -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 16 H 0.000003 0.000044 0.000000 0.000000 0.000000 -0.000000 17 H -0.000057 0.003574 0.000049 0.000000 -0.000000 0.000000 18 O -0.023779 0.017227 -0.001898 -0.000003 0.000064 -0.000004 19 H -0.001569 -0.006920 -0.000100 0.000003 -0.000003 0.000000 20 H -0.001731 0.010776 -0.000007 0.000005 -0.000007 -0.000000 21 C 0.232687 -0.461431 -0.070888 0.031042 -0.065899 0.059927 22 C -1.770282 -1.004855 0.017080 -0.008612 0.076409 0.055545 23 C -1.235152 -1.030262 -0.005116 -0.003015 -0.139718 0.262803 24 C -0.610531 -0.314386 0.039460 -0.116170 0.119071 -0.486416 25 C 9.357720 -0.317008 -0.052479 0.495897 -0.074860 0.039694 26 C -0.317008 8.903626 0.455048 -0.049161 0.082191 0.001792 27 H -0.052479 0.455048 0.538517 -0.004984 -0.000638 0.000048 28 H 0.495897 -0.049161 -0.004984 0.513562 -0.010054 0.000128 29 N -0.074860 0.082191 -0.000638 -0.010054 6.199914 0.429569 30 O 0.039694 0.001792 0.000048 0.000128 0.429569 7.881364 31 O 0.254295 0.031075 0.000161 0.002194 0.422628 -0.062652 32 H 0.002647 -0.010227 0.000078 -0.000290 -0.010220 0.002849 33 H -0.001723 0.012030 -0.000335 0.000080 -0.000682 0.000188 34 H -0.001458 0.057137 -0.000001 0.000018 -0.000020 0.000000 35 H 0.005597 -0.043885 0.003021 -0.000025 -0.000027 0.000001 31 32 33 34 35 1 C 0.012649 0.004138 0.002269 0.464383 0.467636 2 C 0.000110 0.000494 0.004139 -0.053087 -0.085503 3 C 0.000024 -0.000418 -0.004286 0.009432 0.007344 4 C 0.000018 -0.000017 -0.000143 0.011991 0.033138 5 C 0.000000 -0.000001 -0.000123 0.009631 -0.001058 6 C 0.000000 -0.000001 0.000118 -0.002095 0.006760 7 C -0.000000 0.000014 -0.000700 -0.000053 -0.008071 8 C -0.000011 0.000047 0.001960 -0.015409 0.003769 9 H 0.000000 0.000000 0.000052 0.000475 0.000059 10 H 0.000000 0.000000 0.000000 -0.000000 0.000001 11 O -0.000000 0.000000 -0.000000 0.000002 -0.000005 12 C -0.000000 -0.000000 0.000000 -0.000012 0.000038 13 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 16 H -0.000000 -0.000000 0.000000 0.000002 0.000024 17 H -0.000000 0.000000 0.000001 0.000170 0.001084 18 O 0.000002 -0.000004 -0.000104 0.010585 0.000001 19 H 0.000000 0.000000 0.000003 -0.000551 0.000176 20 H 0.000001 0.000010 0.000607 -0.001904 0.007723 21 C 0.063101 0.014687 -0.089684 -0.090746 -0.085018 22 C -0.000618 -0.035581 0.438462 -0.076343 0.039455 23 C 0.064465 0.468319 -0.047898 0.017595 -0.004070 24 C -0.476623 -0.089718 0.029726 -0.000053 0.000977 25 C 0.254295 0.002647 -0.001723 -0.001458 0.005597 26 C 0.031075 -0.010227 0.012030 0.057137 -0.043885 27 H 0.000161 0.000078 -0.000335 -0.000001 0.003021 28 H 0.002194 -0.000290 0.000080 0.000018 -0.000025 29 N 0.422628 -0.010220 -0.000682 -0.000020 -0.000027 30 O -0.062652 0.002849 0.000188 0.000000 0.000001 31 O 7.887848 0.000051 0.000057 0.000001 0.000001 32 H 0.000051 0.513294 -0.005025 -0.000046 0.000019 33 H 0.000057 -0.005025 0.540217 0.003793 0.000022 34 H 0.000001 -0.000046 0.003793 0.544279 -0.024445 35 H 0.000001 0.000019 0.000022 -0.024445 0.529801 Mulliken charges: 1 1 C -0.542449 2 C 0.026880 3 C 0.883004 4 C -0.515635 5 C -0.334295 6 C 0.292432 7 C -0.176726 8 C -0.299428 9 H 0.105663 10 H 0.106171 11 O -0.485164 12 C -0.175335 13 H 0.146784 14 H 0.146357 15 H 0.147455 16 H 0.113907 17 H 0.116900 18 O -0.469188 19 H 0.301718 20 H 0.101100 21 C 1.040118 22 C -0.409451 23 C -0.378048 24 C 0.717471 25 C -0.327022 26 C -0.522392 27 H 0.119954 28 H 0.145301 29 N -0.024536 30 O -0.196829 31 O -0.198781 32 H 0.144897 33 H 0.116980 34 H 0.136730 35 H 0.145458 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.260261 2 C 0.127979 3 C 0.883004 4 C -0.398736 5 C -0.220388 6 C 0.292432 7 C -0.070555 8 C -0.193765 11 O -0.485164 12 C 0.265261 18 O -0.167470 21 C 1.040118 22 C -0.292471 23 C -0.233151 24 C 0.717471 25 C -0.181721 26 C -0.402438 29 N -0.024536 30 O -0.196829 31 O -0.198781 Electronic spatial extent (au): = 10306.3062 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.1554 Y= -0.4827 Z= -0.7380 Tot= 9.1978 Quadrupole moment (field-independent basis, Debye-Ang): XX= -159.6989 YY= -111.4151 ZZ= -114.9184 XY= 9.1637 XZ= 1.1536 YZ= 2.0200 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.0214 YY= 17.2624 ZZ= 13.7590 XY= 9.1637 XZ= 1.1536 YZ= 2.0200 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -574.2179 YYY= 1.1473 ZZZ= 15.6575 XYY= -6.7577 XXY= -76.5216 XXZ= -53.7685 XZZ= 2.9754 YZZ= -5.9799 YYZ= 1.6142 XYZ= -8.3240 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14349.4561 YYYY= -756.9092 ZZZZ= -322.4215 XXXY= 339.8869 XXXZ= 204.7140 YYYX= -7.1133 YYYZ= 2.4654 ZZZX= 23.3923 ZZZY= -24.3272 XXYY= -2232.9090 XXZZ= -2100.4655 YYZZ= -184.6420 XXYZ= 45.1679 YYXZ= -14.0283 ZZXY= 14.3536 N-N= 1.407772520864D+03 E-N=-5.000988460408D+03 KE= 9.328057828000D+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 0.001218556 -0.000071779 -0.000583968 2 6 -0.000662745 -0.002159015 -0.000339147 3 6 0.000051244 0.000096500 -0.000360879 4 6 -0.000440471 -0.000031438 -0.000110659 5 6 0.000903083 0.001108097 0.000101729 6 6 -0.000890132 -0.000114969 -0.000303693 7 6 0.000594063 0.000260008 0.000203704 8 6 -0.001447856 -0.001114477 -0.000249120 9 1 0.000129674 0.000179955 -0.000095204 10 1 -0.000378631 -0.000537858 -0.000021298 11 8 -0.001115476 -0.002436147 0.000162175 12 6 0.002479919 0.003416853 0.000120379 13 1 -0.000207002 -0.000248748 0.000501230 14 1 0.000144979 -0.000482957 -0.000373698 15 1 -0.000050031 0.000235717 -0.000075622 16 1 0.000026380 -0.000031665 0.000030585 17 1 0.000556506 0.000088045 -0.000022590 18 8 -0.000863811 0.001198866 0.000224859 19 1 -0.000067854 -0.000306069 0.001185825 20 1 0.000438323 0.000711242 0.000141812 21 6 0.000897059 -0.000035604 0.000615773 22 6 -0.000075049 -0.001937884 -0.000496097 23 6 0.000265663 -0.000991225 -0.000149387 24 6 -0.002342123 -0.000346820 -0.001071536 25 6 -0.000581068 0.001444669 0.000081203 26 6 -0.001013773 0.000913998 -0.000024696 27 1 -0.000231707 0.000106014 -0.000741611 28 1 0.000772550 0.000538531 0.000389603 29 7 0.010894499 0.001517953 0.004729141 30 8 -0.004062555 -0.001534919 -0.001928701 31 8 -0.004583612 0.000479604 -0.001775707 32 1 0.001046700 -0.000266088 0.000397191 33 1 -0.000403860 0.000279131 0.000032308 34 1 -0.000632835 -0.000035330 0.000050196 35 1 -0.000368610 0.000107811 -0.000244099 ------------------------------------------------------------------- Cartesian Forces: Max 0.010894499 RMS 0.001563929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005716243 RMS 0.000863065 Search for a local minimum. Step number 1 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00569 0.00653 0.00751 0.00751 Eigenvalues --- 0.01281 0.01414 0.01505 0.01516 0.01803 Eigenvalues --- 0.02131 0.02138 0.02146 0.02166 0.02169 Eigenvalues --- 0.02178 0.02186 0.02189 0.02194 0.02197 Eigenvalues --- 0.02204 0.02226 0.02232 0.02243 0.02253 Eigenvalues --- 0.02254 0.03962 0.04937 0.05435 0.05461 Eigenvalues --- 0.07769 0.09430 0.10052 0.10661 0.12930 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17430 0.20109 0.21994 Eigenvalues --- 0.22000 0.22000 0.22966 0.22979 0.23999 Eigenvalues --- 0.24000 0.24995 0.24998 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.28427 0.30862 Eigenvalues --- 0.31497 0.33937 0.34340 0.34343 0.34445 Eigenvalues --- 0.34611 0.35076 0.35368 0.35491 0.35552 Eigenvalues --- 0.35605 0.35657 0.35732 0.35878 0.35939 Eigenvalues --- 0.35941 0.40835 0.42315 0.42377 0.42536 Eigenvalues --- 0.42543 0.42826 0.46159 0.46348 0.46372 Eigenvalues --- 0.46796 0.46838 0.47632 0.47822 0.47902 Eigenvalues --- 0.52413 0.54599 0.92525 0.92663 RFO step: Lambda=-5.84559017D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04246702 RMS(Int)= 0.00046728 Iteration 2 RMS(Cart)= 0.00081398 RMS(Int)= 0.00000603 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91215 0.00073 0.00000 0.00257 0.00257 2.91472 R2 2.85075 -0.00057 0.00000 -0.00182 -0.00182 2.84893 R3 2.06312 -0.00038 0.00000 -0.00109 -0.00109 2.06203 R4 2.06586 0.00002 0.00000 0.00006 0.00006 2.06592 R5 2.86277 0.00014 0.00000 0.00046 0.00046 2.86323 R6 2.70434 0.00160 0.00000 0.00392 0.00392 2.70826 R7 2.07436 -0.00075 0.00000 -0.00221 -0.00221 2.07215 R8 2.63104 0.00093 0.00000 0.00195 0.00195 2.63299 R9 2.64138 0.00012 0.00000 0.00027 0.00027 2.64165 R10 2.63161 0.00057 0.00000 0.00118 0.00118 2.63278 R11 2.04788 -0.00013 0.00000 -0.00037 -0.00037 2.04751 R12 2.63725 0.00025 0.00000 0.00053 0.00053 2.63778 R13 2.04273 -0.00001 0.00000 -0.00004 -0.00004 2.04269 R14 2.64022 0.00110 0.00000 0.00241 0.00241 2.64263 R15 2.57505 0.00124 0.00000 0.00236 0.00236 2.57742 R16 2.61671 0.00095 0.00000 0.00200 0.00200 2.61871 R17 2.04621 0.00029 0.00000 0.00082 0.00082 2.04703 R18 2.05081 -0.00022 0.00000 -0.00063 -0.00063 2.05018 R19 2.68524 0.00376 0.00000 0.00886 0.00886 2.69410 R20 2.06755 -0.00058 0.00000 -0.00170 -0.00170 2.06585 R21 2.06761 -0.00062 0.00000 -0.00179 -0.00179 2.06581 R22 2.05552 -0.00014 0.00000 -0.00041 -0.00041 2.05511 R23 1.82190 0.00117 0.00000 0.00215 0.00215 1.82405 R24 2.64222 0.00095 0.00000 0.00199 0.00199 2.64421 R25 2.64306 0.00138 0.00000 0.00294 0.00295 2.64601 R26 2.62159 -0.00087 0.00000 -0.00182 -0.00183 2.61977 R27 2.04885 -0.00046 0.00000 -0.00130 -0.00130 2.04755 R28 2.62276 0.00180 0.00000 0.00382 0.00382 2.62658 R29 2.04174 -0.00019 0.00000 -0.00054 -0.00054 2.04120 R30 2.62544 0.00148 0.00000 0.00319 0.00319 2.62863 R31 2.78004 -0.00251 0.00000 -0.00704 -0.00704 2.77300 R32 2.61950 -0.00080 0.00000 -0.00165 -0.00165 2.61785 R33 2.04178 -0.00013 0.00000 -0.00035 -0.00035 2.04143 R34 2.04502 -0.00018 0.00000 -0.00051 -0.00051 2.04451 R35 2.31790 0.00298 0.00000 0.00322 0.00322 2.32112 R36 2.31729 0.00327 0.00000 0.00353 0.00353 2.32082 A1 1.98562 0.00042 0.00000 0.00140 0.00139 1.98701 A2 1.88259 -0.00039 0.00000 -0.00457 -0.00458 1.87801 A3 1.87913 0.00050 0.00000 0.00733 0.00733 1.88646 A4 1.91487 -0.00028 0.00000 -0.00564 -0.00565 1.90922 A5 1.92607 -0.00047 0.00000 -0.00127 -0.00129 1.92479 A6 1.87154 0.00023 0.00000 0.00301 0.00302 1.87456 A7 1.95662 -0.00132 0.00000 -0.00527 -0.00527 1.95134 A8 1.85569 0.00161 0.00000 0.01055 0.01055 1.86623 A9 1.88639 0.00020 0.00000 0.00156 0.00155 1.88794 A10 1.96079 -0.00019 0.00000 -0.00011 -0.00010 1.96069 A11 1.89197 0.00032 0.00000 -0.00228 -0.00229 1.88968 A12 1.91077 -0.00062 0.00000 -0.00433 -0.00434 1.90643 A13 2.11708 0.00057 0.00000 0.00228 0.00228 2.11936 A14 2.10550 -0.00069 0.00000 -0.00276 -0.00276 2.10273 A15 2.06044 0.00013 0.00000 0.00046 0.00046 2.06091 A16 2.11964 0.00034 0.00000 0.00145 0.00145 2.12109 A17 2.08465 0.00036 0.00000 0.00257 0.00256 2.08722 A18 2.07882 -0.00070 0.00000 -0.00398 -0.00398 2.07484 A19 2.08904 -0.00035 0.00000 -0.00166 -0.00166 2.08739 A20 2.08196 0.00023 0.00000 0.00114 0.00114 2.08309 A21 2.11218 0.00013 0.00000 0.00052 0.00052 2.11270 A22 2.08499 0.00008 0.00000 0.00039 0.00039 2.08539 A23 2.17557 -0.00086 0.00000 -0.00348 -0.00348 2.17209 A24 2.02261 0.00078 0.00000 0.00309 0.00309 2.02570 A25 2.09492 0.00020 0.00000 0.00108 0.00108 2.09600 A26 2.07215 0.00050 0.00000 0.00322 0.00322 2.07537 A27 2.11608 -0.00071 0.00000 -0.00429 -0.00429 2.11178 A28 2.11729 -0.00040 0.00000 -0.00171 -0.00171 2.11558 A29 2.08776 0.00017 0.00000 0.00068 0.00068 2.08844 A30 2.07813 0.00023 0.00000 0.00103 0.00103 2.07916 A31 2.06763 -0.00007 0.00000 -0.00027 -0.00027 2.06737 A32 1.94346 -0.00021 0.00000 -0.00147 -0.00148 1.94198 A33 1.94353 -0.00020 0.00000 -0.00140 -0.00140 1.94212 A34 1.84746 0.00042 0.00000 0.00292 0.00292 1.85039 A35 1.91123 0.00002 0.00000 -0.00044 -0.00044 1.91079 A36 1.90847 -0.00000 0.00000 0.00031 0.00031 1.90877 A37 1.90836 -0.00001 0.00000 0.00024 0.00024 1.90860 A38 1.89322 -0.00048 0.00000 -0.00296 -0.00296 1.89026 A39 2.10094 -0.00062 0.00000 -0.00235 -0.00237 2.09857 A40 2.11382 0.00016 0.00000 0.00076 0.00075 2.11457 A41 2.06837 0.00046 0.00000 0.00167 0.00167 2.07004 A42 2.11704 -0.00025 0.00000 -0.00123 -0.00123 2.11582 A43 2.08715 0.00023 0.00000 0.00127 0.00127 2.08841 A44 2.07897 0.00002 0.00000 -0.00002 -0.00002 2.07895 A45 2.07045 -0.00016 0.00000 -0.00055 -0.00055 2.06990 A46 2.12383 -0.00108 0.00000 -0.00694 -0.00694 2.11689 A47 2.08889 0.00124 0.00000 0.00749 0.00749 2.09638 A48 2.12288 0.00042 0.00000 0.00200 0.00200 2.12488 A49 2.07940 -0.00004 0.00000 -0.00032 -0.00033 2.07907 A50 2.08090 -0.00038 0.00000 -0.00168 -0.00168 2.07922 A51 2.07475 -0.00056 0.00000 -0.00229 -0.00229 2.07246 A52 2.08694 0.00131 0.00000 0.00758 0.00757 2.09451 A53 2.12149 -0.00075 0.00000 -0.00528 -0.00529 2.11621 A54 2.11287 0.00009 0.00000 0.00039 0.00038 2.11324 A55 2.08393 0.00043 0.00000 0.00280 0.00278 2.08671 A56 2.08634 -0.00052 0.00000 -0.00307 -0.00310 2.08324 A57 2.05583 0.00286 0.00000 0.01141 0.01141 2.06724 A58 2.05589 0.00286 0.00000 0.01140 0.01140 2.06729 A59 2.17147 -0.00572 0.00000 -0.02281 -0.02281 2.14865 D1 2.99968 -0.00017 0.00000 0.01580 0.01580 3.01548 D2 -1.13448 -0.00013 0.00000 0.01956 0.01955 -1.11493 D3 0.91559 0.00010 0.00000 0.02079 0.02079 0.93639 D4 0.87124 0.00019 0.00000 0.02536 0.02536 0.89659 D5 3.02026 0.00024 0.00000 0.02912 0.02911 3.04936 D6 -1.21285 0.00046 0.00000 0.03035 0.03035 -1.18250 D7 -1.14327 -0.00013 0.00000 0.02044 0.02045 -1.12283 D8 1.00575 -0.00009 0.00000 0.02420 0.02420 1.02994 D9 3.05583 0.00014 0.00000 0.02543 0.02544 3.08126 D10 -1.67136 0.00062 0.00000 0.05085 0.05084 -1.62052 D11 1.45812 0.00075 0.00000 0.05910 0.05909 1.51721 D12 0.43912 0.00020 0.00000 0.04181 0.04181 0.48093 D13 -2.71459 0.00033 0.00000 0.05006 0.05006 -2.66454 D14 2.49760 0.00002 0.00000 0.04129 0.04129 2.53889 D15 -0.65611 0.00016 0.00000 0.04954 0.04954 -0.60657 D16 1.33453 0.00038 0.00000 -0.00708 -0.00708 1.32744 D17 -1.78709 0.00040 0.00000 -0.00564 -0.00565 -1.79273 D18 -0.75404 -0.00064 0.00000 -0.01689 -0.01689 -0.77092 D19 2.40754 -0.00062 0.00000 -0.01545 -0.01545 2.39209 D20 -2.86785 0.00003 0.00000 -0.00984 -0.00983 -2.87768 D21 0.29373 0.00006 0.00000 -0.00840 -0.00839 0.28533 D22 -3.12941 0.00035 0.00000 -0.00862 -0.00864 -3.13805 D23 -0.98301 -0.00031 0.00000 -0.00807 -0.00807 -0.99108 D24 1.11997 -0.00045 0.00000 -0.01399 -0.01398 1.10600 D25 -3.11775 -0.00002 0.00000 -0.00093 -0.00093 -3.11867 D26 0.03638 -0.00008 0.00000 -0.00382 -0.00382 0.03256 D27 0.00437 -0.00005 0.00000 -0.00237 -0.00237 0.00200 D28 -3.12469 -0.00011 0.00000 -0.00526 -0.00527 -3.12996 D29 3.11350 0.00004 0.00000 0.00122 0.00122 3.11472 D30 -0.03217 0.00005 0.00000 0.00168 0.00168 -0.03049 D31 -0.00875 0.00006 0.00000 0.00259 0.00259 -0.00616 D32 3.12877 0.00006 0.00000 0.00305 0.00305 3.13181 D33 0.00306 0.00002 0.00000 0.00075 0.00076 0.00382 D34 -3.13710 -0.00001 0.00000 -0.00019 -0.00019 -3.13728 D35 3.13217 0.00009 0.00000 0.00368 0.00368 3.13584 D36 -0.00800 0.00007 0.00000 0.00274 0.00274 -0.00526 D37 -0.00627 0.00002 0.00000 0.00072 0.00072 -0.00556 D38 -3.14145 -0.00002 0.00000 -0.00098 -0.00098 3.14075 D39 3.13386 0.00004 0.00000 0.00168 0.00167 3.13554 D40 -0.00131 -0.00000 0.00000 -0.00003 -0.00002 -0.00133 D41 0.00200 -0.00001 0.00000 -0.00050 -0.00050 0.00150 D42 -3.13005 -0.00003 0.00000 -0.00150 -0.00151 -3.13156 D43 3.13772 0.00002 0.00000 0.00103 0.00104 3.13876 D44 0.00567 0.00000 0.00000 0.00003 0.00003 0.00570 D45 -0.00491 0.00001 0.00000 0.00036 0.00036 -0.00454 D46 -3.14029 -0.00003 0.00000 -0.00127 -0.00127 -3.14156 D47 0.00565 -0.00002 0.00000 -0.00119 -0.00119 0.00446 D48 -3.13189 -0.00003 0.00000 -0.00164 -0.00164 -3.13353 D49 3.13746 -0.00000 0.00000 -0.00012 -0.00012 3.13734 D50 -0.00008 -0.00001 0.00000 -0.00057 -0.00057 -0.00065 D51 -1.06699 0.00014 0.00000 0.00164 0.00164 -1.06535 D52 1.07162 -0.00013 0.00000 -0.00098 -0.00098 1.07064 D53 -3.13932 0.00000 0.00000 0.00031 0.00031 -3.13902 D54 3.12670 0.00005 0.00000 0.00322 0.00322 3.12992 D55 -0.02265 0.00014 0.00000 0.00740 0.00740 -0.01525 D56 -0.00309 -0.00008 0.00000 -0.00481 -0.00481 -0.00790 D57 3.13075 0.00001 0.00000 -0.00063 -0.00063 3.13011 D58 -3.12886 -0.00005 0.00000 -0.00349 -0.00350 -3.13236 D59 0.00167 0.00022 0.00000 0.00854 0.00854 0.01021 D60 0.00084 0.00008 0.00000 0.00458 0.00459 0.00543 D61 3.13137 0.00035 0.00000 0.01661 0.01663 -3.13519 D62 0.00275 0.00003 0.00000 0.00187 0.00186 0.00462 D63 3.13828 0.00006 0.00000 0.00266 0.00265 3.14093 D64 -3.13112 -0.00006 0.00000 -0.00230 -0.00230 -3.13341 D65 0.00441 -0.00003 0.00000 -0.00151 -0.00151 0.00290 D66 -0.00016 0.00002 0.00000 0.00143 0.00143 0.00126 D67 3.13824 -0.00000 0.00000 -0.00019 -0.00019 3.13805 D68 -3.13581 0.00001 0.00000 0.00070 0.00070 -3.13511 D69 0.00259 -0.00002 0.00000 -0.00092 -0.00092 0.00167 D70 -0.00201 -0.00003 0.00000 -0.00164 -0.00163 -0.00365 D71 3.14031 -0.00011 0.00000 -0.00537 -0.00538 3.13493 D72 -3.14041 -0.00000 0.00000 -0.00002 -0.00002 -3.14043 D73 0.00191 -0.00008 0.00000 -0.00375 -0.00376 -0.00185 D74 0.00758 0.00000 0.00000 -0.00058 -0.00058 0.00699 D75 -3.13469 -0.00000 0.00000 -0.00069 -0.00069 -3.13538 D76 -3.13713 -0.00002 0.00000 -0.00216 -0.00215 -3.13928 D77 0.00379 -0.00002 0.00000 -0.00226 -0.00226 0.00153 D78 0.00165 -0.00002 0.00000 -0.00144 -0.00144 0.00021 D79 -3.12887 -0.00030 0.00000 -0.01352 -0.01350 3.14082 D80 -3.14069 0.00006 0.00000 0.00237 0.00236 -3.13833 D81 0.01199 -0.00022 0.00000 -0.00971 -0.00970 0.00228 Item Value Threshold Converged? Maximum Force 0.005716 0.000450 NO RMS Force 0.000863 0.000300 NO Maximum Displacement 0.169225 0.001800 NO RMS Displacement 0.042519 0.001200 NO Predicted change in Energy=-2.990660D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004386 -0.008337 0.012416 2 6 0 -0.003145 -0.033838 1.554607 3 6 0 1.403881 -0.020066 2.116554 4 6 0 2.165851 1.146222 2.139113 5 6 0 3.469471 1.155408 2.630561 6 6 0 4.034216 -0.027998 3.109123 7 6 0 3.280144 -1.205597 3.094521 8 6 0 1.983278 -1.194189 2.606311 9 1 0 1.409773 -2.115120 2.609305 10 1 0 3.724300 -2.116629 3.476823 11 8 0 5.298533 -0.132170 3.610026 12 6 0 6.112230 1.037822 3.648909 13 1 0 6.278704 1.438566 2.645527 14 1 0 5.666112 1.810430 4.280654 15 1 0 7.063242 0.727928 4.075802 16 1 0 4.027480 2.081178 2.635179 17 1 0 1.737134 2.072491 1.775534 18 8 0 -0.775118 1.091943 1.991175 19 1 0 -0.784721 1.096973 2.956359 20 1 0 -0.494941 -0.957696 1.881732 21 6 0 -1.369778 -0.194083 -0.599158 22 6 0 -1.812521 -1.471510 -0.959828 23 6 0 -3.069383 -1.667551 -1.510964 24 6 0 -3.889601 -0.562676 -1.706892 25 6 0 -3.480041 0.722417 -1.366734 26 6 0 -2.221444 0.896244 -0.814653 27 1 0 -1.892431 1.891560 -0.547027 28 1 0 -4.138172 1.561994 -1.536941 29 7 0 -5.220573 -0.756395 -2.293644 30 8 0 -5.570292 -1.896720 -2.586975 31 8 0 -5.932408 0.229197 -2.467403 32 1 0 -3.411934 -2.653130 -1.790300 33 1 0 -1.163221 -2.325978 -0.810502 34 1 0 0.657882 -0.804533 -0.331304 35 1 0 0.430051 0.941085 -0.311677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542402 0.000000 3 C 2.531946 1.515156 0.000000 4 C 3.250503 2.537466 1.393318 0.000000 5 C 4.502962 3.825055 2.431584 1.393209 0.000000 6 C 5.089233 4.326297 2.811391 2.410498 1.395854 7 C 4.660573 3.811081 2.425338 2.772275 2.413596 8 C 3.476398 2.529501 1.397901 2.393561 2.780281 9 H 3.630732 2.727721 2.152229 3.380694 3.865121 10 H 5.509093 4.682604 3.410315 3.855442 3.389295 11 O 6.409296 5.687021 4.172689 3.689386 2.441859 12 C 7.192463 6.552280 5.063180 4.226718 2.834614 13 H 6.964483 6.543677 5.115791 4.154213 2.823508 14 H 7.326684 6.555389 5.118657 4.156825 2.824374 15 H 8.185630 7.541256 6.035438 5.283008 3.897005 16 H 5.244130 4.678340 3.401098 2.141468 1.080947 17 H 3.235942 2.741168 2.146194 1.083495 2.138482 18 O 2.391680 1.433150 2.449556 2.945188 4.292945 19 H 3.239974 1.963289 2.596734 3.062057 4.267049 20 H 2.153200 1.096535 2.130685 3.401842 4.554395 21 C 1.507587 2.555790 3.885686 4.668534 5.972481 22 C 2.521009 3.415131 4.681458 5.681848 6.905869 23 C 3.803668 4.633418 5.990258 6.974816 8.238807 24 C 4.284649 5.101136 6.552414 7.374320 8.713280 25 C 3.810018 4.603798 6.044607 6.659329 8.028796 26 C 2.533309 3.376284 4.751271 5.294863 6.657565 27 H 2.736292 3.419565 4.649156 4.923467 6.276064 28 H 4.685578 5.403962 6.823877 7.309374 8.683871 29 N 5.752053 6.523241 7.992210 8.822049 10.169545 30 O 6.426674 7.184438 8.618823 9.562600 10.874534 31 O 6.430192 7.169512 8.654243 9.361769 10.735102 32 H 4.675051 5.446919 6.737106 7.809420 9.022344 33 H 2.718741 3.491908 4.524920 5.642617 6.739644 34 H 1.091179 2.141865 2.676548 3.490326 4.529795 35 H 1.093240 2.149686 2.787197 3.010225 4.235655 6 7 8 9 10 6 C 0.000000 7 C 1.398420 0.000000 8 C 2.412296 1.385763 0.000000 9 H 3.390221 2.135639 1.084910 0.000000 10 H 2.143276 1.083240 2.154030 2.471766 0.000000 11 O 1.363910 2.343477 3.623016 4.478391 2.536539 12 C 2.396973 3.655269 4.808028 5.756294 3.960099 13 H 2.720929 4.023004 5.038217 6.027976 4.455945 14 H 2.723120 4.024447 5.039288 6.026589 4.454051 15 H 3.268162 4.360420 5.626719 6.495786 4.427054 16 H 2.161779 3.401822 3.861039 4.945905 4.292070 17 H 3.386311 3.855706 3.379642 4.282339 4.938820 18 O 5.062981 4.789698 3.635044 3.929515 5.722486 19 H 4.950864 4.673761 3.610232 3.905611 5.561420 20 H 4.783732 3.972855 2.592781 2.344553 4.657191 21 C 6.556072 6.023968 4.745337 4.659455 6.801428 22 C 7.268041 6.514882 5.215586 4.851404 7.124355 23 C 8.631018 7.857505 6.534938 6.102440 8.440013 24 C 9.287991 8.652870 7.313907 7.008781 9.341154 25 C 8.778410 8.325871 7.021846 6.911641 9.133606 26 C 7.442011 7.068722 5.809698 5.829025 7.927549 27 H 7.223384 7.043350 5.872521 6.076221 7.987779 28 H 9.534250 9.172863 7.888932 7.841698 10.024399 29 N 10.741117 10.074537 8.723342 8.357424 10.731229 30 O 11.321848 10.539794 9.193486 8.704616 11.099885 31 O 11.423545 10.856553 9.509295 9.229106 11.579669 32 H 9.291976 8.410751 7.111048 6.549415 8.885733 33 H 6.903444 6.020627 4.780796 4.284838 6.504833 34 H 4.882538 4.332826 3.246242 3.306079 5.062247 35 H 5.062707 4.932896 3.935298 4.339630 5.878302 11 12 13 14 15 11 O 0.000000 12 C 1.425656 0.000000 13 H 2.087632 1.093200 0.000000 14 H 2.087714 1.093182 1.785271 0.000000 15 H 2.017650 1.087518 1.779380 1.779255 0.000000 16 H 2.732180 2.542130 2.341168 2.337949 3.622503 17 H 4.572685 4.870476 4.667399 4.667029 5.955376 18 O 6.403777 7.084248 7.092583 6.873672 8.118994 19 H 6.240517 6.931887 7.078508 6.623898 7.935986 20 H 6.101871 7.124585 7.225491 7.167700 8.048689 21 C 7.885900 8.691611 8.467160 8.793996 9.686133 22 C 8.558298 9.504676 9.323896 9.703799 10.439073 23 C 9.929952 10.874068 10.691638 11.043010 11.816106 24 C 10.624347 11.457872 11.240239 11.523627 12.452710 25 C 10.127280 10.829027 10.575643 10.804113 11.865160 26 C 8.785525 9.454816 9.193447 9.434586 10.495249 27 H 8.549066 9.077959 8.784364 8.969094 10.145376 28 H 10.881768 11.499502 11.225845 11.403075 12.556681 29 N 12.078682 12.921516 12.706166 12.974201 13.916363 30 O 12.635181 13.563890 13.375423 13.680792 14.521968 31 O 12.774966 13.532792 13.293453 13.511559 14.558474 32 H 10.554192 11.572286 11.416085 11.797913 12.472850 33 H 8.130690 9.172442 9.027634 9.469399 10.043754 34 H 6.125503 6.999020 6.744380 7.293185 7.924623 35 H 6.343008 6.926959 6.572617 7.018661 7.955792 16 17 18 19 20 16 H 0.000000 17 H 2.446375 0.000000 18 O 4.945531 2.705436 0.000000 19 H 4.922306 2.950548 0.965244 0.000000 20 H 5.500430 3.765033 2.071594 2.336763 0.000000 21 C 6.690899 4.519892 2.952509 3.827638 2.739208 22 C 7.723423 5.713335 4.044244 4.794788 3.174033 23 C 9.033767 6.920376 5.014324 5.728809 4.317643 24 C 9.408705 7.122609 5.110135 5.842998 4.955602 25 C 8.615359 6.238226 4.327668 5.108245 4.720819 26 C 7.235638 4.874727 3.162725 4.040420 3.699784 27 H 6.723670 4.312861 2.886217 3.759269 3.996262 28 H 9.184444 6.764047 4.896804 5.625978 5.595472 29 N 10.856869 8.542277 6.445006 7.118587 6.309191 30 O 11.628061 9.390666 7.272226 7.911538 6.827174 31 O 11.343083 8.956680 6.871746 7.527875 7.063267 32 H 9.866276 7.845991 5.939522 6.595171 4.986699 33 H 7.631456 5.869086 4.436463 5.103831 3.093044 34 H 5.336810 3.725698 3.323255 4.062703 2.499998 35 H 4.788034 2.710166 2.603521 3.489990 3.045001 21 22 23 24 25 21 C 0.000000 22 C 1.399258 0.000000 23 C 2.427171 1.386322 0.000000 24 C 2.777130 2.387121 1.389926 0.000000 25 C 2.425357 2.785590 2.429277 1.391011 0.000000 26 C 1.400209 2.407187 2.788709 2.388993 1.385307 27 H 2.150765 3.389251 3.870615 3.370052 2.135256 28 H 3.409876 3.865729 3.401904 2.145903 1.080277 29 N 4.244539 3.728978 2.463820 1.467410 2.464853 30 O 4.949214 4.116948 2.732190 2.319254 3.566233 31 O 4.948444 4.705173 3.565016 2.319159 2.732918 32 H 3.411178 2.155002 1.080155 2.145954 3.402700 33 H 2.152280 1.083515 2.134860 3.368367 3.869077 34 H 2.134432 2.634917 4.003611 4.757136 4.530574 35 H 2.147239 3.357058 4.526512 4.781979 4.055833 26 27 28 29 30 26 C 0.000000 27 H 1.081909 0.000000 28 H 2.153781 2.476267 0.000000 29 N 3.730068 4.597702 2.668168 0.000000 30 O 4.707076 5.660311 3.887962 1.228286 0.000000 31 O 4.116769 4.772076 2.421031 1.228126 2.159849 32 H 3.868748 4.950638 4.284727 2.668733 2.421850 33 H 3.391543 4.288215 4.949179 4.596238 4.770995 34 H 3.378873 3.717465 5.482349 6.197526 6.713500 35 H 2.699151 2.520459 4.770269 6.224081 7.016711 31 32 33 34 35 31 O 0.000000 32 H 3.888325 0.000000 33 H 5.658567 2.474619 0.000000 34 H 7.004530 4.702061 2.420917 0.000000 35 H 6.755355 5.464939 3.668930 1.760533 0.000000 Stoichiometry C15H15NO4 Framework group C1[X(C15H15NO4)] Deg. of freedom 99 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 0.114276 -0.053799 -0.670988 2 6 0 -0.665232 -0.089236 0.659469 3 6 0 -2.157806 0.053165 0.441196 4 6 0 -2.927133 -1.007183 -0.033287 5 6 0 -4.294911 -0.870553 -0.260324 6 6 0 -4.915716 0.355039 -0.013475 7 6 0 -4.156179 1.427284 0.465036 8 6 0 -2.797675 1.270970 0.689480 9 1 0 -2.224887 2.110994 1.068035 10 1 0 -4.649185 2.371434 0.662354 11 8 0 -6.244427 0.598672 -0.201677 12 6 0 -7.066718 -0.459438 -0.688232 13 1 0 -6.737404 -0.795948 -1.674841 14 1 0 -7.073001 -1.306661 0.002579 15 1 0 -8.070825 -0.048667 -0.763935 16 1 0 -4.858694 -1.717636 -0.625076 17 1 0 -2.458211 -1.965219 -0.223660 18 8 0 -0.324806 -1.320082 1.309886 19 1 0 -0.805637 -1.364380 2.145671 20 1 0 -0.326357 0.751247 1.276835 21 6 0 1.611646 -0.018512 -0.499361 22 6 0 2.288270 1.205774 -0.464318 23 6 0 3.662876 1.262626 -0.293690 24 6 0 4.366752 0.071355 -0.162073 25 6 0 3.728289 -1.163924 -0.199005 26 6 0 2.353704 -1.198576 -0.367507 27 1 0 1.846972 -2.153979 -0.398401 28 1 0 4.303850 -2.072727 -0.099994 29 7 0 5.822747 0.117923 0.014570 30 8 0 6.373225 1.215445 0.047843 31 8 0 6.433107 -0.942266 0.122972 32 1 0 4.186277 2.207126 -0.267093 33 1 0 1.732188 2.129042 -0.575459 34 1 0 -0.208541 0.832816 -1.219052 35 1 0 -0.179222 -0.927004 -1.259669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5156265 0.1001725 0.0968595 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 670 symmetry adapted cartesian basis functions of A symmetry. There are 630 symmetry adapted basis functions of A symmetry. 630 basis functions, 960 primitive gaussians, 670 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1406.8999023649 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 35. 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= 630 RedAO= T EigKep= 1.26D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 9.96D-07 NBFU= 628 Initial guess from the checkpoint file: "/scratch/webmo-1704971/238651/Gau-121546.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999911 0.013365 0.000037 -0.000210 Ang= 1.53 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= 22276875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2169. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 2225 827. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2160. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2314 597. Error on total polarization charges = 0.01888 SCF Done: E(RB3LYP) = -936.472026727 A.U. after 13 cycles NFock= 13 Conv=0.23D-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 0.000105349 0.000536063 0.000273554 2 6 -0.000114357 -0.001126279 -0.000068472 3 6 0.000344397 0.000343971 -0.000160422 4 6 -0.000182021 -0.000248605 -0.000036080 5 6 -0.000126806 0.000148133 -0.000072830 6 6 -0.000319482 -0.000116391 -0.000133225 7 6 0.000708258 0.000309164 0.000185354 8 6 -0.000275213 0.000057965 0.000060997 9 1 0.000086231 0.000045055 -0.000010035 10 1 -0.000112140 -0.000083173 -0.000045155 11 8 -0.000216314 -0.001154784 0.000214480 12 6 0.000746292 0.001602928 -0.000089614 13 1 -0.000106166 -0.000219780 0.000058909 14 1 -0.000080264 -0.000233976 -0.000022674 15 1 -0.000226555 -0.000300776 -0.000018628 16 1 -0.000106038 -0.000063503 -0.000022128 17 1 0.000076142 0.000088625 -0.000007829 18 8 -0.000243996 0.000542097 -0.000321434 19 1 0.000065459 -0.000269530 -0.000025747 20 1 0.000103327 0.000065334 -0.000174023 21 6 0.000141829 0.000449663 -0.000040065 22 6 -0.000424131 -0.000252646 0.000349168 23 6 -0.000178634 0.000005563 -0.000047119 24 6 -0.002334979 -0.000302831 -0.001030217 25 6 -0.000328046 0.000080765 -0.000218673 26 6 0.000295360 -0.000492090 -0.000116864 27 1 0.000014967 0.000192035 -0.000010859 28 1 0.000097937 0.000026193 0.000094669 29 7 0.002484734 0.000249094 0.001117841 30 8 0.000556553 -0.002638535 -0.000122593 31 8 -0.000451226 0.002744775 0.000177108 32 1 0.000122426 -0.000034537 0.000001792 33 1 -0.000006330 0.000037895 -0.000009476 34 1 0.000151640 0.000026458 0.000078839 35 1 -0.000268203 -0.000014339 0.000191453 ------------------------------------------------------------------- Cartesian Forces: Max 0.002744775 RMS 0.000608393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002865403 RMS 0.000417780 Search for a local minimum. Step number 2 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.20D-04 DEPred=-2.99D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 5.0454D-01 4.5837D-01 Trust test= 1.07D+00 RLast= 1.53D-01 DXMaxT set to 4.58D-01 ITU= 1 0 Eigenvalues --- 0.00224 0.00498 0.00575 0.00751 0.00751 Eigenvalues --- 0.01275 0.01414 0.01506 0.01530 0.01804 Eigenvalues --- 0.02129 0.02137 0.02147 0.02166 0.02169 Eigenvalues --- 0.02179 0.02186 0.02188 0.02192 0.02197 Eigenvalues --- 0.02204 0.02226 0.02232 0.02243 0.02253 Eigenvalues --- 0.02254 0.03952 0.04976 0.05412 0.05450 Eigenvalues --- 0.07788 0.09475 0.10081 0.10649 0.12814 Eigenvalues --- 0.15405 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16145 0.17512 0.20167 0.21966 Eigenvalues --- 0.22000 0.22058 0.22952 0.22967 0.23968 Eigenvalues --- 0.23999 0.24925 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.28120 0.30553 0.30974 Eigenvalues --- 0.31467 0.33839 0.34251 0.34342 0.34450 Eigenvalues --- 0.34589 0.35076 0.35356 0.35432 0.35547 Eigenvalues --- 0.35635 0.35711 0.35875 0.35931 0.35939 Eigenvalues --- 0.37217 0.40969 0.42025 0.42388 0.42537 Eigenvalues --- 0.42568 0.42874 0.46155 0.46343 0.46481 Eigenvalues --- 0.46793 0.47572 0.47722 0.47826 0.48726 Eigenvalues --- 0.52393 0.54702 0.90040 0.92591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.80466898D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.99740 -0.99740 Iteration 1 RMS(Cart)= 0.04522887 RMS(Int)= 0.00046843 Iteration 2 RMS(Cart)= 0.00091895 RMS(Int)= 0.00000666 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91472 -0.00067 0.00256 -0.00439 -0.00183 2.91288 R2 2.84893 -0.00006 -0.00182 0.00107 -0.00074 2.84818 R3 2.06203 0.00005 -0.00108 0.00092 -0.00016 2.06187 R4 2.06592 -0.00018 0.00006 -0.00061 -0.00055 2.06538 R5 2.86323 0.00016 0.00046 0.00024 0.00070 2.86393 R6 2.70826 0.00021 0.00391 -0.00221 0.00171 2.70997 R7 2.07215 -0.00015 -0.00220 0.00106 -0.00115 2.07101 R8 2.63299 -0.00025 0.00195 -0.00196 -0.00001 2.63298 R9 2.64165 0.00001 0.00027 -0.00018 0.00009 2.64174 R10 2.63278 -0.00002 0.00117 -0.00089 0.00029 2.63307 R11 2.04751 0.00005 -0.00037 0.00041 0.00004 2.04755 R12 2.63778 0.00023 0.00053 0.00017 0.00070 2.63848 R13 2.04269 -0.00011 -0.00004 -0.00031 -0.00035 2.04235 R14 2.64263 -0.00047 0.00240 -0.00282 -0.00042 2.64221 R15 2.57742 0.00018 0.00236 -0.00128 0.00108 2.57850 R16 2.61871 0.00019 0.00200 -0.00097 0.00102 2.61974 R17 2.04703 0.00001 0.00082 -0.00055 0.00026 2.04729 R18 2.05018 -0.00008 -0.00063 0.00018 -0.00044 2.04974 R19 2.69410 0.00088 0.00884 -0.00396 0.00488 2.69898 R20 2.06585 -0.00015 -0.00170 0.00071 -0.00098 2.06486 R21 2.06581 -0.00015 -0.00179 0.00080 -0.00099 2.06482 R22 2.05511 -0.00012 -0.00041 -0.00009 -0.00049 2.05462 R23 1.82405 -0.00003 0.00214 -0.00157 0.00057 1.82461 R24 2.64421 0.00020 0.00199 -0.00093 0.00106 2.64527 R25 2.64601 -0.00026 0.00294 -0.00270 0.00025 2.64626 R26 2.61977 -0.00007 -0.00182 0.00112 -0.00070 2.61906 R27 2.04755 -0.00003 -0.00130 0.00081 -0.00049 2.04706 R28 2.62658 -0.00004 0.00381 -0.00278 0.00102 2.62760 R29 2.04120 -0.00001 -0.00054 0.00036 -0.00018 2.04102 R30 2.62863 -0.00006 0.00318 -0.00238 0.00080 2.62943 R31 2.77300 -0.00287 -0.00702 -0.00390 -0.01092 2.76208 R32 2.61785 0.00010 -0.00165 0.00138 -0.00026 2.61759 R33 2.04143 -0.00005 -0.00035 0.00008 -0.00027 2.04116 R34 2.04451 0.00018 -0.00051 0.00091 0.00040 2.04491 R35 2.32112 0.00232 0.00321 0.00049 0.00370 2.32483 R36 2.32082 0.00244 0.00352 0.00041 0.00393 2.32475 A1 1.98701 -0.00042 0.00139 -0.00352 -0.00215 1.98486 A2 1.87801 -0.00018 -0.00457 0.00088 -0.00370 1.87431 A3 1.88646 0.00027 0.00731 -0.00358 0.00373 1.89020 A4 1.90922 0.00035 -0.00564 0.00644 0.00079 1.91000 A5 1.92479 -0.00002 -0.00129 0.00039 -0.00091 1.92388 A6 1.87456 0.00001 0.00301 -0.00056 0.00246 1.87702 A7 1.95134 0.00009 -0.00526 0.00362 -0.00164 1.94971 A8 1.86623 -0.00034 0.01052 -0.01041 0.00011 1.86635 A9 1.88794 0.00000 0.00155 -0.00112 0.00042 1.88836 A10 1.96069 0.00012 -0.00010 0.00027 0.00018 1.96087 A11 1.88968 0.00002 -0.00228 0.00335 0.00106 1.89074 A12 1.90643 0.00010 -0.00433 0.00423 -0.00012 1.90631 A13 2.11936 0.00010 0.00227 -0.00112 0.00115 2.12050 A14 2.10273 -0.00006 -0.00276 0.00169 -0.00107 2.10167 A15 2.06091 -0.00004 0.00046 -0.00051 -0.00005 2.06085 A16 2.12109 -0.00005 0.00144 -0.00127 0.00017 2.12126 A17 2.08722 0.00013 0.00256 -0.00093 0.00163 2.08884 A18 2.07484 -0.00009 -0.00397 0.00219 -0.00179 2.07305 A19 2.08739 0.00007 -0.00165 0.00152 -0.00013 2.08726 A20 2.08309 -0.00010 0.00113 -0.00141 -0.00028 2.08282 A21 2.11270 0.00003 0.00052 -0.00011 0.00041 2.11311 A22 2.08539 -0.00001 0.00039 -0.00032 0.00008 2.08546 A23 2.17209 0.00029 -0.00347 0.00372 0.00025 2.17234 A24 2.02570 -0.00028 0.00308 -0.00341 -0.00033 2.02537 A25 2.09600 -0.00008 0.00108 -0.00115 -0.00008 2.09592 A26 2.07537 0.00019 0.00322 -0.00105 0.00217 2.07754 A27 2.11178 -0.00011 -0.00428 0.00219 -0.00209 2.10969 A28 2.11558 0.00011 -0.00171 0.00172 0.00001 2.11559 A29 2.08844 -0.00001 0.00068 -0.00045 0.00022 2.08867 A30 2.07916 -0.00009 0.00103 -0.00127 -0.00024 2.07892 A31 2.06737 -0.00023 -0.00027 -0.00084 -0.00111 2.06626 A32 1.94198 -0.00015 -0.00147 0.00009 -0.00139 1.94060 A33 1.94212 -0.00015 -0.00140 0.00006 -0.00134 1.94078 A34 1.85039 -0.00048 0.00292 -0.00555 -0.00264 1.84775 A35 1.91079 0.00027 -0.00044 0.00245 0.00201 1.91280 A36 1.90877 0.00025 0.00031 0.00135 0.00165 1.91043 A37 1.90860 0.00026 0.00023 0.00143 0.00167 1.91026 A38 1.89026 -0.00047 -0.00295 -0.00113 -0.00408 1.88618 A39 2.09857 0.00018 -0.00236 0.00249 0.00012 2.09869 A40 2.11457 -0.00010 0.00075 -0.00097 -0.00024 2.11432 A41 2.07004 -0.00008 0.00167 -0.00156 0.00011 2.07015 A42 2.11582 0.00003 -0.00122 0.00101 -0.00021 2.11561 A43 2.08841 -0.00003 0.00126 -0.00107 0.00019 2.08861 A44 2.07895 0.00000 -0.00002 0.00004 0.00002 2.07897 A45 2.06990 -0.00004 -0.00055 0.00020 -0.00035 2.06955 A46 2.11689 -0.00010 -0.00692 0.00414 -0.00277 2.11412 A47 2.09638 0.00014 0.00747 -0.00434 0.00313 2.09951 A48 2.12488 0.00009 0.00199 -0.00100 0.00099 2.12587 A49 2.07907 -0.00011 -0.00032 -0.00025 -0.00057 2.07850 A50 2.07922 0.00002 -0.00167 0.00126 -0.00042 2.07880 A51 2.07246 -0.00012 -0.00228 0.00103 -0.00125 2.07121 A52 2.09451 0.00018 0.00755 -0.00420 0.00334 2.09786 A53 2.11621 -0.00006 -0.00527 0.00318 -0.00209 2.11412 A54 2.11324 0.00013 0.00037 0.00036 0.00072 2.11397 A55 2.08671 -0.00000 0.00277 -0.00182 0.00092 2.08763 A56 2.08324 -0.00013 -0.00309 0.00146 -0.00166 2.08158 A57 2.06724 -0.00109 0.01138 -0.01285 -0.00147 2.06577 A58 2.06729 -0.00102 0.01137 -0.01253 -0.00116 2.06613 A59 2.14865 0.00211 -0.02275 0.02538 0.00263 2.15129 D1 3.01548 0.00012 0.01576 0.00674 0.02251 3.03799 D2 -1.11493 0.00010 0.01950 0.00229 0.02178 -1.09316 D3 0.93639 0.00004 0.02074 0.00117 0.02191 0.95830 D4 0.89659 0.00007 0.02529 0.00021 0.02550 0.92209 D5 3.04936 0.00005 0.02903 -0.00424 0.02477 3.07413 D6 -1.18250 -0.00001 0.03027 -0.00537 0.02491 -1.15759 D7 -1.12283 0.00001 0.02039 0.00223 0.02264 -1.10019 D8 1.02994 -0.00001 0.02413 -0.00222 0.02191 1.05185 D9 3.08126 -0.00007 0.02537 -0.00334 0.02204 3.10331 D10 -1.62052 0.00040 0.05071 0.01150 0.06221 -1.55831 D11 1.51721 0.00032 0.05894 -0.00023 0.05870 1.57590 D12 0.48093 0.00014 0.04170 0.01491 0.05661 0.53754 D13 -2.66454 0.00006 0.04993 0.00317 0.05310 -2.61144 D14 2.53889 0.00036 0.04119 0.01836 0.05955 2.59844 D15 -0.60657 0.00028 0.04941 0.00662 0.05604 -0.55053 D16 1.32744 -0.00016 -0.00707 -0.00581 -0.01288 1.31456 D17 -1.79273 -0.00019 -0.00563 -0.00898 -0.01462 -1.80735 D18 -0.77092 0.00013 -0.01684 0.00485 -0.01200 -0.78292 D19 2.39209 0.00010 -0.01541 0.00168 -0.01373 2.37836 D20 -2.87768 -0.00009 -0.00981 -0.00287 -0.01267 -2.89035 D21 0.28533 -0.00012 -0.00837 -0.00604 -0.01440 0.27093 D22 -3.13805 -0.00008 -0.00862 0.00168 -0.00695 3.13818 D23 -0.99108 -0.00013 -0.00804 -0.00077 -0.00881 -0.99989 D24 1.10600 0.00004 -0.01394 0.00648 -0.00745 1.09855 D25 -3.11867 -0.00003 -0.00092 -0.00104 -0.00196 -3.12063 D26 0.03256 -0.00003 -0.00381 0.00096 -0.00286 0.02969 D27 0.00200 0.00000 -0.00236 0.00209 -0.00028 0.00172 D28 -3.12996 0.00000 -0.00525 0.00408 -0.00118 -3.13113 D29 3.11472 0.00002 0.00122 0.00044 0.00166 3.11638 D30 -0.03049 0.00003 0.00167 0.00090 0.00257 -0.02792 D31 -0.00616 -0.00001 0.00258 -0.00262 -0.00004 -0.00620 D32 3.13181 0.00000 0.00304 -0.00216 0.00088 3.13269 D33 0.00382 0.00000 0.00075 -0.00058 0.00018 0.00400 D34 -3.13728 0.00001 -0.00018 0.00033 0.00015 -3.13713 D35 3.13584 0.00000 0.00367 -0.00258 0.00108 3.13693 D36 -0.00526 0.00001 0.00273 -0.00167 0.00106 -0.00420 D37 -0.00556 0.00000 0.00071 -0.00047 0.00024 -0.00532 D38 3.14075 0.00002 -0.00098 0.00148 0.00050 3.14126 D39 3.13554 -0.00000 0.00167 -0.00140 0.00027 3.13580 D40 -0.00133 0.00001 -0.00002 0.00055 0.00053 -0.00081 D41 0.00150 -0.00001 -0.00050 -0.00005 -0.00055 0.00095 D42 -3.13156 -0.00000 -0.00150 0.00090 -0.00060 -3.13216 D43 3.13876 -0.00002 0.00103 -0.00183 -0.00079 3.13797 D44 0.00570 -0.00002 0.00003 -0.00087 -0.00084 0.00486 D45 -0.00454 -0.00001 0.00036 -0.00094 -0.00058 -0.00512 D46 -3.14156 0.00000 -0.00127 0.00095 -0.00032 3.14130 D47 0.00446 0.00001 -0.00118 0.00163 0.00045 0.00491 D48 -3.13353 -0.00000 -0.00164 0.00118 -0.00046 -3.13399 D49 3.13734 0.00001 -0.00012 0.00064 0.00052 3.13787 D50 -0.00065 -0.00000 -0.00057 0.00018 -0.00039 -0.00104 D51 -1.06535 -0.00007 0.00164 -0.00215 -0.00051 -1.06587 D52 1.07064 0.00006 -0.00097 0.00111 0.00014 1.07078 D53 -3.13902 -0.00000 0.00031 -0.00048 -0.00017 -3.13918 D54 3.12992 -0.00004 0.00322 -0.00533 -0.00211 3.12781 D55 -0.01525 -0.00006 0.00738 -0.00922 -0.00184 -0.01709 D56 -0.00790 0.00004 -0.00480 0.00611 0.00131 -0.00658 D57 3.13011 0.00002 -0.00063 0.00221 0.00158 3.13170 D58 -3.13236 0.00005 -0.00349 0.00602 0.00251 -3.12985 D59 0.01021 0.00006 0.00852 -0.00166 0.00686 0.01708 D60 0.00543 -0.00003 0.00457 -0.00552 -0.00095 0.00448 D61 -3.13519 -0.00002 0.01659 -0.01320 0.00341 -3.13178 D62 0.00462 -0.00003 0.00186 -0.00310 -0.00124 0.00338 D63 3.14093 -0.00003 0.00264 -0.00340 -0.00076 3.14017 D64 -3.13341 -0.00001 -0.00229 0.00077 -0.00151 -3.13493 D65 0.00290 -0.00001 -0.00150 0.00047 -0.00103 0.00187 D66 0.00126 0.00001 0.00142 -0.00061 0.00081 0.00208 D67 3.13805 0.00002 -0.00019 0.00137 0.00117 3.13922 D68 -3.13511 0.00001 0.00070 -0.00033 0.00036 -3.13476 D69 0.00167 0.00002 -0.00092 0.00164 0.00072 0.00239 D70 -0.00365 -0.00000 -0.00163 0.00116 -0.00046 -0.00411 D71 3.13493 0.00002 -0.00536 0.00514 -0.00023 3.13470 D72 -3.14043 -0.00001 -0.00002 -0.00081 -0.00082 -3.14125 D73 -0.00185 0.00001 -0.00375 0.00317 -0.00058 -0.00244 D74 0.00699 -0.00002 -0.00058 -0.00261 -0.00320 0.00379 D75 -3.13538 -0.00002 -0.00069 -0.00150 -0.00219 -3.13757 D76 -3.13928 -0.00001 -0.00215 -0.00070 -0.00284 3.14106 D77 0.00153 -0.00001 -0.00225 0.00041 -0.00184 -0.00031 D78 0.00021 0.00001 -0.00144 0.00197 0.00053 0.00074 D79 3.14082 -0.00000 -0.01346 0.00963 -0.00381 3.13701 D80 -3.13833 -0.00001 0.00235 -0.00205 0.00028 -3.13805 D81 0.00228 -0.00003 -0.00968 0.00562 -0.00405 -0.00177 Item Value Threshold Converged? Maximum Force 0.002865 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.186518 0.001800 NO RMS Displacement 0.045398 0.001200 NO Predicted change in Energy=-9.254589D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000269 -0.023386 0.009087 2 6 0 0.001914 -0.080395 1.549464 3 6 0 1.409501 -0.047112 2.110182 4 6 0 2.152503 1.131117 2.142506 5 6 0 3.455603 1.157747 2.635125 6 6 0 4.039331 -0.020420 3.104838 7 6 0 3.304814 -1.209887 3.079994 8 6 0 2.007645 -1.215590 2.590951 9 1 0 1.449743 -2.145771 2.585613 10 1 0 3.761820 -2.117986 3.454444 11 8 0 5.305106 -0.108290 3.606736 12 6 0 6.100194 1.077189 3.655148 13 1 0 6.260292 1.486466 2.654744 14 1 0 5.639598 1.836109 4.292166 15 1 0 7.054713 0.777776 4.081026 16 1 0 3.998052 2.092438 2.647391 17 1 0 1.710904 2.053877 1.785411 18 8 0 -0.794305 1.020215 2.009029 19 1 0 -0.806941 0.998272 2.974241 20 1 0 -0.469727 -1.020424 1.857623 21 6 0 -1.366324 -0.196110 -0.602652 22 6 0 -1.840567 -1.474463 -0.919501 23 6 0 -3.100267 -1.657817 -1.467582 24 6 0 -3.892018 -0.539462 -1.703825 25 6 0 -3.451474 0.746720 -1.407595 26 6 0 -2.190109 0.907096 -0.858117 27 1 0 -1.836126 1.903442 -0.627952 28 1 0 -4.085727 1.597817 -1.607710 29 7 0 -5.221280 -0.719642 -2.284308 30 8 0 -5.596665 -1.862676 -2.541340 31 8 0 -5.909009 0.279044 -2.491821 32 1 0 -3.464292 -2.644687 -1.712742 33 1 0 -1.213932 -2.339153 -0.737604 34 1 0 0.660334 -0.815730 -0.347267 35 1 0 0.434597 0.930915 -0.299476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541432 0.000000 3 C 2.530039 1.515525 0.000000 4 C 3.242910 2.538601 1.393312 0.000000 5 C 4.497831 3.826177 2.431827 1.393360 0.000000 6 C 5.088979 4.327069 2.811772 2.410859 1.396226 7 C 4.664576 3.811486 2.425859 2.772545 2.413780 8 C 3.480938 2.529095 1.397947 2.393558 2.780514 9 H 3.639227 2.726828 2.152214 3.380563 3.865120 10 H 5.514263 4.681625 3.410126 3.855872 3.390498 11 O 6.410272 5.688321 4.173626 3.690394 2.442854 12 C 7.191253 6.554612 5.064936 4.227915 2.835630 13 H 6.961828 6.545533 5.116501 4.154828 2.823955 14 H 7.321511 6.555829 5.118720 4.156667 2.824145 15 H 8.184603 7.542363 6.035982 5.283406 3.897256 16 H 5.236376 4.679292 3.401009 2.141284 1.080764 17 H 3.224379 2.744346 2.147201 1.083518 2.137530 18 O 2.391698 1.434053 2.450751 2.951913 4.297980 19 H 3.238442 1.961571 2.598469 3.076969 4.278985 20 H 2.152223 1.095929 2.131343 3.403877 4.556002 21 C 1.507194 2.552855 3.884183 4.656132 5.963817 22 C 2.521226 3.381412 4.666825 5.666529 6.900241 23 C 3.803320 4.605904 5.977690 6.957190 8.230373 24 C 4.283725 5.094834 6.549440 7.356720 8.700261 25 C 3.809801 4.621061 6.052604 6.644964 8.013754 26 C 2.532903 3.402433 4.762195 5.283200 6.643766 27 H 2.736938 3.472051 4.672915 4.917426 6.261480 28 H 4.683770 5.430742 6.835646 7.293658 8.664120 29 N 5.745346 6.510621 7.983176 8.797423 10.149567 30 O 6.419761 7.159280 8.603447 9.536814 10.856441 31 O 6.423829 7.169393 8.651324 9.337612 10.712313 32 H 4.673232 5.406677 6.716845 7.788968 9.013734 33 H 2.719302 3.436706 4.499527 5.627672 6.738558 34 H 1.091093 2.138182 2.681620 3.495104 4.539031 35 H 1.092951 2.151404 2.777306 2.992417 4.217798 6 7 8 9 10 6 C 0.000000 7 C 1.398200 0.000000 8 C 2.412521 1.386305 0.000000 9 H 3.390085 2.135786 1.084675 0.000000 10 H 2.144532 1.083379 2.153385 2.470089 0.000000 11 O 1.364481 2.343531 3.623697 4.478599 2.538465 12 C 2.398905 3.657276 4.810229 5.758305 3.964520 13 H 2.721389 4.023183 5.038867 6.028209 4.458021 14 H 2.723472 4.024756 5.039650 6.026821 4.456758 15 H 3.268423 4.360574 5.627319 6.496082 4.429581 16 H 2.162206 3.401922 3.861082 4.945717 4.293578 17 H 3.386025 3.855988 3.380290 4.283172 4.939267 18 O 5.064362 4.787807 3.631581 3.923221 5.718024 19 H 4.953902 4.668370 3.601387 3.889558 5.551147 20 H 4.784053 3.972059 2.590991 2.341098 4.654081 21 C 6.557245 6.034000 4.756271 4.679363 6.815533 22 C 7.272053 6.522340 5.215269 4.854134 7.136684 23 C 8.634927 7.868047 6.538963 6.113026 8.457324 24 C 9.289723 8.667687 7.328593 7.036612 9.363797 25 C 8.778538 8.343513 7.045638 6.952276 9.158470 26 C 7.441184 7.084103 5.832924 5.867520 7.948255 27 H 7.221908 7.061936 5.904597 6.125361 8.010919 28 H 9.531179 9.191185 7.916641 7.889223 10.050701 29 N 10.737352 10.085155 8.733354 8.381677 10.751033 30 O 11.319261 10.548074 9.196993 8.718811 11.117367 31 O 11.418483 10.869985 9.525855 9.263438 11.602963 32 H 9.295172 8.417231 7.106771 6.547710 8.899096 33 H 6.909244 6.022323 4.766575 4.263371 6.510014 34 H 4.895628 4.346810 3.257033 3.315714 5.076228 35 H 5.048614 4.923616 3.928935 4.338231 5.870104 11 12 13 14 15 11 O 0.000000 12 C 1.428240 0.000000 13 H 2.088520 1.092679 0.000000 14 H 2.088632 1.092657 1.785682 0.000000 15 H 2.017719 1.087256 1.779783 1.779663 0.000000 16 H 2.733484 2.542697 2.342005 2.337876 3.623096 17 H 4.572797 4.869877 4.666329 4.665391 5.954374 18 O 6.405389 7.088517 7.099414 6.875573 8.121517 19 H 6.243528 6.941065 7.091276 6.633005 7.942241 20 H 6.102465 7.127057 7.225860 7.170121 8.049487 21 C 7.888893 8.689019 8.462090 8.784765 9.684997 22 C 8.568191 9.512836 9.336287 9.699187 10.450066 23 C 9.939821 10.879849 10.700475 11.034830 11.825515 24 C 10.628972 11.453229 11.232582 11.508560 12.451126 25 C 10.126809 10.815496 10.553115 10.785251 11.853519 26 C 8.783175 9.440743 9.169795 9.417685 10.482299 27 H 8.542648 9.056093 8.746539 8.949779 10.123666 28 H 10.876075 11.477009 11.190220 11.377490 12.535693 29 N 12.078201 12.910520 12.692030 12.951468 13.908980 30 O 12.638248 13.559344 13.371742 13.661311 14.521883 31 O 12.771014 13.514557 13.267890 13.483963 14.543354 32 H 10.565628 11.582142 11.432799 11.790558 12.487212 33 H 8.145422 9.190436 9.055794 9.471128 10.065035 34 H 6.140726 7.013883 6.758085 7.304085 7.939592 35 H 6.329321 6.910821 6.555516 6.999614 7.939660 16 17 18 19 20 16 H 0.000000 17 H 2.444492 0.000000 18 O 4.952157 2.719289 0.000000 19 H 4.938825 2.977778 0.965544 0.000000 20 H 5.502244 3.769839 2.071830 2.331455 0.000000 21 C 6.676583 4.498291 2.937266 3.812299 2.745238 22 C 7.715892 5.690227 3.986775 4.726947 3.130139 23 C 9.021284 6.892460 4.957433 5.660737 4.287540 24 C 9.386862 7.091749 5.080718 5.810906 4.962591 25 C 8.587742 6.209195 4.336896 5.124190 4.761855 26 C 7.210198 4.849871 3.190860 4.075344 3.748372 27 H 6.693371 4.292828 2.969705 3.854134 4.073588 28 H 9.148662 6.732176 4.924214 5.666054 5.651476 29 N 10.827074 8.503540 6.407647 7.077425 6.310571 30 O 11.602778 9.352044 7.216618 7.845261 6.807772 31 O 11.307067 8.916716 6.853261 7.511739 7.084636 32 H 9.855846 7.816408 5.866167 6.503881 4.934892 33 H 7.632953 5.849699 4.359522 5.008177 3.004678 34 H 5.344697 3.726481 3.322469 4.059054 2.486057 35 H 4.767743 2.690123 2.616748 3.501882 3.046079 21 22 23 24 25 21 C 0.000000 22 C 1.399817 0.000000 23 C 2.427190 1.385949 0.000000 24 C 2.776617 2.387015 1.390467 0.000000 25 C 2.425843 2.786918 2.430791 1.391436 0.000000 26 C 1.400339 2.407857 2.789017 2.388356 1.385168 27 H 2.151621 3.390467 3.871124 3.369269 2.134292 28 H 3.409321 3.866948 3.404398 2.148191 1.080134 29 N 4.238247 3.723126 2.458843 1.461630 2.459889 30 O 4.942847 4.109664 2.725239 2.314767 3.563168 31 O 4.942744 4.700978 3.562236 2.314982 2.726490 32 H 3.410176 2.152937 1.080060 2.148256 3.405132 33 H 2.152688 1.083257 2.134326 3.368177 3.870154 34 H 2.134594 2.648752 4.013270 4.758202 4.524656 35 H 2.146023 3.368478 4.534453 4.780564 4.045170 26 27 28 29 30 26 C 0.000000 27 H 1.082121 0.000000 28 H 2.152290 2.472658 0.000000 29 N 3.724016 4.591661 2.667936 0.000000 30 O 4.702074 5.655648 3.889680 1.230246 0.000000 31 O 4.110190 4.764563 2.417679 1.230206 2.164942 32 H 3.868991 4.951078 4.289063 2.668238 2.417671 33 H 3.391987 4.289377 4.950154 4.590636 4.763281 34 H 3.369588 3.702026 5.471657 6.193121 6.712681 35 H 2.683603 2.491964 4.752848 6.217140 7.014714 31 32 33 34 35 31 O 0.000000 32 H 3.889962 0.000000 33 H 5.654730 2.471511 0.000000 34 H 6.996707 4.714037 2.446641 0.000000 35 H 6.743341 5.475726 3.688217 1.761820 0.000000 Stoichiometry C15H15NO4 Framework group C1[X(C15H15NO4)] Deg. of freedom 99 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 0.114024 -0.058990 -0.673430 2 6 0 -0.661406 -0.017904 0.658122 3 6 0 -2.155968 0.094095 0.433275 4 6 0 -2.912869 -0.998003 0.014058 5 6 0 -4.282732 -0.889887 -0.216674 6 6 0 -4.918420 0.339175 -0.030252 7 6 0 -4.171603 1.443278 0.391868 8 6 0 -2.810466 1.314956 0.621390 9 1 0 -2.247732 2.180006 0.955367 10 1 0 -4.673928 2.391238 0.542706 11 8 0 -6.250945 0.557029 -0.227036 12 6 0 -7.061319 -0.536860 -0.658973 13 1 0 -6.728533 -0.916363 -1.628084 14 1 0 -7.054406 -1.347246 0.073917 15 1 0 -8.069790 -0.141265 -0.751797 16 1 0 -4.836100 -1.761148 -0.537204 17 1 0 -2.433823 -1.959064 -0.130465 18 8 0 -0.306526 -1.202142 1.384860 19 1 0 -0.781890 -1.191561 2.225212 20 1 0 -0.330390 0.862970 1.219860 21 6 0 1.611377 -0.027444 -0.504390 22 6 0 2.290240 1.195908 -0.459195 23 6 0 3.664584 1.248824 -0.288219 24 6 0 4.365963 0.054546 -0.165071 25 6 0 3.725767 -1.179989 -0.211633 26 6 0 2.351293 -1.209898 -0.380792 27 1 0 1.844102 -2.164879 -0.422648 28 1 0 4.297031 -2.092056 -0.119535 29 7 0 5.816119 0.097185 0.012666 30 8 0 6.368071 1.195984 0.051323 31 8 0 6.424137 -0.967267 0.115926 32 1 0 4.187149 2.193463 -0.254855 33 1 0 1.735914 2.120858 -0.562329 34 1 0 -0.203106 0.803127 -1.262215 35 1 0 -0.186009 -0.958047 -1.217689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5226598 0.1002454 0.0969738 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 670 symmetry adapted cartesian basis functions of A symmetry. There are 630 symmetry adapted basis functions of A symmetry. 630 basis functions, 960 primitive gaussians, 670 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1407.2723543030 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 35. 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= 630 RedAO= T EigKep= 1.00D-06 NBF= 630 NBsUse= 629 1.00D-06 EigRej= 9.30D-07 NBFU= 629 Initial guess from the checkpoint file: "/scratch/webmo-1704971/238651/Gau-121546.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999847 0.017465 -0.000026 -0.000277 Ang= 2.00 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= 22555692. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 972. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2613 101. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 972. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1671 1216. Error on total polarization charges = 0.01887 SCF Done: E(RB3LYP) = -936.472175664 A.U. after 13 cycles NFock= 13 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 -0.000228698 0.000370311 0.000062477 2 6 0.000248771 -0.000100589 -0.000246896 3 6 0.000020669 -0.000048828 0.000128072 4 6 0.000098542 -0.000090045 0.000007661 5 6 -0.000289377 -0.000264901 -0.000089691 6 6 0.000074042 -0.000043538 0.000067921 7 6 0.000136538 0.000060567 0.000017023 8 6 0.000184234 0.000365387 0.000114557 9 1 -0.000026920 -0.000050838 0.000011817 10 1 0.000032043 0.000122325 -0.000028555 11 8 -0.000013546 -0.000011722 -0.000002512 12 6 -0.000067027 0.000038962 -0.000038162 13 1 -0.000010124 -0.000066354 -0.000099066 14 1 -0.000101122 -0.000021830 0.000082269 15 1 -0.000044517 -0.000139241 0.000011269 16 1 -0.000034623 0.000023793 -0.000027107 17 1 -0.000097838 0.000042190 0.000005517 18 8 0.000079314 -0.000005631 0.000210460 19 1 -0.000054235 0.000097047 -0.000252651 20 1 -0.000018907 -0.000143687 -0.000053362 21 6 -0.000318356 0.000255337 0.000077675 22 6 -0.000325860 0.000318254 0.000339599 23 6 0.000508328 0.000230988 0.000338378 24 6 -0.001046499 0.000033984 -0.000409639 25 6 0.000339626 -0.000313949 0.000075475 26 6 0.000727097 -0.000593599 -0.000327320 27 1 0.000066236 0.000119956 0.000183149 28 1 -0.000131372 -0.000183107 -0.000023508 29 7 -0.000046383 -0.000038773 -0.000198363 30 8 0.000093830 -0.000144183 0.000076254 31 8 0.000057912 0.000161116 0.000116811 32 1 -0.000190961 0.000138041 -0.000096353 33 1 0.000141961 -0.000109547 -0.000039548 34 1 0.000362493 0.000062742 -0.000250187 35 1 -0.000125271 -0.000070639 0.000256535 ------------------------------------------------------------------- Cartesian Forces: Max 0.001046499 RMS 0.000217953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000705770 RMS 0.000152509 Search for a local minimum. Step number 3 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.49D-04 DEPred=-9.25D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 7.7088D-01 4.8955D-01 Trust test= 1.61D+00 RLast= 1.63D-01 DXMaxT set to 4.90D-01 ITU= 1 1 0 Eigenvalues --- 0.00199 0.00267 0.00572 0.00751 0.00760 Eigenvalues --- 0.01283 0.01415 0.01506 0.01531 0.01804 Eigenvalues --- 0.02129 0.02138 0.02147 0.02166 0.02170 Eigenvalues --- 0.02186 0.02186 0.02190 0.02197 0.02204 Eigenvalues --- 0.02223 0.02232 0.02238 0.02243 0.02253 Eigenvalues --- 0.02254 0.04005 0.04987 0.05450 0.05454 Eigenvalues --- 0.07780 0.09452 0.10094 0.10669 0.12892 Eigenvalues --- 0.15823 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16068 0.16600 0.17494 0.20500 0.21926 Eigenvalues --- 0.22001 0.22109 0.22966 0.23122 0.23999 Eigenvalues --- 0.24482 0.24924 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.25448 0.28203 0.30875 0.31438 Eigenvalues --- 0.31906 0.33975 0.34338 0.34342 0.34479 Eigenvalues --- 0.34749 0.35077 0.35373 0.35529 0.35571 Eigenvalues --- 0.35676 0.35820 0.35877 0.35917 0.35942 Eigenvalues --- 0.38703 0.41030 0.42193 0.42388 0.42570 Eigenvalues --- 0.42848 0.43488 0.46196 0.46345 0.46442 Eigenvalues --- 0.46801 0.47554 0.47746 0.47845 0.49680 Eigenvalues --- 0.52756 0.55028 0.92579 0.92849 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.28029436D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.02094 0.86151 -0.88245 Iteration 1 RMS(Cart)= 0.03280246 RMS(Int)= 0.00029010 Iteration 2 RMS(Cart)= 0.00050651 RMS(Int)= 0.00000864 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91288 -0.00017 0.00223 -0.00305 -0.00082 2.91207 R2 2.84818 0.00008 -0.00162 0.00117 -0.00046 2.84773 R3 2.06187 0.00026 -0.00096 0.00114 0.00017 2.06204 R4 2.06538 -0.00018 0.00004 -0.00058 -0.00053 2.06485 R5 2.86393 -0.00007 0.00042 -0.00016 0.00026 2.86419 R6 2.70997 0.00004 0.00350 -0.00211 0.00139 2.71136 R7 2.07101 0.00012 -0.00197 0.00132 -0.00065 2.07036 R8 2.63298 -0.00028 0.00172 -0.00178 -0.00006 2.63292 R9 2.64174 -0.00010 0.00024 -0.00028 -0.00004 2.64170 R10 2.63307 -0.00021 0.00104 -0.00098 0.00006 2.63313 R11 2.04755 0.00007 -0.00033 0.00041 0.00008 2.04763 R12 2.63848 0.00001 0.00048 -0.00008 0.00041 2.63889 R13 2.04235 0.00000 -0.00004 -0.00012 -0.00016 2.04219 R14 2.64221 -0.00043 0.00212 -0.00248 -0.00036 2.64185 R15 2.57850 -0.00022 0.00211 -0.00151 0.00060 2.57909 R16 2.61974 -0.00013 0.00179 -0.00119 0.00060 2.62034 R17 2.04729 -0.00010 0.00073 -0.00064 0.00008 2.04737 R18 2.04974 0.00006 -0.00056 0.00036 -0.00020 2.04953 R19 2.69898 -0.00028 0.00792 -0.00480 0.00312 2.70210 R20 2.06486 0.00006 -0.00152 0.00093 -0.00059 2.06427 R21 2.06482 0.00007 -0.00160 0.00101 -0.00059 2.06423 R22 2.05462 0.00000 -0.00037 0.00009 -0.00028 2.05434 R23 1.82461 -0.00025 0.00191 -0.00160 0.00031 1.82492 R24 2.64527 -0.00016 0.00178 -0.00122 0.00056 2.64583 R25 2.64626 -0.00071 0.00261 -0.00294 -0.00032 2.64593 R26 2.61906 0.00010 -0.00163 0.00117 -0.00046 2.61861 R27 2.04706 0.00016 -0.00116 0.00100 -0.00016 2.04690 R28 2.62760 -0.00001 0.00339 -0.00238 0.00101 2.62861 R29 2.04102 -0.00004 -0.00048 0.00026 -0.00022 2.04080 R30 2.62943 -0.00015 0.00283 -0.00218 0.00065 2.63008 R31 2.76208 -0.00009 -0.00644 0.00029 -0.00615 2.75593 R32 2.61759 0.00034 -0.00146 0.00149 0.00003 2.61761 R33 2.04116 -0.00006 -0.00031 0.00005 -0.00027 2.04089 R34 2.04491 0.00017 -0.00044 0.00081 0.00037 2.04529 R35 2.32483 0.00009 0.00292 -0.00071 0.00221 2.32704 R36 2.32475 0.00008 0.00320 -0.00085 0.00235 2.32710 A1 1.98486 -0.00035 0.00118 -0.00280 -0.00164 1.98322 A2 1.87431 0.00009 -0.00412 0.00215 -0.00199 1.87232 A3 1.89020 0.00005 0.00655 -0.00407 0.00249 1.89268 A4 1.91000 0.00018 -0.00497 0.00551 0.00051 1.91052 A5 1.92388 0.00013 -0.00116 0.00073 -0.00044 1.92344 A6 1.87702 -0.00010 0.00271 -0.00153 0.00120 1.87821 A7 1.94971 0.00036 -0.00469 0.00410 -0.00059 1.94912 A8 1.86635 -0.00029 0.00931 -0.00871 0.00060 1.86695 A9 1.88836 -0.00007 0.00138 -0.00114 0.00023 1.88859 A10 1.96087 -0.00005 -0.00008 -0.00006 -0.00013 1.96074 A11 1.89074 -0.00010 -0.00200 0.00215 0.00015 1.89089 A12 1.90631 0.00014 -0.00384 0.00361 -0.00024 1.90606 A13 2.12050 -0.00012 0.00203 -0.00145 0.00058 2.12109 A14 2.10167 0.00016 -0.00246 0.00193 -0.00053 2.10113 A15 2.06085 -0.00003 0.00041 -0.00044 -0.00003 2.06082 A16 2.12126 -0.00009 0.00128 -0.00122 0.00006 2.12132 A17 2.08884 -0.00002 0.00230 -0.00129 0.00101 2.08985 A18 2.07305 0.00011 -0.00355 0.00250 -0.00106 2.07199 A19 2.08726 0.00011 -0.00146 0.00146 -0.00001 2.08725 A20 2.08282 -0.00011 0.00100 -0.00128 -0.00028 2.08254 A21 2.11311 -0.00001 0.00047 -0.00018 0.00029 2.11340 A22 2.08546 -0.00003 0.00035 -0.00034 0.00001 2.08547 A23 2.17234 0.00026 -0.00306 0.00327 0.00021 2.17255 A24 2.02537 -0.00023 0.00272 -0.00293 -0.00021 2.02516 A25 2.09592 -0.00007 0.00095 -0.00102 -0.00007 2.09585 A26 2.07754 -0.00005 0.00289 -0.00164 0.00125 2.07879 A27 2.10969 0.00012 -0.00383 0.00265 -0.00119 2.10851 A28 2.11559 0.00011 -0.00151 0.00155 0.00004 2.11563 A29 2.08867 -0.00005 0.00060 -0.00052 0.00009 2.08875 A30 2.07892 -0.00006 0.00091 -0.00103 -0.00013 2.07880 A31 2.06626 -0.00008 -0.00026 -0.00047 -0.00073 2.06553 A32 1.94060 -0.00007 -0.00133 0.00027 -0.00107 1.93953 A33 1.94078 -0.00009 -0.00127 0.00018 -0.00109 1.93969 A34 1.84775 -0.00020 0.00252 -0.00405 -0.00152 1.84623 A35 1.91280 0.00014 -0.00035 0.00178 0.00143 1.91422 A36 1.91043 0.00010 0.00031 0.00078 0.00109 1.91152 A37 1.91026 0.00011 0.00024 0.00089 0.00114 1.91140 A38 1.88618 0.00020 -0.00270 0.00107 -0.00162 1.88456 A39 2.09869 0.00029 -0.00209 0.00249 0.00040 2.09908 A40 2.11432 -0.00011 0.00066 -0.00086 -0.00022 2.11411 A41 2.07015 -0.00018 0.00148 -0.00167 -0.00019 2.06996 A42 2.11561 0.00009 -0.00109 0.00100 -0.00009 2.11551 A43 2.08861 -0.00007 0.00112 -0.00102 0.00010 2.08871 A44 2.07897 -0.00002 -0.00002 0.00001 -0.00001 2.07896 A45 2.06955 0.00029 -0.00049 0.00096 0.00047 2.07001 A46 2.11412 0.00011 -0.00618 0.00444 -0.00173 2.11239 A47 2.09951 -0.00040 0.00667 -0.00541 0.00126 2.10078 A48 2.12587 -0.00063 0.00178 -0.00241 -0.00063 2.12524 A49 2.07850 0.00029 -0.00030 0.00062 0.00032 2.07882 A50 2.07880 0.00034 -0.00149 0.00180 0.00031 2.07911 A51 2.07121 0.00033 -0.00205 0.00193 -0.00011 2.07110 A52 2.09786 -0.00038 0.00675 -0.00528 0.00147 2.09932 A53 2.11412 0.00005 -0.00471 0.00335 -0.00136 2.11276 A54 2.11397 0.00010 0.00035 0.00022 0.00055 2.11451 A55 2.08763 -0.00012 0.00247 -0.00195 0.00048 2.08810 A56 2.08158 0.00002 -0.00277 0.00178 -0.00103 2.08055 A57 2.06577 -0.00011 0.01004 -0.00936 0.00067 2.06643 A58 2.06613 -0.00015 0.01004 -0.00932 0.00071 2.06684 A59 2.15129 0.00026 -0.02007 0.01868 -0.00140 2.14988 D1 3.03799 0.00005 0.01441 -0.00462 0.00980 3.04779 D2 -1.09316 0.00002 0.01771 -0.00802 0.00967 -1.08348 D3 0.95830 -0.00000 0.01881 -0.00899 0.00983 0.96813 D4 0.92209 -0.00003 0.02291 -0.01132 0.01158 0.93368 D5 3.07413 -0.00006 0.02620 -0.01472 0.01146 3.08559 D6 -1.15759 -0.00008 0.02731 -0.01569 0.01161 -1.14598 D7 -1.10019 0.00001 0.01852 -0.00857 0.00996 -1.09023 D8 1.05185 -0.00002 0.02181 -0.01198 0.00983 1.06168 D9 3.10331 -0.00004 0.02291 -0.01295 0.00998 3.11329 D10 -1.55831 0.00019 0.04617 0.00708 0.05325 -1.50506 D11 1.57590 0.00017 0.05337 -0.00119 0.05217 1.62807 D12 0.53754 0.00021 0.03808 0.01190 0.04999 0.58753 D13 -2.61144 0.00019 0.04528 0.00363 0.04892 -2.56252 D14 2.59844 0.00027 0.03769 0.01381 0.05150 2.64994 D15 -0.55053 0.00026 0.04489 0.00553 0.05042 -0.50011 D16 1.31456 -0.00011 -0.00652 -0.00428 -0.01080 1.30375 D17 -1.80735 -0.00012 -0.00529 -0.00644 -0.01173 -1.81909 D18 -0.78292 0.00004 -0.01515 0.00409 -0.01107 -0.79399 D19 2.37836 0.00003 -0.01392 0.00192 -0.01200 2.36636 D20 -2.89035 -0.00004 -0.00894 -0.00184 -0.01078 -2.90113 D21 0.27093 -0.00004 -0.00771 -0.00401 -0.01171 0.25922 D22 3.13818 -0.00012 -0.00777 0.00323 -0.00455 3.13363 D23 -0.99989 0.00010 -0.00730 0.00234 -0.00496 -1.00485 D24 1.09855 0.00004 -0.01249 0.00745 -0.00502 1.09353 D25 -3.12063 0.00001 -0.00086 0.00011 -0.00075 -3.12138 D26 0.02969 0.00002 -0.00343 0.00202 -0.00143 0.02827 D27 0.00172 0.00002 -0.00210 0.00225 0.00015 0.00187 D28 -3.13113 0.00003 -0.00467 0.00416 -0.00052 -3.13166 D29 3.11638 -0.00001 0.00111 -0.00045 0.00066 3.11704 D30 -0.02792 -0.00000 0.00154 -0.00013 0.00140 -0.02652 D31 -0.00620 -0.00002 0.00229 -0.00253 -0.00025 -0.00644 D32 3.13269 -0.00001 0.00271 -0.00221 0.00050 3.13319 D33 0.00400 -0.00001 0.00067 -0.00086 -0.00019 0.00380 D34 -3.13713 -0.00001 -0.00016 0.00002 -0.00013 -3.13727 D35 3.13693 -0.00002 0.00327 -0.00277 0.00049 3.13741 D36 -0.00420 -0.00001 0.00244 -0.00189 0.00054 -0.00366 D37 -0.00532 0.00000 0.00064 -0.00032 0.00032 -0.00500 D38 3.14126 0.00001 -0.00086 0.00115 0.00029 3.14155 D39 3.13580 -0.00000 0.00148 -0.00122 0.00026 3.13606 D40 -0.00081 -0.00000 -0.00001 0.00025 0.00023 -0.00057 D41 0.00095 -0.00000 -0.00045 0.00004 -0.00041 0.00055 D42 -3.13216 -0.00000 -0.00134 0.00081 -0.00053 -3.13269 D43 3.13797 -0.00001 0.00090 -0.00129 -0.00039 3.13759 D44 0.00486 -0.00001 0.00001 -0.00052 -0.00051 0.00435 D45 -0.00512 -0.00000 0.00031 -0.00062 -0.00031 -0.00544 D46 3.14130 -0.00000 -0.00113 0.00079 -0.00034 3.14096 D47 0.00491 0.00001 -0.00104 0.00141 0.00038 0.00529 D48 -3.13399 0.00000 -0.00146 0.00110 -0.00036 -3.13435 D49 3.13787 0.00001 -0.00009 0.00061 0.00052 3.13838 D50 -0.00104 0.00000 -0.00051 0.00029 -0.00022 -0.00126 D51 -1.06587 -0.00004 0.00144 -0.00196 -0.00053 -1.06640 D52 1.07078 0.00003 -0.00086 0.00063 -0.00022 1.07056 D53 -3.13918 -0.00001 0.00027 -0.00063 -0.00036 -3.13954 D54 3.12781 -0.00003 0.00280 -0.00408 -0.00127 3.12654 D55 -0.01709 -0.00006 0.00649 -0.00783 -0.00133 -0.01843 D56 -0.00658 -0.00001 -0.00422 0.00399 -0.00022 -0.00681 D57 3.13170 -0.00004 -0.00053 0.00024 -0.00029 3.13141 D58 -3.12985 0.00003 -0.00304 0.00465 0.00160 -3.12825 D59 0.01708 -0.00006 0.00768 -0.00457 0.00313 0.02021 D60 0.00448 0.00002 0.00403 -0.00348 0.00055 0.00503 D61 -3.13178 -0.00007 0.01475 -0.01269 0.00208 -3.12970 D62 0.00338 0.00000 0.00162 -0.00191 -0.00029 0.00309 D63 3.14017 -0.00002 0.00232 -0.00271 -0.00040 3.13977 D64 -3.13493 0.00003 -0.00206 0.00183 -0.00022 -3.13515 D65 0.00187 0.00001 -0.00135 0.00102 -0.00034 0.00153 D66 0.00208 -0.00000 0.00127 -0.00077 0.00050 0.00258 D67 3.13922 0.00001 -0.00015 0.00084 0.00069 3.13991 D68 -3.13476 0.00002 0.00062 0.00000 0.00062 -3.13414 D69 0.00239 0.00002 -0.00080 0.00162 0.00081 0.00320 D70 -0.00411 0.00001 -0.00145 0.00126 -0.00019 -0.00430 D71 3.13470 0.00004 -0.00475 0.00489 0.00014 3.13484 D72 -3.14125 0.00000 -0.00003 -0.00035 -0.00038 3.14155 D73 -0.00244 0.00003 -0.00333 0.00328 -0.00006 -0.00250 D74 0.00379 0.00004 -0.00058 0.00218 0.00160 0.00539 D75 -3.13757 -0.00008 -0.00065 -0.00579 -0.00645 3.13917 D76 3.14106 0.00005 -0.00196 0.00374 0.00178 -3.14034 D77 -0.00031 -0.00007 -0.00203 -0.00423 -0.00626 -0.00657 D78 0.00074 -0.00002 -0.00126 0.00092 -0.00034 0.00039 D79 3.13701 0.00007 -0.01199 0.01009 -0.00187 3.13515 D80 -3.13805 -0.00005 0.00208 -0.00274 -0.00068 -3.13872 D81 -0.00177 0.00004 -0.00865 0.00644 -0.00220 -0.00397 Item Value Threshold Converged? Maximum Force 0.000706 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.133107 0.001800 NO RMS Displacement 0.032862 0.001200 NO Predicted change in Energy=-4.510953D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002664 -0.023045 0.006458 2 6 0 0.005808 -0.108317 1.545092 3 6 0 1.413422 -0.064027 2.105355 4 6 0 2.143888 1.121672 2.147431 5 6 0 3.446606 1.158155 2.640516 6 6 0 4.042784 -0.017661 3.101034 7 6 0 3.321117 -1.214494 3.066242 8 6 0 2.023806 -1.229911 2.576885 9 1 0 1.476098 -2.165925 2.563479 10 1 0 3.786722 -2.121493 3.432812 11 8 0 5.309500 -0.096381 3.602932 12 6 0 6.092361 1.098769 3.660679 13 1 0 6.247966 1.516094 2.663236 14 1 0 5.622390 1.846814 4.303154 15 1 0 7.049229 0.805209 4.084980 16 1 0 3.978843 2.098475 2.660249 17 1 0 1.693707 2.043046 1.797416 18 8 0 -0.806870 0.971916 2.025999 19 1 0 -0.820871 0.927835 2.990598 20 1 0 -0.451256 -1.060524 1.836123 21 6 0 -1.364229 -0.192005 -0.605070 22 6 0 -1.858697 -1.471550 -0.885399 23 6 0 -3.119782 -1.650341 -1.431183 24 6 0 -3.893423 -0.526611 -1.702465 25 6 0 -3.432066 0.760622 -1.443169 26 6 0 -2.169269 0.916146 -0.895553 27 1 0 -1.799346 1.913506 -0.695949 28 1 0 -4.050615 1.616641 -1.669027 29 7 0 -5.221513 -0.701947 -2.278909 30 8 0 -5.616816 -1.846724 -2.501623 31 8 0 -5.896589 0.301351 -2.511574 32 1 0 -3.497647 -2.638556 -1.647815 33 1 0 -1.246796 -2.340562 -0.676446 34 1 0 0.665687 -0.807047 -0.362905 35 1 0 0.431360 0.938110 -0.287355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540999 0.000000 3 C 2.529286 1.515663 0.000000 4 C 3.237126 2.539108 1.393281 0.000000 5 C 4.493800 3.826617 2.431864 1.393392 0.000000 6 C 5.089106 4.327395 2.811951 2.411067 1.396442 7 C 4.668400 3.811666 2.426145 2.772680 2.413805 8 C 3.485489 2.528811 1.397925 2.393490 2.780516 9 H 3.647095 2.726282 2.152158 3.380434 3.865016 10 H 5.519283 4.680991 3.409965 3.856064 3.391091 11 O 6.411125 5.688936 4.174111 3.690967 2.443456 12 C 7.190007 6.555828 5.065924 4.228579 2.836243 13 H 6.959254 6.546258 5.116720 4.155127 2.824226 14 H 7.317056 6.555565 5.118305 4.156074 2.823588 15 H 8.183791 7.542900 6.036291 5.283618 3.897427 16 H 5.230053 4.679584 3.400839 2.141071 1.080679 17 H 3.214949 2.746094 2.147822 1.083560 2.136938 18 O 2.392455 1.434789 2.451361 2.957050 4.301672 19 H 3.238437 1.961248 2.599906 3.088413 4.288002 20 H 2.151763 1.095585 2.131319 3.404947 4.556635 21 C 1.506953 2.550922 3.883056 4.648536 5.958263 22 C 2.521555 3.352920 4.651075 5.651862 6.891566 23 C 3.803231 4.583161 5.964347 6.942388 8.220939 24 C 4.284097 5.091719 6.547983 7.347629 8.693443 25 C 3.809583 4.637212 6.062246 6.641839 8.009410 26 C 2.532389 3.425964 4.775129 5.282548 6.640814 27 H 2.736941 3.516904 4.698917 4.925536 6.262793 28 H 4.682402 5.455328 6.850278 7.292613 8.659717 29 N 5.742459 6.503866 7.978163 8.784486 10.138887 30 O 6.418320 7.142259 8.592235 9.521219 10.845115 31 O 6.422374 7.173748 8.653658 9.328907 10.703898 32 H 4.672225 5.373171 6.695751 7.769821 9.001525 33 H 2.719998 3.389273 4.471889 5.608751 6.728394 34 H 1.091186 2.136379 2.683932 3.493826 4.540492 35 H 1.092669 2.152665 2.773768 2.982387 4.208630 6 7 8 9 10 6 C 0.000000 7 C 1.398007 0.000000 8 C 2.412583 1.386623 0.000000 9 H 3.389968 2.135904 1.084567 0.000000 10 H 2.145169 1.083424 2.152999 2.469149 0.000000 11 O 1.364796 2.343476 3.624010 4.478666 2.539463 12 C 2.400080 3.658460 4.811496 5.759510 3.967112 13 H 2.721562 4.023055 5.039001 6.028096 4.458925 14 H 2.723329 4.024602 5.039450 6.026632 4.458098 15 H 3.268636 4.360717 5.627695 6.496337 4.431124 16 H 2.162502 3.401940 3.860994 4.945524 4.294402 17 H 3.385867 3.856157 3.380648 4.283648 4.939495 18 O 5.064988 4.785684 3.628256 3.917508 5.713964 19 H 4.955935 4.663835 3.594330 3.876835 5.542911 20 H 4.783718 3.970856 2.589083 2.337873 4.651401 21 C 6.557544 6.039576 4.762443 4.690790 6.823467 22 C 7.268626 6.520124 5.207651 4.847450 7.137235 23 C 8.631859 7.867781 6.534360 6.111077 8.460510 24 C 9.290641 8.675444 7.336284 7.051055 9.375465 25 C 8.782305 8.357114 7.063256 6.979110 9.175657 26 C 7.445422 7.097871 5.851945 5.895147 7.964661 27 H 7.230281 7.082204 5.933717 6.163940 8.033184 28 H 9.535593 9.207634 7.939094 7.922529 10.071060 29 N 10.734954 10.090088 8.737970 8.393446 10.760445 30 O 11.315613 10.549288 9.195151 8.721615 11.122929 31 O 11.419031 10.880069 9.537810 9.284402 11.617762 32 H 9.288635 8.411053 7.093575 6.534256 8.896187 33 H 6.902527 6.011786 4.744950 4.235772 6.501561 34 H 4.901712 4.356187 3.265833 3.326715 5.086855 35 H 5.043517 4.922501 3.929386 4.342092 5.870202 11 12 13 14 15 11 O 0.000000 12 C 1.429891 0.000000 13 H 2.088976 1.092367 0.000000 14 H 2.089071 1.092346 1.786072 0.000000 15 H 2.017893 1.087109 1.780094 1.780003 0.000000 16 H 2.734354 2.543075 2.342669 2.337460 3.623488 17 H 4.572854 4.869451 4.665683 4.663880 5.953722 18 O 6.406088 7.091379 7.104429 6.876502 8.123145 19 H 6.245432 6.947733 7.100821 6.639498 7.946772 20 H 6.102254 7.128146 7.225141 7.171335 8.049571 21 C 7.890189 8.686969 8.458424 8.778399 9.683867 22 C 8.568504 9.512764 9.340065 9.690165 10.451768 23 C 9.940317 10.878797 10.702583 11.024441 11.826520 24 C 10.631374 11.450809 11.228524 11.500057 12.450297 25 C 10.129786 10.811027 10.542121 10.778832 11.849893 26 C 8.785987 9.436478 9.158316 9.412898 10.478488 27 H 8.547264 9.051134 8.729335 8.948611 10.118443 28 H 10.878407 11.469695 11.173154 11.370442 12.528908 29 N 12.077459 12.904457 12.684378 12.938701 13.904737 30 O 12.637788 13.555615 13.370018 13.647966 14.520496 31 O 12.771914 13.508052 13.256865 13.472782 14.538315 32 H 10.564035 11.580843 11.437799 11.777421 12.488436 33 H 8.144596 9.192544 9.066352 9.461303 10.069314 34 H 6.148000 7.019269 6.761387 7.306435 7.945606 35 H 6.324615 6.903601 6.547745 6.988942 7.932917 16 17 18 19 20 16 H 0.000000 17 H 2.443235 0.000000 18 O 4.957263 2.729919 0.000000 19 H 4.951442 2.998413 0.965707 0.000000 20 H 5.503112 3.772866 2.072034 2.328733 0.000000 21 C 6.667610 4.485350 2.930509 3.805010 2.747229 22 C 7.706723 5.671813 3.943743 4.675199 3.091362 23 C 9.010212 6.872746 4.917103 5.611072 4.259601 24 C 9.375335 7.075898 5.066935 5.794896 4.965398 25 C 8.576098 6.198351 4.355620 5.148260 4.791196 26 C 7.200063 4.841959 3.224082 4.113451 3.784290 27 H 6.684740 4.293608 3.046408 3.939491 4.132021 28 H 9.134932 6.722744 4.958908 5.711199 5.692862 29 N 10.811299 8.483613 6.389297 7.056170 6.310105 30 O 11.588192 9.330370 7.181899 7.801523 6.790962 31 O 11.291659 8.900196 6.851603 7.511943 7.099917 32 H 9.843616 7.793405 5.811428 6.434217 4.889632 33 H 7.625345 5.829458 4.297587 4.930623 2.929912 34 H 5.344017 3.721134 3.322648 4.057788 2.479423 35 H 4.755991 2.675944 2.624113 3.509012 3.046755 21 22 23 24 25 21 C 0.000000 22 C 1.400114 0.000000 23 C 2.427174 1.385706 0.000000 24 C 2.777240 2.387596 1.391000 0.000000 25 C 2.426079 2.787327 2.431132 1.391780 0.000000 26 C 1.400167 2.407831 2.788768 2.388590 1.385182 27 H 2.151921 3.390874 3.871063 3.369333 2.133836 28 H 3.408794 3.867235 3.405318 2.149269 1.079992 29 N 4.235613 3.720577 2.456698 1.458374 2.457578 30 O 4.941610 4.108089 2.723892 2.313317 3.562543 31 O 4.941705 4.700233 3.561881 2.313623 2.725122 32 H 3.409458 2.151589 1.079945 2.149404 3.405964 33 H 2.152947 1.083174 2.134036 3.368644 3.870479 34 H 2.134825 2.662157 4.022703 4.760099 4.518422 35 H 2.145284 3.377644 4.540818 4.780344 4.036517 26 27 28 29 30 26 C 0.000000 27 H 1.082318 0.000000 28 H 2.151376 2.470470 0.000000 29 N 3.721303 4.588855 2.668110 0.000000 30 O 4.700904 5.654456 3.891157 1.231414 0.000000 31 O 4.108821 4.762661 2.418159 1.231449 2.166241 32 H 3.868642 4.950914 4.291029 2.668417 2.418029 33 H 3.391918 4.289847 4.950361 4.588172 4.761536 34 H 3.360071 3.686287 5.461110 6.192031 6.717506 35 H 2.670891 2.468683 4.738937 6.213779 7.017031 31 32 33 34 35 31 O 0.000000 32 H 3.891536 0.000000 33 H 5.654022 2.469552 0.000000 34 H 6.993482 4.726390 2.471350 0.000000 35 H 6.737622 5.484568 3.703686 1.762438 0.000000 Stoichiometry C15H15NO4 Framework group C1[X(C15H15NO4)] Deg. of freedom 99 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 0.113477 -0.076079 -0.675761 2 6 0 -0.659254 0.027811 0.653438 3 6 0 -2.154826 0.120831 0.425745 4 6 0 -2.905305 -0.991556 0.050765 5 6 0 -4.276193 -0.901290 -0.181737 6 6 0 -4.919662 0.330177 -0.042148 7 6 0 -4.179461 1.454552 0.335086 8 6 0 -2.816912 1.343858 0.567315 9 1 0 -2.259324 2.224917 0.865839 10 1 0 -4.686464 2.405146 0.449658 11 8 0 -6.254180 0.531917 -0.244713 12 6 0 -7.058380 -0.584838 -0.632925 13 1 0 -6.723951 -0.998058 -1.587217 14 1 0 -7.043758 -1.365315 0.131183 15 1 0 -8.069153 -0.198824 -0.738457 16 1 0 -4.824062 -1.787991 -0.467160 17 1 0 -2.421147 -1.954833 -0.057818 18 8 0 -0.297294 -1.117090 1.438808 19 1 0 -0.768825 -1.062775 2.279818 20 1 0 -0.331919 0.937084 1.169559 21 6 0 1.610705 -0.041827 -0.508300 22 6 0 2.286981 1.182948 -0.454458 23 6 0 3.660983 1.237581 -0.283244 24 6 0 4.365710 0.043845 -0.168195 25 6 0 3.727833 -1.191904 -0.223776 26 6 0 2.353435 -1.223192 -0.393427 27 1 0 1.849160 -2.179525 -0.443895 28 1 0 4.299459 -2.104190 -0.137981 29 7 0 5.812442 0.088463 0.010211 30 8 0 6.362865 1.188939 0.058887 31 8 0 6.423380 -0.975773 0.113275 32 1 0 4.179894 2.183867 -0.243799 33 1 0 1.730721 2.107348 -0.551017 34 1 0 -0.201810 0.761387 -1.300206 35 1 0 -0.188862 -0.996920 -1.180308 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5254431 0.1002797 0.0970351 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 670 symmetry adapted cartesian basis functions of A symmetry. There are 630 symmetry adapted basis functions of A symmetry. 630 basis functions, 960 primitive gaussians, 670 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1407.3778326923 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 35. 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= 630 RedAO= T EigKep= 1.01D-06 NBF= 630 NBsUse= 629 1.00D-06 EigRej= 9.39D-07 NBFU= 629 Initial guess from the checkpoint file: "/scratch/webmo-1704971/238651/Gau-121546.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999915 0.013037 -0.000028 -0.000223 Ang= 1.49 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= 22489932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 948. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2669 600. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 40. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1321 1042. Error on total polarization charges = 0.01883 SCF Done: E(RB3LYP) = -936.472211582 A.U. after 12 cycles NFock= 12 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 -0.000438297 0.000233790 0.000064134 2 6 0.000462237 0.000419365 -0.000186140 3 6 -0.000157242 -0.000267548 0.000265040 4 6 0.000275976 0.000031369 0.000003368 5 6 -0.000359240 -0.000444115 -0.000062320 6 6 0.000337181 0.000011051 0.000161791 7 6 -0.000228948 -0.000100663 -0.000075829 8 6 0.000444685 0.000504970 0.000123634 9 1 -0.000079445 -0.000099670 0.000026696 10 1 0.000118086 0.000224138 -0.000004585 11 8 0.000126444 0.000695228 -0.000106373 12 6 -0.000582439 -0.000954703 -0.000032635 13 1 0.000052568 0.000049562 -0.000183474 14 1 -0.000088309 0.000120270 0.000139910 15 1 0.000051208 -0.000040266 0.000026623 16 1 0.000004961 0.000059583 -0.000019868 17 1 -0.000192156 -0.000026313 0.000014672 18 8 0.000263825 -0.000307373 0.000226042 19 1 -0.000097539 0.000269383 -0.000379382 20 1 -0.000104283 -0.000232275 -0.000004940 21 6 -0.000535211 0.000192029 0.000046571 22 6 -0.000298631 0.000552183 0.000311401 23 6 0.000768512 0.000314885 0.000380932 24 6 0.000115690 0.000283062 -0.000240941 25 6 0.000521374 -0.000545596 0.000120368 26 6 0.000791434 -0.000596713 -0.000304228 27 1 0.000081580 0.000070311 0.000282052 28 1 -0.000287150 -0.000231372 -0.000108675 29 7 -0.002815391 -0.000347367 0.000005890 30 8 0.000683801 0.000955067 -0.000105308 31 8 0.000961249 -0.000803016 -0.000059964 32 1 -0.000374213 0.000161853 -0.000168483 33 1 0.000174445 -0.000182922 -0.000042229 34 1 0.000433249 0.000104815 -0.000386024 35 1 -0.000030011 -0.000073005 0.000272275 ------------------------------------------------------------------- Cartesian Forces: Max 0.002815391 RMS 0.000434270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001168958 RMS 0.000262446 Search for a local minimum. Step number 4 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.59D-05 DEPred=-4.51D-05 R= 7.96D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 8.2332D-01 3.9925D-01 Trust test= 7.96D-01 RLast= 1.33D-01 DXMaxT set to 4.90D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00094 0.00253 0.00572 0.00751 0.01275 Eigenvalues --- 0.01414 0.01506 0.01530 0.01804 0.01842 Eigenvalues --- 0.02137 0.02142 0.02147 0.02166 0.02171 Eigenvalues --- 0.02185 0.02186 0.02191 0.02197 0.02204 Eigenvalues --- 0.02223 0.02231 0.02237 0.02252 0.02254 Eigenvalues --- 0.02280 0.04035 0.04994 0.05447 0.05470 Eigenvalues --- 0.07776 0.09429 0.10104 0.10682 0.12968 Eigenvalues --- 0.15923 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16101 0.16607 0.17517 0.20629 0.21901 Eigenvalues --- 0.22004 0.22076 0.22966 0.23116 0.23999 Eigenvalues --- 0.24367 0.24974 0.24999 0.25000 0.25000 Eigenvalues --- 0.25015 0.25262 0.28215 0.30867 0.31459 Eigenvalues --- 0.31730 0.33960 0.34341 0.34354 0.34457 Eigenvalues --- 0.34656 0.35077 0.35372 0.35514 0.35556 Eigenvalues --- 0.35667 0.35750 0.35876 0.35940 0.35951 Eigenvalues --- 0.39853 0.41127 0.42257 0.42388 0.42551 Eigenvalues --- 0.42853 0.43883 0.46205 0.46355 0.46479 Eigenvalues --- 0.46824 0.47499 0.47723 0.47901 0.48374 Eigenvalues --- 0.52631 0.54764 0.92591 0.95935 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.39919042D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.10851 0.02885 0.29154 -0.42890 Iteration 1 RMS(Cart)= 0.02061171 RMS(Int)= 0.00013275 Iteration 2 RMS(Cart)= 0.00021089 RMS(Int)= 0.00000575 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91207 -0.00007 0.00076 -0.00148 -0.00071 2.91135 R2 2.84773 0.00017 -0.00093 0.00098 0.00004 2.84777 R3 2.06204 0.00032 -0.00047 0.00107 0.00060 2.06264 R4 2.06485 -0.00015 -0.00011 -0.00045 -0.00056 2.06429 R5 2.86419 -0.00016 0.00032 -0.00042 -0.00010 2.86409 R6 2.71136 -0.00018 0.00207 -0.00155 0.00052 2.71188 R7 2.07036 0.00024 -0.00117 0.00121 0.00004 2.07039 R8 2.63292 -0.00027 0.00083 -0.00126 -0.00044 2.63248 R9 2.64170 -0.00013 0.00012 -0.00030 -0.00018 2.64152 R10 2.63313 -0.00029 0.00055 -0.00085 -0.00030 2.63282 R11 2.04763 0.00005 -0.00014 0.00031 0.00016 2.04779 R12 2.63889 -0.00011 0.00037 -0.00024 0.00013 2.63902 R13 2.04219 0.00005 -0.00008 0.00004 -0.00004 2.04215 R14 2.64185 -0.00035 0.00094 -0.00170 -0.00076 2.64109 R15 2.57909 -0.00046 0.00123 -0.00136 -0.00013 2.57896 R16 2.62034 -0.00031 0.00106 -0.00108 -0.00001 2.62033 R17 2.04737 -0.00014 0.00040 -0.00057 -0.00017 2.04720 R18 2.04953 0.00013 -0.00035 0.00041 0.00006 2.04960 R19 2.70210 -0.00100 0.00481 -0.00432 0.00049 2.70259 R20 2.06427 0.00019 -0.00093 0.00089 -0.00004 2.06423 R21 2.06423 0.00020 -0.00097 0.00095 -0.00002 2.06421 R22 2.05434 0.00007 -0.00027 0.00020 -0.00007 2.05426 R23 1.82492 -0.00039 0.00103 -0.00127 -0.00024 1.82468 R24 2.64583 -0.00027 0.00106 -0.00113 -0.00006 2.64577 R25 2.64593 -0.00081 0.00126 -0.00250 -0.00123 2.64470 R26 2.61861 0.00009 -0.00093 0.00089 -0.00004 2.61857 R27 2.04690 0.00024 -0.00064 0.00093 0.00028 2.04719 R28 2.62861 -0.00011 0.00189 -0.00153 0.00036 2.62896 R29 2.04080 0.00002 -0.00028 0.00015 -0.00013 2.04067 R30 2.63008 -0.00035 0.00155 -0.00158 -0.00003 2.63005 R31 2.75593 0.00115 -0.00519 0.00309 -0.00210 2.75383 R32 2.61761 0.00039 -0.00074 0.00124 0.00050 2.61812 R33 2.04089 0.00000 -0.00022 0.00003 -0.00019 2.04070 R34 2.04529 0.00015 -0.00012 0.00059 0.00047 2.04575 R35 2.32704 -0.00109 0.00213 -0.00139 0.00074 2.32778 R36 2.32710 -0.00117 0.00231 -0.00153 0.00078 2.32788 A1 1.98322 -0.00035 0.00012 -0.00180 -0.00169 1.98152 A2 1.87232 0.00027 -0.00269 0.00270 0.00000 1.87233 A3 1.89268 -0.00008 0.00393 -0.00353 0.00040 1.89308 A4 1.91052 0.00011 -0.00226 0.00371 0.00143 1.91194 A5 1.92344 0.00022 -0.00072 0.00080 0.00006 1.92350 A6 1.87821 -0.00016 0.00176 -0.00192 -0.00015 1.87807 A7 1.94912 0.00060 -0.00255 0.00367 0.00112 1.95023 A8 1.86695 -0.00052 0.00461 -0.00583 -0.00123 1.86572 A9 1.88859 -0.00007 0.00075 -0.00084 -0.00010 1.88849 A10 1.96074 -0.00003 -0.00003 -0.00028 -0.00030 1.96044 A11 1.89089 -0.00019 -0.00082 0.00085 0.00003 1.89091 A12 1.90606 0.00021 -0.00191 0.00240 0.00048 1.90655 A13 2.12109 -0.00026 0.00120 -0.00139 -0.00019 2.12089 A14 2.10113 0.00029 -0.00139 0.00170 0.00031 2.10145 A15 2.06082 -0.00004 0.00019 -0.00030 -0.00011 2.06071 A16 2.12132 -0.00009 0.00065 -0.00091 -0.00026 2.12105 A17 2.08985 -0.00013 0.00143 -0.00128 0.00015 2.09000 A18 2.07199 0.00022 -0.00207 0.00218 0.00011 2.07210 A19 2.08725 0.00012 -0.00073 0.00109 0.00036 2.08761 A20 2.08254 -0.00009 0.00042 -0.00091 -0.00049 2.08205 A21 2.11340 -0.00003 0.00031 -0.00018 0.00013 2.11352 A22 2.08547 -0.00005 0.00018 -0.00029 -0.00011 2.08536 A23 2.17255 0.00023 -0.00143 0.00223 0.00079 2.17334 A24 2.02516 -0.00018 0.00126 -0.00194 -0.00068 2.02447 A25 2.09585 -0.00005 0.00045 -0.00069 -0.00025 2.09561 A26 2.07879 -0.00019 0.00182 -0.00171 0.00011 2.07890 A27 2.10851 0.00024 -0.00226 0.00240 0.00014 2.10865 A28 2.11563 0.00011 -0.00073 0.00109 0.00036 2.11600 A29 2.08875 -0.00006 0.00033 -0.00045 -0.00012 2.08864 A30 2.07880 -0.00005 0.00040 -0.00064 -0.00024 2.07855 A31 2.06553 0.00000 -0.00035 -0.00012 -0.00047 2.06506 A32 1.93953 0.00001 -0.00094 0.00032 -0.00062 1.93891 A33 1.93969 -0.00001 -0.00090 0.00021 -0.00070 1.93899 A34 1.84623 -0.00005 0.00073 -0.00210 -0.00137 1.84486 A35 1.91422 0.00004 0.00024 0.00094 0.00118 1.91540 A36 1.91152 -0.00000 0.00048 0.00022 0.00070 1.91221 A37 1.91140 0.00001 0.00045 0.00032 0.00077 1.91217 A38 1.88456 0.00048 -0.00201 0.00247 0.00046 1.88502 A39 2.09908 0.00029 -0.00096 0.00196 0.00100 2.10008 A40 2.11411 -0.00011 0.00026 -0.00061 -0.00035 2.11376 A41 2.06996 -0.00017 0.00071 -0.00137 -0.00065 2.06931 A42 2.11551 0.00009 -0.00057 0.00074 0.00018 2.11569 A43 2.08871 -0.00005 0.00058 -0.00072 -0.00014 2.08856 A44 2.07896 -0.00004 -0.00001 -0.00003 -0.00004 2.07893 A45 2.07001 0.00033 -0.00023 0.00132 0.00108 2.07109 A46 2.11239 0.00029 -0.00354 0.00370 0.00016 2.11255 A47 2.10078 -0.00061 0.00378 -0.00503 -0.00124 2.09953 A48 2.12524 -0.00069 0.00092 -0.00289 -0.00197 2.12327 A49 2.07882 0.00032 -0.00018 0.00110 0.00091 2.07973 A50 2.07911 0.00037 -0.00074 0.00180 0.00106 2.08017 A51 2.07110 0.00041 -0.00117 0.00214 0.00098 2.07209 A52 2.09932 -0.00060 0.00387 -0.00490 -0.00104 2.09828 A53 2.11276 0.00019 -0.00270 0.00277 0.00006 2.11282 A54 2.11451 0.00004 0.00032 0.00007 0.00038 2.11489 A55 2.08810 -0.00016 0.00137 -0.00162 -0.00028 2.08783 A56 2.08055 0.00012 -0.00167 0.00160 -0.00010 2.08046 A57 2.06643 -0.00014 0.00477 -0.00490 -0.00015 2.06628 A58 2.06684 -0.00019 0.00481 -0.00505 -0.00026 2.06658 A59 2.14988 0.00033 -0.00957 0.01003 0.00043 2.15032 D1 3.04779 0.00003 0.01093 -0.01242 -0.00149 3.04630 D2 -1.08348 0.00001 0.01243 -0.01441 -0.00199 -1.08547 D3 0.96813 -0.00005 0.01299 -0.01513 -0.00213 0.96600 D4 0.93368 -0.00007 0.01564 -0.01786 -0.00223 0.93145 D5 3.08559 -0.00009 0.01713 -0.01984 -0.00273 3.08286 D6 -1.14598 -0.00016 0.01770 -0.02056 -0.00287 -1.14885 D7 -1.09023 0.00001 0.01296 -0.01523 -0.00226 -1.09249 D8 1.06168 -0.00001 0.01445 -0.01722 -0.00277 1.05891 D9 3.11329 -0.00007 0.01502 -0.01793 -0.00290 3.11039 D10 -1.50506 0.00001 0.03613 0.00472 0.04084 -1.46422 D11 1.62807 0.00001 0.03907 0.00078 0.03985 1.66792 D12 0.58753 0.00020 0.03113 0.00961 0.04074 0.62827 D13 -2.56252 0.00020 0.03407 0.00567 0.03975 -2.52277 D14 2.64994 0.00020 0.03148 0.00999 0.04147 2.69141 D15 -0.50011 0.00021 0.03442 0.00606 0.04047 -0.45963 D16 1.30375 -0.00016 -0.00598 -0.00270 -0.00869 1.29507 D17 -1.81909 -0.00016 -0.00570 -0.00371 -0.00942 -1.82850 D18 -0.79399 0.00011 -0.01009 0.00240 -0.00769 -0.80167 D19 2.36636 0.00011 -0.00981 0.00140 -0.00842 2.35794 D20 -2.90113 -0.00000 -0.00713 -0.00100 -0.00812 -2.90925 D21 0.25922 -0.00001 -0.00685 -0.00200 -0.00885 0.25037 D22 3.13363 -0.00017 -0.00515 0.00353 -0.00163 3.13200 D23 -1.00485 0.00020 -0.00521 0.00394 -0.00126 -1.00611 D24 1.09353 0.00008 -0.00756 0.00647 -0.00109 1.09243 D25 -3.12138 0.00001 -0.00075 0.00080 0.00005 -3.12134 D26 0.02827 0.00004 -0.00219 0.00231 0.00012 0.02839 D27 0.00187 0.00002 -0.00104 0.00180 0.00076 0.00264 D28 -3.13166 0.00004 -0.00248 0.00332 0.00084 -3.13082 D29 3.11704 -0.00002 0.00082 -0.00093 -0.00011 3.11693 D30 -0.02652 -0.00002 0.00123 -0.00079 0.00043 -0.02609 D31 -0.00644 -0.00002 0.00108 -0.00189 -0.00081 -0.00725 D32 3.13319 -0.00002 0.00148 -0.00175 -0.00027 3.13292 D33 0.00380 -0.00001 0.00033 -0.00079 -0.00046 0.00334 D34 -3.13727 -0.00000 -0.00007 -0.00015 -0.00023 -3.13749 D35 3.13741 -0.00003 0.00178 -0.00230 -0.00053 3.13688 D36 -0.00366 -0.00003 0.00138 -0.00167 -0.00030 -0.00395 D37 -0.00500 -0.00000 0.00037 -0.00020 0.00017 -0.00483 D38 3.14155 -0.00000 -0.00032 0.00060 0.00028 -3.14135 D39 3.13606 -0.00001 0.00078 -0.00084 -0.00007 3.13599 D40 -0.00057 -0.00001 0.00009 -0.00005 0.00004 -0.00053 D41 0.00055 0.00000 -0.00033 0.00011 -0.00022 0.00033 D42 -3.13269 0.00000 -0.00079 0.00057 -0.00022 -3.13291 D43 3.13759 0.00000 0.00029 -0.00061 -0.00031 3.13727 D44 0.00435 0.00000 -0.00016 -0.00015 -0.00031 0.00404 D45 -0.00544 0.00000 0.00004 -0.00025 -0.00021 -0.00565 D46 3.14096 0.00000 -0.00063 0.00052 -0.00011 3.14085 D47 0.00529 0.00001 -0.00041 0.00095 0.00055 0.00584 D48 -3.13435 0.00001 -0.00081 0.00082 0.00001 -3.13434 D49 3.13838 0.00001 0.00008 0.00047 0.00055 3.13893 D50 -0.00126 0.00001 -0.00032 0.00034 0.00001 -0.00125 D51 -1.06640 -0.00003 0.00058 -0.00139 -0.00082 -1.06721 D52 1.07056 0.00002 -0.00042 0.00019 -0.00023 1.07032 D53 -3.13954 -0.00000 0.00007 -0.00057 -0.00050 -3.14004 D54 3.12654 -0.00001 0.00095 -0.00218 -0.00122 3.12532 D55 -0.01843 -0.00005 0.00278 -0.00514 -0.00236 -0.02079 D56 -0.00681 -0.00001 -0.00191 0.00165 -0.00025 -0.00706 D57 3.13141 -0.00005 -0.00009 -0.00131 -0.00139 3.13002 D58 -3.12825 0.00001 -0.00098 0.00259 0.00160 -3.12665 D59 0.02021 -0.00011 0.00495 -0.00571 -0.00075 0.01946 D60 0.00503 0.00002 0.00190 -0.00127 0.00063 0.00565 D61 -3.12970 -0.00011 0.00783 -0.00956 -0.00172 -3.13142 D62 0.00309 -0.00001 0.00060 -0.00078 -0.00018 0.00290 D63 3.13977 -0.00002 0.00099 -0.00167 -0.00069 3.13908 D64 -3.13515 0.00004 -0.00122 0.00216 0.00095 -3.13420 D65 0.00153 0.00003 -0.00083 0.00127 0.00044 0.00197 D66 0.00258 0.00001 0.00078 -0.00051 0.00027 0.00284 D67 3.13991 0.00002 0.00015 0.00043 0.00059 3.14050 D68 -3.13414 0.00002 0.00042 0.00035 0.00076 -3.13337 D69 0.00320 0.00002 -0.00021 0.00129 0.00108 0.00428 D70 -0.00430 -0.00001 -0.00079 0.00087 0.00009 -0.00420 D71 3.13484 0.00004 -0.00232 0.00357 0.00124 3.13608 D72 3.14155 -0.00001 -0.00016 -0.00007 -0.00023 3.14133 D73 -0.00250 0.00003 -0.00170 0.00263 0.00092 -0.00157 D74 0.00539 -0.00042 -0.00052 -0.00702 -0.00753 -0.00214 D75 3.13917 0.00040 -0.00130 0.00445 0.00315 -3.14087 D76 -3.14034 -0.00042 -0.00112 -0.00611 -0.00723 3.13561 D77 -0.00657 0.00040 -0.00190 0.00535 0.00345 -0.00311 D78 0.00039 -0.00001 -0.00058 0.00004 -0.00055 -0.00015 D79 3.13515 0.00011 -0.00652 0.00828 0.00179 3.13694 D80 -3.13872 -0.00005 0.00098 -0.00267 -0.00170 -3.14043 D81 -0.00397 0.00007 -0.00496 0.00558 0.00063 -0.00334 Item Value Threshold Converged? Maximum Force 0.001169 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.091813 0.001800 NO RMS Displacement 0.020613 0.001200 NO Predicted change in Energy=-3.630830D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003361 -0.010277 0.003404 2 6 0 0.008993 -0.118432 1.540213 3 6 0 1.416185 -0.071166 2.101155 4 6 0 2.140527 1.117691 2.151522 5 6 0 3.442795 1.157000 2.645126 6 6 0 4.044770 -0.018820 3.098245 7 6 0 3.329238 -1.218600 3.055398 8 6 0 2.032114 -1.236842 2.565659 9 1 0 1.489016 -2.175465 2.545958 10 1 0 3.799126 -2.125682 3.415976 11 8 0 5.311476 -0.095452 3.600303 12 6 0 6.088829 1.103178 3.666137 13 1 0 6.243258 1.526689 2.671146 14 1 0 5.614375 1.844448 4.313135 15 1 0 7.046183 0.810078 4.089557 16 1 0 3.970143 2.099895 2.671139 17 1 0 1.685840 2.039331 1.807823 18 8 0 -0.811814 0.948984 2.036509 19 1 0 -0.826501 0.890842 3.000223 20 1 0 -0.440583 -1.078328 1.817398 21 6 0 -1.363524 -0.183599 -0.606976 22 6 0 -1.867362 -1.465118 -0.860118 23 6 0 -3.129306 -1.646418 -1.403026 24 6 0 -3.895778 -0.523919 -1.699540 25 6 0 -3.424086 0.764724 -1.467357 26 6 0 -2.160181 0.922964 -0.922407 27 1 0 -1.783819 1.921951 -0.742621 28 1 0 -4.036758 1.619962 -1.711013 29 7 0 -5.223951 -0.702068 -2.272114 30 8 0 -5.624220 -1.848790 -2.477445 31 8 0 -5.890349 0.301368 -2.530010 32 1 0 -3.514130 -2.636139 -1.599230 33 1 0 -1.261535 -2.333979 -0.632860 34 1 0 0.674286 -0.781977 -0.378328 35 1 0 0.421557 0.959209 -0.276752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540621 0.000000 3 C 2.529890 1.515612 0.000000 4 C 3.233296 2.538727 1.393050 0.000000 5 C 4.491206 3.826036 2.431345 1.393231 0.000000 6 C 5.090295 4.327225 2.811829 2.411241 1.396511 7 C 4.672919 3.811847 2.426305 2.772776 2.413440 8 C 3.490767 2.528912 1.397831 2.393134 2.779714 9 H 3.655105 2.726421 2.152028 3.380077 3.864247 10 H 5.525254 4.681095 3.410014 3.856069 3.390750 11 O 6.412568 5.688657 4.173886 3.691287 2.443966 12 C 7.189459 6.555630 5.065753 4.228872 2.836699 13 H 6.958120 6.546105 5.116509 4.155682 2.824879 14 H 7.314183 6.554563 5.117346 4.155523 2.823225 15 H 8.183580 7.542104 6.035496 5.283566 3.897582 16 H 5.225418 4.678747 3.400160 2.140612 1.080659 17 H 3.207422 2.745791 2.147779 1.083646 2.136931 18 O 2.391278 1.435065 2.451299 2.959393 4.302950 19 H 3.237532 1.961712 2.600658 3.094351 4.292298 20 H 2.151371 1.095605 2.131310 3.405329 4.556583 21 C 1.506976 2.549210 3.882448 4.645540 5.956011 22 C 2.522268 3.331045 4.636154 5.639508 6.881860 23 C 3.803762 4.565777 5.951655 6.931540 8.212137 24 C 4.285689 5.089957 6.547307 7.345920 8.692310 25 C 3.809351 4.648815 6.071344 6.647239 8.013766 26 C 2.531596 3.443010 4.787549 5.289900 6.646458 27 H 2.735703 3.548052 4.722247 4.942003 6.275307 28 H 4.681823 5.473627 6.864921 7.302760 8.667987 29 N 5.742939 6.500629 7.975897 8.781549 10.136462 30 O 6.419066 7.132237 8.584337 9.514128 10.839108 31 O 6.422703 7.179497 8.658632 9.331564 10.706152 32 H 4.672935 5.348583 6.676821 7.754645 8.988952 33 H 2.721100 3.353377 4.445824 5.589350 6.712886 34 H 1.091504 2.136284 2.683935 3.486939 4.534925 35 H 1.092373 2.152413 2.775861 2.979344 4.207656 6 7 8 9 10 6 C 0.000000 7 C 1.397603 0.000000 8 C 2.412055 1.386617 0.000000 9 H 3.389397 2.135775 1.084600 0.000000 10 H 2.144798 1.083332 2.153000 2.469012 0.000000 11 O 1.364727 2.342574 3.623186 4.477644 2.538309 12 C 2.399909 3.657732 4.810788 5.758696 3.966215 13 H 2.721096 4.021912 5.038052 6.026975 4.457395 14 H 2.722386 4.023185 5.037917 6.025047 4.456675 15 H 3.267760 4.358980 5.626103 6.494480 4.428970 16 H 2.162624 3.401591 3.860167 4.944730 4.294127 17 H 3.386108 3.856334 3.380463 4.283466 4.939582 18 O 5.064616 4.783813 3.625708 3.913507 5.711153 19 H 4.956447 4.660789 3.589925 3.869136 5.537932 20 H 4.783463 3.970374 2.588291 2.336206 4.650541 21 C 6.557855 6.042038 4.765007 4.695264 6.827063 22 C 7.260421 6.511274 5.195572 4.834379 7.129545 23 C 8.624261 7.859603 6.523686 6.099448 8.453145 24 C 9.291188 8.677147 7.337581 7.053217 9.377937 25 C 8.788770 8.366378 7.074009 6.992137 9.185651 26 C 7.453457 7.109357 5.865723 5.911553 7.976789 27 H 7.245088 7.101505 5.956848 6.189913 8.052736 28 H 9.545977 9.221389 7.955028 7.941112 10.085483 29 N 10.733907 10.089907 8.737306 8.393369 10.760900 30 O 11.310459 10.543904 9.188407 8.714323 11.117938 31 O 11.423062 10.886132 9.544493 9.292748 11.624597 32 H 9.276507 8.396824 7.075673 6.513545 8.882374 33 H 6.887523 5.993540 4.720420 4.206607 6.484347 34 H 4.901952 4.362326 3.273784 3.340216 5.095774 35 H 5.047259 4.929573 3.936475 4.351246 5.878841 11 12 13 14 15 11 O 0.000000 12 C 1.430149 0.000000 13 H 2.088753 1.092345 0.000000 14 H 2.088800 1.092334 1.786783 0.000000 15 H 2.017068 1.087069 1.780481 1.780445 0.000000 16 H 2.735337 2.544071 2.344273 2.337713 3.624578 17 H 4.573349 4.869910 4.666711 4.663471 5.954046 18 O 6.405543 7.092132 7.107077 6.876103 8.122957 19 H 6.245609 6.950562 7.105919 6.642137 7.948102 20 H 6.101719 7.128115 7.224177 7.171739 8.048631 21 C 7.890791 8.686360 8.457795 8.775622 9.683388 22 C 8.561954 9.507055 9.338248 9.679471 10.446391 23 C 9.934063 10.873395 10.701049 11.014200 11.821313 24 C 10.632283 11.451215 11.229779 11.498019 12.450692 25 C 10.135637 10.814937 10.543498 10.783027 11.853603 26 C 8.793050 9.441048 9.159470 9.418267 10.482828 27 H 8.560030 9.060140 8.731781 8.961024 10.126952 28 H 10.887709 11.476425 11.175453 11.379154 12.535315 29 N 12.076775 12.903516 12.684639 12.935206 13.903728 30 O 12.633395 13.551872 13.369326 13.640308 14.516688 31 O 12.775722 13.510582 13.258124 13.474732 14.540678 32 H 10.553746 11.572528 11.435552 11.762709 12.480341 33 H 8.132352 9.182771 9.063285 9.444589 10.060045 34 H 6.148524 7.016323 6.755937 7.301535 7.943407 35 H 6.328916 6.905438 6.550140 6.986850 7.935526 16 17 18 19 20 16 H 0.000000 17 H 2.442749 0.000000 18 O 4.959280 2.734854 0.000000 19 H 4.957610 3.008770 0.965578 0.000000 20 H 5.503133 3.773800 2.072636 2.329300 0.000000 21 C 6.663961 4.480099 2.928334 3.801934 2.744076 22 C 7.697763 5.659002 3.915676 4.640708 3.058496 23 C 9.001992 6.861482 4.892575 5.579356 4.233567 24 C 9.373364 7.072928 5.063432 5.788764 4.961310 25 C 8.578138 6.201836 4.374357 5.169394 4.804972 26 C 7.202750 4.846886 3.251762 4.143279 3.803777 27 H 6.692795 4.307793 3.100810 3.998566 4.166493 28 H 9.140244 6.730989 4.989429 5.747445 5.715150 29 N 10.808242 8.479762 6.384133 7.047870 6.304466 30 O 11.582393 9.322981 7.166769 7.780009 6.775646 31 O 11.292296 8.901457 6.860322 7.521537 7.106579 32 H 9.832619 7.778670 5.777042 6.388890 4.852506 33 H 7.612233 5.811178 4.255071 4.877297 2.873045 34 H 5.335458 3.709754 3.322072 4.057745 2.480317 35 H 4.752230 2.666557 2.621543 3.507263 3.046361 21 22 23 24 25 21 C 0.000000 22 C 1.400080 0.000000 23 C 2.427246 1.385685 0.000000 24 C 2.778817 2.388505 1.391188 0.000000 25 C 2.426002 2.786454 2.429947 1.391763 0.000000 26 C 1.399514 2.406773 2.787817 2.389499 1.385448 27 H 2.151369 3.390136 3.870366 3.370214 2.134219 28 H 3.408506 3.866268 3.404052 2.148543 1.079893 29 N 4.236082 3.720574 2.456552 1.457265 2.457361 30 O 4.942170 4.108155 2.723954 2.312559 3.562488 31 O 4.942205 4.700365 3.561926 2.312810 2.725139 32 H 3.409491 2.151609 1.079876 2.148765 3.404609 33 H 2.152953 1.083324 2.134119 3.369474 3.869750 34 H 2.136120 2.675589 4.032937 4.764209 4.513859 35 H 2.145128 3.384794 4.546033 4.781567 4.030426 26 27 28 29 30 26 C 0.000000 27 H 1.082565 0.000000 28 H 2.151569 2.470772 0.000000 29 N 3.721441 4.589045 2.667599 0.000000 30 O 4.701098 5.654801 3.890976 1.231806 0.000000 31 O 4.109126 4.762839 2.417694 1.231860 2.167202 32 H 3.867619 4.950145 4.289526 2.667750 2.417367 33 H 3.391029 4.289262 4.949538 4.588139 4.761399 34 H 3.352171 3.672359 5.453375 6.195322 6.724252 35 H 2.661495 2.451039 4.729723 6.213942 7.019924 31 32 33 34 35 31 O 0.000000 32 H 3.891236 0.000000 33 H 5.654215 2.469687 0.000000 34 H 6.992696 4.740395 2.494173 0.000000 35 H 6.734247 5.492277 3.715468 1.762362 0.000000 Stoichiometry C15H15NO4 Framework group C1[X(C15H15NO4)] Deg. of freedom 99 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 0.113286 -0.100424 -0.677915 2 6 0 -0.658270 0.047688 0.647331 3 6 0 -2.154204 0.133311 0.419446 4 6 0 -2.903491 -0.988826 0.073086 5 6 0 -4.274622 -0.905833 -0.159730 6 6 0 -4.919864 0.327742 -0.049281 7 6 0 -4.181006 1.461695 0.299336 8 6 0 -2.818047 1.358249 0.532464 9 1 0 -2.261324 2.247132 0.808692 10 1 0 -4.689061 2.414079 0.391273 11 8 0 -6.254800 0.523460 -0.254509 12 6 0 -7.058266 -0.603560 -0.614501 13 1 0 -6.724745 -1.038302 -1.559478 14 1 0 -7.040852 -1.364996 0.168509 15 1 0 -8.069271 -0.220224 -0.726944 16 1 0 -4.821370 -1.800131 -0.422641 17 1 0 -2.418260 -1.953997 -0.012260 18 8 0 -0.295179 -1.071624 1.468742 19 1 0 -0.764192 -0.989918 2.308797 20 1 0 -0.329960 0.973323 1.132885 21 6 0 1.610345 -0.058379 -0.510514 22 6 0 2.280552 1.169309 -0.448637 23 6 0 3.654091 1.229865 -0.275879 24 6 0 4.366110 0.039660 -0.167039 25 6 0 3.733487 -1.198368 -0.230901 26 6 0 2.359205 -1.235734 -0.402425 27 1 0 1.859700 -2.194591 -0.457516 28 1 0 4.309580 -2.108062 -0.148786 29 7 0 5.811243 0.090745 0.013520 30 8 0 6.356820 1.194094 0.061616 31 8 0 6.427993 -0.971453 0.107514 32 1 0 4.168362 2.178354 -0.230865 33 1 0 1.719784 2.091572 -0.541169 34 1 0 -0.204215 0.714707 -1.330705 35 1 0 -0.187393 -1.038324 -1.150372 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5269034 0.1002902 0.0970542 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 670 symmetry adapted cartesian basis functions of A symmetry. There are 630 symmetry adapted basis functions of A symmetry. 630 basis functions, 960 primitive gaussians, 670 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1407.4478554728 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 35. 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= 630 RedAO= T EigKep= 1.02D-06 NBF= 630 NBsUse= 629 1.00D-06 EigRej= 9.41D-07 NBFU= 629 Initial guess from the checkpoint file: "/scratch/webmo-1704971/238651/Gau-121546.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999971 0.007651 -0.000018 -0.000167 Ang= 0.88 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= 22424268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2664 598. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 9.10D-15 for 2711 2664. Error on total polarization charges = 0.01882 SCF Done: E(RB3LYP) = -936.472243850 A.U. after 11 cycles NFock= 11 Conv=0.94D-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 -0.000363284 -0.000019902 0.000056863 2 6 0.000476170 0.000489638 -0.000087542 3 6 -0.000315012 -0.000389884 0.000264149 4 6 0.000322657 0.000169925 -0.000022681 5 6 -0.000192207 -0.000297541 0.000012755 6 6 0.000403926 0.000041997 0.000168584 7 6 -0.000481733 -0.000212692 -0.000120192 8 6 0.000384027 0.000307809 0.000047520 9 1 -0.000085695 -0.000082932 0.000015646 10 1 0.000127786 0.000174609 0.000024317 11 8 0.000120762 0.000924252 -0.000162703 12 6 -0.000660336 -0.001272543 -0.000002018 13 1 0.000078206 0.000135543 -0.000132617 14 1 -0.000007744 0.000178329 0.000097648 15 1 0.000122861 0.000114640 0.000026156 16 1 0.000054231 0.000063257 0.000002125 17 1 -0.000155126 -0.000075036 0.000018925 18 8 0.000237200 -0.000365556 0.000059615 19 1 -0.000066145 0.000245990 -0.000238518 20 1 -0.000106530 -0.000173129 0.000058229 21 6 -0.000464714 0.000115989 0.000053607 22 6 -0.000243946 0.000289452 0.000126028 23 6 0.000737011 0.000128197 0.000354174 24 6 0.000803963 0.000419511 0.000519980 25 6 0.000332131 -0.000413068 0.000157052 26 6 0.000450464 -0.000249206 -0.000226067 27 1 0.000023382 -0.000004191 0.000174118 28 1 -0.000265304 -0.000105049 -0.000120035 29 7 -0.002633256 -0.000304780 -0.001796948 30 8 0.000472185 0.001432351 0.000471922 31 8 0.000860565 -0.001318872 0.000557199 32 1 -0.000322738 0.000056450 -0.000121283 33 1 0.000071516 -0.000144346 -0.000039682 34 1 0.000259201 0.000134980 -0.000394252 35 1 0.000025525 0.000005807 0.000197926 ------------------------------------------------------------------- Cartesian Forces: Max 0.002633256 RMS 0.000481397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001655700 RMS 0.000261588 Search for a local minimum. Step number 5 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.23D-05 DEPred=-3.63D-05 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 8.2332D-01 3.0819D-01 Trust test= 8.89D-01 RLast= 1.03D-01 DXMaxT set to 4.90D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00043 0.00242 0.00572 0.00751 0.01285 Eigenvalues --- 0.01414 0.01506 0.01536 0.01803 0.02127 Eigenvalues --- 0.02139 0.02146 0.02166 0.02167 0.02180 Eigenvalues --- 0.02186 0.02190 0.02193 0.02199 0.02204 Eigenvalues --- 0.02226 0.02232 0.02238 0.02251 0.02254 Eigenvalues --- 0.04009 0.04829 0.05108 0.05452 0.05501 Eigenvalues --- 0.07781 0.09435 0.10119 0.10693 0.13028 Eigenvalues --- 0.15977 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16038 Eigenvalues --- 0.16184 0.16558 0.17499 0.20437 0.21851 Eigenvalues --- 0.22007 0.22047 0.22967 0.23041 0.23999 Eigenvalues --- 0.24302 0.24983 0.24999 0.25000 0.25000 Eigenvalues --- 0.25048 0.25263 0.28220 0.30850 0.31454 Eigenvalues --- 0.31581 0.33951 0.34341 0.34363 0.34438 Eigenvalues --- 0.34598 0.35077 0.35368 0.35498 0.35554 Eigenvalues --- 0.35660 0.35734 0.35876 0.35940 0.35990 Eigenvalues --- 0.40800 0.41483 0.42386 0.42537 0.42569 Eigenvalues --- 0.42839 0.44153 0.46186 0.46268 0.46615 Eigenvalues --- 0.46891 0.47309 0.47803 0.47964 0.49026 Eigenvalues --- 0.52570 0.54644 0.92591 1.04024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.09183930D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.81447 0.18158 -1.75255 0.60781 0.14869 Iteration 1 RMS(Cart)= 0.01681210 RMS(Int)= 0.00008254 Iteration 2 RMS(Cart)= 0.00019900 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91135 0.00004 -0.00039 0.00008 -0.00031 2.91104 R2 2.84777 0.00013 0.00041 -0.00004 0.00037 2.84815 R3 2.06264 0.00020 0.00095 -0.00020 0.00075 2.06340 R4 2.06429 -0.00004 -0.00058 0.00034 -0.00025 2.06404 R5 2.86409 -0.00018 -0.00041 -0.00025 -0.00066 2.86343 R6 2.71188 -0.00025 -0.00006 -0.00039 -0.00046 2.71142 R7 2.07039 0.00021 0.00058 -0.00003 0.00055 2.07095 R8 2.63248 -0.00000 -0.00070 0.00078 0.00009 2.63257 R9 2.64152 -0.00010 -0.00029 0.00000 -0.00029 2.64123 R10 2.63282 -0.00018 -0.00058 0.00012 -0.00046 2.63236 R11 2.04779 -0.00001 0.00024 -0.00030 -0.00007 2.04773 R12 2.63902 -0.00016 -0.00010 -0.00024 -0.00034 2.63869 R13 2.04215 0.00008 0.00008 0.00017 0.00025 2.04240 R14 2.64109 0.00003 -0.00103 0.00114 0.00012 2.64120 R15 2.57896 -0.00039 -0.00068 -0.00010 -0.00078 2.57817 R16 2.62033 -0.00026 -0.00048 -0.00000 -0.00048 2.61984 R17 2.04720 -0.00008 -0.00038 0.00014 -0.00024 2.04696 R18 2.04960 0.00011 0.00028 0.00008 0.00036 2.04995 R19 2.70259 -0.00096 -0.00151 -0.00050 -0.00200 2.70059 R20 2.06423 0.00018 0.00038 0.00015 0.00052 2.06476 R21 2.06421 0.00018 0.00041 0.00009 0.00051 2.06472 R22 2.05426 0.00009 0.00010 0.00014 0.00024 2.05450 R23 1.82468 -0.00025 -0.00064 0.00016 -0.00048 1.82419 R24 2.64577 -0.00012 -0.00059 0.00059 0.00001 2.64577 R25 2.64470 -0.00041 -0.00195 0.00088 -0.00107 2.64363 R26 2.61857 -0.00015 0.00031 -0.00109 -0.00078 2.61779 R27 2.04719 0.00015 0.00064 -0.00021 0.00043 2.04762 R28 2.62896 0.00001 -0.00005 0.00038 0.00033 2.62930 R29 2.04067 0.00008 -0.00011 0.00047 0.00036 2.04103 R30 2.63005 -0.00033 -0.00046 -0.00038 -0.00084 2.62921 R31 2.75383 0.00151 0.00147 0.00184 0.00332 2.75715 R32 2.61812 0.00016 0.00088 -0.00054 0.00034 2.61846 R33 2.04070 0.00010 -0.00016 0.00055 0.00039 2.04109 R34 2.04575 0.00003 0.00052 -0.00033 0.00020 2.04595 R35 2.32778 -0.00157 -0.00048 -0.00106 -0.00154 2.32624 R36 2.32788 -0.00166 -0.00053 -0.00109 -0.00161 2.32626 A1 1.98152 -0.00023 -0.00159 -0.00014 -0.00173 1.97980 A2 1.87233 0.00033 0.00150 0.00255 0.00406 1.87639 A3 1.89308 -0.00013 -0.00111 -0.00093 -0.00205 1.89103 A4 1.91194 -0.00002 0.00192 -0.00068 0.00126 1.91320 A5 1.92350 0.00018 0.00049 -0.00046 0.00002 1.92353 A6 1.87807 -0.00013 -0.00124 -0.00027 -0.00151 1.87655 A7 1.95023 0.00059 0.00235 0.00159 0.00393 1.95417 A8 1.86572 -0.00050 -0.00205 -0.00245 -0.00451 1.86122 A9 1.88849 -0.00003 -0.00040 0.00109 0.00068 1.88917 A10 1.96044 -0.00003 -0.00050 0.00018 -0.00031 1.96013 A11 1.89091 -0.00020 -0.00029 0.00016 -0.00013 1.89078 A12 1.90655 0.00017 0.00089 -0.00057 0.00032 1.90687 A13 2.12089 -0.00023 -0.00079 -0.00028 -0.00106 2.11983 A14 2.10145 0.00025 0.00094 0.00023 0.00117 2.10262 A15 2.06071 -0.00002 -0.00015 0.00005 -0.00010 2.06062 A16 2.12105 -0.00002 -0.00050 0.00053 0.00003 2.12108 A17 2.09000 -0.00016 -0.00048 -0.00063 -0.00112 2.08889 A18 2.07210 0.00018 0.00098 0.00009 0.00107 2.07317 A19 2.08761 0.00003 0.00063 -0.00053 0.00010 2.08771 A20 2.08205 -0.00000 -0.00063 0.00069 0.00005 2.08210 A21 2.11352 -0.00003 0.00000 -0.00015 -0.00015 2.11337 A22 2.08536 -0.00003 -0.00020 0.00004 -0.00016 2.08521 A23 2.17334 -0.00001 0.00118 -0.00136 -0.00018 2.17315 A24 2.02447 0.00004 -0.00098 0.00132 0.00034 2.02481 A25 2.09561 0.00001 -0.00037 0.00046 0.00009 2.09570 A26 2.07890 -0.00021 -0.00078 -0.00056 -0.00135 2.07756 A27 2.10865 0.00020 0.00115 0.00010 0.00125 2.10990 A28 2.11600 0.00002 0.00058 -0.00055 0.00003 2.11603 A29 2.08864 -0.00003 -0.00028 0.00010 -0.00018 2.08846 A30 2.07855 0.00001 -0.00030 0.00044 0.00014 2.07869 A31 2.06506 0.00010 -0.00023 0.00054 0.00031 2.06536 A32 1.93891 0.00008 -0.00030 0.00072 0.00042 1.93934 A33 1.93899 0.00008 -0.00044 0.00086 0.00043 1.93942 A34 1.84486 0.00018 -0.00108 0.00229 0.00122 1.84607 A35 1.91540 -0.00010 0.00093 -0.00152 -0.00059 1.91481 A36 1.91221 -0.00012 0.00036 -0.00106 -0.00070 1.91152 A37 1.91217 -0.00012 0.00046 -0.00123 -0.00076 1.91141 A38 1.88502 0.00041 0.00229 0.00043 0.00272 1.88774 A39 2.10008 0.00009 0.00147 -0.00108 0.00040 2.10048 A40 2.11376 -0.00007 -0.00043 0.00001 -0.00042 2.11333 A41 2.06931 -0.00002 -0.00105 0.00109 0.00004 2.06935 A42 2.11569 -0.00001 0.00039 -0.00064 -0.00025 2.11544 A43 2.08856 0.00005 -0.00035 0.00101 0.00066 2.08922 A44 2.07893 -0.00004 -0.00005 -0.00038 -0.00043 2.07850 A45 2.07109 0.00016 0.00170 -0.00096 0.00074 2.07183 A46 2.11255 0.00026 0.00154 0.00035 0.00188 2.11443 A47 2.09953 -0.00043 -0.00324 0.00061 -0.00263 2.09690 A48 2.12327 -0.00029 -0.00327 0.00224 -0.00103 2.12224 A49 2.07973 0.00014 0.00154 -0.00105 0.00049 2.08022 A50 2.08017 0.00015 0.00174 -0.00119 0.00054 2.08072 A51 2.07209 0.00019 0.00198 -0.00134 0.00063 2.07272 A52 2.09828 -0.00040 -0.00304 0.00081 -0.00223 2.09605 A53 2.11282 0.00021 0.00107 0.00053 0.00160 2.11441 A54 2.11489 -0.00003 0.00025 -0.00039 -0.00014 2.11476 A55 2.08783 -0.00007 -0.00086 0.00054 -0.00031 2.08752 A56 2.08046 0.00010 0.00061 -0.00016 0.00045 2.08091 A57 2.06628 -0.00003 -0.00005 -0.00081 -0.00085 2.06543 A58 2.06658 -0.00006 -0.00032 -0.00053 -0.00085 2.06574 A59 2.15032 0.00009 0.00036 0.00134 0.00170 2.15202 D1 3.04630 0.00003 -0.01082 0.00052 -0.01031 3.03600 D2 -1.08547 0.00002 -0.01137 0.00008 -0.01129 -1.09677 D3 0.96600 -0.00006 -0.01161 -0.00133 -0.01295 0.95305 D4 0.93145 -0.00004 -0.01334 -0.00031 -0.01364 0.91781 D5 3.08286 -0.00004 -0.01388 -0.00075 -0.01463 3.06824 D6 -1.14885 -0.00013 -0.01413 -0.00216 -0.01628 -1.16513 D7 -1.09249 0.00001 -0.01209 -0.00085 -0.01294 -1.10543 D8 1.05891 0.00000 -0.01263 -0.00129 -0.01393 1.04499 D9 3.11039 -0.00008 -0.01288 -0.00270 -0.01558 3.09481 D10 -1.46422 -0.00007 0.03168 -0.00161 0.03007 -1.43415 D11 1.66792 -0.00005 0.03123 0.00057 0.03180 1.69972 D12 0.62827 0.00018 0.03393 0.00106 0.03499 0.66326 D13 -2.52277 0.00021 0.03348 0.00324 0.03672 -2.48605 D14 2.69141 0.00012 0.03388 0.00004 0.03392 2.72533 D15 -0.45963 0.00015 0.03343 0.00222 0.03565 -0.42398 D16 1.29507 -0.00015 -0.00704 0.00170 -0.00534 1.28973 D17 -1.82850 -0.00015 -0.00745 0.00112 -0.00634 -1.83484 D18 -0.80167 0.00010 -0.00570 0.00361 -0.00209 -0.80376 D19 2.35794 0.00010 -0.00612 0.00303 -0.00309 2.35485 D20 -2.90925 0.00004 -0.00631 0.00410 -0.00221 -2.91146 D21 0.25037 0.00004 -0.00673 0.00352 -0.00321 0.24716 D22 3.13200 -0.00015 0.00068 0.00138 0.00207 3.13407 D23 -1.00611 0.00022 0.00190 0.00180 0.00370 -1.00241 D24 1.09243 0.00007 0.00182 0.00173 0.00355 1.09599 D25 -3.12134 -0.00001 0.00092 -0.00250 -0.00158 -3.12292 D26 0.02839 0.00002 0.00141 -0.00082 0.00060 0.02899 D27 0.00264 -0.00000 0.00134 -0.00193 -0.00059 0.00205 D28 -3.13082 0.00003 0.00183 -0.00025 0.00159 -3.12923 D29 3.11693 0.00001 -0.00087 0.00209 0.00122 3.11815 D30 -0.02609 -0.00001 -0.00045 0.00065 0.00021 -0.02588 D31 -0.00725 0.00000 -0.00126 0.00153 0.00027 -0.00698 D32 3.13292 -0.00001 -0.00084 0.00010 -0.00075 3.13217 D33 0.00334 0.00001 -0.00081 0.00168 0.00087 0.00421 D34 -3.13749 0.00000 -0.00040 0.00093 0.00053 -3.13696 D35 3.13688 -0.00003 -0.00131 0.00001 -0.00130 3.13558 D36 -0.00395 -0.00003 -0.00091 -0.00074 -0.00164 -0.00559 D37 -0.00483 -0.00001 0.00017 -0.00097 -0.00080 -0.00563 D38 -3.14135 -0.00001 0.00029 -0.00105 -0.00076 3.14107 D39 3.13599 -0.00001 -0.00025 -0.00021 -0.00045 3.13554 D40 -0.00053 -0.00001 -0.00013 -0.00029 -0.00042 -0.00095 D41 0.00033 0.00001 -0.00010 0.00058 0.00048 0.00081 D42 -3.13291 0.00001 -0.00003 0.00057 0.00054 -3.13237 D43 3.13727 0.00001 -0.00020 0.00065 0.00045 3.13773 D44 0.00404 0.00001 -0.00013 0.00064 0.00051 0.00455 D45 -0.00565 0.00001 -0.00010 0.00071 0.00061 -0.00504 D46 3.14085 0.00001 0.00001 0.00063 0.00064 3.14149 D47 0.00584 -0.00000 0.00066 -0.00088 -0.00022 0.00562 D48 -3.13434 0.00001 0.00025 0.00055 0.00079 -3.13354 D49 3.13893 -0.00001 0.00058 -0.00087 -0.00029 3.13864 D50 -0.00125 0.00001 0.00017 0.00055 0.00072 -0.00052 D51 -1.06721 0.00001 -0.00105 0.00138 0.00033 -1.06689 D52 1.07032 -0.00001 -0.00037 0.00054 0.00017 1.07049 D53 -3.14004 -0.00000 -0.00068 0.00090 0.00021 -3.13983 D54 3.12532 0.00003 -0.00114 0.00333 0.00218 3.12750 D55 -0.02079 -0.00001 -0.00296 0.00278 -0.00018 -0.02096 D56 -0.00706 0.00000 -0.00071 0.00121 0.00050 -0.00656 D57 3.13002 -0.00003 -0.00252 0.00066 -0.00186 3.12816 D58 -3.12665 -0.00003 0.00152 -0.00359 -0.00207 -3.12872 D59 0.01946 -0.00009 -0.00395 -0.00076 -0.00472 0.01475 D60 0.00565 -0.00000 0.00109 -0.00146 -0.00037 0.00528 D61 -3.13142 -0.00007 -0.00438 0.00137 -0.00301 -3.13443 D62 0.00290 0.00001 0.00023 -0.00036 -0.00013 0.00277 D63 3.13908 -0.00001 -0.00077 0.00005 -0.00073 3.13835 D64 -3.13420 0.00004 0.00203 0.00018 0.00221 -3.13199 D65 0.00197 0.00003 0.00103 0.00059 0.00162 0.00359 D66 0.00284 -0.00002 -0.00011 -0.00027 -0.00038 0.00247 D67 3.14050 -0.00002 0.00031 -0.00085 -0.00053 3.13997 D68 -3.13337 -0.00000 0.00087 -0.00067 0.00019 -3.13318 D69 0.00428 -0.00000 0.00129 -0.00125 0.00004 0.00432 D70 -0.00420 0.00002 0.00048 0.00003 0.00050 -0.00370 D71 3.13608 0.00002 0.00212 -0.00134 0.00077 3.13686 D72 3.14133 0.00002 0.00006 0.00060 0.00066 -3.14120 D73 -0.00157 0.00002 0.00170 -0.00077 0.00093 -0.00064 D74 -0.00214 0.00021 -0.00204 0.00206 0.00002 -0.00212 D75 -3.14087 -0.00021 -0.00209 0.00133 -0.00076 3.14156 D76 3.13561 0.00021 -0.00164 0.00151 -0.00013 3.13548 D77 -0.00311 -0.00021 -0.00169 0.00078 -0.00092 -0.00403 D78 -0.00015 -0.00001 -0.00097 0.00086 -0.00012 -0.00027 D79 3.13694 0.00006 0.00449 -0.00196 0.00251 3.13945 D80 -3.14043 -0.00001 -0.00263 0.00224 -0.00039 -3.14082 D81 -0.00334 0.00005 0.00283 -0.00058 0.00224 -0.00110 Item Value Threshold Converged? Maximum Force 0.001656 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.071331 0.001800 NO RMS Displacement 0.016824 0.001200 NO Predicted change in Energy=-2.082000D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001570 0.011237 -0.001098 2 6 0 0.012857 -0.115113 1.534124 3 6 0 1.419431 -0.072280 2.096022 4 6 0 2.142971 1.116740 2.154684 5 6 0 3.444147 1.153945 2.650634 6 6 0 4.046527 -0.024113 3.096800 7 6 0 3.331779 -1.224101 3.045530 8 6 0 2.035598 -1.240244 2.553950 9 1 0 1.492719 -2.179069 2.528347 10 1 0 3.802855 -2.132233 3.401509 11 8 0 5.312431 -0.102670 3.599454 12 6 0 6.088047 1.095285 3.674434 13 1 0 6.243153 1.526508 2.682561 14 1 0 5.612552 1.832005 4.326298 15 1 0 7.045826 0.801281 4.096593 16 1 0 3.970770 2.097178 2.683619 17 1 0 1.686583 2.039837 1.817323 18 8 0 -0.808229 0.947318 2.039870 19 1 0 -0.822028 0.884463 3.003045 20 1 0 -0.436335 -1.078053 1.802387 21 6 0 -1.365987 -0.171976 -0.607558 22 6 0 -1.870174 -1.457207 -0.840391 23 6 0 -3.131275 -1.646323 -1.381540 24 6 0 -3.897538 -0.528703 -1.697231 25 6 0 -3.425224 0.762629 -1.484745 26 6 0 -2.161634 0.929270 -0.941112 27 1 0 -1.785740 1.930812 -0.774406 28 1 0 -4.038974 1.613113 -1.742816 29 7 0 -5.226495 -0.715742 -2.269621 30 8 0 -5.625654 -1.865075 -2.456834 31 8 0 -5.891273 0.283582 -2.543113 32 1 0 -3.518118 -2.638180 -1.563520 33 1 0 -1.264559 -2.323123 -0.600588 34 1 0 0.682790 -0.744231 -0.397909 35 1 0 0.404803 0.990476 -0.268471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540454 0.000000 3 C 2.532828 1.515261 0.000000 4 C 3.233440 2.537705 1.393097 0.000000 5 C 4.493196 3.825031 2.431193 1.392986 0.000000 6 C 5.095087 4.326747 2.811674 2.410945 1.396333 7 C 4.679562 3.811751 2.425970 2.772437 2.413229 8 C 3.497391 2.529318 1.397677 2.392972 2.779478 9 H 3.663204 2.727340 2.151937 3.380060 3.864195 10 H 5.533712 4.681879 3.410046 3.855595 3.389904 11 O 6.417336 5.687815 4.173330 3.690501 2.443322 12 C 7.192350 6.553925 5.064639 4.227733 2.835809 13 H 6.960994 6.544496 5.115510 4.154281 2.823872 14 H 7.316056 6.553174 5.116903 4.155178 2.823047 15 H 8.187600 7.541133 6.035040 5.282850 3.897083 16 H 5.226224 4.677676 3.400169 2.140533 1.080791 17 H 3.203303 2.743242 2.147111 1.083611 2.137346 18 O 2.386959 1.434824 2.450551 2.958288 4.300980 19 H 3.235075 1.963138 2.600420 3.092715 4.289180 20 H 2.151946 1.095898 2.131119 3.405004 4.556258 21 C 1.507174 2.547792 3.883019 4.647963 5.959134 22 C 2.522729 3.314414 4.621909 5.630365 6.873673 23 C 3.803662 4.553160 5.939695 6.925104 8.205858 24 C 4.286192 5.089587 6.547309 7.350679 8.696872 25 C 3.809031 4.658798 6.081912 6.661504 8.027625 26 C 2.530980 3.456290 4.801178 5.305537 6.661524 27 H 2.734457 3.570724 4.746036 4.967601 6.299694 28 H 4.682476 5.490212 6.882689 7.324844 8.689669 29 N 5.745203 6.502310 7.977545 8.788714 10.143209 30 O 6.420033 7.126213 8.577635 9.513614 10.837989 31 O 6.423520 7.186207 8.665715 9.344118 10.718331 32 H 4.674267 5.331890 6.659991 7.744185 8.978444 33 H 2.722444 3.326273 4.420611 5.570946 6.695697 34 H 1.091902 2.139474 2.685861 3.480096 4.530097 35 H 1.092243 2.150651 2.783837 2.984770 4.217288 6 7 8 9 10 6 C 0.000000 7 C 1.397664 0.000000 8 C 2.411949 1.386361 0.000000 9 H 3.389529 2.135786 1.084788 0.000000 10 H 2.143920 1.083207 2.153416 2.470088 0.000000 11 O 1.364311 2.342525 3.622815 4.477600 2.537150 12 C 2.398857 3.656786 4.809628 5.757773 3.964021 13 H 2.720511 4.021653 5.037358 6.026749 4.456268 14 H 2.721998 4.022695 5.037314 6.024480 4.454820 15 H 3.267515 4.359019 5.625829 6.494526 4.427810 16 H 2.162483 3.401498 3.860064 4.944809 4.293190 17 H 3.386191 3.855964 3.379847 4.282792 4.939071 18 O 5.062552 4.781849 3.624508 3.912450 5.709623 19 H 4.953496 4.658536 3.589163 3.868930 5.536133 20 H 4.783550 3.970569 2.588747 2.336772 4.651798 21 C 6.560446 6.043263 4.765198 4.694095 6.828775 22 C 7.250006 6.497310 5.179158 4.814409 7.115661 23 C 8.614403 7.845272 6.507654 6.078845 8.437762 24 C 9.292229 8.674122 7.333549 7.045147 9.373608 25 C 8.799806 8.374221 7.081182 6.996046 9.192434 26 C 7.466923 7.120949 5.876990 5.920576 7.987884 27 H 7.267965 7.122808 5.977975 6.208671 8.073352 28 H 9.564399 9.236127 7.968957 7.951296 10.098811 29 N 10.736190 10.087285 8.733839 8.385086 10.756270 30 O 11.304118 10.531973 9.175683 8.696083 11.103528 31 O 11.430800 10.889019 9.546591 9.290194 11.625439 32 H 9.261522 8.376399 7.053478 6.485573 8.860257 33 H 6.867588 5.968949 4.691990 4.172957 6.460024 34 H 4.903702 4.370891 3.284751 3.358232 5.108517 35 H 5.061285 4.945113 3.949894 4.364833 5.896340 11 12 13 14 15 11 O 0.000000 12 C 1.429090 0.000000 13 H 2.088338 1.092621 0.000000 14 H 2.088382 1.092602 1.786856 0.000000 15 H 2.017159 1.087197 1.780372 1.780289 0.000000 16 H 2.734619 2.543298 2.342945 2.337554 3.623784 17 H 4.573085 4.869695 4.666313 4.663838 5.954039 18 O 6.402910 7.088887 7.104259 6.872907 8.120198 19 H 6.241933 6.945815 7.101529 6.637217 7.943921 20 H 6.101569 7.127098 7.223158 7.171304 8.048479 21 C 7.893354 8.689306 8.462195 8.778319 9.686840 22 C 8.552006 9.499060 9.334871 9.669787 10.438852 23 C 9.924180 10.866241 10.698770 11.006030 11.814148 24 C 10.632964 11.454433 11.235662 11.502072 12.453693 25 C 10.146155 10.827286 10.555921 10.797832 11.865737 26 C 8.805867 9.454526 9.172140 9.433902 10.496293 27 H 8.581943 9.082225 8.750841 8.986750 10.148844 28 H 10.905620 11.496578 11.194356 11.403246 12.555101 29 N 12.078530 12.908543 12.692699 12.941488 13.908267 30 O 12.626417 13.548689 13.371043 13.637322 14.512865 31 O 12.782931 13.521127 13.270149 13.487936 14.550679 32 H 10.538678 11.560854 11.430496 11.749113 12.468508 33 H 8.113419 9.166359 9.053423 9.425176 10.044297 34 H 6.150130 7.013173 6.750051 7.297786 7.942127 35 H 6.343551 6.917858 6.563708 6.995765 7.949388 16 17 18 19 20 16 H 0.000000 17 H 2.443618 0.000000 18 O 4.957361 2.732620 0.000000 19 H 4.954152 3.005654 0.965322 0.000000 20 H 5.502840 3.772035 2.072880 2.332769 0.000000 21 C 6.667975 4.482226 2.927932 3.801106 2.737346 22 C 7.692134 5.651839 3.899406 4.621042 3.030499 23 C 8.998798 6.858007 4.881553 5.564358 4.209872 24 C 9.380692 7.080388 5.068372 5.792098 4.952680 25 C 8.594010 6.218158 4.393824 5.189580 4.809034 26 C 7.218661 4.863240 3.273879 4.165685 3.812189 27 H 6.717368 4.334279 3.137346 4.036425 4.184976 28 H 9.164259 6.755641 5.018935 5.779522 5.726242 29 N 10.818355 8.490405 6.392070 7.054147 6.297471 30 O 11.585122 9.326605 7.165018 7.774642 6.759393 31 O 11.307863 8.917497 6.876163 7.537784 7.105897 32 H 9.825745 7.771928 5.760531 6.366430 4.822936 33 H 7.598273 5.795770 4.228006 4.844648 2.830272 34 H 5.327310 3.696740 3.320729 4.060001 2.491020 35 H 4.759806 2.663580 2.608016 3.495593 3.045452 21 22 23 24 25 21 C 0.000000 22 C 1.400084 0.000000 23 C 2.426724 1.385274 0.000000 24 C 2.779099 2.388829 1.391365 0.000000 25 C 2.425572 2.785866 2.429014 1.391320 0.000000 26 C 1.398947 2.406318 2.787088 2.389720 1.385628 27 H 2.150755 3.389713 3.869751 3.370536 2.134746 28 H 3.408843 3.865868 3.402700 2.146965 1.080098 29 N 4.238119 3.722548 2.458580 1.459020 2.458900 30 O 4.942789 4.108878 2.725075 2.312849 3.562538 31 O 4.942886 4.700942 3.562496 2.313072 2.725991 32 H 3.409940 2.152518 1.080067 2.147494 3.402990 33 H 2.153548 1.083552 2.133676 3.369740 3.869376 34 H 2.137502 2.687331 4.040840 4.765931 4.508616 35 H 2.145220 3.390245 4.549228 4.781150 4.024965 26 27 28 29 30 26 C 0.000000 27 H 1.082670 0.000000 28 H 2.152853 2.473017 0.000000 29 N 3.723489 4.591155 2.666702 0.000000 30 O 4.701618 5.655463 3.889109 1.230993 0.000000 31 O 4.110174 4.764147 2.416432 1.231006 2.166731 32 H 3.867058 4.949699 4.286833 2.667002 2.416073 33 H 3.390981 4.289266 4.949345 4.589802 4.761786 34 H 3.344610 3.659405 5.446182 6.198690 6.729927 35 H 2.653825 2.436941 4.723190 6.215086 7.022073 31 32 33 34 35 31 O 0.000000 32 H 3.889494 0.000000 33 H 5.654626 2.470835 0.000000 34 H 6.991181 4.753243 2.515183 0.000000 35 H 6.731587 5.498509 3.725185 1.761601 0.000000 Stoichiometry C15H15NO4 Framework group C1[X(C15H15NO4)] Deg. of freedom 99 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 0.115016 -0.129979 -0.680314 2 6 0 -0.658596 0.047975 0.639859 3 6 0 -2.154159 0.136311 0.412917 4 6 0 -2.907246 -0.988541 0.083844 5 6 0 -4.278503 -0.905210 -0.146634 6 6 0 -4.920161 0.331388 -0.052587 7 6 0 -4.177417 1.468116 0.278544 8 6 0 -2.814462 1.364346 0.510022 9 1 0 -2.254703 2.255464 0.773355 10 1 0 -4.683902 2.422313 0.358035 11 8 0 -6.254577 0.527455 -0.258099 12 6 0 -7.061400 -0.601597 -0.599529 13 1 0 -6.731062 -1.051886 -1.538645 14 1 0 -7.045033 -1.351781 0.194659 15 1 0 -8.072030 -0.218169 -0.716182 16 1 0 -4.828400 -1.801772 -0.395431 17 1 0 -2.424058 -1.955855 0.012815 18 8 0 -0.299526 -1.059156 1.478936 19 1 0 -0.768349 -0.965531 2.317558 20 1 0 -0.325552 0.980392 1.109616 21 6 0 1.611582 -0.076832 -0.509907 22 6 0 2.272372 1.155574 -0.440876 23 6 0 3.645034 1.225277 -0.267883 24 6 0 4.366814 0.040157 -0.165807 25 6 0 3.743148 -1.201550 -0.236346 26 6 0 2.369022 -1.248580 -0.408193 27 1 0 1.876130 -2.210806 -0.466099 28 1 0 4.327730 -2.106440 -0.158564 29 7 0 5.813354 0.101333 0.014519 30 8 0 6.349249 1.208255 0.068220 31 8 0 6.436797 -0.956427 0.103065 32 1 0 4.154209 2.176470 -0.217730 33 1 0 1.705321 2.074580 -0.530125 34 1 0 -0.205187 0.663806 -1.358271 35 1 0 -0.180393 -1.082272 -1.126256 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5280132 0.1002648 0.0970152 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 670 symmetry adapted cartesian basis functions of A symmetry. There are 630 symmetry adapted basis functions of A symmetry. 630 basis functions, 960 primitive gaussians, 670 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1407.4384471979 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 35. 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= 630 RedAO= T EigKep= 1.02D-06 NBF= 630 NBsUse= 629 1.00D-06 EigRej= 9.34D-07 NBFU= 629 Initial guess from the checkpoint file: "/scratch/webmo-1704971/238651/Gau-121546.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999994 0.003500 0.000008 -0.000118 Ang= 0.40 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= 22440675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 944. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1787 787. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1888. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2019 1248. Error on total polarization charges = 0.01882 SCF Done: E(RB3LYP) = -936.472280979 A.U. after 11 cycles NFock= 11 Conv=0.69D-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 -0.000000501 -0.000159004 0.000042551 2 6 0.000214192 0.000147409 -0.000048880 3 6 -0.000176324 -0.000121742 0.000024171 4 6 0.000071382 0.000112554 0.000064342 5 6 -0.000036278 -0.000003434 -0.000055246 6 6 0.000135458 -0.000007899 0.000061931 7 6 -0.000149975 -0.000074106 -0.000042695 8 6 0.000094399 0.000023400 0.000038059 9 1 -0.000004894 0.000004339 -0.000007243 10 1 0.000050959 0.000022003 0.000020386 11 8 0.000144632 0.000442710 -0.000033184 12 6 -0.000331018 -0.000604646 -0.000017814 13 1 0.000043530 0.000073225 -0.000015000 14 1 0.000021363 0.000081473 0.000017114 15 1 0.000035424 0.000035897 0.000004255 16 1 0.000005023 -0.000008425 -0.000002785 17 1 -0.000042788 -0.000009483 -0.000016407 18 8 -0.000055535 -0.000079169 0.000039848 19 1 0.000031492 0.000053327 -0.000010646 20 1 0.000002709 -0.000043347 0.000029611 21 6 -0.000116229 0.000094365 -0.000028962 22 6 0.000015329 0.000019342 0.000029430 23 6 0.000020357 -0.000048561 0.000030057 24 6 0.000768234 0.000238269 0.000452270 25 6 -0.000157008 -0.000129640 -0.000033038 26 6 0.000191817 -0.000048575 -0.000047386 27 1 -0.000004301 -0.000013878 0.000021525 28 1 -0.000033663 -0.000033612 -0.000020245 29 7 -0.000999917 -0.000119299 -0.000928999 30 8 0.000048950 0.000762532 0.000213132 31 8 0.000274942 -0.000750105 0.000275890 32 1 -0.000069579 0.000034355 -0.000012324 33 1 -0.000005296 0.000008877 0.000021401 34 1 -0.000026746 0.000060188 -0.000144034 35 1 0.000039861 0.000040662 0.000078917 ------------------------------------------------------------------- Cartesian Forces: Max 0.000999917 RMS 0.000222465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000818133 RMS 0.000121086 Search for a local minimum. Step number 6 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.71D-05 DEPred=-2.08D-05 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 9.45D-02 DXNew= 8.2332D-01 2.8351D-01 Trust test= 1.78D+00 RLast= 9.45D-02 DXMaxT set to 4.90D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00098 0.00277 0.00571 0.00751 0.01270 Eigenvalues --- 0.01410 0.01486 0.01513 0.01802 0.01864 Eigenvalues --- 0.02126 0.02139 0.02149 0.02166 0.02178 Eigenvalues --- 0.02184 0.02187 0.02195 0.02197 0.02207 Eigenvalues --- 0.02225 0.02234 0.02237 0.02248 0.02254 Eigenvalues --- 0.02884 0.03955 0.04974 0.05429 0.05481 Eigenvalues --- 0.07818 0.09444 0.10121 0.10685 0.12621 Eigenvalues --- 0.15127 0.15990 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.16104 0.16459 0.17463 0.19556 0.21930 Eigenvalues --- 0.21998 0.22078 0.22965 0.23123 0.23999 Eigenvalues --- 0.24691 0.24846 0.24997 0.25000 0.25000 Eigenvalues --- 0.25095 0.26134 0.28007 0.29415 0.30930 Eigenvalues --- 0.31492 0.33927 0.34316 0.34342 0.34468 Eigenvalues --- 0.34688 0.35078 0.35379 0.35532 0.35551 Eigenvalues --- 0.35675 0.35739 0.35891 0.35939 0.35959 Eigenvalues --- 0.39869 0.41440 0.42227 0.42396 0.42624 Eigenvalues --- 0.42891 0.43257 0.46224 0.46244 0.46520 Eigenvalues --- 0.46760 0.47377 0.47797 0.47904 0.50210 Eigenvalues --- 0.52366 0.54833 0.92591 0.92900 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.97573431D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86712 0.80500 0.00176 -0.78557 -0.09415 RFO-DIIS coefs: 0.20584 Iteration 1 RMS(Cart)= 0.02255287 RMS(Int)= 0.00014979 Iteration 2 RMS(Cart)= 0.00024519 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91104 0.00005 -0.00131 0.00080 -0.00052 2.91052 R2 2.84815 0.00007 0.00013 0.00010 0.00023 2.84838 R3 2.06340 -0.00001 0.00066 -0.00014 0.00053 2.06392 R4 2.06404 0.00003 -0.00065 0.00030 -0.00035 2.06369 R5 2.86343 -0.00012 0.00003 -0.00046 -0.00043 2.86299 R6 2.71142 0.00000 0.00035 -0.00010 0.00025 2.71167 R7 2.07095 0.00004 0.00010 0.00010 0.00020 2.07114 R8 2.63257 0.00007 -0.00075 0.00062 -0.00013 2.63244 R9 2.64123 0.00001 -0.00017 0.00000 -0.00017 2.64106 R10 2.63236 -0.00003 -0.00038 0.00006 -0.00032 2.63204 R11 2.04773 0.00001 0.00024 -0.00015 0.00010 2.04782 R12 2.63869 0.00003 0.00022 -0.00016 0.00006 2.63875 R13 2.04240 -0.00001 -0.00012 0.00014 0.00002 2.04242 R14 2.64120 0.00004 -0.00122 0.00086 -0.00037 2.64083 R15 2.57817 -0.00010 -0.00019 -0.00017 -0.00036 2.57781 R16 2.61984 -0.00007 -0.00007 -0.00013 -0.00019 2.61965 R17 2.04696 0.00001 -0.00023 0.00010 -0.00013 2.04683 R18 2.04995 -0.00000 0.00004 0.00007 0.00011 2.05006 R19 2.70059 -0.00048 0.00033 -0.00109 -0.00076 2.69983 R20 2.06476 0.00005 -0.00003 0.00020 0.00016 2.06492 R21 2.06472 0.00006 0.00000 0.00018 0.00018 2.06490 R22 2.05450 0.00002 -0.00013 0.00017 0.00004 2.05454 R23 1.82419 -0.00001 -0.00040 0.00013 -0.00027 1.82393 R24 2.64577 0.00000 -0.00019 0.00023 0.00004 2.64582 R25 2.64363 -0.00008 -0.00154 0.00046 -0.00108 2.64255 R26 2.61779 0.00003 0.00022 -0.00048 -0.00026 2.61753 R27 2.04762 -0.00001 0.00035 -0.00011 0.00024 2.04786 R28 2.62930 -0.00003 -0.00003 0.00031 0.00028 2.62958 R29 2.04103 -0.00001 -0.00015 0.00017 0.00002 2.04105 R30 2.62921 -0.00017 -0.00022 -0.00026 -0.00048 2.62874 R31 2.75715 0.00080 -0.00333 0.00385 0.00052 2.75767 R32 2.61846 0.00012 0.00068 -0.00015 0.00053 2.61899 R33 2.04109 -0.00000 -0.00026 0.00025 -0.00000 2.04109 R34 2.04595 -0.00001 0.00060 -0.00027 0.00032 2.04627 R35 2.32624 -0.00076 0.00111 -0.00144 -0.00033 2.32591 R36 2.32626 -0.00082 0.00115 -0.00151 -0.00035 2.32591 A1 1.97980 0.00004 -0.00206 0.00062 -0.00144 1.97836 A2 1.87639 0.00009 -0.00052 0.00212 0.00161 1.87800 A3 1.89103 -0.00007 0.00029 -0.00087 -0.00059 1.89044 A4 1.91320 -0.00007 0.00221 -0.00119 0.00104 1.91424 A5 1.92353 0.00003 0.00011 -0.00010 0.00000 1.92353 A6 1.87655 -0.00002 0.00001 -0.00059 -0.00058 1.87597 A7 1.95417 0.00010 0.00110 0.00099 0.00209 1.95626 A8 1.86122 -0.00002 -0.00200 -0.00009 -0.00209 1.85913 A9 1.88917 -0.00001 -0.00037 0.00057 0.00020 1.88937 A10 1.96013 -0.00004 -0.00025 -0.00006 -0.00031 1.95982 A11 1.89078 -0.00004 0.00049 -0.00061 -0.00013 1.89065 A12 1.90687 0.00001 0.00103 -0.00080 0.00022 1.90710 A13 2.11983 -0.00006 -0.00019 -0.00031 -0.00050 2.11933 A14 2.10262 0.00005 0.00038 0.00020 0.00059 2.10320 A15 2.06062 0.00001 -0.00017 0.00010 -0.00007 2.06055 A16 2.12108 -0.00002 -0.00046 0.00029 -0.00017 2.12092 A17 2.08889 -0.00004 0.00022 -0.00054 -0.00032 2.08857 A18 2.07317 0.00005 0.00024 0.00024 0.00048 2.07365 A19 2.08771 -0.00000 0.00058 -0.00036 0.00022 2.08793 A20 2.08210 0.00001 -0.00072 0.00048 -0.00025 2.08186 A21 2.11337 -0.00000 0.00015 -0.00012 0.00002 2.11340 A22 2.08521 0.00000 -0.00014 0.00005 -0.00009 2.08512 A23 2.17315 0.00004 0.00138 -0.00087 0.00052 2.17367 A24 2.02481 -0.00004 -0.00125 0.00082 -0.00043 2.02439 A25 2.09570 0.00000 -0.00044 0.00032 -0.00012 2.09558 A26 2.07756 -0.00006 0.00019 -0.00063 -0.00044 2.07712 A27 2.10990 0.00006 0.00025 0.00031 0.00056 2.11046 A28 2.11603 0.00000 0.00062 -0.00039 0.00022 2.11625 A29 2.08846 -0.00001 -0.00016 0.00002 -0.00014 2.08832 A30 2.07869 0.00001 -0.00045 0.00037 -0.00009 2.07861 A31 2.06536 0.00013 -0.00067 0.00077 0.00010 2.06546 A32 1.93934 0.00008 -0.00073 0.00077 0.00004 1.93937 A33 1.93942 0.00007 -0.00082 0.00077 -0.00006 1.93936 A34 1.84607 0.00004 -0.00242 0.00195 -0.00047 1.84560 A35 1.91481 -0.00007 0.00170 -0.00137 0.00033 1.91513 A36 1.91152 -0.00006 0.00105 -0.00100 0.00005 1.91156 A37 1.91141 -0.00005 0.00115 -0.00106 0.00009 1.91150 A38 1.88774 0.00004 -0.00008 0.00103 0.00095 1.88869 A39 2.10048 -0.00003 0.00136 -0.00078 0.00058 2.10105 A40 2.11333 0.00004 -0.00045 0.00020 -0.00025 2.11308 A41 2.06935 -0.00000 -0.00093 0.00060 -0.00033 2.06902 A42 2.11544 -0.00001 0.00036 -0.00035 0.00001 2.11545 A43 2.08922 -0.00001 -0.00040 0.00049 0.00009 2.08931 A44 2.07850 0.00001 0.00003 -0.00014 -0.00011 2.07839 A45 2.07183 -0.00002 0.00110 -0.00039 0.00071 2.07254 A46 2.11443 0.00009 0.00043 0.00041 0.00084 2.11527 A47 2.09690 -0.00007 -0.00153 -0.00002 -0.00155 2.09535 A48 2.12224 0.00004 -0.00213 0.00095 -0.00118 2.12106 A49 2.08022 -0.00001 0.00089 -0.00034 0.00055 2.08077 A50 2.08072 -0.00003 0.00124 -0.00061 0.00063 2.08135 A51 2.07272 -0.00000 0.00112 -0.00051 0.00061 2.07333 A52 2.09605 -0.00005 -0.00135 0.00013 -0.00122 2.09483 A53 2.11441 0.00005 0.00023 0.00038 0.00061 2.11502 A54 2.11476 -0.00001 0.00048 -0.00030 0.00018 2.11494 A55 2.08752 -0.00000 -0.00050 0.00027 -0.00022 2.08730 A56 2.08091 0.00002 0.00000 0.00003 0.00004 2.08095 A57 2.06543 0.00013 -0.00172 0.00145 -0.00027 2.06515 A58 2.06574 0.00010 -0.00180 0.00144 -0.00036 2.06538 A59 2.15202 -0.00023 0.00352 -0.00288 0.00064 2.15266 D1 3.03600 0.00002 0.00121 0.00124 0.00245 3.03845 D2 -1.09677 0.00002 0.00023 0.00173 0.00195 -1.09482 D3 0.95305 0.00001 0.00019 0.00103 0.00121 0.95427 D4 0.91781 0.00002 0.00006 0.00086 0.00092 0.91873 D5 3.06824 0.00002 -0.00093 0.00134 0.00042 3.06865 D6 -1.16513 0.00001 -0.00097 0.00065 -0.00032 -1.16544 D7 -1.10543 0.00003 0.00017 0.00089 0.00106 -1.10437 D8 1.04499 0.00003 -0.00081 0.00137 0.00056 1.04555 D9 3.09481 0.00002 -0.00085 0.00068 -0.00017 3.09464 D10 -1.43415 0.00001 0.04193 -0.00189 0.04003 -1.39412 D11 1.69972 0.00002 0.03900 0.00093 0.03993 1.73965 D12 0.66326 0.00010 0.04149 0.00039 0.04188 0.70514 D13 -2.48605 0.00011 0.03857 0.00321 0.04177 -2.44428 D14 2.72533 0.00006 0.04292 -0.00112 0.04180 2.76713 D15 -0.42398 0.00006 0.03999 0.00170 0.04169 -0.38229 D16 1.28973 0.00001 -0.00951 0.00324 -0.00628 1.28345 D17 -1.83484 0.00000 -0.01060 0.00347 -0.00713 -1.84197 D18 -0.80376 -0.00001 -0.00753 0.00269 -0.00484 -0.80861 D19 2.35485 -0.00001 -0.00862 0.00292 -0.00570 2.34915 D20 -2.91146 0.00003 -0.00899 0.00415 -0.00484 -2.91630 D21 0.24716 0.00003 -0.01008 0.00438 -0.00570 0.24146 D22 3.13407 -0.00000 -0.00188 0.00258 0.00070 3.13477 D23 -1.00241 0.00008 -0.00204 0.00372 0.00169 -1.00072 D24 1.09599 0.00002 -0.00088 0.00236 0.00148 1.09747 D25 -3.12292 0.00001 0.00015 -0.00040 -0.00025 -3.12317 D26 0.02899 -0.00000 0.00015 -0.00010 0.00005 0.02904 D27 0.00205 0.00001 0.00121 -0.00063 0.00058 0.00263 D28 -3.12923 0.00000 0.00121 -0.00033 0.00089 -3.12834 D29 3.11815 -0.00000 -0.00023 0.00056 0.00034 3.11849 D30 -0.02588 -0.00000 0.00057 -0.00011 0.00047 -0.02541 D31 -0.00698 -0.00000 -0.00127 0.00079 -0.00048 -0.00747 D32 3.13217 -0.00000 -0.00047 0.00012 -0.00035 3.13182 D33 0.00421 -0.00002 -0.00073 0.00034 -0.00039 0.00382 D34 -3.13696 -0.00001 -0.00029 0.00013 -0.00016 -3.13712 D35 3.13558 -0.00000 -0.00073 0.00003 -0.00070 3.13488 D36 -0.00559 0.00000 -0.00030 -0.00018 -0.00047 -0.00606 D37 -0.00563 0.00001 0.00026 -0.00018 0.00008 -0.00555 D38 3.14107 0.00001 0.00063 -0.00039 0.00024 3.14131 D39 3.13554 0.00000 -0.00019 0.00003 -0.00015 3.13539 D40 -0.00095 0.00000 0.00019 -0.00018 0.00001 -0.00095 D41 0.00081 0.00000 -0.00032 0.00034 0.00002 0.00083 D42 -3.13237 -0.00000 -0.00020 0.00021 0.00001 -3.13236 D43 3.13773 -0.00000 -0.00066 0.00053 -0.00013 3.13760 D44 0.00455 -0.00000 -0.00053 0.00040 -0.00013 0.00442 D45 -0.00504 0.00001 -0.00044 0.00076 0.00032 -0.00472 D46 3.14149 0.00001 -0.00009 0.00056 0.00047 -3.14122 D47 0.00562 -0.00000 0.00085 -0.00066 0.00019 0.00581 D48 -3.13354 -0.00001 0.00005 0.00001 0.00006 -3.13349 D49 3.13864 -0.00000 0.00072 -0.00053 0.00019 3.13883 D50 -0.00052 -0.00001 -0.00008 0.00013 0.00006 -0.00047 D51 -1.06689 -0.00001 -0.00123 0.00077 -0.00046 -1.06734 D52 1.07049 0.00000 -0.00014 0.00009 -0.00005 1.07044 D53 -3.13983 -0.00000 -0.00065 0.00039 -0.00026 -3.14009 D54 3.12750 0.00000 -0.00240 0.00232 -0.00007 3.12743 D55 -0.02096 0.00002 -0.00378 0.00280 -0.00098 -0.02195 D56 -0.00656 -0.00000 0.00046 -0.00043 0.00003 -0.00653 D57 3.12816 0.00001 -0.00093 0.00005 -0.00088 3.12728 D58 -3.12872 -0.00001 0.00287 -0.00269 0.00018 -3.12855 D59 0.01475 -0.00001 -0.00029 -0.00154 -0.00184 0.01291 D60 0.00528 -0.00000 0.00000 0.00008 0.00008 0.00536 D61 -3.13443 -0.00001 -0.00316 0.00122 -0.00194 -3.13637 D62 0.00277 0.00001 -0.00055 0.00058 0.00004 0.00281 D63 3.13835 0.00001 -0.00110 0.00069 -0.00040 3.13795 D64 -3.13199 -0.00000 0.00083 0.00011 0.00094 -3.13105 D65 0.00359 -0.00001 0.00028 0.00022 0.00050 0.00409 D66 0.00247 -0.00002 0.00018 -0.00040 -0.00021 0.00225 D67 3.13997 -0.00001 0.00084 -0.00085 -0.00000 3.13996 D68 -3.13318 -0.00001 0.00072 -0.00051 0.00022 -3.13296 D69 0.00432 -0.00001 0.00138 -0.00096 0.00042 0.00475 D70 -0.00370 0.00001 0.00026 0.00006 0.00031 -0.00339 D71 3.13686 0.00000 0.00196 -0.00096 0.00100 3.13786 D72 -3.14120 0.00001 -0.00040 0.00051 0.00010 -3.14109 D73 -0.00064 0.00000 0.00130 -0.00051 0.00079 0.00015 D74 -0.00212 0.00017 -0.00351 0.00374 0.00023 -0.00189 D75 3.14156 -0.00016 -0.00174 -0.00043 -0.00217 3.13939 D76 3.13548 0.00017 -0.00288 0.00331 0.00043 3.13591 D77 -0.00403 -0.00016 -0.00110 -0.00087 -0.00197 -0.00600 D78 -0.00027 -0.00000 -0.00035 0.00010 -0.00024 -0.00051 D79 3.13945 0.00001 0.00282 -0.00104 0.00177 3.14122 D80 -3.14082 0.00000 -0.00207 0.00113 -0.00093 3.14143 D81 -0.00110 0.00001 0.00109 -0.00001 0.00107 -0.00002 Item Value Threshold Converged? Maximum Force 0.000818 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.094610 0.001800 NO RMS Displacement 0.022549 0.001200 NO Predicted change in Energy=-1.045338D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002684 0.017731 -0.005089 2 6 0 0.017921 -0.129622 1.527950 3 6 0 1.423711 -0.082186 2.090822 4 6 0 2.138879 1.111292 2.159197 5 6 0 3.439304 1.153460 2.656245 6 6 0 4.049518 -0.023724 3.094091 7 6 0 3.343106 -1.227972 3.033354 8 6 0 2.047511 -1.249117 2.540705 9 1 0 1.510988 -2.191427 2.507737 10 1 0 3.820480 -2.135196 3.382992 11 8 0 5.315281 -0.097936 3.597242 12 6 0 6.082801 1.104056 3.682547 13 1 0 6.236438 1.544035 2.694203 14 1 0 5.601804 1.832465 4.339857 15 1 0 7.041847 0.812460 4.103549 16 1 0 3.959312 2.100075 2.696734 17 1 0 1.675863 2.033704 1.828903 18 8 0 -0.811861 0.919734 2.046996 19 1 0 -0.824582 0.846229 3.009291 20 1 0 -0.423248 -1.099694 1.783974 21 6 0 -1.365805 -0.166507 -0.609434 22 6 0 -1.882383 -1.451651 -0.814002 23 6 0 -3.144461 -1.640482 -1.352623 24 6 0 -3.900024 -0.523245 -1.694994 25 6 0 -3.414858 0.767363 -1.510564 26 6 0 -2.150110 0.933991 -0.968913 27 1 0 -1.765303 1.935521 -0.822601 28 1 0 -4.020773 1.617329 -1.788114 29 7 0 -5.230240 -0.710323 -2.265148 30 8 0 -5.640089 -1.859627 -2.426519 31 8 0 -5.885383 0.289095 -2.559878 32 1 0 -3.541469 -2.631989 -1.513454 33 1 0 -1.285348 -2.318034 -0.554595 34 1 0 0.689053 -0.726272 -0.415233 35 1 0 0.397612 1.003706 -0.259001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540180 0.000000 3 C 2.534194 1.515031 0.000000 4 C 3.231615 2.537086 1.393030 0.000000 5 C 4.492541 3.824292 2.430872 1.392817 0.000000 6 C 5.097401 4.326406 2.811553 2.410982 1.396364 7 C 4.684263 3.811754 2.425957 2.772449 2.413024 8 C 3.502468 2.529462 1.397587 2.392787 2.778995 9 H 3.670102 2.727685 2.151820 3.379894 3.863770 10 H 5.539833 4.682196 3.410140 3.855534 3.389501 11 O 6.419801 5.687266 4.172993 3.690493 2.443514 12 C 7.193509 6.553397 5.064373 4.227903 2.836162 13 H 6.962432 6.544557 5.115760 4.154935 2.824526 14 H 7.315870 6.552584 5.116689 4.155384 2.823474 15 H 8.189159 7.540343 6.034478 5.282888 3.897344 16 H 5.224070 4.676769 3.399804 2.140237 1.080800 17 H 3.198000 2.742139 2.146899 1.083661 2.137533 18 O 2.384983 1.434955 2.450213 2.959079 4.300954 19 H 3.233769 1.963789 2.600070 3.094353 4.289493 20 H 2.151930 1.096001 2.130901 3.404960 4.555971 21 C 1.507296 2.546463 3.883284 4.645525 5.957856 22 C 2.523272 3.292970 4.609088 5.619532 6.866554 23 C 3.803951 4.536635 5.929063 6.915115 8.198969 24 C 4.287140 5.088477 6.547449 7.348119 8.695421 25 C 3.808937 4.671309 6.091262 6.665541 8.030623 26 C 2.530418 3.473609 4.813189 5.311491 6.665694 27 H 2.733501 3.601360 4.767493 4.981276 6.308876 28 H 4.682532 5.509916 6.897601 7.333393 8.695990 29 N 5.746427 6.501385 7.977725 8.786184 10.141735 30 O 6.420957 7.116447 8.571052 9.506182 10.832754 31 O 6.424168 7.192682 8.671201 9.345291 10.719368 32 H 4.675169 5.308601 6.644194 7.730904 8.969237 33 H 2.723376 3.290083 4.397299 5.554302 6.684541 34 H 1.092181 2.140647 2.689773 3.479415 4.531142 35 H 1.092056 2.149835 2.784548 2.981823 4.215800 6 7 8 9 10 6 C 0.000000 7 C 1.397470 0.000000 8 C 2.411609 1.386260 0.000000 9 H 3.389230 2.135690 1.084846 0.000000 10 H 2.143417 1.083138 2.153602 2.470422 0.000000 11 O 1.364120 2.341886 3.622128 4.476871 2.535895 12 C 2.398418 3.655918 4.808825 5.756897 3.962397 13 H 2.720367 4.021246 5.037099 6.026468 4.455112 14 H 2.721573 4.021809 5.036477 6.023549 4.453206 15 H 3.266840 4.357680 5.624588 6.493101 4.425505 16 H 2.162534 3.401312 3.859588 4.944391 4.292755 17 H 3.386436 3.856026 3.379601 4.282491 4.939059 18 O 5.061573 4.780093 3.622660 3.909888 5.707544 19 H 4.951855 4.655375 3.585940 3.864427 5.532192 20 H 4.783279 3.970243 2.588362 2.336018 4.651704 21 C 6.562181 6.047351 4.769292 4.700319 6.834673 22 C 7.245662 6.492912 5.170990 4.805849 7.113694 23 C 8.610488 7.841905 6.501364 6.072818 8.436895 24 C 9.294088 8.678527 7.337657 7.051583 9.380325 25 C 8.805997 8.384428 7.093409 7.011786 9.204448 26 C 7.473995 7.132156 5.890959 5.937926 8.000433 27 H 7.279510 7.139462 5.999275 6.233533 8.090657 28 H 9.573849 9.250351 7.986192 7.972536 10.114694 29 N 10.738099 10.091796 8.737973 8.391558 10.763237 30 O 11.302042 10.531238 9.173071 8.694531 11.105346 31 O 11.435361 10.897282 9.555776 9.302689 11.636094 32 H 9.255032 8.369116 7.041679 6.472357 8.855523 33 H 6.858393 5.956860 4.672409 4.148903 6.450387 34 H 4.909344 4.380462 3.294897 3.371352 5.120295 35 H 5.063127 4.949335 3.954204 4.370734 5.901935 11 12 13 14 15 11 O 0.000000 12 C 1.428688 0.000000 13 H 2.088080 1.092707 0.000000 14 H 2.088066 1.092700 1.787212 0.000000 15 H 2.016482 1.087217 1.780489 1.780442 0.000000 16 H 2.735108 2.544225 2.344032 2.338642 3.624790 17 H 4.573431 4.870456 4.667693 4.664590 5.954766 18 O 6.401623 7.088396 7.105430 6.872073 8.119215 19 H 6.239796 6.944903 7.102409 6.636377 7.942245 20 H 6.100998 7.126694 7.222828 7.171566 8.047635 21 C 7.895425 8.690061 8.463692 8.777184 9.688097 22 C 8.549736 9.497091 9.337927 9.662336 10.437931 23 C 9.922089 10.864059 10.701365 10.998310 11.813027 24 C 10.635342 11.455254 11.237729 11.500153 12.455190 25 C 10.151540 10.829926 10.556079 10.801022 11.868572 26 C 8.811737 9.457580 9.171955 9.438351 10.499368 27 H 8.590962 9.087377 8.749230 8.996436 10.153528 28 H 10.913574 11.501034 11.194057 11.410184 12.559502 29 N 12.081004 12.909374 12.694959 12.939283 13.909828 30 O 12.625743 13.547334 13.373803 13.630684 14.512524 31 O 12.787291 13.522924 13.270976 13.488655 14.552954 32 H 10.534831 11.557813 11.434641 11.738486 12.466818 33 H 8.107705 9.162624 9.058008 9.413562 10.041936 34 H 6.156034 7.016724 6.752508 7.300215 7.946388 35 H 6.345683 6.918615 6.565459 6.994280 7.950741 16 17 18 19 20 16 H 0.000000 17 H 2.443701 0.000000 18 O 4.957767 2.734459 0.000000 19 H 4.955347 3.009259 0.965182 0.000000 20 H 5.502590 3.771800 2.073232 2.334328 0.000000 21 C 6.665210 4.476401 2.922909 3.796542 2.736358 22 C 7.685404 5.638596 3.867143 4.584404 3.000404 23 C 8.991810 6.845237 4.853158 5.530991 4.187563 24 C 9.377540 7.074345 5.061762 5.784816 4.952119 25 C 8.593944 6.218610 4.410788 5.210071 4.825932 26 C 7.219540 4.865718 3.299518 4.194143 3.833577 27 H 6.721906 4.345312 3.189900 4.093276 4.219938 28 H 9.166715 6.760758 5.048943 5.815954 5.751888 29 N 10.815104 8.484409 6.385433 7.046445 6.297155 30 O 11.579096 9.316105 7.144857 7.749761 6.746938 31 O 11.306178 8.915016 6.881979 7.545711 7.115666 32 H 9.817324 7.756327 5.722090 6.319391 4.790017 33 H 7.589287 5.778188 4.180383 4.788125 2.774251 34 H 5.326084 3.691532 3.320339 4.060938 2.492623 35 H 4.756480 2.655968 2.605282 3.492891 3.044971 21 22 23 24 25 21 C 0.000000 22 C 1.400105 0.000000 23 C 2.426632 1.385139 0.000000 24 C 2.779922 2.389343 1.391514 0.000000 25 C 2.425442 2.785266 2.428122 1.391068 0.000000 26 C 1.398376 2.405611 2.786374 2.390174 1.385907 27 H 2.150247 3.389206 3.869211 3.370999 2.135162 28 H 3.408843 3.865261 3.401603 2.145999 1.080096 29 N 4.239219 3.723377 2.459344 1.459297 2.459383 30 O 4.943476 4.109381 2.725699 2.312763 3.562542 31 O 4.943520 4.701308 3.562778 2.312914 2.726407 32 H 3.410186 2.152905 1.080078 2.146700 3.401711 33 H 2.153728 1.083680 2.133595 3.370209 3.868898 34 H 2.138572 2.701384 4.050964 4.768504 4.502531 35 H 2.145191 3.396348 4.553462 4.781561 4.019602 26 27 28 29 30 26 C 0.000000 27 H 1.082841 0.000000 28 H 2.153467 2.473986 0.000000 29 N 3.724406 4.592082 2.666146 0.000000 30 O 4.702008 5.655941 3.888312 1.230820 0.000000 31 O 4.110879 4.764862 2.415905 1.230819 2.166786 32 H 3.866345 4.949161 4.285076 2.666419 2.415457 33 H 3.390448 4.288929 4.948859 4.590523 4.762143 34 H 3.335248 3.643481 5.436886 6.201650 6.737047 35 H 2.645699 2.421596 4.715596 6.215725 7.025002 31 32 33 34 35 31 O 0.000000 32 H 3.888659 0.000000 33 H 5.654963 2.471450 0.000000 34 H 6.989541 4.768141 2.539958 0.000000 35 H 6.729096 5.505297 3.735463 1.761297 0.000000 Stoichiometry C15H15NO4 Framework group C1[X(C15H15NO4)] Deg. of freedom 99 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 0.115356 -0.148854 -0.682157 2 6 0 -0.658209 0.073283 0.631010 3 6 0 -2.154155 0.151960 0.404569 4 6 0 -2.904737 -0.983659 0.108716 5 6 0 -4.276497 -0.910316 -0.121143 6 6 0 -4.921548 0.326619 -0.060041 7 6 0 -4.181425 1.473952 0.237896 8 6 0 -2.817822 1.380216 0.469233 9 1 0 -2.259979 2.279835 0.706693 10 1 0 -4.690801 2.428314 0.291912 11 8 0 -6.256699 0.513779 -0.267805 12 6 0 -7.061531 -0.625827 -0.575526 13 1 0 -6.732632 -1.101287 -1.502765 14 1 0 -7.041566 -1.353509 0.239381 15 1 0 -8.073188 -0.247584 -0.700119 16 1 0 -4.824307 -1.815020 -0.343727 17 1 0 -2.418746 -1.951208 0.064201 18 8 0 -0.296090 -1.005357 1.505367 19 1 0 -0.764123 -0.886405 2.341053 20 1 0 -0.325667 1.021254 1.069171 21 6 0 1.611795 -0.090617 -0.511221 22 6 0 2.268183 1.143676 -0.433953 23 6 0 3.640425 1.217140 -0.260276 24 6 0 4.367342 0.034356 -0.165811 25 6 0 3.747638 -1.208562 -0.244497 26 6 0 2.373461 -1.259571 -0.417052 27 1 0 1.883810 -2.223355 -0.479572 28 1 0 4.335999 -2.111406 -0.171606 29 7 0 5.813891 0.099764 0.015202 30 8 0 6.345225 1.208297 0.076501 31 8 0 6.440509 -0.956275 0.099145 32 1 0 4.147031 2.169378 -0.204032 33 1 0 1.697997 2.061374 -0.518091 34 1 0 -0.204402 0.620752 -1.388076 35 1 0 -0.179865 -1.115813 -1.094977 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5314048 0.1002483 0.0970082 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 670 symmetry adapted cartesian basis functions of A symmetry. There are 630 symmetry adapted basis functions of A symmetry. 630 basis functions, 960 primitive gaussians, 670 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1407.5115122158 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 35. 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= 630 RedAO= T EigKep= 1.03D-06 NBF= 630 NBsUse= 629 1.00D-06 EigRej= 9.30D-07 NBFU= 629 Initial guess from the checkpoint file: "/scratch/webmo-1704971/238651/Gau-121546.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999965 0.008389 -0.000013 -0.000161 Ang= 0.96 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= 22391472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 45. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 2223 855. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 45. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 2135 1246. Error on total polarization charges = 0.01884 SCF Done: E(RB3LYP) = -936.472290986 A.U. after 12 cycles NFock= 12 Conv=0.44D-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 0.000131445 -0.000214603 0.000083346 2 6 0.000060625 -0.000004077 0.000042671 3 6 -0.000179976 -0.000082367 -0.000052883 4 6 0.000018237 0.000124317 0.000035624 5 6 0.000110264 0.000145789 0.000011039 6 6 0.000057513 -0.000008230 0.000030922 7 6 -0.000169070 -0.000077532 -0.000040779 8 6 -0.000031632 -0.000174056 -0.000035589 9 1 0.000006388 0.000030828 -0.000014527 10 1 0.000021149 -0.000044963 0.000026714 11 8 0.000096587 0.000344858 -0.000038401 12 6 -0.000204388 -0.000472069 0.000005351 13 1 0.000032634 0.000090479 0.000042158 14 1 0.000062491 0.000074965 -0.000034375 15 1 0.000055256 0.000108920 0.000000343 16 1 0.000035131 -0.000015698 0.000016613 17 1 0.000023747 -0.000006680 -0.000012513 18 8 -0.000132622 -0.000028581 -0.000015976 19 1 0.000101560 -0.000013272 0.000086538 20 1 0.000025226 0.000038030 0.000058147 21 6 0.000009128 -0.000010013 -0.000017293 22 6 0.000088128 -0.000198936 -0.000078878 23 6 -0.000171977 -0.000181757 -0.000122535 24 6 0.001091773 0.000215897 0.000485310 25 6 -0.000323169 0.000038388 -0.000114513 26 6 -0.000086482 0.000227530 0.000013204 27 1 -0.000055998 -0.000047199 -0.000075585 28 1 0.000051862 0.000068007 -0.000002040 29 7 -0.000729797 -0.000054928 -0.000375164 30 8 -0.000011561 0.000656427 0.000020841 31 8 0.000161378 -0.000669852 0.000088101 32 1 0.000045696 -0.000039843 0.000047767 33 1 -0.000090326 0.000070585 0.000033391 34 1 -0.000154837 0.000031981 -0.000054921 35 1 0.000055616 0.000077653 -0.000042107 ------------------------------------------------------------------- Cartesian Forces: Max 0.001091773 RMS 0.000199371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000650691 RMS 0.000118257 Search for a local minimum. Step number 7 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -1.00D-05 DEPred=-1.05D-05 R= 9.57D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 8.2332D-01 3.0689D-01 Trust test= 9.57D-01 RLast= 1.02D-01 DXMaxT set to 4.90D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00070 0.00278 0.00567 0.00750 0.01257 Eigenvalues --- 0.01412 0.01503 0.01527 0.01802 0.02022 Eigenvalues --- 0.02138 0.02141 0.02151 0.02166 0.02182 Eigenvalues --- 0.02185 0.02188 0.02195 0.02203 0.02214 Eigenvalues --- 0.02225 0.02235 0.02239 0.02247 0.02255 Eigenvalues --- 0.03272 0.04172 0.04995 0.05417 0.05520 Eigenvalues --- 0.07839 0.09417 0.10127 0.10688 0.12565 Eigenvalues --- 0.15029 0.15990 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16009 Eigenvalues --- 0.16100 0.16612 0.17493 0.19820 0.21982 Eigenvalues --- 0.22002 0.22254 0.22965 0.23171 0.23999 Eigenvalues --- 0.24700 0.24800 0.25000 0.25000 0.25003 Eigenvalues --- 0.25130 0.27105 0.27802 0.29058 0.30933 Eigenvalues --- 0.31496 0.33940 0.34304 0.34342 0.34480 Eigenvalues --- 0.34722 0.35078 0.35380 0.35548 0.35571 Eigenvalues --- 0.35688 0.35771 0.35890 0.35932 0.35946 Eigenvalues --- 0.38132 0.41158 0.41918 0.42391 0.42563 Eigenvalues --- 0.42861 0.43539 0.46236 0.46253 0.46509 Eigenvalues --- 0.46756 0.47396 0.47759 0.47893 0.49339 Eigenvalues --- 0.52423 0.54753 0.86871 0.92591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.61510731D-05. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.22536 -1.91438 1.11668 -0.79096 0.36871 RFO-DIIS coefs: -0.00541 0.00000 Iteration 1 RMS(Cart)= 0.02069150 RMS(Int)= 0.00010932 Iteration 2 RMS(Cart)= 0.00019104 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91052 0.00012 -0.00044 0.00041 -0.00003 2.91049 R2 2.84838 0.00005 0.00021 0.00017 0.00037 2.84875 R3 2.06392 -0.00010 0.00032 -0.00018 0.00014 2.06406 R4 2.06369 0.00010 -0.00031 0.00035 0.00004 2.06373 R5 2.86299 -0.00008 -0.00021 -0.00022 -0.00043 2.86256 R6 2.71167 0.00001 0.00034 -0.00040 -0.00005 2.71162 R7 2.07114 -0.00003 0.00010 -0.00002 0.00009 2.07123 R8 2.63244 0.00023 -0.00038 0.00068 0.00030 2.63274 R9 2.64106 0.00005 -0.00007 0.00007 0.00001 2.64106 R10 2.63204 0.00007 -0.00022 0.00015 -0.00007 2.63197 R11 2.04782 -0.00001 0.00020 -0.00015 0.00005 2.04787 R12 2.63875 0.00001 0.00022 -0.00029 -0.00007 2.63867 R13 2.04242 0.00000 -0.00011 0.00018 0.00007 2.04248 R14 2.64083 0.00025 -0.00073 0.00094 0.00021 2.64104 R15 2.57781 0.00002 -0.00017 -0.00005 -0.00022 2.57759 R16 2.61965 0.00003 -0.00012 0.00006 -0.00006 2.61959 R17 2.04683 0.00006 -0.00010 0.00012 0.00002 2.04685 R18 2.05006 -0.00003 -0.00001 0.00003 0.00002 2.05008 R19 2.69983 -0.00020 -0.00045 -0.00038 -0.00083 2.69900 R20 2.06492 0.00000 0.00003 0.00010 0.00013 2.06504 R21 2.06490 0.00000 0.00008 0.00005 0.00013 2.06503 R22 2.05454 0.00002 -0.00005 0.00014 0.00009 2.05463 R23 1.82393 0.00009 -0.00020 0.00006 -0.00014 1.82379 R24 2.64582 0.00012 -0.00018 0.00037 0.00019 2.64601 R25 2.64255 0.00026 -0.00099 0.00091 -0.00008 2.64247 R26 2.61753 -0.00008 0.00037 -0.00065 -0.00028 2.61726 R27 2.04786 -0.00010 0.00018 -0.00027 -0.00009 2.04777 R28 2.62958 0.00002 -0.00009 0.00014 0.00005 2.62963 R29 2.04105 0.00001 -0.00020 0.00027 0.00007 2.04112 R30 2.62874 -0.00008 -0.00025 -0.00019 -0.00045 2.62829 R31 2.75767 0.00064 -0.00036 0.00199 0.00162 2.75929 R32 2.61899 -0.00004 0.00062 -0.00042 0.00020 2.61918 R33 2.04109 0.00003 -0.00026 0.00034 0.00008 2.04117 R34 2.04627 -0.00007 0.00033 -0.00030 0.00003 2.04630 R35 2.32591 -0.00061 0.00019 -0.00088 -0.00069 2.32522 R36 2.32591 -0.00065 0.00018 -0.00091 -0.00073 2.32518 A1 1.97836 0.00027 -0.00071 0.00151 0.00080 1.97917 A2 1.87800 -0.00002 -0.00012 0.00051 0.00039 1.87839 A3 1.89044 -0.00005 -0.00002 0.00028 0.00026 1.89071 A4 1.91424 -0.00016 0.00084 -0.00132 -0.00048 1.91376 A5 1.92353 -0.00009 0.00017 -0.00047 -0.00030 1.92324 A6 1.87597 0.00003 -0.00016 -0.00058 -0.00074 1.87523 A7 1.95626 -0.00012 0.00053 -0.00011 0.00042 1.95668 A8 1.85913 0.00017 -0.00020 -0.00005 -0.00025 1.85888 A9 1.88937 0.00004 -0.00035 0.00104 0.00070 1.89007 A10 1.95982 -0.00005 -0.00024 -0.00049 -0.00073 1.95909 A11 1.89065 0.00003 -0.00010 -0.00001 -0.00010 1.89055 A12 1.90710 -0.00006 0.00035 -0.00034 0.00001 1.90711 A13 2.11933 0.00000 -0.00017 -0.00014 -0.00032 2.11901 A14 2.10320 -0.00003 0.00023 0.00004 0.00028 2.10348 A15 2.06055 0.00003 -0.00005 0.00010 0.00005 2.06060 A16 2.12092 0.00003 -0.00036 0.00039 0.00003 2.12095 A17 2.08857 -0.00000 0.00009 -0.00020 -0.00010 2.08847 A18 2.07365 -0.00003 0.00027 -0.00021 0.00007 2.07372 A19 2.08793 -0.00006 0.00036 -0.00046 -0.00010 2.08783 A20 2.08186 0.00007 -0.00045 0.00074 0.00029 2.08215 A21 2.11340 -0.00001 0.00008 -0.00028 -0.00019 2.11320 A22 2.08512 0.00003 -0.00005 0.00014 0.00009 2.08520 A23 2.17367 -0.00016 0.00102 -0.00151 -0.00048 2.17319 A24 2.02439 0.00013 -0.00097 0.00137 0.00040 2.02479 A25 2.09558 0.00004 -0.00029 0.00034 0.00005 2.09563 A26 2.07712 -0.00002 -0.00001 -0.00032 -0.00033 2.07679 A27 2.11046 -0.00002 0.00030 -0.00002 0.00028 2.11074 A28 2.11625 -0.00006 0.00039 -0.00051 -0.00012 2.11614 A29 2.08832 0.00002 -0.00013 0.00007 -0.00005 2.08827 A30 2.07861 0.00005 -0.00026 0.00043 0.00017 2.07878 A31 2.06546 0.00010 -0.00003 0.00012 0.00009 2.06555 A32 1.93937 0.00009 -0.00013 0.00052 0.00039 1.93976 A33 1.93936 0.00009 -0.00028 0.00061 0.00034 1.93970 A34 1.84560 0.00015 -0.00146 0.00222 0.00075 1.84636 A35 1.91513 -0.00013 0.00080 -0.00146 -0.00066 1.91447 A36 1.91156 -0.00010 0.00045 -0.00086 -0.00040 1.91116 A37 1.91150 -0.00010 0.00056 -0.00095 -0.00039 1.91111 A38 1.88869 -0.00012 0.00006 -0.00052 -0.00046 1.88823 A39 2.10105 -0.00015 0.00072 -0.00080 -0.00008 2.10098 A40 2.11308 0.00007 -0.00009 0.00008 -0.00001 2.11308 A41 2.06902 0.00008 -0.00064 0.00074 0.00010 2.06912 A42 2.11545 -0.00004 0.00029 -0.00034 -0.00005 2.11541 A43 2.08931 0.00004 -0.00044 0.00065 0.00021 2.08952 A44 2.07839 0.00001 0.00015 -0.00030 -0.00015 2.07824 A45 2.07254 -0.00015 0.00065 -0.00085 -0.00020 2.07235 A46 2.11527 0.00000 0.00041 0.00001 0.00043 2.11569 A47 2.09535 0.00015 -0.00107 0.00084 -0.00023 2.09513 A48 2.12106 0.00034 -0.00135 0.00178 0.00043 2.12149 A49 2.08077 -0.00015 0.00061 -0.00084 -0.00023 2.08054 A50 2.08135 -0.00018 0.00074 -0.00094 -0.00020 2.08115 A51 2.07333 -0.00017 0.00076 -0.00099 -0.00023 2.07310 A52 2.09483 0.00016 -0.00092 0.00089 -0.00003 2.09480 A53 2.11502 0.00000 0.00016 0.00010 0.00026 2.11528 A54 2.11494 -0.00005 0.00029 -0.00034 -0.00006 2.11488 A55 2.08730 0.00009 -0.00034 0.00068 0.00033 2.08762 A56 2.08095 -0.00003 0.00006 -0.00033 -0.00027 2.08068 A57 2.06515 0.00018 -0.00006 0.00005 -0.00002 2.06513 A58 2.06538 0.00019 -0.00023 0.00028 0.00004 2.06542 A59 2.15266 -0.00037 0.00032 -0.00033 -0.00002 2.15263 D1 3.03845 0.00000 0.00603 0.00239 0.00842 3.04686 D2 -1.09482 -0.00001 0.00592 0.00168 0.00760 -1.08722 D3 0.95427 0.00002 0.00605 0.00179 0.00783 0.96210 D4 0.91873 0.00004 0.00550 0.00274 0.00824 0.92697 D5 3.06865 0.00003 0.00539 0.00203 0.00742 3.07607 D6 -1.16544 0.00006 0.00552 0.00213 0.00765 -1.15779 D7 -1.10437 0.00004 0.00576 0.00301 0.00877 -1.09560 D8 1.04555 0.00002 0.00565 0.00230 0.00795 1.05350 D9 3.09464 0.00005 0.00578 0.00240 0.00818 3.10282 D10 -1.39412 0.00002 0.02680 -0.00137 0.02543 -1.36869 D11 1.73965 0.00005 0.02542 0.00279 0.02822 1.76786 D12 0.70514 0.00006 0.02678 -0.00065 0.02612 0.73126 D13 -2.44428 0.00010 0.02540 0.00351 0.02891 -2.41537 D14 2.76713 -0.00004 0.02720 -0.00245 0.02475 2.79188 D15 -0.38229 -0.00001 0.02582 0.00172 0.02753 -0.35476 D16 1.28345 0.00006 -0.00388 0.00423 0.00036 1.28381 D17 -1.84197 0.00006 -0.00421 0.00381 -0.00040 -1.84237 D18 -0.80861 -0.00004 -0.00383 0.00473 0.00090 -0.80771 D19 2.34915 -0.00005 -0.00416 0.00430 0.00013 2.34929 D20 -2.91630 0.00005 -0.00404 0.00546 0.00142 -2.91489 D21 0.24146 0.00005 -0.00438 0.00503 0.00065 0.24211 D22 3.13477 0.00010 0.00035 0.00514 0.00549 3.14026 D23 -1.00072 0.00004 0.00073 0.00466 0.00539 -0.99533 D24 1.09747 -0.00000 0.00068 0.00411 0.00480 1.10227 D25 -3.12317 -0.00001 0.00106 -0.00197 -0.00091 -3.12408 D26 0.02904 -0.00001 0.00020 -0.00066 -0.00045 0.02859 D27 0.00263 -0.00000 0.00139 -0.00155 -0.00016 0.00247 D28 -3.12834 -0.00001 0.00054 -0.00024 0.00029 -3.12805 D29 3.11849 0.00001 -0.00070 0.00170 0.00099 3.11948 D30 -0.02541 0.00001 0.00012 0.00046 0.00058 -0.02483 D31 -0.00747 0.00001 -0.00103 0.00129 0.00026 -0.00721 D32 3.13182 0.00001 -0.00021 0.00005 -0.00016 3.13166 D33 0.00382 -0.00000 -0.00120 0.00124 0.00004 0.00386 D34 -3.13712 -0.00000 -0.00061 0.00065 0.00004 -3.13709 D35 3.13488 0.00001 -0.00036 -0.00006 -0.00041 3.13446 D36 -0.00606 0.00001 0.00024 -0.00065 -0.00041 -0.00648 D37 -0.00555 0.00000 0.00061 -0.00061 -0.00000 -0.00555 D38 3.14131 -0.00000 0.00084 -0.00108 -0.00025 3.14106 D39 3.13539 0.00000 0.00001 -0.00001 -0.00001 3.13538 D40 -0.00095 -0.00000 0.00024 -0.00049 -0.00025 -0.00120 D41 0.00083 0.00000 -0.00026 0.00036 0.00010 0.00093 D42 -3.13236 0.00000 -0.00026 0.00042 0.00016 -3.13219 D43 3.13760 0.00001 -0.00046 0.00078 0.00032 3.13792 D44 0.00442 0.00000 -0.00046 0.00085 0.00039 0.00480 D45 -0.00472 0.00001 -0.00001 0.00046 0.00045 -0.00427 D46 -3.14122 0.00001 0.00021 0.00000 0.00021 -3.14100 D47 0.00581 -0.00001 0.00048 -0.00071 -0.00023 0.00558 D48 -3.13349 -0.00000 -0.00034 0.00052 0.00018 -3.13331 D49 3.13883 -0.00001 0.00048 -0.00078 -0.00030 3.13853 D50 -0.00047 -0.00000 -0.00034 0.00045 0.00011 -0.00036 D51 -1.06734 0.00002 -0.00095 0.00099 0.00004 -1.06730 D52 1.07044 -0.00002 -0.00020 -0.00009 -0.00029 1.07015 D53 -3.14009 0.00000 -0.00055 0.00042 -0.00013 -3.14021 D54 3.12743 0.00003 -0.00167 0.00378 0.00211 3.12954 D55 -0.02195 0.00006 -0.00161 0.00440 0.00279 -0.01916 D56 -0.00653 -0.00000 -0.00033 -0.00028 -0.00061 -0.00714 D57 3.12728 0.00003 -0.00027 0.00034 0.00007 3.12735 D58 -3.12855 -0.00004 0.00176 -0.00424 -0.00248 -3.13102 D59 0.01291 0.00000 -0.00042 -0.00182 -0.00224 0.01067 D60 0.00536 -0.00001 0.00041 -0.00015 0.00026 0.00562 D61 -3.13637 0.00004 -0.00177 0.00227 0.00049 -3.13588 D62 0.00281 0.00001 0.00016 0.00038 0.00053 0.00334 D63 3.13795 0.00002 -0.00015 0.00085 0.00070 3.13865 D64 -3.13105 -0.00002 0.00010 -0.00025 -0.00014 -3.13119 D65 0.00409 -0.00001 -0.00020 0.00023 0.00003 0.00411 D66 0.00225 -0.00001 -0.00006 -0.00005 -0.00011 0.00215 D67 3.13996 -0.00001 0.00037 -0.00052 -0.00016 3.13981 D68 -3.13296 -0.00002 0.00023 -0.00051 -0.00028 -3.13324 D69 0.00475 -0.00002 0.00066 -0.00099 -0.00032 0.00442 D70 -0.00339 -0.00000 0.00014 -0.00037 -0.00023 -0.00362 D71 3.13786 -0.00002 0.00117 -0.00140 -0.00023 3.13763 D72 -3.14109 -0.00000 -0.00029 0.00010 -0.00018 -3.14128 D73 0.00015 -0.00002 0.00074 -0.00092 -0.00018 -0.00003 D74 -0.00189 0.00003 -0.00355 0.00489 0.00134 -0.00055 D75 3.13939 -0.00001 0.00154 -0.00119 0.00035 3.13974 D76 3.13591 0.00003 -0.00314 0.00443 0.00129 3.13720 D77 -0.00600 -0.00001 0.00196 -0.00166 0.00030 -0.00570 D78 -0.00051 0.00001 -0.00032 0.00047 0.00015 -0.00036 D79 3.14122 -0.00003 0.00186 -0.00194 -0.00008 3.14113 D80 3.14143 0.00002 -0.00136 0.00151 0.00015 3.14158 D81 -0.00002 -0.00002 0.00082 -0.00090 -0.00008 -0.00011 Item Value Threshold Converged? Maximum Force 0.000651 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.072487 0.001800 NO RMS Displacement 0.020673 0.001200 NO Predicted change in Energy=-5.551453D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002328 0.010755 -0.004144 2 6 0 0.021469 -0.147677 1.527732 3 6 0 1.427423 -0.093614 2.088982 4 6 0 2.133111 1.105192 2.165404 5 6 0 3.433456 1.154321 2.661917 6 6 0 4.053321 -0.021024 3.090937 7 6 0 3.356541 -1.230562 3.022050 8 6 0 2.060891 -1.258730 2.529983 9 1 0 1.531786 -2.204998 2.490739 10 1 0 3.841689 -2.136171 3.365142 11 8 0 5.320027 -0.088108 3.592397 12 6 0 6.077230 1.119291 3.685831 13 1 0 6.226441 1.568144 2.700731 14 1 0 5.590800 1.839178 4.348621 15 1 0 7.039327 0.833512 4.103977 16 1 0 3.946105 2.104681 2.708954 17 1 0 1.662228 2.026204 1.842319 18 8 0 -0.814580 0.892213 2.055617 19 1 0 -0.820872 0.814506 3.017571 20 1 0 -0.412224 -1.122610 1.778205 21 6 0 -1.367582 -0.168024 -0.607403 22 6 0 -1.897917 -1.450640 -0.792387 23 6 0 -3.160241 -1.634214 -1.331872 24 6 0 -3.901697 -0.514255 -1.695633 25 6 0 -3.402782 0.773606 -1.531587 26 6 0 -2.137988 0.935059 -0.988215 27 1 0 -1.742461 1.934618 -0.857759 28 1 0 -3.998199 1.625418 -1.825861 29 7 0 -5.232867 -0.696016 -2.267474 30 8 0 -5.655670 -1.842802 -2.409399 31 8 0 -5.875317 0.305252 -2.581610 32 1 0 -3.568524 -2.623579 -1.477182 33 1 0 -1.311858 -2.319277 -0.516236 34 1 0 0.687206 -0.730511 -0.421858 35 1 0 0.397571 0.998103 -0.252262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540166 0.000000 3 C 2.534357 1.514804 0.000000 4 C 3.231868 2.536798 1.393188 0.000000 5 C 4.493136 3.824034 2.431001 1.392780 0.000000 6 C 5.098145 4.326139 2.811498 2.410846 1.396326 7 C 4.685026 3.811605 2.425853 2.772430 2.413147 8 C 3.503010 2.529464 1.397591 2.392961 2.779238 9 H 3.670593 2.727822 2.151800 3.380059 3.864024 10 H 5.540946 4.682336 3.410177 3.855521 3.389472 11 O 6.420499 5.686924 4.172847 3.690082 2.443066 12 C 7.193692 6.552469 5.063771 4.227052 2.835343 13 H 6.962858 6.543825 5.115296 4.154064 2.823742 14 H 7.315785 6.551523 5.116186 4.154609 2.822788 15 H 8.189808 7.539901 6.034338 5.282313 3.896763 16 H 5.224825 4.676662 3.400091 2.140413 1.080834 17 H 3.197925 2.741681 2.146999 1.083687 2.137562 18 O 2.384727 1.434926 2.449397 2.957414 4.299083 19 H 3.233331 1.963404 2.596495 3.088155 4.282671 20 H 2.152472 1.096047 2.130661 3.404667 4.555724 21 C 1.507493 2.547288 3.884338 4.643748 5.957098 22 C 2.523477 3.280962 4.604530 5.615158 6.865973 23 C 3.804028 4.528842 5.926412 6.910490 8.197751 24 C 4.286978 5.090745 6.549791 7.345007 8.693495 25 C 3.809173 4.683342 6.098481 6.665119 8.028984 26 C 2.530550 3.487916 4.820732 5.311925 6.664272 27 H 2.733897 3.624633 4.779662 4.984729 6.307701 28 H 4.682948 5.527041 6.907853 7.334425 8.694342 29 N 5.747126 6.504791 7.981294 8.783644 10.140404 30 O 6.421360 7.113673 8.571190 9.501821 10.831122 31 O 6.424700 7.201661 8.677761 9.343927 10.717684 32 H 4.675525 5.296002 6.639106 7.725335 8.968411 33 H 2.723669 3.266712 4.386844 5.548513 6.684650 34 H 1.092254 2.140982 2.694045 3.486313 4.539180 35 H 1.092078 2.150034 2.780983 2.978033 4.211110 6 7 8 9 10 6 C 0.000000 7 C 1.397580 0.000000 8 C 2.411714 1.386230 0.000000 9 H 3.389413 2.135778 1.084857 0.000000 10 H 2.143321 1.083148 2.153749 2.470824 0.000000 11 O 1.364004 2.342172 3.622299 4.477236 2.536077 12 C 2.398005 3.655757 4.808529 5.756753 3.962135 13 H 2.720325 4.021483 5.037081 6.026648 4.455383 14 H 2.721390 4.021816 5.036342 6.023510 4.453091 15 H 3.266912 4.358197 5.624924 6.493696 4.426034 16 H 2.162412 3.401390 3.859870 4.944682 4.292587 17 H 3.386372 3.856033 3.379735 4.282585 4.939070 18 O 5.059876 4.778956 3.622143 3.909922 5.706734 19 H 4.945831 4.651139 3.583379 3.863930 5.528723 20 H 4.783079 3.970188 2.588435 2.336331 4.652037 21 C 6.563956 6.051385 4.773600 4.706813 6.840411 22 C 7.248534 6.496746 5.171764 4.807374 7.120259 23 C 8.613890 7.847804 6.505008 6.078920 8.446356 24 C 9.297141 8.686291 7.345919 7.064493 9.391596 25 C 8.808668 8.392899 7.104820 7.028596 9.215592 26 C 7.475685 7.138766 5.900933 5.952337 8.008789 27 H 7.280647 7.146405 6.011635 6.250564 8.098577 28 H 9.576671 9.260187 8.000266 7.992863 10.127187 29 N 10.742507 10.101620 8.748208 8.407030 10.777197 30 O 11.306505 10.540181 9.180629 8.706438 11.118958 31 O 11.439497 10.908113 9.568585 9.321763 11.650949 32 H 9.259239 8.374969 7.043471 6.475552 8.865491 33 H 6.861400 5.958080 4.666867 4.140202 6.454276 34 H 4.916689 4.385876 3.298393 3.372040 5.125234 35 H 5.057678 4.944044 3.949787 4.366962 5.896714 11 12 13 14 15 11 O 0.000000 12 C 1.428250 0.000000 13 H 2.088020 1.092774 0.000000 14 H 2.087972 1.092768 1.786908 0.000000 15 H 2.016703 1.087266 1.780329 1.780294 0.000000 16 H 2.734311 2.543025 2.342621 2.337524 3.623532 17 H 4.573028 4.869628 4.666769 4.663712 5.954059 18 O 6.399697 7.085635 7.102749 6.869025 8.116840 19 H 6.233440 6.937094 7.094574 6.628060 7.934946 20 H 6.100835 7.125881 7.222401 7.170462 8.047437 21 C 7.897393 8.689895 8.463286 8.775541 9.688978 22 C 8.554621 9.500630 9.344524 9.660940 10.443471 23 C 9.927427 10.866923 10.706390 10.996053 11.818178 24 C 10.638846 11.454589 11.235817 11.496919 12.456242 25 C 10.153086 10.826430 10.548258 10.798000 11.865952 26 C 8.811972 9.453595 9.163666 9.435751 10.495896 27 H 8.589181 9.080558 8.735018 8.994010 10.146480 28 H 10.914349 11.495616 11.181975 11.406963 12.554564 29 N 12.085992 12.909511 12.693511 12.936448 13.911923 30 O 12.631960 13.549419 13.376566 13.627578 14.517220 31 O 12.790966 13.520609 13.264636 13.485283 14.552119 32 H 10.542085 11.563146 11.444074 11.736668 12.475068 33 H 8.114239 9.169501 9.071211 9.413090 10.051306 34 H 6.163599 7.024759 6.761472 7.307941 7.954797 35 H 6.339703 6.912438 6.559028 6.988931 7.944611 16 17 18 19 20 16 H 0.000000 17 H 2.444035 0.000000 18 O 4.955910 2.732400 0.000000 19 H 4.948117 3.002534 0.965108 0.000000 20 H 5.502429 3.771272 2.073249 2.335688 0.000000 21 C 6.663233 4.471635 2.919177 3.795352 2.741363 22 C 7.684549 5.630698 3.843658 4.561435 2.987111 23 C 8.989314 6.835961 4.833223 5.512398 4.181617 24 C 9.372684 7.065995 5.057699 5.785445 4.961256 25 C 8.588369 6.213418 4.425030 5.230944 4.847040 26 C 7.214794 4.862525 3.319360 4.218488 3.855560 27 H 6.716408 4.346345 3.230376 4.137893 4.250233 28 H 9.160032 6.756967 5.073350 5.849086 5.779287 29 N 10.810285 8.476037 6.382229 7.048338 6.307781 30 O 11.574723 9.305801 7.131116 7.738769 6.748957 31 O 11.299926 8.907716 6.889082 7.560263 7.133875 32 H 9.815794 7.745988 5.694354 6.290693 4.776262 33 H 7.590746 5.769850 4.144319 4.748626 2.739674 34 H 5.334859 3.698195 3.320614 4.060917 2.490535 35 H 4.752411 2.653982 2.608990 3.494298 3.045651 21 22 23 24 25 21 C 0.000000 22 C 1.400206 0.000000 23 C 2.426561 1.384993 0.000000 24 C 2.779543 2.389100 1.391541 0.000000 25 C 2.425454 2.785373 2.428233 1.390832 0.000000 26 C 1.398333 2.405731 2.786443 2.389900 1.386011 27 H 2.150422 3.389456 3.869295 3.370655 2.135102 28 H 3.408991 3.865408 3.401676 2.145804 1.080139 29 N 4.239698 3.723872 2.459948 1.460155 2.459782 30 O 4.943659 4.109649 2.726121 2.313205 3.562534 31 O 4.943800 4.701508 3.563006 2.313380 2.726780 32 H 3.410338 2.153057 1.080116 2.146618 3.401661 33 H 2.153904 1.083631 2.133329 3.369917 3.868957 34 H 2.138450 2.709011 4.055571 4.767315 4.496873 35 H 2.145167 3.399609 4.555510 4.780612 4.016186 26 27 28 29 30 26 C 0.000000 27 H 1.082857 0.000000 28 H 2.153748 2.474102 0.000000 29 N 3.724941 4.592436 2.666174 0.000000 30 O 4.702165 5.655943 3.887965 1.230456 0.000000 31 O 4.111350 4.765186 2.416106 1.230431 2.166111 32 H 3.866448 4.949277 4.284877 2.666477 2.415537 33 H 3.390568 4.289251 4.948955 4.590874 4.762331 34 H 3.328152 3.632657 5.429055 6.201189 6.739405 35 H 2.640957 2.413177 4.710894 6.215541 7.026072 31 32 33 34 35 31 O 0.000000 32 H 3.888330 0.000000 33 H 5.655005 2.471549 0.000000 34 H 6.985989 4.775840 2.555258 0.000000 35 H 6.727185 5.508803 3.741235 1.760896 0.000000 Stoichiometry C15H15NO4 Framework group C1[X(C15H15NO4)] Deg. of freedom 99 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 0.115714 -0.150723 -0.678745 2 6 0 -0.659673 0.100889 0.627998 3 6 0 -2.155602 0.168330 0.399352 4 6 0 -2.901620 -0.977486 0.131888 5 6 0 -4.273725 -0.915605 -0.099053 6 6 0 -4.923819 0.319769 -0.068155 7 6 0 -4.188353 1.477286 0.201058 8 6 0 -2.824290 1.395084 0.433880 9 1 0 -2.270055 2.302533 0.648993 10 1 0 -4.702051 2.430373 0.231834 11 8 0 -6.259720 0.495635 -0.280164 12 6 0 -7.059315 -0.654511 -0.558930 13 1 0 -6.728733 -1.151940 -1.474045 14 1 0 -7.035980 -1.361862 0.273689 15 1 0 -8.072985 -0.284741 -0.692686 16 1 0 -4.818089 -1.827682 -0.299018 17 1 0 -2.411566 -1.943822 0.111429 18 8 0 -0.294772 -0.955142 1.528364 19 1 0 -0.767779 -0.819978 2.358683 20 1 0 -0.331089 1.060335 1.043707 21 6 0 1.612343 -0.094217 -0.507148 22 6 0 2.269431 1.139429 -0.423900 23 6 0 3.641841 1.211254 -0.252041 24 6 0 4.368208 0.027444 -0.166172 25 6 0 3.748241 -1.214647 -0.251408 26 6 0 2.373609 -1.264043 -0.421628 27 1 0 1.883715 -2.227373 -0.489295 28 1 0 4.336634 -2.118042 -0.185294 29 7 0 5.815952 0.091227 0.012778 30 8 0 6.347469 1.198840 0.081366 31 8 0 6.442199 -0.965186 0.088723 32 1 0 4.149329 2.162736 -0.190489 33 1 0 1.699634 2.057910 -0.501227 34 1 0 -0.199940 0.605071 -1.401349 35 1 0 -0.182054 -1.124785 -1.072663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5343771 0.1001957 0.0969694 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 670 symmetry adapted cartesian basis functions of A symmetry. There are 630 symmetry adapted basis functions of A symmetry. 630 basis functions, 960 primitive gaussians, 670 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1407.4672145867 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 35. 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= 630 RedAO= T EigKep= 1.03D-06 NBF= 630 NBsUse= 629 1.00D-06 EigRej= 9.21D-07 NBFU= 629 Initial guess from the checkpoint file: "/scratch/webmo-1704971/238651/Gau-121546.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.007005 0.000023 -0.000088 Ang= 0.80 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= 22325952. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1680 358. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 61. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2209 876. Error on total polarization charges = 0.01885 SCF Done: E(RB3LYP) = -936.472299566 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 0.000134969 -0.000115080 0.000132518 2 6 -0.000010815 -0.000017482 -0.000037947 3 6 -0.000010194 -0.000022720 -0.000069392 4 6 -0.000054624 0.000060393 0.000038699 5 6 0.000076775 0.000150738 -0.000001880 6 6 -0.000021185 -0.000017623 -0.000030664 7 6 -0.000029514 -0.000015193 -0.000000932 8 6 -0.000055357 -0.000146173 -0.000030309 9 1 0.000020599 0.000029933 -0.000012933 10 1 -0.000001128 -0.000060302 0.000010664 11 8 0.000087246 0.000113109 0.000016654 12 6 -0.000056814 -0.000167992 0.000008701 13 1 0.000018012 0.000043640 0.000040160 14 1 0.000050993 0.000031575 -0.000029076 15 1 0.000010391 0.000045198 -0.000004469 16 1 -0.000008222 -0.000031120 0.000007259 17 1 0.000038431 -0.000010493 -0.000018500 18 8 -0.000209223 -0.000013205 -0.000065484 19 1 0.000076988 0.000006721 0.000150085 20 1 0.000017004 0.000077448 0.000014825 21 6 0.000095589 -0.000015921 -0.000091450 22 6 0.000081300 -0.000167403 -0.000009914 23 6 -0.000254271 -0.000146151 -0.000148002 24 6 0.000745586 0.000113878 0.000288443 25 6 -0.000329959 0.000060443 -0.000122270 26 6 -0.000083511 0.000167465 0.000059550 27 1 -0.000023324 -0.000037237 -0.000044784 28 1 0.000078683 0.000059174 0.000016235 29 7 -0.000259249 0.000004366 0.000005325 30 8 -0.000049805 0.000241908 -0.000059242 31 8 0.000013436 -0.000270827 -0.000036546 32 1 0.000086051 -0.000030731 0.000048170 33 1 -0.000062245 0.000044128 0.000013232 34 1 -0.000117226 -0.000017344 -0.000000025 35 1 0.000004615 0.000052880 -0.000036702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000745586 RMS 0.000119892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307588 RMS 0.000072148 Search for a local minimum. Step number 8 out of a maximum of 186 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 3 4 5 6 7 8 DE= -8.58D-06 DEPred=-5.55D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 7.10D-02 DXNew= 8.2332D-01 2.1300D-01 Trust test= 1.55D+00 RLast= 7.10D-02 DXMaxT set to 4.90D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00108 0.00268 0.00542 0.00747 0.01179 Eigenvalues --- 0.01409 0.01507 0.01527 0.01800 0.01910 Eigenvalues --- 0.02129 0.02140 0.02149 0.02166 0.02180 Eigenvalues --- 0.02187 0.02191 0.02195 0.02202 0.02213 Eigenvalues --- 0.02225 0.02235 0.02237 0.02246 0.02254 Eigenvalues --- 0.02912 0.04179 0.05063 0.05407 0.05527 Eigenvalues --- 0.07821 0.09377 0.10119 0.10682 0.12788 Eigenvalues --- 0.15227 0.15989 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16040 Eigenvalues --- 0.16104 0.16518 0.17474 0.20568 0.21675 Eigenvalues --- 0.22023 0.22090 0.22965 0.23160 0.24003 Eigenvalues --- 0.24129 0.24881 0.25000 0.25000 0.25057 Eigenvalues --- 0.25367 0.25539 0.28326 0.29377 0.30981 Eigenvalues --- 0.31492 0.34000 0.34324 0.34342 0.34466 Eigenvalues --- 0.34682 0.35080 0.35376 0.35517 0.35557 Eigenvalues --- 0.35673 0.35774 0.35833 0.35940 0.35949 Eigenvalues --- 0.37416 0.41087 0.42011 0.42398 0.42555 Eigenvalues --- 0.42849 0.43616 0.46234 0.46367 0.46413 Eigenvalues --- 0.46762 0.47401 0.47733 0.47921 0.48527 Eigenvalues --- 0.52611 0.54890 0.86700 0.92591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.56817028D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.70174 -0.71547 -0.15105 0.20507 -0.12513 RFO-DIIS coefs: -0.05335 0.13937 -0.00118 Iteration 1 RMS(Cart)= 0.00573257 RMS(Int)= 0.00000852 Iteration 2 RMS(Cart)= 0.00001386 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 2.91049 -0.00001 0.00034 -0.00051 -0.00017 2.91032 R2 2.84875 -0.00001 0.00034 -0.00021 0.00013 2.84888 R3 2.06406 -0.00006 -0.00000 -0.00006 -0.00007 2.06399 R4 2.06373 0.00006 0.00017 0.00001 0.00018 2.06391 R5 2.86256 0.00003 -0.00031 0.00039 0.00008 2.86264 R6 2.71162 0.00010 -0.00029 0.00039 0.00009 2.71171 R7 2.07123 -0.00007 0.00018 -0.00031 -0.00013 2.07110 R8 2.63274 0.00012 0.00019 0.00005 0.00024 2.63298 R9 2.64106 0.00005 0.00004 0.00008 0.00012 2.64118 R10 2.63197 0.00008 -0.00002 0.00017 0.00014 2.63211 R11 2.04787 -0.00002 0.00004 -0.00008 -0.00004 2.04783 R12 2.63867 0.00007 -0.00012 0.00022 0.00010 2.63877 R13 2.04248 -0.00003 0.00006 -0.00013 -0.00007 2.04241 R14 2.64104 0.00014 0.00019 0.00009 0.00028 2.64132 R15 2.57759 0.00011 -0.00022 0.00033 0.00011 2.57770 R16 2.61959 0.00004 -0.00015 0.00015 0.00000 2.61960 R17 2.04685 0.00005 0.00000 0.00012 0.00012 2.04698 R18 2.05008 -0.00004 0.00004 -0.00010 -0.00006 2.05002 R19 2.69900 -0.00003 -0.00115 0.00058 -0.00057 2.69843 R20 2.06504 -0.00002 0.00018 -0.00013 0.00005 2.06510 R21 2.06503 -0.00002 0.00019 -0.00015 0.00004 2.06507 R22 2.05463 -0.00000 0.00011 -0.00008 0.00003 2.05467 R23 1.82379 0.00015 -0.00013 0.00031 0.00018 1.82397 R24 2.64601 0.00011 -0.00006 0.00027 0.00021 2.64621 R25 2.64247 0.00019 0.00008 0.00024 0.00033 2.64279 R26 2.61726 -0.00001 0.00007 -0.00007 0.00000 2.61726 R27 2.04777 -0.00007 -0.00005 -0.00010 -0.00015 2.04762 R28 2.62963 0.00001 -0.00023 0.00009 -0.00014 2.62949 R29 2.04112 -0.00001 0.00003 -0.00003 -0.00000 2.04112 R30 2.62829 -0.00004 -0.00033 0.00004 -0.00029 2.62801 R31 2.75929 0.00031 0.00252 -0.00085 0.00167 2.76097 R32 2.61918 -0.00002 0.00013 -0.00008 0.00005 2.61923 R33 2.04117 -0.00000 0.00004 -0.00002 0.00003 2.04119 R34 2.04630 -0.00005 -0.00009 -0.00004 -0.00012 2.04618 R35 2.32522 -0.00020 -0.00089 0.00038 -0.00051 2.32472 R36 2.32518 -0.00022 -0.00095 0.00040 -0.00055 2.32463 A1 1.97917 0.00019 0.00124 0.00004 0.00128 1.98045 A2 1.87839 -0.00004 0.00026 -0.00036 -0.00010 1.87829 A3 1.89071 -0.00003 -0.00017 0.00033 0.00016 1.89086 A4 1.91376 -0.00011 -0.00066 -0.00033 -0.00099 1.91277 A5 1.92324 -0.00007 -0.00005 -0.00028 -0.00033 1.92291 A6 1.87523 0.00005 -0.00070 0.00063 -0.00007 1.87516 A7 1.95668 -0.00020 -0.00006 -0.00077 -0.00083 1.95585 A8 1.85888 0.00015 0.00049 0.00036 0.00085 1.85973 A9 1.89007 0.00004 0.00030 -0.00013 0.00017 1.89024 A10 1.95909 0.00006 -0.00048 0.00103 0.00055 1.95964 A11 1.89055 0.00003 -0.00021 -0.00007 -0.00028 1.89027 A12 1.90711 -0.00009 0.00000 -0.00046 -0.00046 1.90664 A13 2.11901 0.00005 -0.00025 0.00036 0.00010 2.11912 A14 2.10348 -0.00007 0.00019 -0.00034 -0.00015 2.10333 A15 2.06060 0.00001 0.00006 -0.00002 0.00004 2.06063 A16 2.12095 0.00002 -0.00002 0.00008 0.00006 2.12101 A17 2.08847 0.00001 -0.00019 0.00019 0.00000 2.08847 A18 2.07372 -0.00003 0.00020 -0.00026 -0.00006 2.07366 A19 2.08783 -0.00004 -0.00006 -0.00006 -0.00012 2.08771 A20 2.08215 0.00003 0.00025 -0.00006 0.00019 2.08234 A21 2.11320 0.00001 -0.00019 0.00012 -0.00007 2.11314 A22 2.08520 0.00001 0.00007 -0.00004 0.00003 2.08523 A23 2.17319 -0.00002 -0.00034 0.00026 -0.00008 2.17311 A24 2.02479 0.00001 0.00027 -0.00022 0.00005 2.02484 A25 2.09563 0.00002 0.00003 0.00005 0.00008 2.09571 A26 2.07679 0.00002 -0.00040 0.00037 -0.00003 2.07676 A27 2.11074 -0.00004 0.00037 -0.00042 -0.00005 2.11069 A28 2.11614 -0.00002 -0.00009 -0.00001 -0.00009 2.11604 A29 2.08827 0.00001 -0.00005 0.00005 0.00000 2.08827 A30 2.07878 0.00002 0.00013 -0.00004 0.00009 2.07887 A31 2.06555 0.00015 0.00021 0.00047 0.00067 2.06623 A32 1.93976 0.00006 0.00046 0.00003 0.00049 1.94025 A33 1.93970 0.00007 0.00041 0.00016 0.00058 1.94027 A34 1.84636 0.00004 0.00078 -0.00032 0.00046 1.84682 A35 1.91447 -0.00007 -0.00072 0.00007 -0.00066 1.91382 A36 1.91116 -0.00005 -0.00046 0.00004 -0.00042 1.91073 A37 1.91111 -0.00005 -0.00044 0.00000 -0.00044 1.91067 A38 1.88823 -0.00006 -0.00007 -0.00020 -0.00026 1.88797 A39 2.10098 -0.00007 -0.00014 -0.00004 -0.00017 2.10080 A40 2.11308 0.00000 0.00011 -0.00024 -0.00013 2.11295 A41 2.06912 0.00007 0.00004 0.00026 0.00031 2.06943 A42 2.11541 -0.00005 0.00005 -0.00018 -0.00013 2.11528 A43 2.08952 0.00004 -0.00001 0.00024 0.00024 2.08975 A44 2.07824 0.00001 -0.00004 -0.00007 -0.00011 2.07813 A45 2.07235 -0.00012 -0.00022 -0.00038 -0.00060 2.07175 A46 2.11569 -0.00004 0.00051 -0.00060 -0.00009 2.11560 A47 2.09513 0.00017 -0.00029 0.00098 0.00069 2.09582 A48 2.12149 0.00028 0.00033 0.00083 0.00116 2.12265 A49 2.08054 -0.00013 -0.00016 -0.00038 -0.00054 2.07999 A50 2.08115 -0.00015 -0.00017 -0.00045 -0.00062 2.08053 A51 2.07310 -0.00015 -0.00005 -0.00060 -0.00066 2.07244 A52 2.09480 0.00018 -0.00026 0.00100 0.00075 2.09555 A53 2.11528 -0.00003 0.00031 -0.00040 -0.00009 2.11519 A54 2.11488 -0.00002 -0.00015 0.00007 -0.00008 2.11480 A55 2.08762 0.00003 0.00011 0.00001 0.00012 2.08774 A56 2.08068 -0.00001 0.00004 -0.00008 -0.00003 2.08065 A57 2.06513 0.00011 0.00028 -0.00015 0.00013 2.06527 A58 2.06542 0.00013 0.00028 -0.00007 0.00021 2.06563 A59 2.15263 -0.00024 -0.00056 0.00022 -0.00034 2.15229 D1 3.04686 -0.00004 0.00359 -0.00081 0.00278 3.04965 D2 -1.08722 0.00001 0.00328 0.00025 0.00353 -1.08369 D3 0.96210 0.00001 0.00369 -0.00016 0.00352 0.96562 D4 0.92697 -0.00000 0.00345 -0.00017 0.00328 0.93026 D5 3.07607 0.00005 0.00314 0.00089 0.00403 3.08010 D6 -1.15779 0.00005 0.00355 0.00047 0.00402 -1.15377 D7 -1.09560 -0.00002 0.00423 -0.00089 0.00334 -1.09226 D8 1.05350 0.00003 0.00392 0.00017 0.00409 1.05759 D9 3.10282 0.00003 0.00433 -0.00025 0.00408 3.10690 D10 -1.36869 0.00001 0.00093 0.00111 0.00204 -1.36665 D11 1.76786 0.00001 0.00315 -0.00046 0.00269 1.77055 D12 0.73126 0.00002 0.00162 0.00045 0.00206 0.73333 D13 -2.41537 0.00002 0.00384 -0.00112 0.00271 -2.41266 D14 2.79188 -0.00003 0.00032 0.00086 0.00118 2.79306 D15 -0.35476 -0.00003 0.00254 -0.00071 0.00183 -0.35293 D16 1.28381 0.00006 0.00356 0.00052 0.00408 1.28789 D17 -1.84237 0.00007 0.00349 0.00106 0.00455 -1.83782 D18 -0.80771 -0.00004 0.00331 -0.00013 0.00318 -0.80453 D19 2.34929 -0.00003 0.00324 0.00041 0.00365 2.35294 D20 -2.91489 0.00001 0.00375 -0.00015 0.00360 -2.91129 D21 0.24211 0.00002 0.00368 0.00039 0.00407 0.24618 D22 3.14026 0.00011 0.00477 0.00144 0.00621 -3.13671 D23 -0.99533 -0.00000 0.00473 0.00137 0.00610 -0.98923 D24 1.10227 0.00002 0.00416 0.00163 0.00579 1.10806 D25 -3.12408 0.00001 -0.00004 0.00041 0.00037 -3.12371 D26 0.02859 -0.00001 0.00010 -0.00035 -0.00025 0.02833 D27 0.00247 0.00000 0.00003 -0.00012 -0.00009 0.00238 D28 -3.12805 -0.00002 0.00017 -0.00088 -0.00072 -3.12876 D29 3.11948 -0.00000 0.00020 -0.00039 -0.00019 3.11929 D30 -0.02483 0.00000 -0.00009 -0.00010 -0.00019 -0.02502 D31 -0.00721 0.00000 0.00014 0.00013 0.00027 -0.00694 D32 3.13166 0.00001 -0.00015 0.00042 0.00027 3.13193 D33 0.00386 -0.00000 -0.00014 0.00015 0.00002 0.00387 D34 -3.13709 -0.00000 -0.00008 -0.00002 -0.00010 -3.13718 D35 3.13446 0.00002 -0.00027 0.00091 0.00064 3.13510 D36 -0.00648 0.00002 -0.00021 0.00074 0.00052 -0.00595 D37 -0.00555 0.00000 0.00008 -0.00019 -0.00011 -0.00566 D38 3.14106 0.00000 -0.00014 0.00002 -0.00012 3.14094 D39 3.13538 0.00000 0.00001 -0.00001 0.00000 3.13538 D40 -0.00120 0.00000 -0.00020 0.00020 0.00000 -0.00120 D41 0.00093 0.00000 0.00009 0.00020 0.00029 0.00122 D42 -3.13219 -0.00000 0.00014 -0.00006 0.00008 -3.13211 D43 3.13792 0.00000 0.00028 0.00001 0.00029 3.13821 D44 0.00480 -0.00000 0.00034 -0.00025 0.00009 0.00489 D45 -0.00427 -0.00000 0.00031 -0.00046 -0.00015 -0.00443 D46 -3.14100 -0.00000 0.00011 -0.00026 -0.00016 -3.14116 D47 0.00558 -0.00001 -0.00020 -0.00017 -0.00037 0.00521 D48 -3.13331 -0.00001 0.00009 -0.00046 -0.00037 -3.13368 D49 3.13853 -0.00000 -0.00026 0.00010 -0.00016 3.13837 D50 -0.00036 -0.00001 0.00003 -0.00019 -0.00016 -0.00052 D51 -1.06730 0.00000 0.00007 0.00003 0.00010 -1.06720 D52 1.07015 -0.00000 -0.00024 0.00025 0.00001 1.07015 D53 -3.14021 0.00000 -0.00009 0.00016 0.00007 -3.14015 D54 3.12954 0.00001 0.00148 -0.00035 0.00112 3.13066 D55 -0.01916 0.00002 0.00228 -0.00068 0.00160 -0.01756 D56 -0.00714 0.00001 -0.00069 0.00118 0.00049 -0.00665 D57 3.12735 0.00002 0.00012 0.00085 0.00097 3.12832 D58 -3.13102 -0.00001 -0.00182 0.00049 -0.00133 -3.13236 D59 0.01067 0.00001 -0.00201 0.00156 -0.00045 0.01022 D60 0.00562 -0.00001 0.00036 -0.00105 -0.00070 0.00492 D61 -3.13588 0.00002 0.00017 0.00002 0.00019 -3.13569 D62 0.00334 -0.00000 0.00059 -0.00062 -0.00003 0.00331 D63 3.13865 0.00001 0.00073 -0.00047 0.00026 3.13891 D64 -3.13119 -0.00002 -0.00021 -0.00030 -0.00051 -3.13170 D65 0.00411 -0.00001 -0.00007 -0.00015 -0.00022 0.00390 D66 0.00215 -0.00000 -0.00015 -0.00008 -0.00023 0.00191 D67 3.13981 -0.00000 -0.00022 0.00006 -0.00016 3.13965 D68 -3.13324 -0.00001 -0.00030 -0.00022 -0.00052 -3.13376 D69 0.00442 -0.00001 -0.00036 -0.00008 -0.00045 0.00398 D70 -0.00362 -0.00000 -0.00017 0.00020 0.00003 -0.00358 D71 3.13763 -0.00001 -0.00024 -0.00009 -0.00033 3.13729 D72 -3.14128 -0.00000 -0.00010 0.00006 -0.00004 -3.14132 D73 -0.00003 -0.00001 -0.00017 -0.00023 -0.00041 -0.00044 D74 -0.00055 -0.00003 0.00093 0.00074 0.00167 0.00112 D75 3.13974 0.00005 0.00138 0.00101 0.00238 -3.14107 D76 3.13720 -0.00003 0.00087 0.00088 0.00175 3.13895 D77 -0.00570 0.00005 0.00131 0.00115 0.00246 -0.00324 D78 -0.00036 0.00001 0.00006 0.00038 0.00044 0.00008 D79 3.14113 -0.00002 0.00024 -0.00069 -0.00044 3.14069 D80 3.14158 0.00002 0.00013 0.00068 0.00081 -3.14079 D81 -0.00011 -0.00001 0.00032 -0.00039 -0.00007 -0.00018 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.020587 0.001800 NO RMS Displacement 0.005731 0.001200 NO Predicted change in Energy=-2.446605D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001016 0.005921 -0.001044 2 6 0 0.020605 -0.151225 1.530867 3 6 0 1.427124 -0.095364 2.090638 4 6 0 2.130164 1.104969 2.169772 5 6 0 3.431198 1.155701 2.664527 6 6 0 4.054431 -0.019601 3.088932 7 6 0 3.360255 -1.230651 3.017383 8 6 0 2.064015 -1.260449 2.526964 9 1 0 1.537159 -2.207828 2.485296 10 1 0 3.848053 -2.136223 3.357003 11 8 0 5.322139 -0.085253 3.588201 12 6 0 6.077307 1.122853 3.684323 13 1 0 6.224493 1.575546 2.700645 14 1 0 5.591126 1.840239 4.350036 15 1 0 7.040693 0.837822 4.100049 16 1 0 3.941801 2.107009 2.713741 17 1 0 1.656853 2.025771 1.849724 18 8 0 -0.816820 0.887416 2.059165 19 1 0 -0.817705 0.813109 3.021504 20 1 0 -0.411465 -1.126541 1.782353 21 6 0 -1.368860 -0.170425 -0.605265 22 6 0 -1.902544 -1.452165 -0.787507 23 6 0 -3.164316 -1.633561 -1.329016 24 6 0 -3.901041 -0.512037 -1.697263 25 6 0 -3.399457 0.774976 -1.536010 26 6 0 -2.135349 0.934138 -0.990300 27 1 0 -1.737004 1.932799 -0.862111 28 1 0 -3.991479 1.627810 -1.834198 29 7 0 -5.232322 -0.691550 -2.271813 30 8 0 -5.659004 -1.837087 -2.409814 31 8 0 -5.870121 0.310258 -2.592504 32 1 0 -3.575271 -2.622157 -1.471994 33 1 0 -1.319950 -2.321722 -0.507259 34 1 0 0.683866 -0.737378 -0.418370 35 1 0 0.398585 0.992122 -0.250424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540075 0.000000 3 C 2.533609 1.514846 0.000000 4 C 3.233206 2.537018 1.393315 0.000000 5 C 4.493708 3.824314 2.431219 1.392855 0.000000 6 C 5.096938 4.326273 2.811596 2.410875 1.396379 7 C 4.682360 3.811581 2.425846 2.772488 2.413341 8 C 3.500069 2.529448 1.397653 2.393149 2.779549 9 H 3.666376 2.727726 2.151829 3.380213 3.864302 10 H 5.537594 4.682344 3.410232 3.855643 3.389698 11 O 6.419139 5.687112 4.173002 3.690160 2.443113 12 C 7.193801 6.553189 5.064394 4.227780 2.836011 13 H 6.963800 6.545100 5.116522 4.155333 2.824902 14 H 7.317510 6.553193 5.117651 4.156012 2.823973 15 H 8.189510 7.540593 6.034959 5.283051 3.897464 16 H 5.226320 4.677028 3.400339 2.140564 1.080798 17 H 3.201083 2.741949 2.147098 1.083665 2.137575 18 O 2.385446 1.434975 2.449924 2.957072 4.299313 19 H 3.233830 1.963340 2.594435 3.082298 4.277613 20 H 2.152468 1.095980 2.130440 3.404352 4.555537 21 C 1.507562 2.548341 3.884720 4.644419 5.957408 22 C 2.523505 3.281129 4.605574 5.616686 6.867773 23 C 3.804042 4.529898 5.928018 6.911771 8.199340 24 C 4.286197 5.092182 6.550660 7.344665 8.693002 25 C 3.809302 4.686193 6.099668 6.664715 8.027908 26 C 2.530666 3.490334 4.821127 5.311293 6.662829 27 H 2.734046 3.627491 4.779527 4.983232 6.304868 28 H 4.683054 5.530411 6.909046 7.333461 8.692384 29 N 5.747233 6.507347 7.983397 8.784154 10.140826 30 O 6.421423 7.115410 8.573265 9.502602 10.832243 31 O 6.424837 7.205262 8.680214 9.344270 10.717540 32 H 4.675502 5.296509 6.640857 7.726960 8.970709 33 H 2.723807 3.265287 4.387727 5.550854 6.687757 34 H 1.092217 2.140798 2.694390 3.490630 4.542668 35 H 1.092174 2.150141 2.778684 2.977994 4.209565 6 7 8 9 10 6 C 0.000000 7 C 1.397727 0.000000 8 C 2.411901 1.386231 0.000000 9 H 3.389597 2.135806 1.084823 0.000000 10 H 2.143488 1.083213 2.153773 2.470876 0.000000 11 O 1.364062 2.342384 3.622525 4.477477 2.536308 12 C 2.398274 3.655976 4.808963 5.757087 3.962107 13 H 2.721108 4.022303 5.038116 6.027553 4.455951 14 H 2.722283 4.022825 5.037695 6.024845 4.453838 15 H 3.267307 4.358483 5.625359 6.494020 4.426060 16 H 2.162389 3.401524 3.860147 4.944928 4.292737 17 H 3.386380 3.856072 3.379893 4.282714 4.939174 18 O 5.060848 4.780412 3.623722 3.911948 5.708573 19 H 4.943244 4.651056 3.584483 3.867682 5.529956 20 H 4.782959 3.970140 2.588509 2.336760 4.652147 21 C 6.563682 6.050800 4.773221 4.706116 6.839599 22 C 7.250142 6.497946 5.172626 4.807684 7.121394 23 C 8.615883 7.850066 6.507168 6.081335 8.448950 24 C 9.297295 8.687388 7.347523 7.067073 9.393191 25 C 8.808058 8.393428 7.106352 7.031231 9.216455 26 C 7.474164 7.137891 5.901018 5.953069 8.007949 27 H 7.277591 7.144224 6.010857 6.250606 8.096340 28 H 9.575377 9.260487 8.001923 7.995998 10.127920 29 N 10.743970 10.104385 8.751482 8.411603 10.780717 30 O 11.308858 10.543683 9.184188 8.711160 11.123389 31 O 11.440465 10.910777 9.572177 9.326983 11.654390 32 H 9.262165 8.378085 7.046095 6.478330 8.869108 33 H 6.864132 5.959685 4.667335 4.139013 6.455631 34 H 4.917020 4.383010 3.294451 3.364760 5.120770 35 H 5.053720 4.938701 3.944821 4.361215 5.890577 11 12 13 14 15 11 O 0.000000 12 C 1.427949 0.000000 13 H 2.088122 1.092802 0.000000 14 H 2.088126 1.092789 1.786535 0.000000 15 H 2.016800 1.087282 1.780098 1.780050 0.000000 16 H 2.734232 2.543811 2.343780 2.338568 3.624336 17 H 4.573079 4.870465 4.667987 4.665243 5.954907 18 O 6.400848 7.086998 7.103879 6.871516 8.118384 19 H 6.231042 6.933719 7.090614 6.625187 7.932105 20 H 6.100786 7.126109 7.223605 7.171184 8.047676 21 C 7.896954 8.690140 8.463833 8.777197 9.689021 22 C 8.556361 9.502947 9.347885 9.663817 10.445751 23 C 9.929562 10.869176 10.709167 10.998940 11.820520 24 C 10.638859 11.454334 11.235036 11.498011 12.456022 25 C 10.152033 10.825061 10.545642 10.798653 11.864478 26 C 8.809992 9.451742 9.160864 9.436028 10.493839 27 H 8.585413 9.076868 8.729621 8.993138 10.142483 28 H 10.912400 11.493020 11.177370 11.406849 12.551820 29 N 12.087349 12.910280 12.693450 12.938542 13.912817 30 O 12.634501 13.551411 13.378354 13.630250 14.519495 31 O 12.791569 13.520351 13.262656 13.487026 14.551896 32 H 10.545395 11.566545 11.448449 11.740181 12.478694 33 H 8.117384 9.173541 9.077332 9.416910 10.055364 34 H 6.163721 7.027215 6.765827 7.311841 7.956545 35 H 6.335390 6.909935 6.556706 6.988992 7.941537 16 17 18 19 20 16 H 0.000000 17 H 2.444201 0.000000 18 O 4.955840 2.731075 0.000000 19 H 4.941841 2.994504 0.965204 0.000000 20 H 5.502205 3.770882 2.072910 2.337256 0.000000 21 C 6.663755 4.472716 2.919412 3.797969 2.744355 22 C 7.686535 5.632080 3.841351 4.562555 2.988901 23 C 8.990698 6.836576 4.831753 5.515415 4.185197 24 C 9.371581 7.064826 5.057830 5.790487 4.966133 25 C 8.586546 6.212403 4.428086 5.238113 4.853390 26 C 7.212995 4.861912 3.322641 4.224382 3.860800 27 H 6.713114 4.345222 3.236266 4.145031 4.255561 28 H 9.156982 6.755243 5.077886 5.857851 5.786397 29 N 10.809820 8.475354 6.383351 7.054931 6.313964 30 O 11.575067 9.305219 7.130318 7.743444 6.753947 31 O 11.298600 8.906835 6.892531 7.569468 7.141476 32 H 9.817931 7.746752 5.691682 6.292595 4.778840 33 H 7.594374 5.772124 4.139835 4.746744 2.737905 34 H 5.339925 3.704855 3.321174 4.060968 2.488852 35 H 4.752223 2.657497 2.611968 3.495271 3.045833 21 22 23 24 25 21 C 0.000000 22 C 1.400316 0.000000 23 C 2.426570 1.384993 0.000000 24 C 2.778686 2.388616 1.391469 0.000000 25 C 2.425571 2.785886 2.428824 1.390680 0.000000 26 C 1.398505 2.406192 2.786858 2.389328 1.386038 27 H 2.150594 3.389830 3.869644 3.370128 2.135052 28 H 3.409114 3.865935 3.402345 2.146131 1.080154 29 N 4.239727 3.724127 2.460264 1.461041 2.459979 30 O 4.943631 4.109871 2.726356 2.313854 3.562578 31 O 4.943837 4.701682 3.563175 2.314066 2.726962 32 H 3.410345 2.153003 1.080115 2.146970 3.402282 33 H 2.154083 1.083552 2.133199 3.369436 3.869395 34 H 2.137768 2.708634 4.054741 4.765262 4.495538 35 H 2.145062 3.399734 4.555419 4.779396 4.015596 26 27 28 29 30 26 C 0.000000 27 H 1.082791 0.000000 28 H 2.153733 2.473991 0.000000 29 N 3.725101 4.592572 2.666576 0.000000 30 O 4.702218 5.655927 3.888122 1.230186 0.000000 31 O 4.111545 4.765454 2.416664 1.230142 2.165419 32 H 3.866864 4.949627 4.285632 2.666978 2.416151 33 H 3.390992 4.289616 4.949408 4.591053 4.762560 34 H 3.327017 3.631441 5.427480 6.199890 6.738487 35 H 2.640379 2.412421 4.710107 6.215133 7.025794 31 32 33 34 35 31 O 0.000000 32 H 3.888565 0.000000 33 H 5.655053 2.471326 0.000000 34 H 6.984207 4.775224 2.556037 0.000000 35 H 6.726586 5.508791 3.741776 1.760898 0.000000 Stoichiometry C15H15NO4 Framework group C1[X(C15H15NO4)] Deg. of freedom 99 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 0.115546 -0.146326 -0.674797 2 6 0 -0.660569 0.105782 0.631311 3 6 0 -2.156368 0.170815 0.400845 4 6 0 -2.901390 -0.977016 0.138636 5 6 0 -4.273314 -0.917344 -0.094407 6 6 0 -4.924177 0.317851 -0.071051 7 6 0 -4.189697 1.477368 0.192956 8 6 0 -2.825840 1.397402 0.427762 9 1 0 -2.272393 2.306342 0.638397 10 1 0 -4.704078 2.430330 0.217962 11 8 0 -6.259954 0.491702 -0.285857 12 6 0 -7.058996 -0.659631 -0.559718 13 1 0 -6.727512 -1.162180 -1.471738 14 1 0 -7.037141 -1.363097 0.276252 15 1 0 -8.072656 -0.291028 -0.696864 16 1 0 -4.816928 -1.830728 -0.290206 17 1 0 -2.410610 -1.943057 0.123471 18 8 0 -0.294546 -0.947714 1.534265 19 1 0 -0.772812 -0.814468 2.361989 20 1 0 -0.334065 1.066419 1.045732 21 6 0 1.612394 -0.091821 -0.503869 22 6 0 2.270699 1.141137 -0.418220 23 6 0 3.643438 1.211162 -0.248253 24 6 0 4.368043 0.026045 -0.166821 25 6 0 3.747467 -1.215427 -0.254141 26 6 0 2.372471 -1.262899 -0.422165 27 1 0 1.881533 -2.225474 -0.491920 28 1 0 4.334964 -2.119686 -0.191725 29 7 0 5.817025 0.087898 0.010005 30 8 0 6.349610 1.194452 0.082456 31 8 0 6.442690 -0.968963 0.079554 32 1 0 4.151825 2.162026 -0.184614 33 1 0 1.701757 2.060373 -0.491672 34 1 0 -0.198411 0.610307 -1.397206 35 1 0 -0.183284 -1.119791 -1.069652 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5341891 0.1001722 0.0969512 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 670 symmetry adapted cartesian basis functions of A symmetry. There are 630 symmetry adapted basis functions of A symmetry. 630 basis functions, 960 primitive gaussians, 670 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1407.3799437721 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 35. 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= 630 RedAO= T EigKep= 1.03D-06 NBF= 630 NBsUse= 629 1.00D-06 EigRej= 9.20D-07 NBFU= 629 Initial guess from the checkpoint file: "/scratch/webmo-1704971/238651/Gau-121546.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000736 0.000011 0.000009 Ang= 0.08 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= 22211523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 633. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1526 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 74. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 2196 893. Error on total polarization charges = 0.01885 SCF Done: E(RB3LYP) = -936.472303143 A.U. after 11 cycles NFock= 11 Conv=0.36D-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 0.000087281 0.000005062 0.000023422 2 6 -0.000034138 -0.000065769 -0.000018006 3 6 0.000048156 0.000072364 -0.000020591 4 6 -0.000051555 -0.000027194 0.000018000 5 6 0.000047443 0.000025497 0.000004491 6 6 -0.000050568 0.000012465 -0.000029430 7 6 0.000054496 0.000020089 -0.000001390 8 6 -0.000042152 -0.000049449 -0.000008270 9 1 0.000012106 0.000010776 0.000000634 10 1 -0.000014579 -0.000021971 -0.000006877 11 8 0.000015071 -0.000051621 0.000025932 12 6 0.000018480 0.000068648 -0.000010236 13 1 -0.000009110 -0.000004401 0.000009043 14 1 -0.000001044 -0.000009573 -0.000008503 15 1 -0.000009579 -0.000010069 -0.000003263 16 1 -0.000000245 -0.000002865 0.000003921 17 1 0.000014758 0.000002347 -0.000003933 18 8 -0.000083725 -0.000005930 -0.000051558 19 1 0.000050336 0.000004955 0.000058105 20 1 -0.000008079 0.000023872 -0.000005320 21 6 0.000024249 0.000015814 -0.000016556 22 6 0.000055975 -0.000031255 0.000010947 23 6 -0.000162720 -0.000022034 -0.000068106 24 6 0.000128162 0.000005147 0.000057911 25 6 -0.000157042 0.000014886 -0.000060271 26 6 0.000005272 0.000001370 0.000036565 27 1 0.000008094 -0.000001657 -0.000013853 28 1 0.000041428 0.000007465 0.000023515 29 7 0.000136423 0.000017640 0.000051265 30 8 -0.000055665 -0.000093595 -0.000009902 31 8 -0.000067098 0.000075960 -0.000035959 32 1 0.000047084 0.000001341 0.000018214 33 1 0.000000904 0.000020376 0.000004387 34 1 -0.000034040 -0.000013286 0.000034238 35 1 -0.000014380 0.000004597 -0.000008563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162720 RMS 0.000044380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107003 RMS 0.000022778 Search for a local minimum. Step number 9 out of a maximum of 186 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 3 4 5 6 7 8 9 DE= -3.58D-06 DEPred=-2.45D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 8.2332D-01 5.9476D-02 Trust test= 1.46D+00 RLast= 1.98D-02 DXMaxT set to 4.90D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00098 0.00256 0.00463 0.00733 0.00999 Eigenvalues --- 0.01411 0.01506 0.01547 0.01801 0.02067 Eigenvalues --- 0.02130 0.02140 0.02150 0.02166 0.02181 Eigenvalues --- 0.02187 0.02190 0.02196 0.02202 0.02215 Eigenvalues --- 0.02225 0.02235 0.02236 0.02253 0.02258 Eigenvalues --- 0.03153 0.04308 0.05141 0.05456 0.05576 Eigenvalues --- 0.07829 0.09423 0.10114 0.10677 0.12918 Eigenvalues --- 0.15769 0.15902 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.16043 Eigenvalues --- 0.16072 0.16230 0.17473 0.19338 0.21482 Eigenvalues --- 0.21995 0.22060 0.22952 0.22969 0.23876 Eigenvalues --- 0.24107 0.24979 0.25000 0.25000 0.25044 Eigenvalues --- 0.25236 0.25910 0.28192 0.29348 0.30940 Eigenvalues --- 0.31491 0.33955 0.34333 0.34342 0.34471 Eigenvalues --- 0.34673 0.35078 0.35365 0.35512 0.35550 Eigenvalues --- 0.35668 0.35756 0.35894 0.35940 0.35994 Eigenvalues --- 0.38584 0.41174 0.41859 0.42429 0.42546 Eigenvalues --- 0.42855 0.43461 0.46241 0.46263 0.46415 Eigenvalues --- 0.46798 0.47340 0.47751 0.47840 0.49689 Eigenvalues --- 0.52483 0.54618 0.92575 0.92872 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.15823038D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.51437 -0.50449 -0.07013 0.03277 0.04134 RFO-DIIS coefs: 0.08237 -0.17942 0.07271 0.01048 Iteration 1 RMS(Cart)= 0.00178209 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000214 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 2.91032 -0.00004 -0.00001 -0.00012 -0.00013 2.91019 R2 2.84888 -0.00001 0.00008 -0.00008 0.00001 2.84889 R3 2.06399 -0.00002 -0.00004 -0.00004 -0.00008 2.06391 R4 2.06391 0.00000 0.00011 -0.00007 0.00003 2.06394 R5 2.86264 0.00002 0.00004 0.00003 0.00007 2.86272 R6 2.71171 0.00002 0.00000 0.00000 0.00001 2.71172 R7 2.07110 -0.00002 -0.00004 -0.00001 -0.00005 2.07105 R8 2.63298 -0.00001 0.00010 -0.00011 -0.00001 2.63297 R9 2.64118 0.00002 0.00006 -0.00001 0.00005 2.64123 R10 2.63211 0.00003 0.00007 0.00000 0.00007 2.63219 R11 2.04783 -0.00000 -0.00001 -0.00001 -0.00002 2.04781 R12 2.63877 -0.00000 0.00003 -0.00007 -0.00003 2.63874 R13 2.04241 -0.00000 -0.00003 0.00003 -0.00000 2.04241 R14 2.64132 -0.00000 0.00013 -0.00008 0.00004 2.64136 R15 2.57770 0.00002 0.00004 -0.00002 0.00002 2.57773 R16 2.61960 0.00002 -0.00002 0.00004 0.00001 2.61961 R17 2.04698 0.00001 0.00005 -0.00002 0.00003 2.04701 R18 2.05002 -0.00002 -0.00002 -0.00001 -0.00004 2.04998 R19 2.69843 0.00003 -0.00039 0.00032 -0.00008 2.69836 R20 2.06510 -0.00001 0.00005 -0.00005 -0.00001 2.06509 R21 2.06507 -0.00001 0.00004 -0.00005 -0.00001 2.06507 R22 2.05467 -0.00001 0.00003 -0.00003 -0.00000 2.05466 R23 1.82397 0.00006 0.00008 0.00004 0.00012 1.82409 R24 2.64621 0.00001 0.00005 -0.00004 0.00001 2.64622 R25 2.64279 0.00002 0.00016 -0.00008 0.00008 2.64287 R26 2.61726 0.00005 0.00007 0.00006 0.00013 2.61739 R27 2.04762 -0.00001 -0.00006 0.00001 -0.00005 2.04757 R28 2.62949 -0.00003 -0.00012 0.00001 -0.00011 2.62938 R29 2.04112 -0.00002 -0.00001 -0.00004 -0.00006 2.04106 R30 2.62801 -0.00002 -0.00014 0.00005 -0.00009 2.62792 R31 2.76097 -0.00001 0.00112 -0.00074 0.00038 2.76134 R32 2.61923 0.00004 0.00004 0.00005 0.00009 2.61932 R33 2.04119 -0.00002 0.00000 -0.00006 -0.00006 2.04114 R34 2.04618 -0.00000 -0.00007 0.00005 -0.00002 2.04615 R35 2.32472 0.00011 -0.00033 0.00032 -0.00000 2.32471 R36 2.32463 0.00011 -0.00035 0.00034 -0.00001 2.32462 A1 1.98045 0.00000 0.00078 -0.00061 0.00017 1.98062 A2 1.87829 -0.00003 -0.00009 -0.00020 -0.00030 1.87800 A3 1.89086 0.00002 0.00003 0.00017 0.00020 1.89106 A4 1.91277 0.00000 -0.00055 0.00031 -0.00024 1.91254 A5 1.92291 -0.00001 -0.00013 0.00008 -0.00005 1.92286 A6 1.87516 0.00002 -0.00009 0.00030 0.00021 1.87537 A7 1.95585 -0.00007 -0.00051 0.00002 -0.00049 1.95537 A8 1.85973 0.00004 0.00061 -0.00028 0.00033 1.86006 A9 1.89024 0.00001 0.00003 0.00003 0.00007 1.89030 A10 1.95964 0.00002 0.00027 -0.00010 0.00017 1.95981 A11 1.89027 0.00002 -0.00018 0.00025 0.00007 1.89033 A12 1.90664 -0.00002 -0.00022 0.00008 -0.00014 1.90650 A13 2.11912 0.00004 0.00004 0.00011 0.00015 2.11926 A14 2.10333 -0.00005 -0.00007 -0.00015 -0.00021 2.10312 A15 2.06063 0.00001 0.00002 0.00004 0.00006 2.06069 A16 2.12101 -0.00000 0.00001 -0.00001 0.00001 2.12102 A17 2.08847 0.00001 -0.00001 0.00007 0.00006 2.08853 A18 2.07366 -0.00001 0.00000 -0.00006 -0.00006 2.07360 A19 2.08771 -0.00001 -0.00004 -0.00004 -0.00008 2.08763 A20 2.08234 0.00001 0.00009 0.00000 0.00009 2.08243 A21 2.11314 0.00000 -0.00004 0.00003 -0.00001 2.11312 A22 2.08523 0.00002 0.00001 0.00008 0.00010 2.08533 A23 2.17311 -0.00002 -0.00003 -0.00014 -0.00016 2.17295 A24 2.02484 0.00000 0.00001 0.00006 0.00007 2.02490 A25 2.09571 -0.00001 0.00003 -0.00006 -0.00002 2.09569 A26 2.07676 0.00003 -0.00005 0.00020 0.00015 2.07691 A27 2.11069 -0.00002 0.00001 -0.00014 -0.00013 2.11056 A28 2.11604 -0.00001 -0.00004 -0.00002 -0.00006 2.11598 A29 2.08827 0.00001 -0.00001 0.00005 0.00005 2.08832 A30 2.07887 0.00000 0.00004 -0.00003 0.00001 2.07888 A31 2.06623 -0.00006 0.00035 -0.00056 -0.00021 2.06602 A32 1.94025 -0.00000 0.00026 -0.00022 0.00005 1.94030 A33 1.94027 -0.00001 0.00030 -0.00026 0.00004 1.94032 A34 1.84682 -0.00002 0.00026 -0.00022 0.00004 1.84686 A35 1.91382 0.00000 -0.00036 0.00024 -0.00011 1.91370 A36 1.91073 0.00001 -0.00023 0.00024 0.00000 1.91074 A37 1.91067 0.00001 -0.00023 0.00022 -0.00001 1.91066 A38 1.88797 -0.00004 -0.00005 -0.00016 -0.00021 1.88775 A39 2.10080 -0.00002 -0.00007 -0.00006 -0.00013 2.10068 A40 2.11295 0.00002 -0.00005 0.00010 0.00005 2.11300 A41 2.06943 0.00001 0.00012 -0.00005 0.00008 2.06951 A42 2.11528 -0.00001 -0.00004 0.00001 -0.00003 2.11525 A43 2.08975 -0.00001 0.00008 -0.00014 -0.00006 2.08970 A44 2.07813 0.00002 -0.00004 0.00013 0.00009 2.07822 A45 2.07175 -0.00003 -0.00028 0.00006 -0.00021 2.07154 A46 2.11560 -0.00003 -0.00001 -0.00019 -0.00020 2.11541 A47 2.09582 0.00006 0.00028 0.00013 0.00041 2.09622 A48 2.12265 0.00007 0.00051 -0.00010 0.00041 2.12306 A49 2.07999 -0.00003 -0.00023 0.00004 -0.00020 2.07979 A50 2.08053 -0.00003 -0.00028 0.00006 -0.00021 2.08032 A51 2.07244 -0.00004 -0.00026 -0.00000 -0.00026 2.07218 A52 2.09555 0.00007 0.00029 0.00013 0.00042 2.09597 A53 2.11519 -0.00002 -0.00002 -0.00013 -0.00015 2.11504 A54 2.11480 0.00001 -0.00006 0.00008 0.00002 2.11482 A55 2.08774 -0.00001 0.00002 -0.00007 -0.00005 2.08769 A56 2.08065 -0.00000 0.00004 -0.00000 0.00003 2.08068 A57 2.06527 0.00001 0.00017 -0.00010 0.00007 2.06534 A58 2.06563 0.00001 0.00020 -0.00012 0.00008 2.06571 A59 2.15229 -0.00003 -0.00037 0.00022 -0.00014 2.15214 D1 3.04965 -0.00000 0.00053 0.00016 0.00069 3.05034 D2 -1.08369 0.00000 0.00097 -0.00014 0.00083 -1.08286 D3 0.96562 0.00000 0.00105 -0.00018 0.00086 0.96649 D4 0.93026 0.00001 0.00079 0.00030 0.00109 0.93135 D5 3.08010 0.00001 0.00122 0.00000 0.00122 3.08133 D6 -1.15377 0.00002 0.00130 -0.00004 0.00126 -1.15251 D7 -1.09226 -0.00001 0.00092 -0.00003 0.00089 -1.09137 D8 1.05759 0.00000 0.00136 -0.00033 0.00103 1.05861 D9 3.10690 0.00000 0.00144 -0.00037 0.00106 3.10796 D10 -1.36665 0.00002 -0.00196 0.00043 -0.00153 -1.36817 D11 1.77055 0.00001 -0.00155 -0.00014 -0.00169 1.76886 D12 0.73333 -0.00001 -0.00194 -0.00002 -0.00196 0.73137 D13 -2.41266 -0.00002 -0.00153 -0.00059 -0.00212 -2.41478 D14 2.79306 0.00000 -0.00245 0.00058 -0.00187 2.79118 D15 -0.35293 -0.00000 -0.00205 0.00001 -0.00204 -0.35497 D16 1.28789 0.00002 0.00261 0.00016 0.00278 1.29067 D17 -1.83782 0.00002 0.00296 0.00016 0.00312 -1.83471 D18 -0.80453 0.00000 0.00200 0.00058 0.00258 -0.80195 D19 2.35294 0.00000 0.00234 0.00057 0.00292 2.35586 D20 -2.91129 0.00000 0.00222 0.00038 0.00261 -2.90868 D21 0.24618 0.00001 0.00257 0.00038 0.00295 0.24913 D22 -3.13671 0.00005 0.00336 0.00014 0.00350 -3.13321 D23 -0.98923 0.00000 0.00331 -0.00009 0.00322 -0.98601 D24 1.10806 0.00003 0.00311 0.00021 0.00332 1.11137 D25 -3.12371 0.00001 0.00034 -0.00003 0.00031 -3.12339 D26 0.02833 -0.00000 -0.00001 0.00007 0.00006 0.02839 D27 0.00238 0.00000 0.00001 -0.00003 -0.00002 0.00236 D28 -3.12876 -0.00000 -0.00035 0.00007 -0.00028 -3.12904 D29 3.11929 -0.00001 -0.00023 -0.00023 -0.00046 3.11884 D30 -0.02502 -0.00000 -0.00022 -0.00005 -0.00027 -0.02529 D31 -0.00694 -0.00000 0.00010 -0.00023 -0.00013 -0.00707 D32 3.13193 0.00000 0.00012 -0.00006 0.00006 3.13199 D33 0.00387 -0.00000 -0.00004 0.00011 0.00007 0.00394 D34 -3.13718 0.00000 -0.00008 0.00017 0.00008 -3.13710 D35 3.13510 0.00001 0.00031 0.00001 0.00032 3.13543 D36 -0.00595 0.00001 0.00027 0.00007 0.00034 -0.00561 D37 -0.00566 0.00000 -0.00004 0.00007 0.00003 -0.00563 D38 3.14094 0.00000 -0.00006 0.00016 0.00011 3.14105 D39 3.13538 0.00000 0.00001 0.00001 0.00001 3.13540 D40 -0.00120 0.00000 -0.00001 0.00010 0.00009 -0.00111 D41 0.00122 -0.00000 0.00014 -0.00032 -0.00018 0.00104 D42 -3.13211 -0.00000 0.00004 -0.00007 -0.00003 -3.13213 D43 3.13821 -0.00001 0.00016 -0.00041 -0.00024 3.13797 D44 0.00489 -0.00000 0.00006 -0.00015 -0.00009 0.00479 D45 -0.00443 -0.00000 -0.00010 -0.00003 -0.00013 -0.00456 D46 -3.14116 -0.00000 -0.00012 0.00006 -0.00006 -3.14122 D47 0.00521 0.00001 -0.00018 0.00041 0.00023 0.00544 D48 -3.13368 0.00000 -0.00019 0.00023 0.00004 -3.13364 D49 3.13837 0.00000 -0.00007 0.00015 0.00008 3.13844 D50 -0.00052 -0.00000 -0.00009 -0.00002 -0.00011 -0.00063 D51 -1.06720 0.00000 0.00003 0.00015 0.00018 -1.06702 D52 1.07015 0.00000 -0.00003 0.00013 0.00010 1.07026 D53 -3.14015 0.00000 0.00001 0.00012 0.00013 -3.14001 D54 3.13066 -0.00001 0.00054 -0.00066 -0.00012 3.13054 D55 -0.01756 -0.00000 0.00083 -0.00072 0.00010 -0.01746 D56 -0.00665 -0.00000 0.00015 -0.00011 0.00004 -0.00661 D57 3.12832 0.00000 0.00043 -0.00017 0.00026 3.12858 D58 -3.13236 0.00000 -0.00066 0.00070 0.00004 -3.13232 D59 0.01022 0.00001 -0.00038 0.00080 0.00042 0.01064 D60 0.00492 -0.00000 -0.00026 0.00014 -0.00012 0.00479 D61 -3.13569 0.00001 0.00002 0.00023 0.00025 -3.13543 D62 0.00331 0.00000 0.00004 0.00003 0.00007 0.00338 D63 3.13891 0.00000 0.00017 -0.00014 0.00004 3.13894 D64 -3.13170 -0.00000 -0.00024 0.00009 -0.00015 -3.13185 D65 0.00390 -0.00000 -0.00011 -0.00007 -0.00018 0.00371 D66 0.00191 -0.00000 -0.00013 0.00002 -0.00011 0.00180 D67 3.13965 -0.00000 -0.00009 -0.00007 -0.00016 3.13949 D68 -3.13376 -0.00000 -0.00026 0.00018 -0.00007 -3.13383 D69 0.00398 -0.00000 -0.00022 0.00010 -0.00012 0.00386 D70 -0.00358 0.00000 0.00002 0.00001 0.00003 -0.00355 D71 3.13729 -0.00000 -0.00015 0.00010 -0.00005 3.13725 D72 -3.14132 0.00000 -0.00002 0.00010 0.00008 -3.14124 D73 -0.00044 0.00000 -0.00019 0.00019 -0.00000 -0.00044 D74 0.00112 0.00001 0.00118 0.00029 0.00147 0.00259 D75 -3.14107 0.00001 0.00099 0.00040 0.00139 -3.13967 D76 3.13895 0.00001 0.00122 0.00020 0.00143 3.14038 D77 -0.00324 0.00000 0.00103 0.00032 0.00135 -0.00189 D78 0.00008 0.00000 0.00018 -0.00009 0.00009 0.00017 D79 3.14069 -0.00001 -0.00010 -0.00019 -0.00029 3.14040 D80 -3.14079 0.00000 0.00035 -0.00018 0.00017 -3.14063 D81 -0.00018 -0.00001 0.00007 -0.00028 -0.00021 -0.00039 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.007474 0.001800 NO RMS Displacement 0.001782 0.001200 NO Predicted change in Energy=-4.486779D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001084 0.003927 -0.000403 2 6 0 0.020086 -0.151071 1.531664 3 6 0 1.426750 -0.095046 2.091155 4 6 0 2.129289 1.105489 2.171558 5 6 0 3.430583 1.156146 2.665741 6 6 0 4.054490 -0.019499 3.088142 7 6 0 3.360874 -1.230813 3.015205 8 6 0 2.064333 -1.260502 2.525555 9 1 0 1.537903 -2.208047 2.482815 10 1 0 3.849173 -2.136725 3.353249 11 8 0 5.322462 -0.085124 3.586779 12 6 0 6.076776 1.123377 3.684040 13 1 0 6.223042 1.577523 2.700899 14 1 0 5.590472 1.839576 4.350934 15 1 0 7.040621 0.838552 4.098836 16 1 0 3.940833 2.107584 2.716093 17 1 0 1.655543 2.026498 1.852784 18 8 0 -0.817047 0.888473 2.058654 19 1 0 -0.815442 0.817064 3.021274 20 1 0 -0.412381 -1.125852 1.784430 21 6 0 -1.368748 -0.171593 -0.604974 22 6 0 -1.903010 -1.453085 -0.787290 23 6 0 -3.164858 -1.633858 -1.329006 24 6 0 -3.900686 -0.511840 -1.697322 25 6 0 -3.398751 0.774985 -1.536056 26 6 0 -2.134628 0.933431 -0.990051 27 1 0 -1.735624 1.931829 -0.861973 28 1 0 -3.990072 1.628231 -1.834345 29 7 0 -5.232076 -0.690698 -2.272327 30 8 0 -5.659998 -1.835922 -2.409060 31 8 0 -5.868751 0.311318 -2.594571 32 1 0 -3.576109 -2.622304 -1.471938 33 1 0 -1.320912 -2.322851 -0.506754 34 1 0 0.682885 -0.741125 -0.416210 35 1 0 0.400067 0.989192 -0.251300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540004 0.000000 3 C 2.533167 1.514884 0.000000 4 C 3.234209 2.537153 1.393309 0.000000 5 C 4.494151 3.824453 2.431250 1.392893 0.000000 6 C 5.096053 4.326240 2.811531 2.410835 1.396361 7 C 4.680455 3.811509 2.425834 2.772517 2.413412 8 C 3.498034 2.529349 1.397678 2.393209 2.779655 9 H 3.663470 2.727564 2.151865 3.380257 3.864388 10 H 5.535085 4.682191 3.410201 3.855691 3.389821 11 O 6.418167 5.687094 4.172956 3.690091 2.443004 12 C 7.193213 6.552895 5.064047 4.227361 2.835550 13 H 6.963189 6.544602 5.116023 4.154737 2.824292 14 H 7.317445 6.552875 5.117220 4.155521 2.823486 15 H 8.188739 7.540401 6.034728 5.282693 3.897051 16 H 5.227461 4.677249 3.400403 2.140656 1.080798 17 H 3.203487 2.742197 2.147118 1.083655 2.137564 18 O 2.385682 1.434978 2.450100 2.956474 4.299135 19 H 3.233951 1.963245 2.593162 3.078416 4.274355 20 H 2.152436 1.095955 2.130503 3.404238 4.555502 21 C 1.507566 2.548431 3.884557 4.645033 5.957688 22 C 2.523420 3.281933 4.606193 5.617874 6.868676 23 C 3.804040 4.530558 5.928601 6.912739 8.200120 24 C 4.285949 5.092048 6.550408 7.344697 8.692871 25 C 3.809414 4.685821 6.099104 6.664447 8.027464 26 C 2.530741 3.489696 4.820271 5.310966 6.662281 27 H 2.734093 3.626360 4.778054 4.982238 6.303661 28 H 4.683058 5.529674 6.908053 7.332604 8.691361 29 N 5.747183 6.507438 7.983405 8.784309 10.140859 30 O 6.421411 7.115573 8.573481 9.502996 10.832577 31 O 6.424886 7.205415 8.680178 9.344267 10.717379 32 H 4.675342 5.297286 6.641631 7.728070 8.971667 33 H 2.723593 3.266504 4.388838 5.552545 6.689159 34 H 1.092177 2.140485 2.693999 3.492650 4.543996 35 H 1.092192 2.150243 2.777903 2.978921 4.209635 6 7 8 9 10 6 C 0.000000 7 C 1.397750 0.000000 8 C 2.411911 1.386238 0.000000 9 H 3.389598 2.135801 1.084802 0.000000 10 H 2.143615 1.083230 2.153717 2.470772 0.000000 11 O 1.364074 2.342462 3.622583 4.477547 2.536569 12 C 2.398103 3.655910 4.808811 5.756969 3.962310 13 H 2.720856 4.022133 5.037856 6.027324 4.456058 14 H 2.722140 4.022757 5.037475 6.024652 4.454040 15 H 3.267221 4.358563 5.625361 6.494089 4.426456 16 H 2.162365 3.401576 3.860254 4.945014 4.292846 17 H 3.386319 3.856092 3.379955 4.282773 4.939214 18 O 5.061238 4.781358 3.624699 3.913328 5.709765 19 H 4.941715 4.651392 3.585405 3.870331 5.531159 20 H 4.782951 3.970299 2.588728 2.337198 4.652301 21 C 6.563060 6.049543 4.772000 4.704275 6.837835 22 C 7.250237 6.497448 5.172218 4.806603 7.120325 23 C 8.616051 7.849827 6.507033 6.080759 8.448256 24 C 9.296660 8.686488 7.346743 7.066039 9.391956 25 C 8.807111 8.392241 7.105292 7.029960 9.214975 26 C 7.472946 7.136285 5.899501 5.951232 8.005997 27 H 7.275748 7.142066 6.008827 6.248372 8.093898 28 H 9.573968 9.258977 8.000583 7.994586 10.126193 29 N 10.743624 10.103886 8.751111 8.411084 10.779944 30 O 11.308841 10.543478 9.184053 8.710837 11.122905 31 O 11.439990 10.910257 9.571840 9.326605 11.653648 32 H 9.262557 8.378092 7.046208 6.478024 8.868655 33 H 6.864667 5.959518 4.667266 4.138058 6.454770 34 H 4.916192 4.380185 3.291220 3.359652 5.116825 35 H 5.052142 4.936076 3.942313 4.358026 5.887314 11 12 13 14 15 11 O 0.000000 12 C 1.427909 0.000000 13 H 2.088115 1.092799 0.000000 14 H 2.088117 1.092786 1.786458 0.000000 15 H 2.016792 1.087280 1.780096 1.780038 0.000000 16 H 2.734038 2.543194 2.343005 2.337914 3.623687 17 H 4.572962 4.869952 4.667219 4.664693 5.954413 18 O 6.401299 7.086738 7.102825 6.871350 8.118361 19 H 6.229575 6.930783 7.086692 6.621878 7.929649 20 H 6.100819 7.125777 7.223365 7.170422 8.047521 21 C 7.896237 8.689558 8.463066 8.777048 9.688329 22 C 8.556356 9.503048 9.347982 9.664121 10.445782 23 C 9.929659 10.869258 10.709145 10.999194 11.820579 24 C 10.638151 11.453503 11.233862 11.497506 12.455168 25 C 10.150999 10.823880 10.543944 10.797969 11.863243 26 C 8.808690 9.450416 9.159073 9.435274 10.492425 27 H 8.583477 9.074878 8.726967 8.991918 10.140383 28 H 10.910887 11.491252 11.174914 11.405664 12.549997 29 N 12.086940 12.909660 12.692421 12.938216 13.912204 30 O 12.634468 13.551205 13.377965 13.630109 14.519340 31 O 12.790992 13.519467 13.261099 13.486638 14.550998 32 H 10.545732 11.566867 11.448777 11.740546 12.479023 33 H 8.117811 9.174150 9.078172 9.417546 10.055902 34 H 6.162786 7.027267 6.766524 7.312325 7.956245 35 H 6.333638 6.908685 6.555048 6.988849 7.939983 16 17 18 19 20 16 H 0.000000 17 H 2.444265 0.000000 18 O 4.955389 2.729685 0.000000 19 H 4.937685 2.988957 0.965266 0.000000 20 H 5.502143 3.770715 2.072790 2.338197 0.000000 21 C 6.664517 4.474206 2.919423 3.799114 2.744905 22 C 7.687818 5.633896 3.842084 4.565253 2.990451 23 C 8.991778 6.838001 4.832247 5.518307 4.186608 24 C 9.371715 7.065273 5.057377 5.792225 4.966677 25 C 8.586389 6.212600 4.427190 5.238751 4.853577 26 C 7.212862 4.862294 3.321543 4.224278 3.860638 27 H 6.712348 4.344983 3.234569 4.143554 4.254860 28 H 9.156174 6.754739 5.076492 5.857756 5.786223 29 N 10.810041 8.475788 6.383076 7.057069 6.314753 30 O 11.575595 9.305844 7.130005 7.745746 6.754779 31 O 11.298569 8.907064 6.892410 7.571619 7.142344 32 H 9.819158 7.748246 5.692369 6.295990 4.780427 33 H 7.596148 5.774386 4.140991 4.749900 2.740029 34 H 5.342349 3.708656 3.321195 4.060693 2.488059 35 H 4.753235 2.660713 2.612929 3.495258 3.045928 21 22 23 24 25 21 C 0.000000 22 C 1.400320 0.000000 23 C 2.426613 1.385062 0.000000 24 C 2.778435 2.388474 1.391410 0.000000 25 C 2.425661 2.786070 2.429012 1.390634 0.000000 26 C 1.398547 2.406287 2.786976 2.389142 1.386085 27 H 2.150589 3.389873 3.869749 3.369989 2.135104 28 H 3.409114 3.866091 3.402583 2.146316 1.080124 29 N 4.239674 3.724145 2.460243 1.461240 2.459960 30 O 4.943636 4.109947 2.726365 2.314075 3.562613 31 O 4.943856 4.701753 3.563200 2.314287 2.726965 32 H 3.410287 2.152924 1.080085 2.147139 3.402520 33 H 2.154030 1.083527 2.133295 3.369338 3.869555 34 H 2.137568 2.707662 4.054047 4.764760 4.495819 35 H 2.145044 3.399436 4.555276 4.779179 4.015906 26 27 28 29 30 26 C 0.000000 27 H 1.082778 0.000000 28 H 2.153660 2.473907 0.000000 29 N 3.725079 4.592595 2.666803 0.000000 30 O 4.702248 5.655983 3.888356 1.230184 0.000000 31 O 4.111591 4.765573 2.416948 1.230134 2.165325 32 H 3.866954 4.949705 4.285995 2.667200 2.416441 33 H 3.391029 4.289577 4.949541 4.591119 4.762723 34 H 3.327433 3.632158 5.427843 6.199555 6.738115 35 H 2.640747 2.413019 4.710384 6.215112 7.025780 31 32 33 34 35 31 O 0.000000 32 H 3.888785 0.000000 33 H 5.655144 2.471268 0.000000 34 H 6.984040 4.774141 2.554458 0.000000 35 H 6.726701 5.508434 3.741210 1.761016 0.000000 Stoichiometry C15H15NO4 Framework group C1[X(C15H15NO4)] Deg. of freedom 99 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 0.115267 -0.143668 -0.674310 2 6 0 -0.660605 0.105264 0.632467 3 6 0 -2.156401 0.170312 0.401735 4 6 0 -2.901654 -0.977466 0.139983 5 6 0 -4.273506 -0.917549 -0.093646 6 6 0 -4.923902 0.317893 -0.071409 7 6 0 -4.189176 1.477414 0.192017 8 6 0 -2.825458 1.397177 0.427583 9 1 0 -2.271818 2.306075 0.637783 10 1 0 -4.703159 2.430633 0.216142 11 8 0 -6.259587 0.491870 -0.286762 12 6 0 -7.058509 -0.659623 -0.560099 13 1 0 -6.726626 -1.162937 -1.471547 14 1 0 -7.037051 -1.362491 0.276380 15 1 0 -8.072109 -0.291141 -0.697991 16 1 0 -4.817406 -1.830860 -0.288995 17 1 0 -2.411165 -1.943652 0.125392 18 8 0 -0.294259 -0.949898 1.533349 19 1 0 -0.775054 -0.820008 2.360213 20 1 0 -0.334447 1.065097 1.048950 21 6 0 1.612185 -0.090146 -0.503641 22 6 0 2.271009 1.142454 -0.416797 23 6 0 3.643866 1.211701 -0.246897 24 6 0 4.367686 0.026077 -0.166887 25 6 0 3.746811 -1.215114 -0.255344 26 6 0 2.371714 -1.261716 -0.423179 27 1 0 1.880282 -2.223937 -0.494120 28 1 0 4.333716 -2.119798 -0.194063 29 7 0 5.816936 0.087096 0.009671 30 8 0 6.349927 1.193280 0.084711 31 8 0 6.442394 -0.970054 0.076497 32 1 0 4.152477 2.162347 -0.182324 33 1 0 1.702373 2.061945 -0.489042 34 1 0 -0.198399 0.615302 -1.394329 35 1 0 -0.183937 -1.115897 -1.071967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5340333 0.1001801 0.0969568 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 670 symmetry adapted cartesian basis functions of A symmetry. There are 630 symmetry adapted basis functions of A symmetry. 630 basis functions, 960 primitive gaussians, 670 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1407.3945194221 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 35. 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= 630 RedAO= T EigKep= 1.03D-06 NBF= 630 NBsUse= 629 1.00D-06 EigRej= 9.20D-07 NBFU= 629 Initial guess from the checkpoint file: "/scratch/webmo-1704971/238651/Gau-121546.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000425 -0.000000 0.000016 Ang= -0.05 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= 22129968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 119. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2676 488. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 119. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1697 373. Error on total polarization charges = 0.01885 SCF Done: E(RB3LYP) = -936.472303631 A.U. after 9 cycles NFock= 9 Conv=0.83D-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 0.000032702 0.000012841 -0.000029082 2 6 -0.000013671 -0.000014063 0.000008941 3 6 0.000028861 0.000050613 0.000006086 4 6 -0.000034459 -0.000024694 0.000004586 5 6 0.000009210 -0.000007427 -0.000001397 6 6 -0.000035679 0.000009017 -0.000016047 7 6 0.000032910 0.000014818 0.000005241 8 6 -0.000003351 -0.000011503 -0.000012968 9 1 0.000003791 0.000001836 0.000002771 10 1 -0.000006591 -0.000002345 -0.000006336 11 8 0.000000573 -0.000060983 0.000015196 12 6 0.000049514 0.000082700 -0.000000074 13 1 -0.000004229 -0.000010683 0.000002677 14 1 -0.000003984 -0.000012491 0.000000082 15 1 -0.000007664 -0.000011477 -0.000002905 16 1 -0.000012893 -0.000005158 -0.000002629 17 1 -0.000001228 0.000002451 -0.000000700 18 8 -0.000032991 -0.000013146 -0.000004939 19 1 0.000026156 0.000011322 0.000003139 20 1 -0.000007208 0.000000852 -0.000009656 21 6 -0.000004545 0.000016054 0.000002231 22 6 0.000003571 0.000002377 0.000009146 23 6 -0.000034979 0.000012127 -0.000012788 24 6 -0.000077009 -0.000022029 -0.000032655 25 6 -0.000019413 -0.000000478 -0.000010367 26 6 0.000013527 -0.000026364 0.000009326 27 1 0.000003078 0.000008065 -0.000001015 28 1 0.000008119 -0.000002787 0.000011047 29 7 0.000130442 0.000011046 0.000066795 30 8 -0.000017700 -0.000103372 -0.000001042 31 8 -0.000035995 0.000098966 -0.000025412 32 1 0.000010808 0.000002246 0.000001294 33 1 0.000007805 0.000003301 -0.000002088 34 1 0.000000551 -0.000003889 0.000013435 35 1 -0.000008029 -0.000007744 0.000010108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130442 RMS 0.000028216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106356 RMS 0.000016531 Search for a local minimum. Step number 10 out of a maximum of 186 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 3 4 5 6 7 8 9 10 DE= -4.88D-07 DEPred=-4.49D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.11D-02 DXMaxT set to 4.90D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00106 0.00254 0.00334 0.00719 0.00967 Eigenvalues --- 0.01408 0.01506 0.01540 0.01797 0.02065 Eigenvalues --- 0.02123 0.02140 0.02149 0.02166 0.02176 Eigenvalues --- 0.02186 0.02190 0.02200 0.02206 0.02219 Eigenvalues --- 0.02226 0.02236 0.02241 0.02254 0.02264 Eigenvalues --- 0.03231 0.04355 0.05157 0.05434 0.05668 Eigenvalues --- 0.07833 0.09459 0.10129 0.10677 0.12867 Eigenvalues --- 0.15391 0.15934 0.15990 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16043 0.16048 Eigenvalues --- 0.16106 0.16443 0.17457 0.19840 0.21674 Eigenvalues --- 0.22020 0.22109 0.22956 0.23134 0.24038 Eigenvalues --- 0.24801 0.24860 0.25000 0.25001 0.25056 Eigenvalues --- 0.25363 0.27216 0.28214 0.29583 0.30955 Eigenvalues --- 0.31505 0.33974 0.34320 0.34342 0.34488 Eigenvalues --- 0.34733 0.35079 0.35381 0.35537 0.35552 Eigenvalues --- 0.35688 0.35783 0.35894 0.35939 0.35986 Eigenvalues --- 0.39679 0.41702 0.41959 0.42444 0.42533 Eigenvalues --- 0.42870 0.43415 0.46219 0.46244 0.46457 Eigenvalues --- 0.46784 0.47385 0.47816 0.48004 0.50620 Eigenvalues --- 0.52557 0.54959 0.91645 0.92592 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.33682511D-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: 1.88238 -0.83451 0.01762 0.00137 -0.06292 RFO-DIIS coefs: -0.00393 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00382058 RMS(Int)= 0.00000441 Iteration 2 RMS(Cart)= 0.00000636 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91019 0.00000 -0.00016 0.00012 -0.00004 2.91014 R2 2.84889 0.00000 0.00005 -0.00000 0.00005 2.84894 R3 2.06391 -0.00000 -0.00002 0.00002 -0.00000 2.06391 R4 2.06394 -0.00001 0.00002 -0.00005 -0.00004 2.06391 R5 2.86272 0.00001 0.00001 0.00003 0.00004 2.86276 R6 2.71172 0.00000 0.00002 0.00002 0.00004 2.71175 R7 2.07105 -0.00000 -0.00003 0.00001 -0.00002 2.07103 R8 2.63297 -0.00004 0.00001 -0.00009 -0.00008 2.63290 R9 2.64123 0.00001 0.00004 -0.00000 0.00003 2.64126 R10 2.63219 0.00001 0.00004 0.00002 0.00006 2.63225 R11 2.04781 0.00000 -0.00001 0.00001 0.00000 2.04782 R12 2.63874 0.00001 -0.00003 0.00004 0.00001 2.63875 R13 2.04241 -0.00001 0.00000 -0.00004 -0.00004 2.04237 R14 2.64136 -0.00002 0.00004 -0.00005 -0.00001 2.64135 R15 2.57773 0.00004 -0.00002 0.00012 0.00010 2.57783 R16 2.61961 0.00000 -0.00001 0.00002 0.00001 2.61962 R17 2.04701 -0.00000 0.00003 -0.00002 0.00000 2.04701 R18 2.04998 -0.00000 -0.00003 0.00001 -0.00002 2.04996 R19 2.69836 0.00006 -0.00021 0.00030 0.00009 2.69845 R20 2.06509 -0.00001 0.00002 -0.00004 -0.00002 2.06507 R21 2.06507 -0.00001 0.00002 -0.00004 -0.00002 2.06505 R22 2.05466 -0.00000 0.00001 -0.00002 -0.00001 2.05465 R23 1.82409 0.00000 0.00008 -0.00004 0.00004 1.82413 R24 2.64622 -0.00000 0.00003 -0.00001 0.00002 2.64624 R25 2.64287 -0.00002 0.00000 -0.00005 -0.00004 2.64283 R26 2.61739 0.00002 0.00008 -0.00002 0.00005 2.61744 R27 2.04757 0.00000 -0.00004 0.00002 -0.00002 2.04755 R28 2.62938 -0.00002 -0.00008 0.00003 -0.00005 2.62934 R29 2.04106 -0.00001 -0.00004 0.00001 -0.00004 2.04103 R30 2.62792 0.00000 -0.00015 0.00009 -0.00006 2.62786 R31 2.76134 -0.00009 0.00057 -0.00056 0.00000 2.76134 R32 2.61932 0.00001 0.00013 -0.00005 0.00008 2.61940 R33 2.04114 -0.00001 -0.00004 -0.00000 -0.00004 2.04109 R34 2.04615 0.00001 -0.00000 0.00003 0.00003 2.04618 R35 2.32471 0.00010 -0.00010 0.00017 0.00007 2.32478 R36 2.32462 0.00011 -0.00012 0.00018 0.00007 2.32468 A1 1.98062 -0.00003 0.00017 -0.00020 -0.00003 1.98059 A2 1.87800 -0.00001 -0.00012 -0.00006 -0.00017 1.87782 A3 1.89106 0.00001 0.00016 -0.00004 0.00012 1.89118 A4 1.91254 0.00002 -0.00021 0.00019 -0.00003 1.91251 A5 1.92286 0.00001 -0.00008 0.00007 -0.00000 1.92285 A6 1.87537 0.00000 0.00009 0.00003 0.00012 1.87549 A7 1.95537 -0.00001 -0.00029 0.00008 -0.00021 1.95516 A8 1.86006 0.00001 0.00016 0.00004 0.00020 1.86025 A9 1.89030 -0.00000 0.00013 -0.00013 -0.00000 1.89030 A10 1.95981 -0.00000 0.00011 -0.00006 0.00005 1.95986 A11 1.89033 0.00001 0.00003 0.00001 0.00003 1.89037 A12 1.90650 -0.00000 -0.00013 0.00006 -0.00007 1.90643 A13 2.11926 0.00001 0.00008 0.00001 0.00008 2.11935 A14 2.10312 -0.00001 -0.00013 0.00002 -0.00011 2.10300 A15 2.06069 0.00000 0.00005 -0.00003 0.00003 2.06072 A16 2.12102 -0.00000 -0.00000 -0.00002 -0.00002 2.12100 A17 2.08853 0.00000 0.00002 0.00001 0.00002 2.08855 A18 2.07360 0.00000 -0.00001 0.00001 -0.00001 2.07359 A19 2.08763 0.00001 -0.00007 0.00008 0.00001 2.08764 A20 2.08243 -0.00001 0.00009 -0.00014 -0.00004 2.08239 A21 2.11312 0.00001 -0.00003 0.00006 0.00003 2.11316 A22 2.08533 -0.00001 0.00008 -0.00010 -0.00001 2.08531 A23 2.17295 0.00004 -0.00014 0.00025 0.00011 2.17305 A24 2.02490 -0.00003 0.00006 -0.00015 -0.00009 2.02481 A25 2.09569 -0.00000 -0.00002 0.00003 0.00001 2.09570 A26 2.07691 0.00001 0.00007 0.00002 0.00009 2.07700 A27 2.11056 -0.00001 -0.00005 -0.00004 -0.00010 2.11046 A28 2.11598 0.00000 -0.00005 0.00003 -0.00002 2.11597 A29 2.08832 0.00000 0.00003 -0.00001 0.00002 2.08834 A30 2.07888 -0.00000 0.00002 -0.00003 -0.00001 2.07887 A31 2.06602 0.00002 -0.00014 0.00027 0.00013 2.06615 A32 1.94030 -0.00001 0.00009 -0.00009 0.00000 1.94030 A33 1.94032 -0.00001 0.00008 -0.00011 -0.00002 1.94029 A34 1.84686 -0.00002 0.00008 -0.00013 -0.00005 1.84681 A35 1.91370 0.00001 -0.00015 0.00018 0.00002 1.91373 A36 1.91074 0.00001 -0.00004 0.00006 0.00002 1.91076 A37 1.91066 0.00001 -0.00005 0.00007 0.00002 1.91068 A38 1.88775 -0.00001 -0.00016 0.00001 -0.00014 1.88761 A39 2.10068 0.00000 -0.00009 0.00006 -0.00002 2.10065 A40 2.11300 0.00001 0.00002 0.00000 0.00002 2.11302 A41 2.06951 -0.00001 0.00007 -0.00007 0.00000 2.06951 A42 2.11525 0.00000 -0.00004 0.00004 0.00000 2.11525 A43 2.08970 -0.00001 -0.00002 -0.00002 -0.00004 2.08966 A44 2.07822 0.00000 0.00005 -0.00001 0.00004 2.07826 A45 2.07154 0.00000 -0.00018 0.00011 -0.00007 2.07147 A46 2.11541 -0.00001 -0.00009 -0.00003 -0.00012 2.11529 A47 2.09622 0.00001 0.00026 -0.00008 0.00019 2.09641 A48 2.12306 -0.00001 0.00036 -0.00023 0.00013 2.12320 A49 2.07979 0.00000 -0.00018 0.00011 -0.00007 2.07972 A50 2.08032 0.00001 -0.00018 0.00012 -0.00006 2.08026 A51 2.07218 0.00000 -0.00024 0.00014 -0.00010 2.07208 A52 2.09597 0.00001 0.00031 -0.00010 0.00021 2.09618 A53 2.11504 -0.00001 -0.00007 -0.00004 -0.00011 2.11492 A54 2.11482 0.00001 0.00002 0.00001 0.00003 2.11485 A55 2.08769 -0.00000 -0.00004 0.00004 0.00001 2.08769 A56 2.08068 -0.00000 0.00001 -0.00005 -0.00004 2.08064 A57 2.06534 -0.00002 0.00004 -0.00004 0.00001 2.06534 A58 2.06571 -0.00002 0.00005 -0.00005 0.00000 2.06571 A59 2.15214 0.00003 -0.00010 0.00009 -0.00001 2.15214 D1 3.05034 0.00000 0.00142 -0.00000 0.00141 3.05175 D2 -1.08286 0.00000 0.00148 -0.00000 0.00148 -1.08138 D3 0.96649 0.00000 0.00147 0.00003 0.00150 0.96799 D4 0.93135 0.00000 0.00167 -0.00008 0.00159 0.93294 D5 3.08133 0.00000 0.00173 -0.00007 0.00166 3.08299 D6 -1.15251 0.00000 0.00172 -0.00005 0.00168 -1.15083 D7 -1.09137 -0.00000 0.00154 -0.00007 0.00148 -1.08989 D8 1.05861 -0.00000 0.00161 -0.00006 0.00154 1.06015 D9 3.10796 -0.00000 0.00160 -0.00004 0.00156 3.10952 D10 -1.36817 0.00001 0.00321 0.00008 0.00329 -1.36488 D11 1.76886 0.00000 0.00328 -0.00003 0.00325 1.77211 D12 0.73137 -0.00001 0.00302 0.00001 0.00303 0.73440 D13 -2.41478 -0.00001 0.00309 -0.00010 0.00299 -2.41179 D14 2.79118 0.00001 0.00295 0.00021 0.00316 2.79435 D15 -0.35497 0.00001 0.00302 0.00010 0.00312 -0.35184 D16 1.29067 0.00001 0.00223 0.00028 0.00251 1.29318 D17 -1.83471 0.00001 0.00244 0.00027 0.00271 -1.83200 D18 -0.80195 0.00001 0.00215 0.00022 0.00237 -0.79959 D19 2.35586 0.00001 0.00236 0.00020 0.00257 2.35842 D20 -2.90868 0.00000 0.00223 0.00017 0.00240 -2.90628 D21 0.24913 0.00000 0.00244 0.00016 0.00260 0.25173 D22 -3.13321 0.00002 0.00380 -0.00021 0.00358 -3.12963 D23 -0.98601 0.00001 0.00361 -0.00012 0.00349 -0.98251 D24 1.11137 0.00002 0.00363 -0.00011 0.00352 1.11489 D25 -3.12339 0.00000 0.00021 -0.00005 0.00016 -3.12323 D26 0.02839 0.00000 0.00002 0.00002 0.00004 0.02843 D27 0.00236 0.00000 0.00000 -0.00004 -0.00004 0.00233 D28 -3.12904 -0.00000 -0.00019 0.00004 -0.00016 -3.12919 D29 3.11884 -0.00000 -0.00032 0.00014 -0.00018 3.11866 D30 -0.02529 -0.00000 -0.00017 -0.00004 -0.00022 -0.02551 D31 -0.00707 -0.00000 -0.00011 0.00013 0.00001 -0.00706 D32 3.13199 -0.00000 0.00003 -0.00005 -0.00002 3.13196 D33 0.00394 -0.00000 0.00004 -0.00005 -0.00001 0.00393 D34 -3.13710 0.00000 0.00006 -0.00000 0.00006 -3.13704 D35 3.13543 0.00000 0.00024 -0.00013 0.00011 3.13553 D36 -0.00561 0.00000 0.00026 -0.00008 0.00018 -0.00543 D37 -0.00563 0.00000 0.00002 0.00006 0.00008 -0.00555 D38 3.14105 0.00000 0.00008 -0.00000 0.00008 3.14113 D39 3.13540 -0.00000 0.00000 0.00001 0.00001 3.13540 D40 -0.00111 0.00000 0.00006 -0.00005 0.00001 -0.00110 D41 0.00104 -0.00000 -0.00013 0.00003 -0.00011 0.00093 D42 -3.13213 -0.00000 -0.00001 -0.00004 -0.00005 -3.13218 D43 3.13797 -0.00000 -0.00019 0.00008 -0.00011 3.13786 D44 0.00479 -0.00000 -0.00006 0.00002 -0.00005 0.00475 D45 -0.00456 -0.00000 -0.00007 -0.00003 -0.00010 -0.00466 D46 -3.14122 -0.00000 -0.00001 -0.00009 -0.00010 -3.14132 D47 0.00544 0.00000 0.00018 -0.00012 0.00006 0.00549 D48 -3.13364 0.00000 0.00004 0.00006 0.00010 -3.13354 D49 3.13844 0.00000 0.00005 -0.00005 -0.00000 3.13844 D50 -0.00063 0.00000 -0.00009 0.00013 0.00004 -0.00059 D51 -1.06702 -0.00000 0.00014 -0.00004 0.00010 -1.06692 D52 1.07026 0.00000 0.00007 0.00005 0.00012 1.07037 D53 -3.14001 0.00000 0.00010 0.00000 0.00010 -3.13992 D54 3.13054 -0.00001 0.00009 -0.00022 -0.00013 3.13041 D55 -0.01746 -0.00001 0.00028 -0.00033 -0.00005 -0.01750 D56 -0.00661 -0.00000 0.00002 -0.00012 -0.00009 -0.00670 D57 3.12858 -0.00000 0.00022 -0.00022 -0.00001 3.12857 D58 -3.13232 0.00000 -0.00019 0.00024 0.00005 -3.13227 D59 0.01064 0.00000 0.00006 0.00013 0.00018 0.01082 D60 0.00479 0.00000 -0.00012 0.00013 0.00001 0.00481 D61 -3.13543 0.00000 0.00012 0.00002 0.00014 -3.13529 D62 0.00338 0.00000 0.00010 -0.00001 0.00009 0.00347 D63 3.13894 -0.00000 0.00006 -0.00003 0.00003 3.13897 D64 -3.13185 0.00000 -0.00009 0.00010 0.00001 -3.13185 D65 0.00371 -0.00000 -0.00013 0.00007 -0.00006 0.00365 D66 0.00180 0.00000 -0.00013 0.00012 -0.00001 0.00179 D67 3.13949 0.00000 -0.00016 0.00013 -0.00003 3.13946 D68 -3.13383 0.00000 -0.00009 0.00015 0.00006 -3.13377 D69 0.00386 0.00000 -0.00012 0.00015 0.00003 0.00389 D70 -0.00355 -0.00000 0.00004 -0.00011 -0.00007 -0.00362 D71 3.13725 0.00000 -0.00000 0.00006 0.00005 3.13730 D72 -3.14124 -0.00000 0.00006 -0.00011 -0.00005 -3.14129 D73 -0.00044 0.00000 0.00002 0.00005 0.00007 -0.00037 D74 0.00259 0.00000 0.00148 -0.00004 0.00144 0.00403 D75 -3.13967 0.00001 0.00122 0.00004 0.00126 -3.13841 D76 3.14038 0.00000 0.00145 -0.00004 0.00142 -3.14139 D77 -0.00189 0.00001 0.00119 0.00005 0.00124 -0.00064 D78 0.00017 0.00000 0.00009 -0.00002 0.00007 0.00023 D79 3.14040 0.00000 -0.00015 0.00009 -0.00006 3.14034 D80 -3.14063 -0.00000 0.00013 -0.00019 -0.00006 -3.14068 D81 -0.00039 -0.00000 -0.00011 -0.00007 -0.00019 -0.00058 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.012456 0.001800 NO RMS Displacement 0.003820 0.001200 NO Predicted change in Energy=-2.151219D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001339 0.002060 -0.000626 2 6 0 0.020297 -0.153048 1.531406 3 6 0 1.427001 -0.096054 2.090758 4 6 0 2.127656 1.105345 2.173941 5 6 0 3.429060 1.156788 2.667844 6 6 0 4.054942 -0.018938 3.087108 7 6 0 3.363219 -1.231149 3.011268 8 6 0 2.066552 -1.261632 2.521984 9 1 0 1.541592 -2.209877 2.477058 10 1 0 3.852968 -2.137206 3.346826 11 8 0 5.323181 -0.083961 3.585296 12 6 0 6.075935 1.125331 3.685448 13 1 0 6.221294 1.582206 2.703452 14 1 0 5.588876 1.839129 4.354349 15 1 0 7.040268 0.840676 4.099214 16 1 0 3.937776 2.108901 2.720459 17 1 0 1.652418 2.026403 1.857532 18 8 0 -0.817639 0.885740 2.058664 19 1 0 -0.813288 0.816012 3.021420 20 1 0 -0.411433 -1.128179 1.784038 21 6 0 -1.368687 -0.172455 -0.605118 22 6 0 -1.905470 -1.453414 -0.783830 23 6 0 -3.167603 -1.633245 -1.325271 24 6 0 -3.900996 -0.510802 -1.697035 25 6 0 -3.396574 0.775481 -1.539525 26 6 0 -2.132234 0.932952 -0.993632 27 1 0 -1.731210 1.930929 -0.868491 28 1 0 -3.985995 1.629115 -1.840371 29 7 0 -5.232620 -0.688672 -2.271807 30 8 0 -5.663465 -1.833391 -2.403830 31 8 0 -5.866669 0.313637 -2.598419 32 1 0 -3.580692 -2.621313 -1.465347 33 1 0 -1.325162 -2.323485 -0.500586 34 1 0 0.682490 -0.743632 -0.416345 35 1 0 0.401046 0.986989 -0.251603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539981 0.000000 3 C 2.532988 1.514906 0.000000 4 C 3.235306 2.537197 1.393269 0.000000 5 C 4.494820 3.824504 2.431230 1.392924 0.000000 6 C 5.095709 4.326264 2.811536 2.410875 1.396367 7 C 4.679161 3.811485 2.425844 2.772533 2.413404 8 C 3.496511 2.529301 1.397696 2.393209 2.779651 9 H 3.661143 2.727479 2.151885 3.380245 3.864372 10 H 5.533258 4.682093 3.410180 3.855710 3.389854 11 O 6.417807 5.687162 4.173009 3.690223 2.443127 12 C 7.193720 6.553236 5.064327 4.227761 2.835923 13 H 6.963960 6.545010 5.116365 4.155195 2.824680 14 H 7.318552 6.553385 5.117615 4.156039 2.823950 15 H 8.188925 7.540631 6.034908 5.283037 3.897380 16 H 5.228635 4.677275 3.400344 2.140640 1.080777 17 H 3.205742 2.742296 2.147098 1.083657 2.137590 18 O 2.385852 1.434998 2.450175 2.955720 4.298723 19 H 3.234022 1.963182 2.591697 3.074263 4.270675 20 H 2.152405 1.095944 2.130540 3.404061 4.555390 21 C 1.507592 2.548409 3.884515 4.645466 5.957981 22 C 2.523437 3.280221 4.605546 5.617987 6.869092 23 C 3.804089 4.529270 5.928119 6.912607 8.200318 24 C 4.285912 5.091891 6.550339 7.344456 8.692683 25 C 3.809488 4.686981 6.099623 6.664515 8.027243 26 C 2.530761 3.491218 4.820837 5.311299 6.662169 27 H 2.734127 3.629083 4.779133 4.982854 6.303439 28 H 4.683033 5.531307 6.908727 7.332515 8.690808 29 N 5.747147 6.507262 7.983340 8.783897 10.140541 30 O 6.421392 7.114407 8.572886 9.502301 10.832223 31 O 6.424883 7.206221 8.680660 9.344060 10.717043 32 H 4.675300 5.295279 6.640768 7.727718 8.971841 33 H 2.723550 3.263441 4.387587 5.552651 6.689834 34 H 1.092175 2.140332 2.694294 3.495254 4.546148 35 H 1.092173 2.150297 2.777088 2.979674 4.209617 6 7 8 9 10 6 C 0.000000 7 C 1.397745 0.000000 8 C 2.411918 1.386244 0.000000 9 H 3.389588 2.135793 1.084791 0.000000 10 H 2.143667 1.083232 2.153666 2.470675 0.000000 11 O 1.364129 2.342435 3.622592 4.477513 2.536574 12 C 2.398286 3.656002 4.808991 5.757091 3.962373 13 H 2.721017 4.022227 5.038077 6.027500 4.456111 14 H 2.722364 4.022937 5.037762 6.024880 4.454180 15 H 3.267332 4.358529 5.625406 6.494051 4.426369 16 H 2.162372 3.401561 3.860228 4.944976 4.292895 17 H 3.386355 3.856111 3.379967 4.282776 4.939237 18 O 5.061441 4.782075 3.625524 3.914571 5.710703 19 H 4.939750 4.651256 3.586018 3.872699 5.531848 20 H 4.782982 3.970478 2.588974 2.337661 4.652479 21 C 6.562915 6.048968 4.771367 4.703257 6.836943 22 C 7.250407 6.497019 5.171282 4.804984 7.119656 23 C 8.616277 7.849770 6.506600 6.080027 8.448129 24 C 9.296607 8.686532 7.346802 7.066235 9.392001 25 C 8.806925 8.392322 7.105732 7.030703 9.214989 26 C 7.472595 7.136004 5.899623 5.951476 8.005503 27 H 7.275184 7.141742 6.009223 6.249017 8.093310 28 H 9.573547 9.259074 8.001243 7.995766 10.126279 29 N 10.743618 10.104138 8.751379 8.411643 10.780315 30 O 11.308850 10.543576 9.183884 8.710778 11.123167 31 O 11.440026 10.910810 9.572669 9.327965 11.654352 32 H 9.262835 8.377978 7.045488 6.476853 8.868521 33 H 6.864985 5.958794 4.665532 4.134919 6.453705 34 H 4.916584 4.378642 3.289032 3.355550 5.114238 35 H 5.050726 4.933653 3.939923 4.355042 5.884305 11 12 13 14 15 11 O 0.000000 12 C 1.427956 0.000000 13 H 2.088150 1.092786 0.000000 14 H 2.088136 1.092777 1.786455 0.000000 15 H 2.016793 1.087276 1.780095 1.780039 0.000000 16 H 2.734215 2.543686 2.343533 2.338484 3.624198 17 H 4.573106 4.870391 4.667710 4.665283 5.954831 18 O 6.401608 7.086974 7.102633 6.871867 8.118656 19 H 6.227693 6.928060 7.083326 6.619001 7.927206 20 H 6.100879 7.125982 7.223889 7.170434 8.047625 21 C 7.896106 8.689972 8.463644 8.777839 9.688534 22 C 8.556756 9.504063 9.349889 9.664728 10.446684 23 C 9.930124 10.870145 10.710794 10.999609 11.821419 24 C 10.638169 11.453699 11.234132 11.497787 12.455290 25 C 10.150692 10.823639 10.543104 10.798491 11.862853 26 C 8.808172 9.450124 9.158132 9.435973 10.491920 27 H 8.582566 9.074077 8.724833 8.992783 10.139308 28 H 10.910236 11.490471 11.173060 11.405999 12.549055 29 N 12.087029 12.909799 12.692605 12.938335 13.912318 30 O 12.634735 13.551637 13.379018 13.629951 14.519815 31 O 12.790979 13.519306 13.260390 13.486943 14.550776 32 H 10.546378 11.567994 11.451086 11.740757 12.480163 33 H 8.118520 9.175700 9.081260 9.418157 10.057360 34 H 6.163141 7.029010 6.769121 7.314561 7.957490 35 H 6.332151 6.908247 6.554534 6.989601 7.939161 16 17 18 19 20 16 H 0.000000 17 H 2.444240 0.000000 18 O 4.954601 2.728141 0.000000 19 H 4.933027 2.983185 0.965287 0.000000 20 H 5.501926 3.770447 2.072749 2.339333 0.000000 21 C 6.665028 4.475120 2.918761 3.799647 2.745507 22 C 7.688541 5.634226 3.838593 4.563232 2.988624 23 C 8.992107 6.837826 4.828937 5.516827 4.185614 24 C 9.371416 7.064897 5.055956 5.792943 4.967502 25 C 8.585928 6.212658 4.428321 5.241872 4.856033 26 C 7.212652 4.862958 3.323688 4.227757 3.863271 27 H 6.711903 4.346178 3.239641 4.149340 4.258622 28 H 9.155191 6.754556 5.078736 5.862100 5.789344 29 N 10.809500 8.475071 6.381521 7.057820 6.315607 30 O 11.575139 9.304804 7.126679 7.744475 6.754214 31 O 11.297813 8.906500 6.892636 7.574406 7.144534 32 H 9.819534 7.747789 5.687928 6.293234 4.778300 33 H 7.597348 5.774793 4.135996 4.745838 2.735537 34 H 5.345406 3.712731 3.321281 4.060550 2.487213 35 H 4.753977 2.663600 2.613959 3.495214 3.045963 21 22 23 24 25 21 C 0.000000 22 C 1.400333 0.000000 23 C 2.426649 1.385090 0.000000 24 C 2.778372 2.388427 1.391385 0.000000 25 C 2.425701 2.786115 2.429052 1.390602 0.000000 26 C 1.398525 2.406279 2.786995 2.389084 1.386128 27 H 2.150584 3.389884 3.869781 3.369941 2.135130 28 H 3.409077 3.866115 3.402659 2.146396 1.080100 29 N 4.239612 3.724088 2.460172 1.461240 2.459887 30 O 4.943601 4.109903 2.726293 2.314109 3.562588 31 O 4.943822 4.701733 3.563175 2.314317 2.726890 32 H 3.410258 2.152863 1.080066 2.147215 3.402589 33 H 2.154008 1.083516 2.133336 3.369307 3.869590 34 H 2.137570 2.708575 4.054722 4.764737 4.495331 35 H 2.145050 3.399831 4.555617 4.779144 4.015644 26 27 28 29 30 26 C 0.000000 27 H 1.082792 0.000000 28 H 2.153611 2.473802 0.000000 29 N 3.725022 4.592545 2.666898 0.000000 30 O 4.702224 5.655970 3.888488 1.230220 0.000000 31 O 4.111557 4.765533 2.417034 1.230169 2.165384 32 H 3.866955 4.949719 4.286146 2.667273 2.416509 33 H 3.390994 4.289553 4.949556 4.591085 4.762709 34 H 3.326689 3.630931 5.427019 6.199539 6.738607 35 H 2.640272 2.412072 4.709845 6.215083 7.026018 31 32 33 34 35 31 O 0.000000 32 H 3.888892 0.000000 33 H 5.655139 2.471210 0.000000 34 H 6.983606 4.775019 2.556110 0.000000 35 H 6.726455 5.508834 3.741794 1.761079 0.000000 Stoichiometry C15H15NO4 Framework group C1[X(C15H15NO4)] Deg. of freedom 99 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 0.115187 -0.142663 -0.674415 2 6 0 -0.660525 0.108289 0.632043 3 6 0 -2.156392 0.171898 0.401228 4 6 0 -2.901433 -0.977135 0.144649 5 6 0 -4.273329 -0.918474 -0.089227 6 6 0 -4.923930 0.316953 -0.072507 7 6 0 -4.189360 1.477759 0.185617 8 6 0 -2.825625 1.398792 0.421545 9 1 0 -2.272141 2.308703 0.627674 10 1 0 -4.703397 2.431050 0.205466 11 8 0 -6.259701 0.489888 -0.288513 12 6 0 -7.058740 -0.662784 -0.556736 13 1 0 -6.726925 -1.170152 -1.465943 14 1 0 -7.037313 -1.361912 0.282860 15 1 0 -8.072295 -0.294793 -0.696226 16 1 0 -4.817053 -1.832747 -0.280402 17 1 0 -2.410783 -1.943297 0.134271 18 8 0 -0.293397 -0.944758 1.535108 19 1 0 -0.776697 -0.815155 2.360580 20 1 0 -0.334942 1.069162 1.046547 21 6 0 1.612157 -0.089773 -0.503772 22 6 0 2.271198 1.142550 -0.414454 23 6 0 3.644090 1.211223 -0.244379 24 6 0 4.367622 0.025288 -0.166836 25 6 0 3.746639 -1.215626 -0.257870 26 6 0 2.371481 -1.261612 -0.425740 27 1 0 1.879901 -2.223619 -0.498746 28 1 0 4.333244 -2.120600 -0.198429 29 7 0 5.816883 0.085706 0.009842 30 8 0 6.349888 1.191656 0.088713 31 8 0 6.442351 -0.971697 0.073124 32 1 0 4.152739 2.161695 -0.177889 33 1 0 1.702680 2.062249 -0.484805 34 1 0 -0.198036 0.615796 -1.395163 35 1 0 -0.184530 -1.115142 -1.071019 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5344821 0.1001808 0.0969569 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 670 symmetry adapted cartesian basis functions of A symmetry. There are 630 symmetry adapted basis functions of A symmetry. 630 basis functions, 960 primitive gaussians, 670 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1407.4013265293 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 35. 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= 630 RedAO= T EigKep= 1.03D-06 NBF= 630 NBsUse= 629 1.00D-06 EigRej= 9.18D-07 NBFU= 629 Initial guess from the checkpoint file: "/scratch/webmo-1704971/238651/Gau-121546.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000639 -0.000003 -0.000001 Ang= 0.07 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= 22129968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1280. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1688 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 1852 329. Error on total polarization charges = 0.01885 SCF Done: E(RB3LYP) = -936.472304080 A.U. after 10 cycles NFock= 10 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 -0.000011691 0.000017733 -0.000027334 2 6 -0.000003538 0.000015744 0.000026289 3 6 0.000009258 0.000013882 0.000009229 4 6 -0.000009370 -0.000009776 -0.000001374 5 6 0.000008655 -0.000028482 0.000010076 6 6 0.000001420 0.000022218 -0.000007945 7 6 -0.000000959 -0.000000394 -0.000000893 8 6 0.000015106 0.000005200 -0.000003667 9 1 0.000000435 -0.000004568 0.000000877 10 1 0.000000666 0.000005220 -0.000003809 11 8 -0.000017998 -0.000044672 0.000001655 12 6 0.000017311 0.000061388 -0.000004508 13 1 -0.000005112 -0.000008752 -0.000004092 14 1 -0.000006495 -0.000007674 0.000001546 15 1 -0.000005007 -0.000009660 -0.000001948 16 1 0.000002075 0.000007392 -0.000000305 17 1 -0.000003038 0.000000395 0.000001301 18 8 0.000004637 -0.000022142 -0.000003922 19 1 0.000006773 0.000009263 -0.000014595 20 1 -0.000006483 -0.000006030 -0.000004632 21 6 -0.000003732 -0.000001113 0.000009128 22 6 -0.000020410 0.000011420 0.000001227 23 6 0.000047389 0.000016518 0.000019373 24 6 -0.000137527 -0.000023197 -0.000067766 25 6 0.000053245 -0.000001705 0.000021564 26 6 0.000001034 -0.000013818 -0.000007019 27 1 -0.000001057 0.000003900 0.000008243 28 1 -0.000010403 -0.000004364 -0.000000398 29 7 0.000077275 0.000006993 0.000075670 30 8 0.000001127 -0.000057736 -0.000008155 31 8 -0.000011417 0.000058427 -0.000021661 32 1 -0.000008028 0.000000263 -0.000005979 33 1 0.000004268 -0.000008188 -0.000005752 34 1 0.000013406 0.000000238 0.000001407 35 1 -0.000001813 -0.000003923 0.000008164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137527 RMS 0.000024566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080430 RMS 0.000012557 Search for a local minimum. Step number 11 out of a maximum of 186 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 3 4 5 6 7 8 9 10 11 DE= -4.50D-07 DEPred=-2.15D-07 R= 2.09D+00 Trust test= 2.09D+00 RLast= 1.28D-02 DXMaxT set to 4.90D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00111 0.00217 0.00298 0.00713 0.00954 Eigenvalues --- 0.01407 0.01505 0.01533 0.01794 0.02099 Eigenvalues --- 0.02105 0.02140 0.02150 0.02167 0.02175 Eigenvalues --- 0.02187 0.02191 0.02202 0.02211 0.02222 Eigenvalues --- 0.02226 0.02237 0.02245 0.02253 0.02256 Eigenvalues --- 0.03546 0.04468 0.05185 0.05443 0.05926 Eigenvalues --- 0.07821 0.09391 0.10126 0.10678 0.12901 Eigenvalues --- 0.15124 0.15964 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16025 0.16045 0.16060 Eigenvalues --- 0.16128 0.16580 0.17477 0.19984 0.21187 Eigenvalues --- 0.22022 0.22067 0.22979 0.23203 0.24039 Eigenvalues --- 0.24547 0.24952 0.25001 0.25002 0.25043 Eigenvalues --- 0.26460 0.28121 0.28420 0.29328 0.30981 Eigenvalues --- 0.31513 0.34014 0.34310 0.34342 0.34472 Eigenvalues --- 0.34757 0.35081 0.35393 0.35537 0.35568 Eigenvalues --- 0.35701 0.35793 0.35932 0.35947 0.36024 Eigenvalues --- 0.38406 0.41500 0.42200 0.42518 0.42795 Eigenvalues --- 0.42911 0.43386 0.46241 0.46301 0.46476 Eigenvalues --- 0.46742 0.47390 0.47820 0.48424 0.49210 Eigenvalues --- 0.53104 0.55207 0.87452 0.92595 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.30772633D-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. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.98101 0.37069 -0.36923 0.01753 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00066290 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91014 0.00001 -0.00004 0.00007 0.00003 2.91017 R2 2.84894 -0.00000 -0.00000 -0.00001 -0.00001 2.84892 R3 2.06391 0.00001 -0.00003 0.00002 -0.00001 2.06390 R4 2.06391 -0.00001 0.00001 -0.00002 -0.00001 2.06389 R5 2.86276 0.00000 0.00002 0.00000 0.00003 2.86278 R6 2.71175 -0.00002 -0.00000 -0.00003 -0.00003 2.71173 R7 2.07103 0.00001 -0.00001 0.00002 0.00000 2.07104 R8 2.63290 -0.00002 -0.00001 -0.00003 -0.00004 2.63286 R9 2.64126 0.00000 0.00001 0.00000 0.00001 2.64128 R10 2.63225 0.00000 0.00002 0.00000 0.00003 2.63227 R11 2.04782 0.00000 -0.00001 -0.00000 -0.00001 2.04781 R12 2.63875 -0.00002 -0.00001 -0.00002 -0.00004 2.63872 R13 2.04237 0.00001 0.00000 0.00001 0.00001 2.04238 R14 2.64135 -0.00001 0.00001 -0.00001 0.00000 2.64136 R15 2.57783 -0.00002 0.00000 0.00001 0.00001 2.57784 R16 2.61962 -0.00001 0.00000 -0.00001 -0.00001 2.61962 R17 2.04701 -0.00001 0.00001 -0.00001 -0.00000 2.04701 R18 2.04996 0.00000 -0.00001 0.00001 0.00000 2.04996 R19 2.69845 0.00003 -0.00002 0.00012 0.00011 2.69855 R20 2.06507 -0.00000 -0.00000 -0.00001 -0.00002 2.06505 R21 2.06505 -0.00000 -0.00000 -0.00001 -0.00001 2.06504 R22 2.05465 -0.00000 -0.00000 -0.00001 -0.00001 2.05464 R23 1.82413 -0.00002 0.00004 -0.00003 0.00001 1.82414 R24 2.64624 -0.00000 -0.00000 0.00001 0.00001 2.64625 R25 2.64283 -0.00002 0.00002 -0.00003 -0.00001 2.64282 R26 2.61744 -0.00001 0.00005 -0.00005 -0.00001 2.61744 R27 2.04755 0.00001 -0.00001 0.00002 0.00001 2.04755 R28 2.62934 0.00001 -0.00004 0.00005 0.00001 2.62935 R29 2.04103 0.00000 -0.00002 0.00002 -0.00000 2.04103 R30 2.62786 0.00001 -0.00002 0.00005 0.00003 2.62788 R31 2.76134 -0.00008 0.00010 -0.00028 -0.00018 2.76116 R32 2.61940 -0.00001 0.00003 -0.00004 -0.00001 2.61939 R33 2.04109 0.00000 -0.00002 0.00002 -0.00000 2.04109 R34 2.04618 0.00000 -0.00001 0.00001 0.00000 2.04618 R35 2.32478 0.00005 0.00001 0.00006 0.00007 2.32485 R36 2.32468 0.00006 0.00000 0.00007 0.00007 2.32476 A1 1.98059 -0.00002 0.00004 -0.00016 -0.00012 1.98047 A2 1.87782 0.00000 -0.00010 0.00011 0.00001 1.87783 A3 1.89118 -0.00000 0.00007 -0.00012 -0.00005 1.89113 A4 1.91251 0.00001 -0.00007 0.00014 0.00007 1.91258 A5 1.92285 0.00001 -0.00001 0.00004 0.00003 1.92288 A6 1.87549 -0.00000 0.00007 0.00000 0.00008 1.87557 A7 1.95516 0.00001 -0.00015 0.00013 -0.00002 1.95514 A8 1.86025 -0.00002 0.00010 -0.00015 -0.00005 1.86020 A9 1.89030 -0.00000 0.00002 -0.00004 -0.00002 1.89028 A10 1.95986 0.00001 0.00005 0.00001 0.00006 1.95992 A11 1.89037 -0.00000 0.00003 0.00001 0.00004 1.89041 A12 1.90643 0.00001 -0.00004 0.00003 -0.00001 1.90642 A13 2.11935 -0.00000 0.00005 -0.00002 0.00003 2.11938 A14 2.10300 0.00000 -0.00007 0.00002 -0.00005 2.10296 A15 2.06072 -0.00000 0.00002 -0.00001 0.00001 2.06073 A16 2.12100 -0.00000 0.00000 -0.00000 -0.00000 2.12100 A17 2.08855 0.00000 0.00002 -0.00002 -0.00000 2.08855 A18 2.07359 0.00000 -0.00002 0.00002 0.00000 2.07360 A19 2.08764 0.00000 -0.00003 0.00002 -0.00000 2.08764 A20 2.08239 -0.00000 0.00003 -0.00004 -0.00001 2.08237 A21 2.11316 -0.00000 -0.00000 0.00002 0.00002 2.11317 A22 2.08531 0.00000 0.00003 -0.00002 0.00001 2.08532 A23 2.17305 -0.00001 -0.00006 0.00004 -0.00001 2.17304 A24 2.02481 0.00000 0.00002 -0.00002 0.00000 2.02481 A25 2.09570 -0.00000 -0.00001 0.00001 -0.00000 2.09570 A26 2.07700 0.00000 0.00005 -0.00002 0.00003 2.07703 A27 2.11046 0.00000 -0.00004 0.00001 -0.00003 2.11043 A28 2.11597 0.00000 -0.00002 0.00001 -0.00001 2.11596 A29 2.08834 0.00000 0.00002 0.00001 0.00002 2.08837 A30 2.07887 -0.00000 0.00000 -0.00001 -0.00001 2.07886 A31 2.06615 -0.00005 -0.00009 -0.00003 -0.00011 2.06604 A32 1.94030 -0.00001 0.00001 -0.00006 -0.00006 1.94025 A33 1.94029 -0.00001 0.00001 -0.00005 -0.00005 1.94024 A34 1.84681 -0.00001 0.00001 -0.00006 -0.00005 1.84676 A35 1.91373 0.00001 -0.00003 0.00009 0.00006 1.91379 A36 1.91076 0.00001 0.00001 0.00004 0.00005 1.91081 A37 1.91068 0.00001 0.00000 0.00004 0.00005 1.91073 A38 1.88761 0.00001 -0.00007 0.00008 0.00002 1.88763 A39 2.10065 0.00002 -0.00004 0.00005 0.00001 2.10066 A40 2.11302 -0.00001 0.00002 -0.00003 -0.00001 2.11301 A41 2.06951 -0.00001 0.00002 -0.00003 -0.00000 2.06950 A42 2.11525 0.00000 -0.00001 0.00000 -0.00001 2.11524 A43 2.08966 0.00000 -0.00002 0.00003 0.00001 2.08966 A44 2.07826 -0.00001 0.00003 -0.00003 0.00000 2.07826 A45 2.07147 0.00002 -0.00006 0.00009 0.00002 2.07149 A46 2.11529 0.00000 -0.00006 0.00002 -0.00005 2.11524 A47 2.09641 -0.00002 0.00013 -0.00011 0.00002 2.09643 A48 2.12320 -0.00004 0.00012 -0.00016 -0.00004 2.12316 A49 2.07972 0.00002 -0.00006 0.00008 0.00002 2.07975 A50 2.08026 0.00002 -0.00006 0.00008 0.00001 2.08027 A51 2.07208 0.00002 -0.00008 0.00009 0.00001 2.07210 A52 2.09618 -0.00002 0.00013 -0.00011 0.00002 2.09620 A53 2.11492 -0.00000 -0.00005 0.00002 -0.00003 2.11489 A54 2.11485 0.00000 0.00001 0.00000 0.00001 2.11486 A55 2.08769 -0.00000 -0.00002 0.00001 -0.00001 2.08768 A56 2.08064 -0.00000 0.00001 -0.00001 -0.00000 2.08064 A57 2.06534 -0.00001 0.00002 -0.00002 -0.00000 2.06534 A58 2.06571 -0.00002 0.00002 -0.00003 -0.00001 2.06570 A59 2.15214 0.00003 -0.00004 0.00006 0.00001 2.15215 D1 3.05175 0.00000 0.00017 -0.00030 -0.00013 3.05162 D2 -1.08138 0.00000 0.00020 -0.00030 -0.00010 -1.08149 D3 0.96799 -0.00000 0.00021 -0.00037 -0.00016 0.96783 D4 0.93294 -0.00000 0.00030 -0.00044 -0.00015 0.93279 D5 3.08299 -0.00000 0.00033 -0.00045 -0.00012 3.08286 D6 -1.15083 -0.00001 0.00034 -0.00051 -0.00017 -1.15100 D7 -1.08989 -0.00000 0.00023 -0.00044 -0.00022 -1.09011 D8 1.06015 0.00000 0.00026 -0.00045 -0.00019 1.05996 D9 3.10952 -0.00000 0.00027 -0.00051 -0.00024 3.10928 D10 -1.36488 -0.00000 -0.00064 0.00001 -0.00062 -1.36550 D11 1.77211 -0.00000 -0.00070 -0.00004 -0.00075 1.77137 D12 0.73440 -0.00000 -0.00078 0.00014 -0.00064 0.73376 D13 -2.41179 -0.00000 -0.00085 0.00008 -0.00077 -2.41256 D14 2.79435 0.00000 -0.00074 0.00025 -0.00049 2.79386 D15 -0.35184 0.00000 -0.00081 0.00019 -0.00061 -0.35246 D16 1.29318 -0.00000 0.00086 0.00013 0.00099 1.29416 D17 -1.83200 -0.00000 0.00096 0.00017 0.00113 -1.83087 D18 -0.79959 0.00001 0.00081 0.00022 0.00102 -0.79856 D19 2.35842 0.00001 0.00091 0.00026 0.00117 2.35959 D20 -2.90628 -0.00000 0.00081 0.00017 0.00097 -2.90531 D21 0.25173 0.00000 0.00092 0.00021 0.00112 0.25285 D22 -3.12963 0.00000 0.00105 0.00000 0.00106 -3.12857 D23 -0.98251 0.00001 0.00096 0.00007 0.00103 -0.98148 D24 1.11489 0.00001 0.00100 0.00012 0.00111 1.11600 D25 -3.12323 0.00000 0.00010 -0.00000 0.00010 -3.12313 D26 0.02843 0.00000 0.00002 0.00005 0.00008 0.02851 D27 0.00233 0.00000 -0.00000 -0.00004 -0.00004 0.00228 D28 -3.12919 0.00000 -0.00008 0.00001 -0.00007 -3.12926 D29 3.11866 -0.00000 -0.00015 0.00004 -0.00012 3.11854 D30 -0.02551 -0.00000 -0.00009 -0.00006 -0.00014 -0.02565 D31 -0.00706 0.00000 -0.00005 0.00007 0.00002 -0.00704 D32 3.13196 -0.00000 0.00002 -0.00002 -0.00000 3.13196 D33 0.00393 0.00000 0.00002 0.00001 0.00003 0.00396 D34 -3.13704 -0.00000 0.00003 0.00000 0.00003 -3.13701 D35 3.13553 -0.00000 0.00010 -0.00004 0.00006 3.13559 D36 -0.00543 -0.00000 0.00011 -0.00005 0.00006 -0.00538 D37 -0.00555 -0.00000 0.00001 -0.00001 0.00000 -0.00555 D38 3.14113 0.00000 0.00004 -0.00000 0.00003 3.14117 D39 3.13540 -0.00000 0.00000 -0.00000 0.00000 3.13541 D40 -0.00110 0.00000 0.00003 0.00000 0.00003 -0.00107 D41 0.00093 0.00000 -0.00007 0.00004 -0.00002 0.00091 D42 -3.13218 0.00000 -0.00001 -0.00000 -0.00001 -3.13219 D43 3.13786 0.00000 -0.00009 0.00004 -0.00005 3.13781 D44 0.00475 -0.00000 -0.00003 -0.00001 -0.00004 0.00470 D45 -0.00466 -0.00000 -0.00004 -0.00006 -0.00010 -0.00476 D46 -3.14132 -0.00000 -0.00002 -0.00005 -0.00007 -3.14139 D47 0.00549 -0.00000 0.00009 -0.00008 0.00001 0.00550 D48 -3.13354 0.00000 0.00002 0.00001 0.00003 -3.13351 D49 3.13844 0.00000 0.00003 -0.00003 0.00000 3.13844 D50 -0.00059 0.00000 -0.00004 0.00006 0.00003 -0.00057 D51 -1.06692 -0.00000 0.00006 -0.00000 0.00006 -1.06686 D52 1.07037 0.00000 0.00003 0.00003 0.00007 1.07044 D53 -3.13992 0.00000 0.00004 0.00002 0.00006 -3.13985 D54 3.13041 -0.00000 -0.00006 -0.00008 -0.00014 3.13027 D55 -0.01750 -0.00000 0.00001 -0.00022 -0.00022 -0.01772 D56 -0.00670 -0.00000 0.00001 -0.00002 -0.00001 -0.00671 D57 3.12857 -0.00000 0.00008 -0.00017 -0.00009 3.12848 D58 -3.13227 0.00000 0.00004 0.00009 0.00013 -3.13214 D59 0.01082 -0.00000 0.00015 -0.00002 0.00013 0.01095 D60 0.00481 0.00000 -0.00003 0.00003 0.00000 0.00481 D61 -3.13529 -0.00000 0.00008 -0.00008 0.00000 -3.13529 D62 0.00347 -0.00000 0.00002 -0.00002 0.00000 0.00347 D63 3.13897 -0.00000 0.00001 -0.00005 -0.00004 3.13893 D64 -3.13185 0.00000 -0.00004 0.00012 0.00008 -3.13176 D65 0.00365 0.00000 -0.00006 0.00009 0.00003 0.00369 D66 0.00179 0.00000 -0.00003 0.00005 0.00002 0.00181 D67 3.13946 0.00000 -0.00005 0.00005 -0.00000 3.13946 D68 -3.13377 0.00000 -0.00002 0.00008 0.00006 -3.13371 D69 0.00389 0.00000 -0.00003 0.00008 0.00005 0.00394 D70 -0.00362 -0.00000 0.00001 -0.00004 -0.00003 -0.00365 D71 3.13730 0.00000 -0.00001 0.00003 0.00002 3.13733 D72 -3.14129 -0.00000 0.00003 -0.00004 -0.00001 -3.14130 D73 -0.00037 0.00000 0.00001 0.00003 0.00004 -0.00033 D74 0.00403 -0.00001 0.00046 -0.00012 0.00034 0.00436 D75 -3.13841 0.00001 0.00042 0.00036 0.00078 -3.13763 D76 -3.14139 -0.00001 0.00044 -0.00012 0.00032 -3.14107 D77 -0.00064 0.00001 0.00041 0.00036 0.00076 0.00012 D78 0.00023 0.00000 0.00002 -0.00000 0.00002 0.00025 D79 3.14034 0.00000 -0.00009 0.00011 0.00002 3.14036 D80 -3.14068 -0.00000 0.00005 -0.00008 -0.00003 -3.14072 D81 -0.00058 0.00000 -0.00007 0.00004 -0.00003 -0.00061 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.004254 0.001800 NO RMS Displacement 0.000663 0.001200 YES Predicted change in Energy=-6.298366D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001507 0.001865 -0.000882 2 6 0 0.020233 -0.152475 1.531246 3 6 0 1.426916 -0.095680 2.090710 4 6 0 2.127568 1.105659 2.174440 5 6 0 3.428995 1.156861 2.668345 6 6 0 4.054877 -0.019059 3.087001 7 6 0 3.363162 -1.231241 3.010572 8 6 0 2.066479 -1.261486 2.521326 9 1 0 1.541523 -2.209714 2.475972 10 1 0 3.852900 -2.137480 3.345647 11 8 0 5.323120 -0.084307 3.585165 12 6 0 6.075796 1.125063 3.685763 13 1 0 6.221016 1.582301 2.703925 14 1 0 5.588681 1.838500 4.354994 15 1 0 7.040163 0.840275 4.099347 16 1 0 3.937699 2.108959 2.721419 17 1 0 1.652336 2.026860 1.858452 18 8 0 -0.817437 0.886861 2.057807 19 1 0 -0.812499 0.818264 3.020646 20 1 0 -0.411893 -1.127321 1.784301 21 6 0 -1.368543 -0.172687 -0.605292 22 6 0 -1.905296 -1.453659 -0.784025 23 6 0 -3.167520 -1.633493 -1.325245 24 6 0 -3.901062 -0.511061 -1.696778 25 6 0 -3.396639 0.775234 -1.539252 26 6 0 -2.132214 0.932709 -0.993572 27 1 0 -1.731211 1.930694 -0.868412 28 1 0 -3.986138 1.628891 -1.839877 29 7 0 -5.232698 -0.688928 -2.271279 30 8 0 -5.663672 -1.833673 -2.402997 31 8 0 -5.866527 0.313384 -2.598458 32 1 0 -3.580533 -2.621588 -1.465356 33 1 0 -1.324865 -2.323735 -0.501040 34 1 0 0.682561 -0.744168 -0.416140 35 1 0 0.401385 0.986618 -0.252244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539996 0.000000 3 C 2.532995 1.514920 0.000000 4 C 3.235819 2.537215 1.393248 0.000000 5 C 4.495160 3.824528 2.431222 1.392938 0.000000 6 C 5.095613 4.326260 2.811520 2.410866 1.396348 7 C 4.678689 3.811472 2.425839 2.772527 2.413396 8 C 3.495955 2.529286 1.397704 2.393207 2.779652 9 H 3.660264 2.727465 2.151906 3.380247 3.864374 10 H 5.532565 4.682054 3.410163 3.855703 3.389854 11 O 6.417687 5.687164 4.173000 3.690218 2.443105 12 C 7.193741 6.553159 5.064237 4.227644 2.835790 13 H 6.963910 6.544794 5.116155 4.154979 2.824472 14 H 7.318701 6.553254 5.117452 4.155860 2.823767 15 H 8.188863 7.540564 6.034830 5.282923 3.897246 16 H 5.229185 4.677300 3.400332 2.140647 1.080781 17 H 3.206706 2.742320 2.147076 1.083654 2.137602 18 O 2.385810 1.434983 2.450222 2.955424 4.298586 19 H 3.233998 1.963183 2.591342 3.072890 4.269548 20 H 2.152403 1.095945 2.130584 3.404008 4.555375 21 C 1.507586 2.548313 3.884449 4.645844 5.958251 22 C 2.523442 3.280430 4.605632 5.618418 6.869376 23 C 3.804086 4.529318 5.928108 6.912938 8.200539 24 C 4.285930 5.091687 6.550187 7.344691 8.692870 25 C 3.809473 4.686536 6.099328 6.664650 8.027378 26 C 2.530745 3.490753 4.820559 5.311493 6.662351 27 H 2.734100 3.628431 4.778741 4.982952 6.303586 28 H 4.682994 5.530709 6.908315 7.332525 8.690862 29 N 5.747069 6.506939 7.983066 8.783989 10.140598 30 O 6.421340 7.114174 8.572658 9.502422 10.832285 31 O 6.424817 7.205930 8.680435 9.344186 10.717155 32 H 4.675275 5.295438 6.640810 7.728059 8.972048 33 H 2.723571 3.264024 4.387904 5.553218 6.690197 34 H 1.092171 2.140348 2.694235 3.495857 4.546522 35 H 1.092165 2.150266 2.777142 2.980382 4.210136 6 7 8 9 10 6 C 0.000000 7 C 1.397747 0.000000 8 C 2.411916 1.386241 0.000000 9 H 3.389583 2.135785 1.084791 0.000000 10 H 2.143688 1.083230 2.153640 2.470630 0.000000 11 O 1.364134 2.342444 3.622597 4.477514 2.536618 12 C 2.398258 3.656013 4.808966 5.757079 3.962465 13 H 2.720892 4.022110 5.037920 6.027353 4.456068 14 H 2.722294 4.022898 5.037674 6.024803 4.454226 15 H 3.267297 4.358548 5.625396 6.494060 4.426481 16 H 2.162369 3.401563 3.860233 4.944981 4.292912 17 H 3.386343 3.856102 3.379961 4.282776 4.939226 18 O 5.061558 4.782418 3.625909 3.915141 5.711148 19 H 4.939318 4.651528 3.586530 3.873854 5.532449 20 H 4.783023 3.970590 2.589119 2.337909 4.652599 21 C 6.562782 6.048474 4.770807 4.702356 6.836212 22 C 7.250282 6.496545 5.170810 4.804140 7.118892 23 C 8.616109 7.849263 6.506093 6.079175 8.447339 24 C 9.296428 8.686009 7.346229 7.065337 9.391230 25 C 8.806714 8.391767 7.105082 7.029750 9.214226 26 C 7.472418 7.135476 5.898986 5.950538 8.004778 27 H 7.275002 7.141218 6.008560 6.248094 8.092628 28 H 9.573286 9.258479 8.000535 7.994778 10.125499 29 N 10.743320 10.103507 8.750707 8.410663 10.779436 30 O 11.308541 10.542931 9.183224 8.709798 11.122246 31 O 11.439809 10.910282 9.572095 9.327115 11.653600 32 H 9.262645 8.377464 7.045017 6.476045 8.867696 33 H 6.864925 5.958403 4.665221 4.134221 6.452980 34 H 4.916330 4.377810 3.288094 3.354095 5.113063 35 H 5.050737 4.933254 3.939442 4.354264 5.883686 11 12 13 14 15 11 O 0.000000 12 C 1.428012 0.000000 13 H 2.088153 1.092777 0.000000 14 H 2.088145 1.092770 1.786481 0.000000 15 H 2.016798 1.087271 1.780114 1.780058 0.000000 16 H 2.734202 2.543515 2.343333 2.338259 3.624020 17 H 4.573097 4.870247 4.667472 4.665084 5.954685 18 O 6.401751 7.086864 7.102177 6.871755 8.118616 19 H 6.227289 6.927129 7.081977 6.617890 7.926435 20 H 6.100931 7.125931 7.223796 7.170177 8.047609 21 C 7.895953 8.689964 8.463586 8.777942 9.688449 22 C 8.556573 9.504033 9.349855 9.664756 10.446564 23 C 9.929907 10.870084 10.710749 10.999586 11.821274 24 C 10.637977 11.453660 11.234091 11.497808 12.455182 25 C 10.150500 10.823594 10.543016 10.798548 11.862751 26 C 8.808016 9.450111 9.158051 9.436092 10.491847 27 H 8.582433 9.074079 8.724728 8.992958 10.139262 28 H 10.910014 11.490390 11.172927 11.406030 12.548929 29 N 12.086719 12.909645 12.692465 12.938223 13.912097 30 O 12.634395 13.551466 13.378914 13.629774 14.519569 31 O 12.790760 13.519221 13.260245 13.486966 14.550631 32 H 10.546117 11.567891 11.451023 11.740670 12.479968 33 H 8.118362 9.175692 9.081257 9.418194 10.057247 34 H 6.162844 7.028985 6.769176 7.314637 7.957336 35 H 6.332145 6.908401 6.554531 6.990020 7.939215 16 17 18 19 20 16 H 0.000000 17 H 2.444246 0.000000 18 O 4.954313 2.727474 0.000000 19 H 4.931512 2.981075 0.965292 0.000000 20 H 5.501877 3.770331 2.072728 2.339729 0.000000 21 C 6.665516 4.475907 2.918639 3.799815 2.745298 22 C 7.689016 5.635019 3.838943 4.564138 2.988821 23 C 8.992529 6.838503 4.829091 5.517608 4.185566 24 C 9.371827 7.065474 5.055674 5.793135 4.967090 25 C 8.586306 6.213140 4.427593 5.241403 4.855351 26 C 7.213083 4.863540 3.322899 4.227138 3.862617 27 H 6.712318 4.346657 3.238415 4.148049 4.257810 28 H 9.155495 6.754880 5.077718 5.861210 5.788489 29 N 10.809781 8.475486 6.381115 7.057921 6.315067 30 O 11.575418 9.305247 7.126435 7.744840 6.753783 31 O 11.298143 8.906927 6.892242 7.574460 7.144036 32 H 9.819927 7.748463 5.688286 6.294347 4.778429 33 H 7.597868 5.775691 4.136800 4.747310 2.736368 34 H 5.346077 3.713870 3.321245 4.060529 2.487283 35 H 4.754770 2.664961 2.613774 3.494806 3.045928 21 22 23 24 25 21 C 0.000000 22 C 1.400336 0.000000 23 C 2.426645 1.385088 0.000000 24 C 2.778397 2.388449 1.391393 0.000000 25 C 2.425698 2.786115 2.429046 1.390616 0.000000 26 C 1.398519 2.406274 2.786981 2.389099 1.386123 27 H 2.150575 3.389878 3.869769 3.369957 2.135127 28 H 3.409060 3.866114 3.402665 2.146418 1.080099 29 N 4.239541 3.724022 2.460110 1.461144 2.459826 30 O 4.943557 4.109850 2.726242 2.314053 3.562567 31 O 4.943768 4.701697 3.563151 2.314258 2.726824 32 H 3.410239 2.152832 1.080065 2.147234 3.402598 33 H 2.154016 1.083519 2.133336 3.369327 3.869592 34 H 2.137614 2.708453 4.054687 4.764868 4.495535 35 H 2.145058 3.399782 4.555590 4.779202 4.015727 26 27 28 29 30 26 C 0.000000 27 H 1.082794 0.000000 28 H 2.153587 2.473768 0.000000 29 N 3.724948 4.592479 2.666889 0.000000 30 O 4.702185 5.655940 3.888517 1.230256 0.000000 31 O 4.111486 4.765458 2.416995 1.230209 2.165457 32 H 3.866941 4.949708 4.286181 2.667271 2.416495 33 H 3.390993 4.289552 4.949557 4.591023 4.762651 34 H 3.326906 3.631217 5.427263 6.199586 6.738642 35 H 2.640378 2.412242 4.709931 6.215049 7.026001 31 32 33 34 35 31 O 0.000000 32 H 3.888926 0.000000 33 H 5.655109 2.471165 0.000000 34 H 6.983658 4.774885 2.555777 0.000000 35 H 6.726417 5.508762 3.741695 1.761120 0.000000 Stoichiometry C15H15NO4 Framework group C1[X(C15H15NO4)] Deg. of freedom 99 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 0.115162 -0.142186 -0.674797 2 6 0 -0.660428 0.107407 0.632012 3 6 0 -2.156320 0.171368 0.401362 4 6 0 -2.901665 -0.977433 0.144737 5 6 0 -4.273565 -0.918385 -0.089097 6 6 0 -4.923810 0.317207 -0.072318 7 6 0 -4.188916 1.477807 0.185818 8 6 0 -2.825203 1.398460 0.421726 9 1 0 -2.271479 2.308216 0.627895 10 1 0 -4.702659 2.431254 0.205706 11 8 0 -6.259553 0.490500 -0.288243 12 6 0 -7.058793 -0.662079 -0.556558 13 1 0 -6.727002 -1.169395 -1.465792 14 1 0 -7.037455 -1.361223 0.283018 15 1 0 -8.072268 -0.293876 -0.696032 16 1 0 -4.817537 -1.832513 -0.280284 17 1 0 -2.411270 -1.943719 0.134264 18 8 0 -0.293232 -0.946642 1.533858 19 1 0 -0.777152 -0.818494 2.359199 20 1 0 -0.334707 1.067797 1.047527 21 6 0 1.612120 -0.089375 -0.504078 22 6 0 2.271182 1.142902 -0.414237 23 6 0 3.644047 1.211471 -0.243923 24 6 0 4.367561 0.025497 -0.166671 25 6 0 3.746533 -1.215369 -0.258255 26 6 0 2.371405 -1.261253 -0.426343 27 1 0 1.879804 -2.223221 -0.499758 28 1 0 4.333069 -2.120400 -0.199017 29 7 0 5.816700 0.085807 0.010243 30 8 0 6.349697 1.191742 0.089943 31 8 0 6.442240 -0.971666 0.072420 32 1 0 4.152678 2.161927 -0.177072 33 1 0 1.702713 2.062646 -0.484436 34 1 0 -0.198175 0.616978 -1.394746 35 1 0 -0.184527 -1.114312 -1.072267 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5345102 0.1001856 0.0969597 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 670 symmetry adapted cartesian basis functions of A symmetry. There are 630 symmetry adapted basis functions of A symmetry. 630 basis functions, 960 primitive gaussians, 670 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1407.4146751075 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 35. 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= 630 RedAO= T EigKep= 1.03D-06 NBF= 630 NBsUse= 629 1.00D-06 EigRej= 9.17D-07 NBFU= 629 Initial guess from the checkpoint file: "/scratch/webmo-1704971/238651/Gau-121546.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000273 -0.000002 0.000006 Ang= -0.03 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= 22097388. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2576 474. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 581. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1671 424. Error on total polarization charges = 0.01885 SCF Done: E(RB3LYP) = -936.472304095 A.U. after 8 cycles NFock= 8 Conv=0.69D-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 -0.000019325 0.000009744 -0.000019333 2 6 -0.000000190 0.000022742 0.000025748 3 6 -0.000003577 0.000000926 0.000001841 4 6 -0.000001668 -0.000001621 -0.000001031 5 6 -0.000001869 -0.000020381 0.000004239 6 6 0.000010404 0.000014230 -0.000000346 7 6 -0.000009964 -0.000004445 -0.000004229 8 6 0.000018790 0.000008175 0.000001502 9 1 -0.000000411 -0.000003426 -0.000000480 10 1 0.000004288 0.000006198 -0.000001695 11 8 -0.000011407 -0.000016419 -0.000002200 12 6 0.000006964 0.000023948 -0.000001996 13 1 -0.000001868 -0.000003685 -0.000003992 14 1 -0.000003627 -0.000003293 0.000001731 15 1 -0.000001700 -0.000005012 -0.000001343 16 1 -0.000000321 0.000003431 -0.000001059 17 1 -0.000004965 0.000001159 0.000001360 18 8 0.000014016 -0.000017350 0.000007270 19 1 0.000001682 0.000005338 -0.000017430 20 1 -0.000001780 -0.000008967 -0.000002295 21 6 -0.000001354 -0.000007603 0.000007711 22 6 -0.000015096 0.000014330 -0.000004262 23 6 0.000047851 0.000012223 0.000021974 24 6 -0.000108525 -0.000015671 -0.000036307 25 6 0.000053960 -0.000002479 0.000025435 26 6 0.000000649 -0.000006841 -0.000011046 27 1 -0.000002678 0.000002222 0.000007989 28 1 -0.000012240 -0.000006004 -0.000002382 29 7 0.000052080 -0.000001114 -0.000013052 30 8 -0.000003599 -0.000014847 0.000014073 31 8 -0.000008551 0.000017828 0.000010290 32 1 -0.000011877 0.000002039 -0.000005973 33 1 0.000002303 -0.000005564 -0.000002835 34 1 0.000010711 0.000001925 -0.000002551 35 1 0.000002893 -0.000001735 0.000004671 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108525 RMS 0.000017069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041485 RMS 0.000007791 Search for a local minimum. Step number 12 out of a maximum of 186 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 3 4 5 6 7 8 9 10 11 12 DE= -1.48D-08 DEPred=-6.30D-08 R= 2.35D-01 Trust test= 2.35D-01 RLast= 3.86D-03 DXMaxT set to 4.90D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00116 0.00166 0.00284 0.00715 0.00939 Eigenvalues --- 0.01411 0.01505 0.01549 0.01802 0.02089 Eigenvalues --- 0.02140 0.02149 0.02159 0.02167 0.02183 Eigenvalues --- 0.02189 0.02191 0.02203 0.02214 0.02220 Eigenvalues --- 0.02227 0.02233 0.02242 0.02253 0.02255 Eigenvalues --- 0.03905 0.04868 0.05431 0.05466 0.07753 Eigenvalues --- 0.07797 0.09362 0.10128 0.10680 0.13057 Eigenvalues --- 0.14773 0.15944 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16019 0.16061 0.16072 Eigenvalues --- 0.16127 0.16637 0.17461 0.19815 0.20374 Eigenvalues --- 0.22011 0.22021 0.22977 0.23035 0.23233 Eigenvalues --- 0.24046 0.24965 0.25001 0.25004 0.25086 Eigenvalues --- 0.25519 0.28353 0.28819 0.29522 0.31020 Eigenvalues --- 0.31517 0.34003 0.34341 0.34349 0.34467 Eigenvalues --- 0.34703 0.35082 0.35379 0.35511 0.35546 Eigenvalues --- 0.35670 0.35757 0.35940 0.35995 0.36064 Eigenvalues --- 0.37701 0.41143 0.42026 0.42532 0.42633 Eigenvalues --- 0.42865 0.43552 0.46253 0.46283 0.46501 Eigenvalues --- 0.46593 0.47346 0.47785 0.47979 0.49494 Eigenvalues --- 0.53331 0.54962 0.87896 0.92601 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-8.78904906D-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. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.34049 -0.18519 0.01830 -0.29382 0.12023 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00048624 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91017 0.00001 0.00000 0.00007 0.00007 2.91024 R2 2.84892 0.00000 -0.00001 0.00001 0.00000 2.84893 R3 2.06390 0.00001 -0.00001 0.00002 0.00001 2.06391 R4 2.06389 -0.00000 -0.00003 0.00001 -0.00001 2.06388 R5 2.86278 -0.00001 0.00002 -0.00002 0.00000 2.86279 R6 2.71173 -0.00002 -0.00001 -0.00003 -0.00005 2.71168 R7 2.07104 0.00001 0.00000 0.00001 0.00002 2.07105 R8 2.63286 -0.00001 -0.00006 0.00001 -0.00004 2.63281 R9 2.64128 0.00000 0.00000 0.00001 0.00002 2.64129 R10 2.63227 -0.00000 0.00001 0.00000 0.00001 2.63228 R11 2.04781 0.00000 0.00000 0.00001 0.00001 2.04782 R12 2.63872 -0.00001 -0.00003 0.00000 -0.00003 2.63869 R13 2.04238 0.00000 0.00000 -0.00000 0.00000 2.04238 R14 2.64136 -0.00001 -0.00003 0.00001 -0.00002 2.64134 R15 2.57784 -0.00001 0.00001 -0.00001 -0.00000 2.57784 R16 2.61962 -0.00001 0.00000 -0.00002 -0.00002 2.61960 R17 2.04701 -0.00000 -0.00001 0.00000 -0.00001 2.04700 R18 2.04996 0.00000 -0.00000 0.00001 0.00000 2.04996 R19 2.69855 0.00001 0.00010 -0.00003 0.00008 2.69863 R20 2.06505 0.00000 -0.00002 0.00001 -0.00001 2.06504 R21 2.06504 0.00000 -0.00001 0.00000 -0.00001 2.06503 R22 2.05464 -0.00000 -0.00001 0.00000 -0.00001 2.05464 R23 1.82414 -0.00002 0.00001 -0.00003 -0.00002 1.82411 R24 2.64625 -0.00001 -0.00002 0.00001 -0.00001 2.64624 R25 2.64282 -0.00001 -0.00004 0.00001 -0.00003 2.64279 R26 2.61744 -0.00001 0.00003 -0.00003 -0.00000 2.61744 R27 2.04755 0.00000 0.00001 0.00000 0.00001 2.04757 R28 2.62935 0.00001 -0.00001 0.00002 0.00001 2.62936 R29 2.04103 0.00000 -0.00002 0.00002 0.00000 2.04103 R30 2.62788 0.00001 0.00002 0.00002 0.00004 2.62792 R31 2.76116 -0.00004 -0.00020 -0.00000 -0.00020 2.76096 R32 2.61939 -0.00001 0.00002 -0.00003 -0.00001 2.61938 R33 2.04109 0.00000 -0.00002 0.00002 -0.00000 2.04109 R34 2.04618 0.00000 0.00002 -0.00001 0.00001 2.04619 R35 2.32485 0.00001 0.00009 -0.00004 0.00006 2.32490 R36 2.32476 0.00002 0.00010 -0.00004 0.00006 2.32482 A1 1.98047 0.00000 -0.00017 0.00016 -0.00001 1.98046 A2 1.87783 -0.00000 -0.00006 0.00002 -0.00004 1.87779 A3 1.89113 -0.00001 0.00002 -0.00007 -0.00005 1.89108 A4 1.91258 0.00000 0.00010 -0.00003 0.00006 1.91264 A5 1.92288 0.00000 0.00004 -0.00000 0.00004 1.92292 A6 1.87557 -0.00000 0.00009 -0.00009 -0.00000 1.87557 A7 1.95514 0.00001 -0.00002 -0.00002 -0.00004 1.95510 A8 1.86020 -0.00001 -0.00003 0.00003 0.00000 1.86021 A9 1.89028 -0.00000 -0.00002 -0.00002 -0.00004 1.89024 A10 1.95992 -0.00000 -0.00001 0.00002 0.00001 1.95992 A11 1.89041 -0.00000 0.00006 -0.00005 0.00002 1.89043 A12 1.90642 0.00001 0.00001 0.00003 0.00005 1.90647 A13 2.11938 -0.00001 0.00004 -0.00004 -0.00000 2.11938 A14 2.10296 0.00001 -0.00005 0.00005 -0.00000 2.10295 A15 2.06073 -0.00000 0.00001 -0.00001 0.00000 2.06073 A16 2.12100 -0.00000 -0.00001 -0.00001 -0.00002 2.12098 A17 2.08855 -0.00000 0.00001 -0.00001 0.00000 2.08855 A18 2.07360 0.00000 -0.00000 0.00002 0.00002 2.07362 A19 2.08764 0.00000 -0.00000 0.00002 0.00002 2.08766 A20 2.08237 -0.00000 -0.00002 -0.00002 -0.00004 2.08234 A21 2.11317 -0.00000 0.00002 -0.00000 0.00001 2.11319 A22 2.08532 -0.00000 0.00001 -0.00002 -0.00001 2.08532 A23 2.17304 0.00001 -0.00001 0.00005 0.00004 2.17308 A24 2.02481 -0.00000 -0.00001 -0.00003 -0.00004 2.02477 A25 2.09570 -0.00000 -0.00001 0.00001 -0.00000 2.09569 A26 2.07703 -0.00001 0.00006 -0.00006 -0.00000 2.07703 A27 2.11043 0.00001 -0.00004 0.00005 0.00001 2.11043 A28 2.11596 0.00000 -0.00001 0.00001 0.00001 2.11596 A29 2.08837 -0.00000 0.00002 -0.00001 0.00001 2.08837 A30 2.07886 -0.00000 -0.00001 -0.00000 -0.00002 2.07885 A31 2.06604 -0.00001 -0.00013 0.00007 -0.00006 2.06598 A32 1.94025 -0.00001 -0.00007 0.00001 -0.00006 1.94019 A33 1.94024 -0.00000 -0.00008 0.00003 -0.00005 1.94020 A34 1.84676 -0.00001 -0.00007 -0.00001 -0.00009 1.84667 A35 1.91379 0.00001 0.00008 -0.00000 0.00008 1.91387 A36 1.91081 0.00001 0.00007 -0.00002 0.00005 1.91086 A37 1.91073 0.00001 0.00007 -0.00001 0.00006 1.91078 A38 1.88763 0.00001 -0.00002 0.00003 0.00001 1.88764 A39 2.10066 0.00002 -0.00000 0.00007 0.00007 2.10073 A40 2.11301 -0.00001 0.00003 -0.00005 -0.00002 2.11299 A41 2.06950 -0.00001 -0.00002 -0.00002 -0.00005 2.06946 A42 2.11524 0.00001 0.00001 0.00001 0.00002 2.11527 A43 2.08966 -0.00000 -0.00004 0.00004 -0.00000 2.08966 A44 2.07826 -0.00001 0.00003 -0.00005 -0.00002 2.07825 A45 2.07149 0.00002 0.00003 0.00004 0.00007 2.07156 A46 2.11524 0.00001 -0.00006 0.00006 0.00001 2.11525 A47 2.09643 -0.00002 0.00002 -0.00010 -0.00008 2.09636 A48 2.12316 -0.00004 -0.00006 -0.00008 -0.00014 2.12302 A49 2.07975 0.00002 0.00003 0.00004 0.00007 2.07981 A50 2.08027 0.00002 0.00003 0.00004 0.00007 2.08035 A51 2.07210 0.00002 0.00002 0.00006 0.00009 2.07218 A52 2.09620 -0.00002 0.00002 -0.00011 -0.00009 2.09611 A53 2.11489 0.00000 -0.00004 0.00004 -0.00000 2.11489 A54 2.11486 0.00000 0.00002 -0.00001 0.00001 2.11487 A55 2.08768 -0.00000 -0.00003 0.00002 -0.00000 2.08768 A56 2.08064 -0.00000 0.00000 -0.00001 -0.00001 2.08063 A57 2.06534 -0.00001 -0.00000 -0.00000 -0.00001 2.06533 A58 2.06570 -0.00001 -0.00002 0.00000 -0.00001 2.06568 A59 2.15215 0.00001 0.00002 0.00000 0.00002 2.15217 D1 3.05162 0.00000 -0.00004 -0.00011 -0.00015 3.05147 D2 -1.08149 -0.00000 -0.00009 -0.00008 -0.00016 -1.08165 D3 0.96783 0.00000 -0.00009 -0.00003 -0.00012 0.96771 D4 0.93279 -0.00000 -0.00001 -0.00018 -0.00019 0.93260 D5 3.08286 -0.00001 -0.00006 -0.00015 -0.00021 3.08266 D6 -1.15100 -0.00000 -0.00006 -0.00010 -0.00017 -1.15117 D7 -1.09011 0.00000 -0.00009 -0.00005 -0.00014 -1.09025 D8 1.05996 0.00000 -0.00014 -0.00002 -0.00016 1.05981 D9 3.10928 0.00000 -0.00015 0.00003 -0.00012 3.10917 D10 -1.36550 -0.00000 -0.00021 -0.00010 -0.00031 -1.36581 D11 1.77137 -0.00000 -0.00037 0.00005 -0.00032 1.77105 D12 0.73376 -0.00000 -0.00034 0.00001 -0.00032 0.73343 D13 -2.41256 0.00000 -0.00049 0.00016 -0.00033 -2.41289 D14 2.79386 0.00000 -0.00014 -0.00012 -0.00026 2.79359 D15 -0.35246 0.00000 -0.00030 0.00003 -0.00027 -0.35273 D16 1.29416 -0.00000 0.00072 0.00007 0.00079 1.29495 D17 -1.83087 -0.00000 0.00080 0.00008 0.00088 -1.82999 D18 -0.79856 0.00000 0.00078 0.00003 0.00081 -0.79775 D19 2.35959 0.00001 0.00086 0.00004 0.00090 2.36049 D20 -2.90531 -0.00000 0.00072 0.00001 0.00073 -2.90458 D21 0.25285 -0.00000 0.00081 0.00001 0.00082 0.25367 D22 -3.12857 0.00000 0.00078 0.00002 0.00080 -3.12777 D23 -0.98148 0.00000 0.00072 0.00003 0.00075 -0.98073 D24 1.11600 0.00000 0.00080 0.00001 0.00081 1.11682 D25 -3.12313 0.00000 0.00007 0.00004 0.00010 -3.12303 D26 0.02851 0.00000 0.00007 0.00001 0.00008 0.02859 D27 0.00228 0.00000 -0.00001 0.00003 0.00001 0.00230 D28 -3.12926 0.00000 -0.00001 0.00000 -0.00000 -3.12927 D29 3.11854 -0.00000 -0.00012 0.00003 -0.00009 3.11845 D30 -0.02565 -0.00000 -0.00011 0.00000 -0.00011 -0.02575 D31 -0.00704 -0.00000 -0.00004 0.00004 -0.00000 -0.00704 D32 3.13196 -0.00000 -0.00003 0.00001 -0.00002 3.13194 D33 0.00396 -0.00000 0.00002 -0.00003 -0.00001 0.00394 D34 -3.13701 -0.00000 0.00005 -0.00006 -0.00001 -3.13702 D35 3.13559 -0.00000 0.00001 -0.00001 0.00000 3.13559 D36 -0.00538 -0.00000 0.00004 -0.00004 0.00001 -0.00537 D37 -0.00555 -0.00000 0.00003 -0.00003 0.00000 -0.00555 D38 3.14117 -0.00000 0.00006 -0.00004 0.00001 3.14118 D39 3.13541 -0.00000 0.00000 -0.00000 0.00000 3.13541 D40 -0.00107 -0.00000 0.00003 -0.00002 0.00001 -0.00105 D41 0.00091 0.00000 -0.00009 0.00010 0.00001 0.00092 D42 -3.13219 0.00000 -0.00003 0.00002 -0.00001 -3.13220 D43 3.13781 0.00000 -0.00011 0.00011 -0.00000 3.13781 D44 0.00470 0.00000 -0.00005 0.00003 -0.00002 0.00469 D45 -0.00476 -0.00000 -0.00005 -0.00006 -0.00012 -0.00488 D46 -3.14139 -0.00000 -0.00003 -0.00007 -0.00010 -3.14150 D47 0.00550 -0.00000 0.00010 -0.00011 -0.00001 0.00549 D48 -3.13351 -0.00000 0.00008 -0.00007 0.00000 -3.13350 D49 3.13844 0.00000 0.00003 -0.00003 0.00001 3.13845 D50 -0.00057 0.00000 0.00001 0.00001 0.00002 -0.00054 D51 -1.06686 -0.00000 0.00006 -0.00006 -0.00000 -1.06687 D52 1.07044 0.00000 0.00006 -0.00003 0.00003 1.07046 D53 -3.13985 0.00000 0.00005 -0.00004 0.00002 -3.13984 D54 3.13027 0.00000 -0.00022 0.00015 -0.00007 3.13020 D55 -0.01772 -0.00000 -0.00025 0.00015 -0.00011 -0.01783 D56 -0.00671 -0.00000 -0.00007 0.00000 -0.00007 -0.00678 D57 3.12848 -0.00000 -0.00010 -0.00000 -0.00010 3.12838 D58 -3.13214 -0.00000 0.00022 -0.00016 0.00006 -3.13208 D59 0.01095 -0.00000 0.00020 -0.00027 -0.00007 0.01087 D60 0.00481 0.00000 0.00007 -0.00001 0.00005 0.00486 D61 -3.13529 -0.00000 0.00004 -0.00012 -0.00008 -3.13537 D62 0.00347 0.00000 0.00003 -0.00001 0.00003 0.00350 D63 3.13893 -0.00000 -0.00004 0.00004 0.00000 3.13893 D64 -3.13176 0.00000 0.00006 -0.00000 0.00006 -3.13170 D65 0.00369 0.00000 -0.00000 0.00004 0.00004 0.00373 D66 0.00181 -0.00000 0.00001 0.00002 0.00003 0.00184 D67 3.13946 0.00000 -0.00001 0.00006 0.00005 3.13951 D68 -3.13371 0.00000 0.00008 -0.00003 0.00005 -3.13366 D69 0.00394 0.00000 0.00005 0.00002 0.00007 0.00401 D70 -0.00365 0.00000 -0.00002 -0.00002 -0.00004 -0.00369 D71 3.13733 0.00000 0.00005 -0.00001 0.00004 3.13737 D72 -3.14130 -0.00000 0.00001 -0.00007 -0.00006 -3.14136 D73 -0.00033 0.00000 0.00007 -0.00005 0.00003 -0.00030 D74 0.00436 0.00001 0.00039 0.00010 0.00049 0.00485 D75 -3.13763 -0.00001 0.00042 -0.00018 0.00023 -3.13740 D76 -3.14107 0.00001 0.00037 0.00014 0.00050 -3.14057 D77 0.00012 -0.00001 0.00039 -0.00014 0.00025 0.00037 D78 0.00025 -0.00000 -0.00002 0.00002 -0.00000 0.00025 D79 3.14036 0.00000 -0.00000 0.00013 0.00013 3.14049 D80 -3.14072 -0.00000 -0.00009 0.00000 -0.00009 -3.14080 D81 -0.00061 0.00000 -0.00007 0.00012 0.00005 -0.00056 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002942 0.001800 NO RMS Displacement 0.000486 0.001200 YES Predicted change in Energy=-3.849765D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001543 0.001774 -0.000899 2 6 0 0.020131 -0.152064 1.531316 3 6 0 1.426815 -0.095413 2.090796 4 6 0 2.127390 1.105912 2.174995 5 6 0 3.428867 1.156947 2.668805 6 6 0 4.054852 -0.019105 3.086889 7 6 0 3.363200 -1.231281 3.009995 8 6 0 2.066487 -1.261378 2.520847 9 1 0 1.541584 -2.209620 2.475134 10 1 0 3.853018 -2.137636 3.344623 11 8 0 5.323134 -0.084552 3.584925 12 6 0 6.075797 1.124846 3.685851 13 1 0 6.220883 1.582359 2.704127 14 1 0 5.588694 1.838000 4.355386 15 1 0 7.040186 0.839867 4.099241 16 1 0 3.937507 2.109059 2.722240 17 1 0 1.652075 2.027226 1.859447 18 8 0 -0.817294 0.887641 2.057472 19 1 0 -0.811862 0.819820 3.020350 20 1 0 -0.412229 -1.126749 1.784630 21 6 0 -1.368481 -0.172854 -0.605349 22 6 0 -1.905262 -1.453811 -0.784071 23 6 0 -3.167500 -1.633650 -1.325254 24 6 0 -3.901117 -0.511272 -1.696830 25 6 0 -3.396576 0.775004 -1.539346 26 6 0 -2.132149 0.932505 -0.993694 27 1 0 -1.731192 1.930508 -0.868490 28 1 0 -3.986102 1.628648 -1.839948 29 7 0 -5.232696 -0.689131 -2.271196 30 8 0 -5.663915 -1.833881 -2.402341 31 8 0 -5.866428 0.313201 -2.598625 32 1 0 -3.580523 -2.621743 -1.465351 33 1 0 -1.324818 -2.323902 -0.501135 34 1 0 0.682608 -0.744446 -0.415815 35 1 0 0.401542 0.986410 -0.252498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540031 0.000000 3 C 2.532989 1.514921 0.000000 4 C 3.236180 2.537196 1.393225 0.000000 5 C 4.495364 3.824509 2.431196 1.392945 0.000000 6 C 5.095507 4.326252 2.811513 2.410876 1.396334 7 C 4.678317 3.811471 2.425842 2.772530 2.413371 8 C 3.495533 2.529293 1.397712 2.393195 2.779616 9 H 3.659608 2.727480 2.151920 3.380237 3.864339 10 H 5.532039 4.682051 3.410164 3.855700 3.389825 11 O 6.417548 5.687153 4.172990 3.690242 2.443122 12 C 7.193746 6.553138 5.064215 4.227643 2.835781 13 H 6.963879 6.544695 5.116071 4.154958 2.824461 14 H 7.318825 6.553215 5.117392 4.155802 2.823693 15 H 8.188775 7.540513 6.034777 5.282903 3.897218 16 H 5.229527 4.677266 3.400294 2.140633 1.080782 17 H 3.207429 2.742301 2.147059 1.083658 2.137623 18 O 2.385822 1.434959 2.450210 2.955100 4.298387 19 H 3.234003 1.963160 2.591023 3.071754 4.268608 20 H 2.152414 1.095954 2.130604 3.403942 4.555332 21 C 1.507588 2.548336 3.884440 4.646145 5.958440 22 C 2.523488 3.280655 4.605740 5.618766 6.869595 23 C 3.804124 4.529468 5.928178 6.913234 8.200732 24 C 4.286042 5.091772 6.550260 7.345012 8.693123 25 C 3.809450 4.686396 6.099233 6.664835 8.027520 26 C 2.530720 3.490598 4.820469 5.311717 6.662520 27 H 2.734063 3.628128 4.778571 4.983113 6.303734 28 H 4.682962 5.530485 6.908169 7.332653 8.690979 29 N 5.747073 6.506899 7.983017 8.784170 10.140724 30 O 6.421368 7.114109 8.572572 9.502569 10.832371 31 O 6.424816 7.205863 8.680382 9.344355 10.717287 32 H 4.675324 5.295662 6.640930 7.728376 8.972251 33 H 2.723644 3.264449 4.388138 5.553651 6.690467 34 H 1.092177 2.140353 2.694102 3.496214 4.546660 35 H 1.092159 2.150254 2.777148 2.980865 4.210438 6 7 8 9 10 6 C 0.000000 7 C 1.397737 0.000000 8 C 2.411896 1.386230 0.000000 9 H 3.389560 2.135768 1.084794 0.000000 10 H 2.143674 1.083225 2.153631 2.470611 0.000000 11 O 1.364134 2.342408 3.622558 4.477463 2.536561 12 C 2.398249 3.655996 4.808936 5.757047 3.962446 13 H 2.720824 4.022000 5.037801 6.027221 4.455938 14 H 2.722241 4.022859 5.037620 6.024756 4.454200 15 H 3.267247 4.358479 5.625320 6.493975 4.426399 16 H 2.162365 3.401545 3.860197 4.944947 4.292892 17 H 3.386358 3.856109 3.379956 4.282773 4.939228 18 O 5.061590 4.782641 3.626181 3.915581 5.711468 19 H 4.938940 4.651695 3.586891 3.874723 5.532884 20 H 4.783050 3.970681 2.589242 2.338117 4.652720 21 C 6.562683 6.048123 4.770429 4.701731 6.835694 22 C 7.250219 6.496241 5.170523 4.803583 7.118393 23 C 8.616040 7.848970 6.505821 6.078665 8.446859 24 C 9.296432 8.685788 7.346003 7.064889 9.390842 25 C 8.806613 8.391439 7.104722 7.029186 9.213752 26 C 7.472329 7.135150 5.898616 5.949961 8.004311 27 H 7.274911 7.140896 6.008170 6.247524 8.092189 28 H 9.573179 9.258152 8.000163 7.994220 10.125042 29 N 10.743210 10.103184 8.750384 8.410137 10.778951 30 O 11.308382 10.542548 9.182846 8.709200 11.121685 31 O 11.439725 10.909999 9.571804 9.326645 11.653173 32 H 9.262589 8.377194 7.044791 6.475588 8.867228 33 H 6.864901 5.958135 4.665007 4.133703 6.452484 34 H 4.916003 4.377071 3.287297 3.352933 5.112081 35 H 5.050668 4.932893 3.939040 4.353652 5.883165 11 12 13 14 15 11 O 0.000000 12 C 1.428052 0.000000 13 H 2.088145 1.092771 0.000000 14 H 2.088142 1.092765 1.786525 0.000000 15 H 2.016764 1.087267 1.780139 1.780087 0.000000 16 H 2.734249 2.543522 2.343405 2.338174 3.624030 17 H 4.573134 4.870252 4.667483 4.665028 5.954682 18 O 6.401806 7.086790 7.101882 6.871701 8.118564 19 H 6.226942 6.926455 7.081029 6.617109 7.925847 20 H 6.100953 7.125925 7.223775 7.170049 8.047576 21 C 7.895816 8.689977 8.463561 8.778082 9.688367 22 C 8.556442 9.504051 9.349871 9.664855 10.446469 23 C 9.929775 10.870098 10.710760 10.999680 11.821180 24 C 10.637943 11.453775 11.234171 11.498040 12.455204 25 C 10.150385 10.823628 10.542979 10.798745 11.862709 26 C 8.807917 9.450160 9.158021 9.436313 10.491821 27 H 8.582359 9.074150 8.724695 8.993230 10.139276 28 H 10.909912 11.490435 11.172883 11.406258 12.548911 29 N 12.086572 12.909645 12.692438 12.938333 13.912006 30 O 12.634190 13.551420 13.378907 13.629776 14.519424 31 O 12.790653 13.519251 13.260206 13.487146 14.550583 32 H 10.545982 11.567901 11.451052 11.740734 12.479859 33 H 8.118242 9.175720 9.081310 9.418274 10.057146 34 H 6.162456 7.028827 6.769088 7.314579 7.957045 35 H 6.332049 6.908468 6.554504 6.990304 7.939187 16 17 18 19 20 16 H 0.000000 17 H 2.444240 0.000000 18 O 4.953979 2.726839 0.000000 19 H 4.930265 2.979347 0.965279 0.000000 20 H 5.501798 3.770213 2.072749 2.340052 0.000000 21 C 6.665845 4.476531 2.918745 3.800121 2.745239 22 C 7.689357 5.635641 3.839328 4.564926 2.989037 23 C 8.992842 6.839053 4.829411 5.518408 4.185672 24 C 9.372211 7.066047 5.055859 5.793711 4.967063 25 C 8.586593 6.213592 4.427469 5.241525 4.855080 26 C 7.213402 4.864071 3.322721 4.227104 3.862349 27 H 6.712628 4.347125 3.237906 4.147515 4.257409 28 H 9.155760 6.755252 5.077433 5.861101 5.788121 29 N 10.810037 8.475900 6.381172 7.058411 6.314914 30 O 11.575639 9.305627 7.126455 7.745330 6.753589 31 O 11.298401 8.907311 6.892241 7.574839 7.143855 32 H 9.820243 7.749018 5.688716 6.295344 4.778647 33 H 7.598247 5.776379 4.137398 4.748366 2.736917 34 H 5.346424 3.714681 3.321230 4.060493 2.487325 35 H 4.755256 2.665979 2.613672 3.494516 3.045909 21 22 23 24 25 21 C 0.000000 22 C 1.400331 0.000000 23 C 2.426656 1.385088 0.000000 24 C 2.778507 2.388503 1.391400 0.000000 25 C 2.425686 2.786049 2.428976 1.390636 0.000000 26 C 1.398506 2.406226 2.786940 2.389171 1.386116 27 H 2.150566 3.389844 3.869733 3.370017 2.135121 28 H 3.409044 3.866047 3.402588 2.146384 1.080098 29 N 4.239545 3.723989 2.460072 1.461038 2.459803 30 O 4.943576 4.109833 2.726224 2.313979 3.562565 31 O 4.943776 4.701678 3.563133 2.314182 2.726813 32 H 3.410248 2.152837 1.080066 2.147196 3.402529 33 H 2.154014 1.083525 2.133330 3.369366 3.869532 34 H 2.137665 2.708483 4.054763 4.765071 4.495641 35 H 2.145083 3.399793 4.555610 4.779333 4.015765 26 27 28 29 30 26 C 0.000000 27 H 1.082798 0.000000 28 H 2.153578 2.473756 0.000000 29 N 3.724930 4.592452 2.666846 0.000000 30 O 4.702185 5.655938 3.888502 1.230286 0.000000 31 O 4.111469 4.765420 2.416944 1.230242 2.165525 32 H 3.866901 4.949672 4.286099 2.667218 2.416444 33 H 3.390956 4.289533 4.949495 4.590980 4.762611 34 H 3.327006 3.631354 5.427392 6.199703 6.738806 35 H 2.640430 2.412327 4.709977 6.215080 7.026069 31 32 33 34 35 31 O 0.000000 32 H 3.888904 0.000000 33 H 5.655086 2.471158 0.000000 34 H 6.983778 4.774940 2.555723 0.000000 35 H 6.726439 5.508777 3.741699 1.761118 0.000000 Stoichiometry C15H15NO4 Framework group C1[X(C15H15NO4)] Deg. of freedom 99 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 0.115125 -0.141901 -0.674871 2 6 0 -0.660417 0.106799 0.632179 3 6 0 -2.156305 0.171005 0.401571 4 6 0 -2.901845 -0.977662 0.145040 5 6 0 -4.273728 -0.918351 -0.088874 6 6 0 -4.923737 0.317352 -0.072254 7 6 0 -4.188637 1.477827 0.185804 8 6 0 -2.824959 1.398235 0.421777 9 1 0 -2.271079 2.307911 0.627889 10 1 0 -4.702194 2.431371 0.205564 11 8 0 -6.259431 0.490931 -0.288247 12 6 0 -7.058853 -0.661558 -0.556624 13 1 0 -6.727046 -1.168872 -1.465846 14 1 0 -7.037661 -1.360660 0.282984 15 1 0 -8.072227 -0.293109 -0.696157 16 1 0 -4.817849 -1.832404 -0.279997 17 1 0 -2.411631 -1.944046 0.134685 18 8 0 -0.293271 -0.947915 1.533228 19 1 0 -0.777691 -0.820755 2.358413 20 1 0 -0.334615 1.066894 1.048334 21 6 0 1.612090 -0.089098 -0.504199 22 6 0 2.271193 1.143122 -0.413957 23 6 0 3.644056 1.211616 -0.243595 24 6 0 4.367637 0.025651 -0.166718 25 6 0 3.746504 -1.215150 -0.258778 26 6 0 2.371385 -1.260983 -0.426893 27 1 0 1.879780 -2.222935 -0.500541 28 1 0 4.333035 -2.120199 -0.199794 29 7 0 5.816662 0.085881 0.010289 30 8 0 6.349603 1.191806 0.090945 31 8 0 6.442221 -0.971654 0.071868 32 1 0 4.152707 2.162041 -0.176436 33 1 0 1.702757 2.062911 -0.483913 34 1 0 -0.198372 0.617701 -1.394297 35 1 0 -0.184563 -1.113788 -1.072909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5344639 0.1001872 0.0969603 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 670 symmetry adapted cartesian basis functions of A symmetry. There are 630 symmetry adapted basis functions of A symmetry. 630 basis functions, 960 primitive gaussians, 670 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1407.4177012133 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 35. 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= 630 RedAO= T EigKep= 1.03D-06 NBF= 630 NBsUse= 629 1.00D-06 EigRej= 9.17D-07 NBFU= 629 Initial guess from the checkpoint file: "/scratch/webmo-1704971/238651/Gau-121546.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000186 0.000000 0.000004 Ang= -0.02 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= 22113675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1660 423. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1506 260. Error on total polarization charges = 0.01885 SCF Done: E(RB3LYP) = -936.472304097 A.U. after 8 cycles NFock= 8 Conv=0.44D-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 -0.000016764 -0.000002597 -0.000006275 2 6 0.000003111 0.000018140 0.000013472 3 6 -0.000008749 -0.000010911 -0.000000805 4 6 0.000005696 0.000006414 -0.000001630 5 6 -0.000000092 -0.000006158 0.000003444 6 6 0.000015326 0.000007996 0.000002682 7 6 -0.000018476 -0.000009165 -0.000008021 8 6 0.000011471 0.000003102 0.000002054 9 1 -0.000001022 -0.000001721 -0.000001633 10 1 0.000004873 0.000003175 -0.000000227 11 8 -0.000007958 0.000008179 -0.000005360 12 6 -0.000002677 -0.000008839 0.000000107 13 1 0.000000127 0.000002540 -0.000002032 14 1 0.000000872 0.000001462 0.000000103 15 1 0.000002701 0.000004172 -0.000000652 16 1 0.000001376 0.000002398 -0.000000032 17 1 -0.000002664 -0.000001972 0.000001852 18 8 0.000012328 -0.000014037 -0.000003673 19 1 -0.000002663 0.000001646 -0.000003652 20 1 -0.000001806 -0.000004556 0.000000685 21 6 0.000005219 -0.000008176 0.000003735 22 6 -0.000009531 0.000002522 -0.000003354 23 6 0.000035939 -0.000000340 0.000015596 24 6 -0.000032935 -0.000000750 -0.000016010 25 6 0.000029511 0.000002785 0.000016620 26 6 -0.000009401 0.000005809 -0.000005587 27 1 -0.000003300 -0.000000553 0.000002960 28 1 -0.000008574 -0.000000807 -0.000003259 29 7 -0.000008726 -0.000001273 0.000003175 30 8 0.000004141 0.000018589 -0.000000498 31 8 0.000006028 -0.000018036 0.000003471 32 1 -0.000007050 -0.000001243 -0.000003069 33 1 -0.000000691 -0.000002629 -0.000000786 34 1 0.000002823 0.000002715 -0.000005174 35 1 0.000001538 0.000002116 0.000001773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035939 RMS 0.000008900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019299 RMS 0.000004226 Search for a local minimum. Step number 13 out of a maximum of 186 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 3 4 5 6 7 8 9 10 11 12 13 DE= -1.77D-09 DEPred=-3.85D-08 R= 4.60D-02 Trust test= 4.60D-02 RLast= 2.77D-03 DXMaxT set to 2.45D-01 ITU= -1 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00113 0.00155 0.00277 0.00718 0.00964 Eigenvalues --- 0.01412 0.01508 0.01556 0.01801 0.02130 Eigenvalues --- 0.02140 0.02149 0.02166 0.02174 0.02185 Eigenvalues --- 0.02187 0.02190 0.02199 0.02215 0.02221 Eigenvalues --- 0.02227 0.02234 0.02245 0.02255 0.02268 Eigenvalues --- 0.03929 0.04957 0.05407 0.05486 0.07747 Eigenvalues --- 0.09313 0.09859 0.10138 0.10683 0.13025 Eigenvalues --- 0.14746 0.15834 0.15954 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16006 0.16041 0.16069 Eigenvalues --- 0.16083 0.16377 0.17403 0.19135 0.20460 Eigenvalues --- 0.21977 0.22031 0.22292 0.22982 0.23385 Eigenvalues --- 0.24059 0.24942 0.25001 0.25006 0.25121 Eigenvalues --- 0.25153 0.28295 0.28473 0.29972 0.30985 Eigenvalues --- 0.31646 0.33930 0.34333 0.34344 0.34488 Eigenvalues --- 0.34669 0.35081 0.35361 0.35502 0.35548 Eigenvalues --- 0.35668 0.35753 0.35939 0.36026 0.36092 Eigenvalues --- 0.37947 0.40829 0.41834 0.42530 0.42668 Eigenvalues --- 0.42905 0.43410 0.46246 0.46298 0.46561 Eigenvalues --- 0.46596 0.47327 0.47715 0.47933 0.51758 Eigenvalues --- 0.53398 0.54668 0.92448 0.92980 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-8.15496355D-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. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.13186 -0.13186 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027472 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91024 0.00001 0.00001 0.00001 0.00002 2.91025 R2 2.84893 -0.00001 0.00000 -0.00002 -0.00002 2.84890 R3 2.06391 0.00000 0.00000 0.00001 0.00001 2.06392 R4 2.06388 0.00000 -0.00000 0.00000 0.00000 2.06388 R5 2.86279 -0.00000 0.00000 -0.00002 -0.00002 2.86277 R6 2.71168 -0.00002 -0.00001 -0.00004 -0.00004 2.71164 R7 2.07105 0.00000 0.00000 0.00001 0.00001 2.07107 R8 2.63281 0.00001 -0.00001 0.00001 0.00001 2.63282 R9 2.64129 -0.00000 0.00000 -0.00000 -0.00000 2.64129 R10 2.63228 -0.00000 0.00000 -0.00000 0.00000 2.63228 R11 2.04782 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R12 2.63869 -0.00001 -0.00000 -0.00001 -0.00001 2.63867 R13 2.04238 0.00000 0.00000 0.00001 0.00001 2.04239 R14 2.64134 0.00001 -0.00000 0.00002 0.00002 2.64136 R15 2.57784 -0.00001 -0.00000 -0.00002 -0.00002 2.57782 R16 2.61960 -0.00001 -0.00000 -0.00001 -0.00002 2.61958 R17 2.04700 -0.00000 -0.00000 -0.00000 -0.00000 2.04700 R18 2.04996 0.00000 0.00000 0.00001 0.00001 2.04997 R19 2.69863 -0.00000 0.00001 -0.00001 0.00000 2.69863 R20 2.06504 0.00000 -0.00000 0.00000 0.00000 2.06504 R21 2.06503 0.00000 -0.00000 0.00000 0.00000 2.06503 R22 2.05464 0.00000 -0.00000 0.00000 0.00000 2.05464 R23 1.82411 -0.00000 -0.00000 -0.00001 -0.00001 1.82410 R24 2.64624 -0.00000 -0.00000 -0.00000 -0.00000 2.64624 R25 2.64279 0.00001 -0.00000 0.00001 0.00000 2.64280 R26 2.61744 -0.00001 -0.00000 -0.00003 -0.00003 2.61740 R27 2.04757 0.00000 0.00000 0.00000 0.00001 2.04757 R28 2.62936 0.00001 0.00000 0.00003 0.00003 2.62940 R29 2.04103 0.00000 0.00000 0.00001 0.00001 2.04104 R30 2.62792 0.00001 0.00001 0.00001 0.00002 2.62794 R31 2.76096 -0.00000 -0.00003 -0.00002 -0.00004 2.76092 R32 2.61938 -0.00001 -0.00000 -0.00002 -0.00002 2.61936 R33 2.04109 0.00001 -0.00000 0.00001 0.00001 2.04110 R34 2.04619 -0.00000 0.00000 -0.00000 -0.00000 2.04619 R35 2.32490 -0.00002 0.00001 -0.00002 -0.00001 2.32489 R36 2.32482 -0.00002 0.00001 -0.00002 -0.00001 2.32481 A1 1.98046 0.00000 -0.00000 -0.00001 -0.00001 1.98045 A2 1.87779 0.00000 -0.00001 0.00006 0.00005 1.87784 A3 1.89108 -0.00000 -0.00001 -0.00003 -0.00004 1.89104 A4 1.91264 -0.00000 0.00001 0.00001 0.00002 1.91266 A5 1.92292 0.00000 0.00001 -0.00000 0.00000 1.92292 A6 1.87557 -0.00000 -0.00000 -0.00002 -0.00002 1.87555 A7 1.95510 0.00001 -0.00001 0.00004 0.00004 1.95513 A8 1.86021 -0.00001 0.00000 -0.00008 -0.00008 1.86013 A9 1.89024 -0.00000 -0.00000 0.00001 0.00000 1.89024 A10 1.95992 0.00000 0.00000 0.00001 0.00001 1.95994 A11 1.89043 -0.00000 0.00000 0.00001 0.00002 1.89044 A12 1.90647 0.00000 0.00001 0.00001 0.00001 1.90648 A13 2.11938 -0.00001 -0.00000 -0.00002 -0.00002 2.11936 A14 2.10295 0.00001 -0.00000 0.00002 0.00002 2.10298 A15 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 A16 2.12098 0.00000 -0.00000 0.00001 0.00000 2.12098 A17 2.08855 -0.00000 0.00000 -0.00002 -0.00002 2.08853 A18 2.07362 0.00000 0.00000 0.00002 0.00002 2.07363 A19 2.08766 -0.00000 0.00000 -0.00000 0.00000 2.08766 A20 2.08234 0.00000 -0.00000 0.00000 -0.00000 2.08234 A21 2.11319 -0.00000 0.00000 -0.00000 0.00000 2.11319 A22 2.08532 -0.00000 -0.00000 -0.00001 -0.00001 2.08531 A23 2.17308 -0.00000 0.00001 -0.00001 -0.00000 2.17308 A24 2.02477 0.00000 -0.00000 0.00001 0.00001 2.02478 A25 2.09569 0.00000 -0.00000 0.00001 0.00001 2.09570 A26 2.07703 -0.00001 -0.00000 -0.00003 -0.00003 2.07699 A27 2.11043 0.00000 0.00000 0.00002 0.00003 2.11046 A28 2.11596 -0.00000 0.00000 -0.00001 -0.00000 2.11596 A29 2.08837 -0.00000 0.00000 -0.00001 -0.00000 2.08837 A30 2.07885 0.00000 -0.00000 0.00001 0.00001 2.07885 A31 2.06598 0.00000 -0.00001 0.00001 0.00000 2.06598 A32 1.94019 -0.00000 -0.00001 -0.00000 -0.00001 1.94018 A33 1.94020 0.00000 -0.00001 0.00000 -0.00000 1.94019 A34 1.84667 0.00001 -0.00001 0.00004 0.00002 1.84669 A35 1.91387 -0.00000 0.00001 -0.00001 0.00000 1.91387 A36 1.91086 -0.00000 0.00001 -0.00001 -0.00000 1.91086 A37 1.91078 -0.00000 0.00001 -0.00002 -0.00001 1.91078 A38 1.88764 0.00001 0.00000 0.00005 0.00005 1.88769 A39 2.10073 0.00000 0.00001 0.00000 0.00001 2.10074 A40 2.11299 -0.00000 -0.00000 -0.00001 -0.00001 2.11298 A41 2.06946 0.00000 -0.00001 0.00001 -0.00000 2.06946 A42 2.11527 -0.00000 0.00000 -0.00001 -0.00001 2.11526 A43 2.08966 0.00000 -0.00000 0.00002 0.00002 2.08968 A44 2.07825 -0.00000 -0.00000 -0.00001 -0.00001 2.07823 A45 2.07156 0.00001 0.00001 0.00003 0.00003 2.07159 A46 2.11525 0.00000 0.00000 0.00003 0.00003 2.11528 A47 2.09636 -0.00001 -0.00001 -0.00005 -0.00006 2.09629 A48 2.12302 -0.00001 -0.00002 -0.00004 -0.00005 2.12297 A49 2.07981 0.00001 0.00001 0.00002 0.00003 2.07984 A50 2.08035 0.00001 0.00001 0.00002 0.00003 2.08037 A51 2.07218 0.00001 0.00001 0.00002 0.00003 2.07221 A52 2.09611 -0.00001 -0.00001 -0.00005 -0.00006 2.09605 A53 2.11489 0.00000 -0.00000 0.00003 0.00003 2.11492 A54 2.11487 -0.00000 0.00000 -0.00000 -0.00000 2.11486 A55 2.08768 0.00000 -0.00000 0.00001 0.00001 2.08769 A56 2.08063 -0.00000 -0.00000 -0.00000 -0.00000 2.08063 A57 2.06533 0.00000 -0.00000 0.00000 0.00000 2.06533 A58 2.06568 0.00000 -0.00000 0.00001 0.00000 2.06569 A59 2.15217 -0.00001 0.00000 -0.00001 -0.00000 2.15217 D1 3.05147 0.00000 -0.00002 -0.00004 -0.00006 3.05141 D2 -1.08165 0.00000 -0.00002 -0.00005 -0.00008 -1.08173 D3 0.96771 -0.00000 -0.00002 -0.00008 -0.00010 0.96761 D4 0.93260 -0.00000 -0.00003 -0.00009 -0.00011 0.93248 D5 3.08266 -0.00000 -0.00003 -0.00010 -0.00013 3.08253 D6 -1.15117 -0.00000 -0.00002 -0.00013 -0.00015 -1.15132 D7 -1.09025 0.00000 -0.00002 -0.00007 -0.00009 -1.09035 D8 1.05981 0.00000 -0.00002 -0.00009 -0.00011 1.05970 D9 3.10917 -0.00000 -0.00002 -0.00012 -0.00013 3.10903 D10 -1.36581 -0.00000 -0.00004 0.00036 0.00032 -1.36549 D11 1.77105 -0.00000 -0.00004 0.00037 0.00033 1.77138 D12 0.73343 0.00000 -0.00004 0.00043 0.00039 0.73382 D13 -2.41289 0.00000 -0.00004 0.00044 0.00040 -2.41249 D14 2.79359 0.00000 -0.00003 0.00041 0.00038 2.79397 D15 -0.35273 0.00000 -0.00004 0.00042 0.00039 -0.35234 D16 1.29495 -0.00000 0.00010 0.00009 0.00019 1.29514 D17 -1.82999 -0.00000 0.00012 0.00006 0.00018 -1.82981 D18 -0.79775 0.00000 0.00011 0.00015 0.00026 -0.79750 D19 2.36049 0.00000 0.00012 0.00013 0.00025 2.36074 D20 -2.90458 0.00000 0.00010 0.00012 0.00022 -2.90436 D21 0.25367 0.00000 0.00011 0.00010 0.00021 0.25388 D22 -3.12777 -0.00000 0.00011 0.00002 0.00012 -3.12765 D23 -0.98073 0.00000 0.00010 0.00002 0.00012 -0.98061 D24 1.11682 0.00000 0.00011 0.00005 0.00016 1.11698 D25 -3.12303 -0.00000 0.00001 -0.00004 -0.00002 -3.12305 D26 0.02859 0.00000 0.00001 0.00002 0.00003 0.02862 D27 0.00230 -0.00000 0.00000 -0.00001 -0.00001 0.00229 D28 -3.12927 0.00000 -0.00000 0.00004 0.00004 -3.12923 D29 3.11845 0.00000 -0.00001 0.00001 -0.00000 3.11845 D30 -0.02575 -0.00000 -0.00001 0.00001 -0.00001 -0.02576 D31 -0.00704 -0.00000 -0.00000 -0.00001 -0.00001 -0.00705 D32 3.13194 -0.00000 -0.00000 -0.00001 -0.00001 3.13193 D33 0.00394 0.00000 -0.00000 0.00003 0.00003 0.00397 D34 -3.13702 0.00000 -0.00000 0.00001 0.00001 -3.13701 D35 3.13559 -0.00000 0.00000 -0.00002 -0.00002 3.13557 D36 -0.00537 -0.00000 0.00000 -0.00004 -0.00004 -0.00541 D37 -0.00555 -0.00000 0.00000 -0.00002 -0.00002 -0.00557 D38 3.14118 -0.00000 0.00000 -0.00001 -0.00001 3.14117 D39 3.13541 -0.00000 0.00000 -0.00001 -0.00001 3.13540 D40 -0.00105 0.00000 0.00000 0.00001 0.00001 -0.00104 D41 0.00092 0.00000 0.00000 -0.00000 0.00000 0.00092 D42 -3.13220 0.00000 -0.00000 0.00002 0.00002 -3.13218 D43 3.13781 -0.00000 -0.00000 -0.00001 -0.00001 3.13780 D44 0.00469 0.00000 -0.00000 0.00001 0.00001 0.00469 D45 -0.00488 -0.00000 -0.00002 -0.00001 -0.00003 -0.00490 D46 -3.14150 -0.00000 -0.00001 0.00000 -0.00001 -3.14151 D47 0.00549 0.00000 -0.00000 0.00002 0.00002 0.00551 D48 -3.13350 0.00000 0.00000 0.00002 0.00002 -3.13348 D49 3.13845 -0.00000 0.00000 -0.00001 -0.00000 3.13845 D50 -0.00054 -0.00000 0.00000 -0.00001 -0.00000 -0.00055 D51 -1.06687 0.00000 -0.00000 0.00004 0.00003 -1.06683 D52 1.07046 -0.00000 0.00000 0.00002 0.00003 1.07049 D53 -3.13984 0.00000 0.00000 0.00003 0.00003 -3.13981 D54 3.13020 0.00000 -0.00001 0.00005 0.00004 3.13023 D55 -0.01783 0.00000 -0.00001 0.00002 0.00001 -0.01782 D56 -0.00678 0.00000 -0.00001 0.00004 0.00003 -0.00675 D57 3.12838 0.00000 -0.00001 0.00001 0.00000 3.12838 D58 -3.13208 -0.00000 0.00001 -0.00005 -0.00005 -3.13213 D59 0.01087 -0.00000 -0.00001 -0.00005 -0.00006 0.01081 D60 0.00486 -0.00000 0.00001 -0.00004 -0.00004 0.00483 D61 -3.13537 -0.00000 -0.00001 -0.00004 -0.00005 -3.13542 D62 0.00350 0.00000 0.00000 0.00000 0.00001 0.00351 D63 3.13893 -0.00000 0.00000 -0.00001 -0.00001 3.13892 D64 -3.13170 0.00000 0.00001 0.00002 0.00003 -3.13167 D65 0.00373 0.00000 0.00000 0.00001 0.00001 0.00374 D66 0.00184 -0.00000 0.00000 -0.00004 -0.00003 0.00181 D67 3.13951 -0.00000 0.00001 -0.00003 -0.00002 3.13949 D68 -3.13366 -0.00000 0.00001 -0.00002 -0.00001 -3.13367 D69 0.00401 -0.00000 0.00001 -0.00001 -0.00000 0.00401 D70 -0.00369 0.00000 -0.00001 0.00003 0.00002 -0.00367 D71 3.13737 -0.00000 0.00001 -0.00001 -0.00000 3.13736 D72 -3.14136 0.00000 -0.00001 0.00002 0.00001 -3.14135 D73 -0.00030 -0.00000 0.00000 -0.00002 -0.00001 -0.00031 D74 0.00485 -0.00000 0.00006 -0.00003 0.00003 0.00489 D75 -3.13740 0.00000 0.00003 0.00008 0.00011 -3.13728 D76 -3.14057 -0.00000 0.00007 -0.00002 0.00004 -3.14053 D77 0.00037 0.00000 0.00003 0.00009 0.00012 0.00049 D78 0.00025 0.00000 -0.00000 0.00001 0.00001 0.00026 D79 3.14049 0.00000 0.00002 0.00001 0.00003 3.14052 D80 -3.14080 0.00000 -0.00001 0.00005 0.00004 -3.14076 D81 -0.00056 0.00000 0.00001 0.00005 0.00005 -0.00051 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001091 0.001800 YES RMS Displacement 0.000275 0.001200 YES Predicted change in Energy=-6.367650D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 -DE/DX = 0.0 ! ! R2 R(1,21) 1.5076 -DE/DX = 0.0 ! ! R3 R(1,34) 1.0922 -DE/DX = 0.0 ! ! R4 R(1,35) 1.0922 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5149 -DE/DX = 0.0 ! ! R6 R(2,18) 1.435 -DE/DX = 0.0 ! ! R7 R(2,20) 1.096 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3932 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3977 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3929 -DE/DX = 0.0 ! ! R11 R(4,17) 1.0837 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3963 -DE/DX = 0.0 ! ! R13 R(5,16) 1.0808 -DE/DX = 0.0 ! ! R14 R(6,7) 1.3977 -DE/DX = 0.0 ! ! R15 R(6,11) 1.3641 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3862 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R18 R(8,9) 1.0848 -DE/DX = 0.0 ! ! R19 R(11,12) 1.4281 -DE/DX = 0.0 ! ! R20 R(12,13) 1.0928 -DE/DX = 0.0 ! ! R21 R(12,14) 1.0928 -DE/DX = 0.0 ! ! R22 R(12,15) 1.0873 -DE/DX = 0.0 ! ! R23 R(18,19) 0.9653 -DE/DX = 0.0 ! ! R24 R(21,22) 1.4003 -DE/DX = 0.0 ! ! R25 R(21,26) 1.3985 -DE/DX = 0.0 ! ! R26 R(22,23) 1.3851 -DE/DX = 0.0 ! ! R27 R(22,33) 1.0835 -DE/DX = 0.0 ! ! R28 R(23,24) 1.3914 -DE/DX = 0.0 ! ! R29 R(23,32) 1.0801 -DE/DX = 0.0 ! ! R30 R(24,25) 1.3906 -DE/DX = 0.0 ! ! R31 R(24,29) 1.461 -DE/DX = 0.0 ! ! R32 R(25,26) 1.3861 -DE/DX = 0.0 ! ! R33 R(25,28) 1.0801 -DE/DX = 0.0 ! ! R34 R(26,27) 1.0828 -DE/DX = 0.0 ! ! R35 R(29,30) 1.2303 -DE/DX = 0.0 ! ! R36 R(29,31) 1.2302 -DE/DX = 0.0 ! ! A1 A(2,1,21) 113.472 -DE/DX = 0.0 ! ! A2 A(2,1,34) 107.5893 -DE/DX = 0.0 ! ! A3 A(2,1,35) 108.351 -DE/DX = 0.0 ! ! A4 A(21,1,34) 109.5864 -DE/DX = 0.0 ! ! A5 A(21,1,35) 110.1752 -DE/DX = 0.0 ! ! A6 A(34,1,35) 107.4621 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.0188 -DE/DX = 0.0 ! ! A8 A(1,2,18) 106.582 -DE/DX = 0.0 ! ! A9 A(1,2,20) 108.3029 -DE/DX = 0.0 ! ! A10 A(3,2,18) 112.2954 -DE/DX = 0.0 ! ! A11 A(3,2,20) 108.3135 -DE/DX = 0.0 ! ! A12 A(18,2,20) 109.2325 -DE/DX = 0.0 ! ! A13 A(2,3,4) 121.4316 -DE/DX = 0.0 ! ! A14 A(2,3,8) 120.4904 -DE/DX = 0.0 ! ! A15 A(4,3,8) 118.0713 -DE/DX = 0.0 ! ! A16 A(3,4,5) 121.523 -DE/DX = 0.0 ! ! A17 A(3,4,17) 119.6652 -DE/DX = 0.0 ! ! A18 A(5,4,17) 118.8094 -DE/DX = 0.0 ! ! A19 A(4,5,6) 119.6141 -DE/DX = 0.0 ! ! A20 A(4,5,16) 119.3092 -DE/DX = 0.0 ! ! A21 A(6,5,16) 121.0767 -DE/DX = 0.0 ! ! A22 A(5,6,7) 119.4799 -DE/DX = 0.0 ! ! A23 A(5,6,11) 124.5085 -DE/DX = 0.0 ! ! A24 A(7,6,11) 116.0111 -DE/DX = 0.0 ! ! A25 A(6,7,8) 120.0743 -DE/DX = 0.0 ! ! A26 A(6,7,10) 119.0049 -DE/DX = 0.0 ! ! A27 A(8,7,10) 120.9189 -DE/DX = 0.0 ! ! A28 A(3,8,7) 121.2358 -DE/DX = 0.0 ! ! A29 A(3,8,9) 119.6549 -DE/DX = 0.0 ! ! A30 A(7,8,9) 119.1091 -DE/DX = 0.0 ! ! A31 A(6,11,12) 118.3719 -DE/DX = 0.0 ! ! A32 A(11,12,13) 111.1648 -DE/DX = 0.0 ! ! A33 A(11,12,14) 111.165 -DE/DX = 0.0 ! ! A34 A(11,12,15) 105.8063 -DE/DX = 0.0 ! ! A35 A(13,12,14) 109.6569 -DE/DX = 0.0 ! ! A36 A(13,12,15) 109.4842 -DE/DX = 0.0 ! ! A37 A(14,12,15) 109.4799 -DE/DX = 0.0 ! ! A38 A(2,18,19) 108.1537 -DE/DX = 0.0 ! ! A39 A(1,21,22) 120.363 -DE/DX = 0.0 ! ! A40 A(1,21,26) 121.0654 -DE/DX = 0.0 ! ! A41 A(22,21,26) 118.5711 -DE/DX = 0.0 ! ! A42 A(21,22,23) 121.1958 -DE/DX = 0.0 ! ! A43 A(21,22,33) 119.7285 -DE/DX = 0.0 ! ! A44 A(23,22,33) 119.0747 -DE/DX = 0.0 ! ! A45 A(22,23,24) 118.6915 -DE/DX = 0.0 ! ! A46 A(22,23,32) 121.195 -DE/DX = 0.0 ! ! A47 A(24,23,32) 120.1126 -DE/DX = 0.0 ! ! A48 A(23,24,25) 121.6401 -DE/DX = 0.0 ! ! A49 A(23,24,29) 119.1645 -DE/DX = 0.0 ! ! A50 A(25,24,29) 119.195 -DE/DX = 0.0 ! ! A51 A(24,25,26) 118.7273 -DE/DX = 0.0 ! ! A52 A(24,25,28) 120.0983 -DE/DX = 0.0 ! ! A53 A(26,25,28) 121.1744 -DE/DX = 0.0 ! ! A54 A(21,26,25) 121.1729 -DE/DX = 0.0 ! ! A55 A(21,26,27) 119.6154 -DE/DX = 0.0 ! ! A56 A(25,26,27) 119.2116 -DE/DX = 0.0 ! ! A57 A(24,29,30) 118.3348 -DE/DX = 0.0 ! ! A58 A(24,29,31) 118.3549 -DE/DX = 0.0 ! ! A59 A(30,29,31) 123.3103 -DE/DX = 0.0 ! ! D1 D(21,1,2,3) 174.8366 -DE/DX = 0.0 ! ! D2 D(21,1,2,18) -61.974 -DE/DX = 0.0 ! ! D3 D(21,1,2,20) 55.4457 -DE/DX = 0.0 ! ! D4 D(34,1,2,3) 53.4338 -DE/DX = 0.0 ! ! D5 D(34,1,2,18) 176.6232 -DE/DX = 0.0 ! ! D6 D(34,1,2,20) -65.9571 -DE/DX = 0.0 ! ! D7 D(35,1,2,3) -62.4669 -DE/DX = 0.0 ! ! D8 D(35,1,2,18) 60.7225 -DE/DX = 0.0 ! ! D9 D(35,1,2,20) 178.1422 -DE/DX = 0.0 ! ! D10 D(2,1,21,22) -78.2552 -DE/DX = 0.0 ! ! D11 D(2,1,21,26) 101.4738 -DE/DX = 0.0 ! ! D12 D(34,1,21,22) 42.0227 -DE/DX = 0.0 ! ! D13 D(34,1,21,26) -138.2484 -DE/DX = 0.0 ! ! D14 D(35,1,21,22) 160.0612 -DE/DX = 0.0 ! ! D15 D(35,1,21,26) -20.2099 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 74.1952 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -104.8506 -DE/DX = 0.0 ! ! D18 D(18,2,3,4) -45.708 -DE/DX = 0.0 ! ! D19 D(18,2,3,8) 135.2462 -DE/DX = 0.0 ! ! D20 D(20,2,3,4) -166.4201 -DE/DX = 0.0 ! ! D21 D(20,2,3,8) 14.5342 -DE/DX = 0.0 ! ! D22 D(1,2,18,19) -179.2083 -DE/DX = 0.0 ! ! D23 D(3,2,18,19) -56.1916 -DE/DX = 0.0 ! ! D24 D(20,2,18,19) 63.989 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -178.9364 -DE/DX = 0.0 ! ! D26 D(2,3,4,17) 1.6381 -DE/DX = 0.0 ! ! D27 D(8,3,4,5) 0.1317 -DE/DX = 0.0 ! ! D28 D(8,3,4,17) -179.2938 -DE/DX = 0.0 ! ! D29 D(2,3,8,7) 178.674 -DE/DX = 0.0 ! ! D30 D(2,3,8,9) -1.4756 -DE/DX = 0.0 ! ! D31 D(4,3,8,7) -0.4032 -DE/DX = 0.0 ! ! D32 D(4,3,8,9) 179.4472 -DE/DX = 0.0 ! ! D33 D(3,4,5,6) 0.2259 -DE/DX = 0.0 ! ! D34 D(3,4,5,16) -179.738 -DE/DX = 0.0 ! ! D35 D(17,4,5,6) 179.6562 -DE/DX = 0.0 ! ! D36 D(17,4,5,16) -0.3078 -DE/DX = 0.0 ! ! D37 D(4,5,6,7) -0.3178 -DE/DX = 0.0 ! ! D38 D(4,5,6,11) 179.9764 -DE/DX = 0.0 ! ! D39 D(16,5,6,7) 179.6455 -DE/DX = 0.0 ! ! D40 D(16,5,6,11) -0.0604 -DE/DX = 0.0 ! ! D41 D(5,6,7,8) 0.0529 -DE/DX = 0.0 ! ! D42 D(5,6,7,10) -179.4619 -DE/DX = 0.0 ! ! D43 D(11,6,7,8) 179.7832 -DE/DX = 0.0 ! ! D44 D(11,6,7,10) 0.2684 -DE/DX = 0.0 ! ! D45 D(5,6,11,12) -0.2794 -DE/DX = 0.0 ! ! D46 D(7,6,11,12) -179.9944 -DE/DX = 0.0 ! ! D47 D(6,7,8,3) 0.3147 -DE/DX = 0.0 ! ! D48 D(6,7,8,9) -179.5365 -DE/DX = 0.0 ! ! D49 D(10,7,8,3) 179.8199 -DE/DX = 0.0 ! ! D50 D(10,7,8,9) -0.0312 -DE/DX = 0.0 ! ! D51 D(6,11,12,13) -61.127 -DE/DX = 0.0 ! ! D52 D(6,11,12,14) 61.3331 -DE/DX = 0.0 ! ! D53 D(6,11,12,15) -179.8994 -DE/DX = 0.0 ! ! D54 D(1,21,22,23) 179.3471 -DE/DX = 0.0 ! ! D55 D(1,21,22,33) -1.0214 -DE/DX = 0.0 ! ! D56 D(26,21,22,23) -0.3885 -DE/DX = 0.0 ! ! D57 D(26,21,22,33) 179.243 -DE/DX = 0.0 ! ! D58 D(1,21,26,25) -179.455 -DE/DX = 0.0 ! ! D59 D(1,21,26,27) 0.6229 -DE/DX = 0.0 ! ! D60 D(22,21,26,25) 0.2787 -DE/DX = 0.0 ! ! D61 D(22,21,26,27) -179.6434 -DE/DX = 0.0 ! ! D62 D(21,22,23,24) 0.2005 -DE/DX = 0.0 ! ! D63 D(21,22,23,32) 179.8474 -DE/DX = 0.0 ! ! D64 D(33,22,23,24) -179.4334 -DE/DX = 0.0 ! ! D65 D(33,22,23,32) 0.2135 -DE/DX = 0.0 ! ! D66 D(22,23,24,25) 0.1055 -DE/DX = 0.0 ! ! D67 D(22,23,24,29) 179.8806 -DE/DX = 0.0 ! ! D68 D(32,23,24,25) -179.5454 -DE/DX = 0.0 ! ! D69 D(32,23,24,29) 0.2297 -DE/DX = 0.0 ! ! D70 D(23,24,25,26) -0.2116 -DE/DX = 0.0 ! ! D71 D(23,24,25,28) 179.7578 -DE/DX = 0.0 ! ! D72 D(29,24,25,26) -179.9866 -DE/DX = 0.0 ! ! D73 D(29,24,25,28) -0.0172 -DE/DX = 0.0 ! ! D74 D(23,24,29,30) 0.278 -DE/DX = 0.0 ! ! D75 D(23,24,29,31) -179.7596 -DE/DX = 0.0 ! ! D76 D(25,24,29,30) -179.9413 -DE/DX = 0.0 ! ! D77 D(25,24,29,31) 0.0211 -DE/DX = 0.0 ! ! D78 D(24,25,26,21) 0.0143 -DE/DX = 0.0 ! ! D79 D(24,25,26,27) 179.9367 -DE/DX = 0.0 ! ! D80 D(28,25,26,21) -179.9548 -DE/DX = 0.0 ! ! D81 D(28,25,26,27) -0.0323 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001543 0.001774 -0.000899 2 6 0 0.020131 -0.152064 1.531316 3 6 0 1.426815 -0.095413 2.090796 4 6 0 2.127390 1.105912 2.174995 5 6 0 3.428867 1.156947 2.668805 6 6 0 4.054852 -0.019105 3.086889 7 6 0 3.363200 -1.231281 3.009995 8 6 0 2.066487 -1.261378 2.520847 9 1 0 1.541584 -2.209620 2.475134 10 1 0 3.853018 -2.137636 3.344623 11 8 0 5.323134 -0.084552 3.584925 12 6 0 6.075797 1.124846 3.685851 13 1 0 6.220883 1.582359 2.704127 14 1 0 5.588694 1.838000 4.355386 15 1 0 7.040186 0.839867 4.099241 16 1 0 3.937507 2.109059 2.722240 17 1 0 1.652075 2.027226 1.859447 18 8 0 -0.817294 0.887641 2.057472 19 1 0 -0.811862 0.819820 3.020350 20 1 0 -0.412229 -1.126749 1.784630 21 6 0 -1.368481 -0.172854 -0.605349 22 6 0 -1.905262 -1.453811 -0.784071 23 6 0 -3.167500 -1.633650 -1.325254 24 6 0 -3.901117 -0.511272 -1.696830 25 6 0 -3.396576 0.775004 -1.539346 26 6 0 -2.132149 0.932505 -0.993694 27 1 0 -1.731192 1.930508 -0.868490 28 1 0 -3.986102 1.628648 -1.839948 29 7 0 -5.232696 -0.689131 -2.271196 30 8 0 -5.663915 -1.833881 -2.402341 31 8 0 -5.866428 0.313201 -2.598625 32 1 0 -3.580523 -2.621743 -1.465351 33 1 0 -1.324818 -2.323902 -0.501135 34 1 0 0.682608 -0.744446 -0.415815 35 1 0 0.401542 0.986410 -0.252498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540031 0.000000 3 C 2.532989 1.514921 0.000000 4 C 3.236180 2.537196 1.393225 0.000000 5 C 4.495364 3.824509 2.431196 1.392945 0.000000 6 C 5.095507 4.326252 2.811513 2.410876 1.396334 7 C 4.678317 3.811471 2.425842 2.772530 2.413371 8 C 3.495533 2.529293 1.397712 2.393195 2.779616 9 H 3.659608 2.727480 2.151920 3.380237 3.864339 10 H 5.532039 4.682051 3.410164 3.855700 3.389825 11 O 6.417548 5.687153 4.172990 3.690242 2.443122 12 C 7.193746 6.553138 5.064215 4.227643 2.835781 13 H 6.963879 6.544695 5.116071 4.154958 2.824461 14 H 7.318825 6.553215 5.117392 4.155802 2.823693 15 H 8.188775 7.540513 6.034777 5.282903 3.897218 16 H 5.229527 4.677266 3.400294 2.140633 1.080782 17 H 3.207429 2.742301 2.147059 1.083658 2.137623 18 O 2.385822 1.434959 2.450210 2.955100 4.298387 19 H 3.234003 1.963160 2.591023 3.071754 4.268608 20 H 2.152414 1.095954 2.130604 3.403942 4.555332 21 C 1.507588 2.548336 3.884440 4.646145 5.958440 22 C 2.523488 3.280655 4.605740 5.618766 6.869595 23 C 3.804124 4.529468 5.928178 6.913234 8.200732 24 C 4.286042 5.091772 6.550260 7.345012 8.693123 25 C 3.809450 4.686396 6.099233 6.664835 8.027520 26 C 2.530720 3.490598 4.820469 5.311717 6.662520 27 H 2.734063 3.628128 4.778571 4.983113 6.303734 28 H 4.682962 5.530485 6.908169 7.332653 8.690979 29 N 5.747073 6.506899 7.983017 8.784170 10.140724 30 O 6.421368 7.114109 8.572572 9.502569 10.832371 31 O 6.424816 7.205863 8.680382 9.344355 10.717287 32 H 4.675324 5.295662 6.640930 7.728376 8.972251 33 H 2.723644 3.264449 4.388138 5.553651 6.690467 34 H 1.092177 2.140353 2.694102 3.496214 4.546660 35 H 1.092159 2.150254 2.777148 2.980865 4.210438 6 7 8 9 10 6 C 0.000000 7 C 1.397737 0.000000 8 C 2.411896 1.386230 0.000000 9 H 3.389560 2.135768 1.084794 0.000000 10 H 2.143674 1.083225 2.153631 2.470611 0.000000 11 O 1.364134 2.342408 3.622558 4.477463 2.536561 12 C 2.398249 3.655996 4.808936 5.757047 3.962446 13 H 2.720824 4.022000 5.037801 6.027221 4.455938 14 H 2.722241 4.022859 5.037620 6.024756 4.454200 15 H 3.267247 4.358479 5.625320 6.493975 4.426399 16 H 2.162365 3.401545 3.860197 4.944947 4.292892 17 H 3.386358 3.856109 3.379956 4.282773 4.939228 18 O 5.061590 4.782641 3.626181 3.915581 5.711468 19 H 4.938940 4.651695 3.586891 3.874723 5.532884 20 H 4.783050 3.970681 2.589242 2.338117 4.652720 21 C 6.562683 6.048123 4.770429 4.701731 6.835694 22 C 7.250219 6.496241 5.170523 4.803583 7.118393 23 C 8.616040 7.848970 6.505821 6.078665 8.446859 24 C 9.296432 8.685788 7.346003 7.064889 9.390842 25 C 8.806613 8.391439 7.104722 7.029186 9.213752 26 C 7.472329 7.135150 5.898616 5.949961 8.004311 27 H 7.274911 7.140896 6.008170 6.247524 8.092189 28 H 9.573179 9.258152 8.000163 7.994220 10.125042 29 N 10.743210 10.103184 8.750384 8.410137 10.778951 30 O 11.308382 10.542548 9.182846 8.709200 11.121685 31 O 11.439725 10.909999 9.571804 9.326645 11.653173 32 H 9.262589 8.377194 7.044791 6.475588 8.867228 33 H 6.864901 5.958135 4.665007 4.133703 6.452484 34 H 4.916003 4.377071 3.287297 3.352933 5.112081 35 H 5.050668 4.932893 3.939040 4.353652 5.883165 11 12 13 14 15 11 O 0.000000 12 C 1.428052 0.000000 13 H 2.088145 1.092771 0.000000 14 H 2.088142 1.092765 1.786525 0.000000 15 H 2.016764 1.087267 1.780139 1.780087 0.000000 16 H 2.734249 2.543522 2.343405 2.338174 3.624030 17 H 4.573134 4.870252 4.667483 4.665028 5.954682 18 O 6.401806 7.086790 7.101882 6.871701 8.118564 19 H 6.226942 6.926455 7.081029 6.617109 7.925847 20 H 6.100953 7.125925 7.223775 7.170049 8.047576 21 C 7.895816 8.689977 8.463561 8.778082 9.688367 22 C 8.556442 9.504051 9.349871 9.664855 10.446469 23 C 9.929775 10.870098 10.710760 10.999680 11.821180 24 C 10.637943 11.453775 11.234171 11.498040 12.455204 25 C 10.150385 10.823628 10.542979 10.798745 11.862709 26 C 8.807917 9.450160 9.158021 9.436313 10.491821 27 H 8.582359 9.074150 8.724695 8.993230 10.139276 28 H 10.909912 11.490435 11.172883 11.406258 12.548911 29 N 12.086572 12.909645 12.692438 12.938333 13.912006 30 O 12.634190 13.551420 13.378907 13.629776 14.519424 31 O 12.790653 13.519251 13.260206 13.487146 14.550583 32 H 10.545982 11.567901 11.451052 11.740734 12.479859 33 H 8.118242 9.175720 9.081310 9.418274 10.057146 34 H 6.162456 7.028827 6.769088 7.314579 7.957045 35 H 6.332049 6.908468 6.554504 6.990304 7.939187 16 17 18 19 20 16 H 0.000000 17 H 2.444240 0.000000 18 O 4.953979 2.726839 0.000000 19 H 4.930265 2.979347 0.965279 0.000000 20 H 5.501798 3.770213 2.072749 2.340052 0.000000 21 C 6.665845 4.476531 2.918745 3.800121 2.745239 22 C 7.689357 5.635641 3.839328 4.564926 2.989037 23 C 8.992842 6.839053 4.829411 5.518408 4.185672 24 C 9.372211 7.066047 5.055859 5.793711 4.967063 25 C 8.586593 6.213592 4.427469 5.241525 4.855080 26 C 7.213402 4.864071 3.322721 4.227104 3.862349 27 H 6.712628 4.347125 3.237906 4.147515 4.257409 28 H 9.155760 6.755252 5.077433 5.861101 5.788121 29 N 10.810037 8.475900 6.381172 7.058411 6.314914 30 O 11.575639 9.305627 7.126455 7.745330 6.753589 31 O 11.298401 8.907311 6.892241 7.574839 7.143855 32 H 9.820243 7.749018 5.688716 6.295344 4.778647 33 H 7.598247 5.776379 4.137398 4.748366 2.736917 34 H 5.346424 3.714681 3.321230 4.060493 2.487325 35 H 4.755256 2.665979 2.613672 3.494516 3.045909 21 22 23 24 25 21 C 0.000000 22 C 1.400331 0.000000 23 C 2.426656 1.385088 0.000000 24 C 2.778507 2.388503 1.391400 0.000000 25 C 2.425686 2.786049 2.428976 1.390636 0.000000 26 C 1.398506 2.406226 2.786940 2.389171 1.386116 27 H 2.150566 3.389844 3.869733 3.370017 2.135121 28 H 3.409044 3.866047 3.402588 2.146384 1.080098 29 N 4.239545 3.723989 2.460072 1.461038 2.459803 30 O 4.943576 4.109833 2.726224 2.313979 3.562565 31 O 4.943776 4.701678 3.563133 2.314182 2.726813 32 H 3.410248 2.152837 1.080066 2.147196 3.402529 33 H 2.154014 1.083525 2.133330 3.369366 3.869532 34 H 2.137665 2.708483 4.054763 4.765071 4.495641 35 H 2.145083 3.399793 4.555610 4.779333 4.015765 26 27 28 29 30 26 C 0.000000 27 H 1.082798 0.000000 28 H 2.153578 2.473756 0.000000 29 N 3.724930 4.592452 2.666846 0.000000 30 O 4.702185 5.655938 3.888502 1.230286 0.000000 31 O 4.111469 4.765420 2.416944 1.230242 2.165525 32 H 3.866901 4.949672 4.286099 2.667218 2.416444 33 H 3.390956 4.289533 4.949495 4.590980 4.762611 34 H 3.327006 3.631354 5.427392 6.199703 6.738806 35 H 2.640430 2.412327 4.709977 6.215080 7.026069 31 32 33 34 35 31 O 0.000000 32 H 3.888904 0.000000 33 H 5.655086 2.471158 0.000000 34 H 6.983778 4.774940 2.555723 0.000000 35 H 6.726439 5.508777 3.741699 1.761118 0.000000 Stoichiometry C15H15NO4 Framework group C1[X(C15H15NO4)] Deg. of freedom 99 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 0.115125 -0.141901 -0.674871 2 6 0 -0.660417 0.106799 0.632179 3 6 0 -2.156305 0.171005 0.401571 4 6 0 -2.901845 -0.977662 0.145040 5 6 0 -4.273728 -0.918351 -0.088874 6 6 0 -4.923737 0.317352 -0.072254 7 6 0 -4.188637 1.477827 0.185804 8 6 0 -2.824959 1.398235 0.421777 9 1 0 -2.271079 2.307911 0.627889 10 1 0 -4.702194 2.431371 0.205564 11 8 0 -6.259431 0.490931 -0.288247 12 6 0 -7.058853 -0.661558 -0.556624 13 1 0 -6.727046 -1.168872 -1.465846 14 1 0 -7.037661 -1.360660 0.282984 15 1 0 -8.072227 -0.293109 -0.696157 16 1 0 -4.817849 -1.832404 -0.279997 17 1 0 -2.411631 -1.944046 0.134685 18 8 0 -0.293271 -0.947915 1.533228 19 1 0 -0.777691 -0.820755 2.358413 20 1 0 -0.334615 1.066894 1.048334 21 6 0 1.612090 -0.089098 -0.504199 22 6 0 2.271193 1.143122 -0.413957 23 6 0 3.644056 1.211616 -0.243595 24 6 0 4.367637 0.025651 -0.166718 25 6 0 3.746504 -1.215150 -0.258778 26 6 0 2.371385 -1.260983 -0.426893 27 1 0 1.879780 -2.222935 -0.500541 28 1 0 4.333035 -2.120199 -0.199794 29 7 0 5.816662 0.085881 0.010289 30 8 0 6.349603 1.191806 0.090945 31 8 0 6.442221 -0.971654 0.071868 32 1 0 4.152707 2.162041 -0.176436 33 1 0 1.702757 2.062911 -0.483913 34 1 0 -0.198372 0.617701 -1.394297 35 1 0 -0.184563 -1.113788 -1.072909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5344639 0.1001872 0.0969603 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17221 -19.17218 -19.16261 -19.13425 -14.56639 Alpha occ. eigenvalues -- -10.24155 -10.24133 -10.23823 -10.22246 -10.20859 Alpha occ. eigenvalues -- -10.20389 -10.20363 -10.19409 -10.19347 -10.18446 Alpha occ. eigenvalues -- -10.18199 -10.18149 -10.18040 -10.17873 -10.17663 Alpha occ. eigenvalues -- -1.24562 -1.07460 -1.07068 -1.03483 -0.90001 Alpha occ. eigenvalues -- -0.86745 -0.83240 -0.78883 -0.77707 -0.76213 Alpha occ. eigenvalues -- -0.75499 -0.71513 -0.68727 -0.64089 -0.63625 Alpha occ. eigenvalues -- -0.62034 -0.59733 -0.58717 -0.57612 -0.55105 Alpha occ. eigenvalues -- -0.54618 -0.53810 -0.52898 -0.51027 -0.48992 Alpha occ. eigenvalues -- -0.48770 -0.47455 -0.46929 -0.46342 -0.45482 Alpha occ. eigenvalues -- -0.44951 -0.43443 -0.43276 -0.42129 -0.40537 Alpha occ. eigenvalues -- -0.40371 -0.38964 -0.38525 -0.37774 -0.36858 Alpha occ. eigenvalues -- -0.36526 -0.34736 -0.33592 -0.33514 -0.33440 Alpha occ. eigenvalues -- -0.33037 -0.31372 -0.29560 -0.28179 -0.27865 Alpha occ. eigenvalues -- -0.26683 -0.23130 Alpha virt. eigenvalues -- -0.11046 -0.03588 -0.02453 -0.01869 -0.00706 Alpha virt. eigenvalues -- -0.00115 0.00757 0.01432 0.01832 0.02247 Alpha virt. eigenvalues -- 0.02576 0.03112 0.03859 0.03975 0.04545 Alpha virt. eigenvalues -- 0.04754 0.05664 0.05907 0.06296 0.06354 Alpha virt. eigenvalues -- 0.07319 0.08218 0.08418 0.08852 0.08935 Alpha virt. eigenvalues -- 0.09592 0.10308 0.10704 0.10943 0.11320 Alpha virt. eigenvalues -- 0.11544 0.11918 0.12367 0.12540 0.12858 Alpha virt. eigenvalues -- 0.13329 0.13718 0.13963 0.14160 0.14510 Alpha virt. eigenvalues -- 0.14785 0.15167 0.15241 0.15479 0.16048 Alpha virt. eigenvalues -- 0.16561 0.16708 0.17014 0.17280 0.17666 Alpha virt. eigenvalues -- 0.17832 0.18375 0.18736 0.18986 0.19051 Alpha virt. eigenvalues -- 0.19624 0.20011 0.20039 0.20311 0.20405 Alpha virt. eigenvalues -- 0.20567 0.20936 0.21421 0.21442 0.21811 Alpha virt. eigenvalues -- 0.22480 0.22525 0.22751 0.22858 0.23222 Alpha virt. eigenvalues -- 0.23575 0.24000 0.24282 0.24467 0.24925 Alpha virt. eigenvalues -- 0.25295 0.25811 0.26058 0.26579 0.26738 Alpha virt. eigenvalues -- 0.26859 0.27257 0.27993 0.28038 0.28099 Alpha virt. eigenvalues -- 0.28522 0.28882 0.28965 0.29277 0.29614 Alpha virt. eigenvalues -- 0.30146 0.30791 0.31052 0.31722 0.31960 Alpha virt. eigenvalues -- 0.32406 0.32743 0.32953 0.33545 0.34040 Alpha virt. eigenvalues -- 0.34394 0.34516 0.35212 0.36073 0.36343 Alpha virt. eigenvalues -- 0.36884 0.37724 0.38167 0.38863 0.39038 Alpha virt. eigenvalues -- 0.39450 0.39745 0.41486 0.41839 0.42500 Alpha virt. eigenvalues -- 0.43377 0.43764 0.44453 0.45061 0.46744 Alpha virt. eigenvalues -- 0.48803 0.49195 0.49568 0.50592 0.50843 Alpha virt. eigenvalues -- 0.51265 0.51619 0.51885 0.52419 0.52798 Alpha virt. eigenvalues -- 0.52939 0.53408 0.53900 0.54462 0.55454 Alpha virt. eigenvalues -- 0.56037 0.56876 0.56910 0.57955 0.58900 Alpha virt. eigenvalues -- 0.59435 0.60088 0.60435 0.61192 0.61424 Alpha virt. eigenvalues -- 0.61685 0.61864 0.62359 0.62676 0.63618 Alpha virt. eigenvalues -- 0.64151 0.64239 0.64883 0.65678 0.66372 Alpha virt. eigenvalues -- 0.66910 0.67297 0.67615 0.67964 0.68150 Alpha virt. eigenvalues -- 0.68741 0.68989 0.69501 0.69861 0.70185 Alpha virt. eigenvalues -- 0.70840 0.71617 0.72077 0.72253 0.72961 Alpha virt. eigenvalues -- 0.73298 0.73881 0.74529 0.74976 0.75530 Alpha virt. eigenvalues -- 0.75990 0.76858 0.77871 0.78079 0.79023 Alpha virt. eigenvalues -- 0.79161 0.79663 0.80163 0.81285 0.81481 Alpha virt. eigenvalues -- 0.81884 0.82197 0.83268 0.83477 0.83997 Alpha virt. eigenvalues -- 0.84163 0.84573 0.84969 0.85304 0.86147 Alpha virt. eigenvalues -- 0.86723 0.87907 0.88038 0.89038 0.90167 Alpha virt. eigenvalues -- 0.90918 0.92003 0.93625 0.94043 0.94384 Alpha virt. eigenvalues -- 0.96193 0.97955 0.98193 0.99290 1.00964 Alpha virt. eigenvalues -- 1.01473 1.02170 1.02402 1.02947 1.04322 Alpha virt. eigenvalues -- 1.05149 1.06348 1.06598 1.07209 1.07983 Alpha virt. eigenvalues -- 1.09066 1.09395 1.11558 1.11852 1.12030 Alpha virt. eigenvalues -- 1.13251 1.13787 1.14342 1.15321 1.16004 Alpha virt. eigenvalues -- 1.16681 1.17158 1.18544 1.19445 1.19676 Alpha virt. eigenvalues -- 1.20216 1.20510 1.21031 1.21492 1.22226 Alpha virt. eigenvalues -- 1.23494 1.24532 1.25227 1.26278 1.26680 Alpha virt. eigenvalues -- 1.27777 1.28537 1.29638 1.30579 1.31570 Alpha virt. eigenvalues -- 1.32285 1.32859 1.34340 1.34950 1.35191 Alpha virt. eigenvalues -- 1.35967 1.36385 1.36695 1.37106 1.38072 Alpha virt. eigenvalues -- 1.38874 1.40034 1.41376 1.42013 1.43762 Alpha virt. eigenvalues -- 1.44196 1.46319 1.46465 1.47076 1.48178 Alpha virt. eigenvalues -- 1.50416 1.50614 1.51995 1.53016 1.53537 Alpha virt. eigenvalues -- 1.54983 1.56487 1.57049 1.57594 1.60086 Alpha virt. eigenvalues -- 1.61127 1.61834 1.62790 1.63668 1.64115 Alpha virt. eigenvalues -- 1.64781 1.66487 1.67263 1.69412 1.69613 Alpha virt. eigenvalues -- 1.70305 1.72293 1.72896 1.73339 1.74947 Alpha virt. eigenvalues -- 1.75660 1.76295 1.77539 1.77891 1.79085 Alpha virt. eigenvalues -- 1.80472 1.83003 1.83518 1.84583 1.85218 Alpha virt. eigenvalues -- 1.85866 1.87255 1.88724 1.89153 1.91002 Alpha virt. eigenvalues -- 1.92242 1.94071 1.94832 1.96887 1.99254 Alpha virt. eigenvalues -- 2.00527 2.01221 2.03524 2.04684 2.07604 Alpha virt. eigenvalues -- 2.10541 2.13852 2.15418 2.16735 2.17576 Alpha virt. eigenvalues -- 2.18718 2.19489 2.21741 2.22410 2.24072 Alpha virt. eigenvalues -- 2.24941 2.28355 2.28895 2.30934 2.32640 Alpha virt. eigenvalues -- 2.33867 2.35979 2.36597 2.37799 2.38695 Alpha virt. eigenvalues -- 2.39393 2.40365 2.42884 2.44721 2.45308 Alpha virt. eigenvalues -- 2.49714 2.50924 2.52076 2.54420 2.58654 Alpha virt. eigenvalues -- 2.60543 2.62579 2.63177 2.63480 2.64933 Alpha virt. eigenvalues -- 2.65598 2.66891 2.68060 2.69265 2.71742 Alpha virt. eigenvalues -- 2.73422 2.75388 2.76724 2.77617 2.78280 Alpha virt. eigenvalues -- 2.79032 2.79546 2.81508 2.82169 2.82798 Alpha virt. eigenvalues -- 2.83757 2.84796 2.86394 2.87020 2.88562 Alpha virt. eigenvalues -- 2.90170 2.90326 2.90436 2.92268 2.94903 Alpha virt. eigenvalues -- 2.97227 2.98042 2.99619 3.00640 3.04576 Alpha virt. eigenvalues -- 3.05904 3.06293 3.07795 3.09415 3.10624 Alpha virt. eigenvalues -- 3.11599 3.12157 3.12740 3.13428 3.14171 Alpha virt. eigenvalues -- 3.14596 3.15346 3.18755 3.19559 3.20924 Alpha virt. eigenvalues -- 3.22705 3.24818 3.27180 3.27851 3.28805 Alpha virt. eigenvalues -- 3.29366 3.31004 3.31519 3.32534 3.33591 Alpha virt. eigenvalues -- 3.35337 3.35594 3.36971 3.38009 3.39067 Alpha virt. eigenvalues -- 3.39550 3.40583 3.41206 3.41804 3.43223 Alpha virt. eigenvalues -- 3.44108 3.45242 3.46392 3.48063 3.48389 Alpha virt. eigenvalues -- 3.49260 3.50234 3.53166 3.54318 3.55115 Alpha virt. eigenvalues -- 3.56009 3.56419 3.57211 3.57938 3.58136 Alpha virt. eigenvalues -- 3.58568 3.58863 3.60346 3.60711 3.61701 Alpha virt. eigenvalues -- 3.62400 3.63596 3.64865 3.66061 3.66972 Alpha virt. eigenvalues -- 3.68100 3.69371 3.70026 3.71300 3.73998 Alpha virt. eigenvalues -- 3.74878 3.77502 3.78083 3.78496 3.78721 Alpha virt. eigenvalues -- 3.79640 3.81113 3.81990 3.82424 3.84201 Alpha virt. eigenvalues -- 3.85731 3.88076 3.88668 3.91464 3.92601 Alpha virt. eigenvalues -- 3.93322 3.94739 3.95520 3.96721 3.97995 Alpha virt. eigenvalues -- 3.99834 4.00853 4.03189 4.03852 4.04730 Alpha virt. eigenvalues -- 4.10809 4.11353 4.13309 4.16174 4.17548 Alpha virt. eigenvalues -- 4.19454 4.23554 4.25418 4.29839 4.31373 Alpha virt. eigenvalues -- 4.34808 4.41011 4.44651 4.47763 4.54536 Alpha virt. eigenvalues -- 4.56249 4.65128 4.67471 4.68323 4.80520 Alpha virt. eigenvalues -- 4.81039 4.82431 4.82765 4.84306 4.88649 Alpha virt. eigenvalues -- 5.00070 5.01164 5.03337 5.03591 5.06722 Alpha virt. eigenvalues -- 5.10427 5.16049 5.26915 5.29382 5.48506 Alpha virt. eigenvalues -- 5.48923 5.49896 5.50937 5.80870 5.88890 Alpha virt. eigenvalues -- 5.98411 6.32006 6.71275 6.72927 6.80036 Alpha virt. eigenvalues -- 6.83003 6.90815 6.91533 6.94550 6.97819 Alpha virt. eigenvalues -- 7.02754 7.03062 7.03884 7.07691 7.08028 Alpha virt. eigenvalues -- 7.15299 7.20821 7.24763 7.28199 7.36580 Alpha virt. eigenvalues -- 7.44244 7.51394 23.66439 23.70747 23.90742 Alpha virt. eigenvalues -- 23.97525 23.99224 24.02694 24.03627 24.05103 Alpha virt. eigenvalues -- 24.06985 24.12072 24.12801 24.14797 24.15569 Alpha virt. eigenvalues -- 24.16774 24.21417 35.54795 49.93421 50.00789 Alpha virt. eigenvalues -- 50.04584 50.05080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 14.001058 -1.616172 1.507155 0.010084 -0.203342 -0.088471 2 C -1.616172 11.262280 -4.239110 -2.477407 -0.280260 -0.481840 3 C 1.507155 -4.239110 11.639224 1.996378 -0.691162 -1.248485 4 C 0.010084 -2.477407 1.996378 8.428811 -0.266545 -0.189196 5 C -0.203342 -0.280260 -0.691162 -0.266545 8.814547 0.199929 6 C -0.088471 -0.481840 -1.248485 -0.189196 0.199929 7.158404 7 C 0.117895 0.105673 0.082550 -1.322681 0.085812 -0.372836 8 C -0.390922 2.038130 -2.571406 -0.511747 -1.931854 0.509686 9 H 0.002063 -0.018571 -0.085380 0.021202 -0.012685 0.023432 10 H -0.000145 0.007920 0.020307 -0.011612 0.023800 -0.103277 11 O -0.000505 0.000478 -0.065007 0.102001 0.003356 0.483747 12 C -0.000691 -0.004265 -0.007834 -0.070427 -0.190688 -0.068568 13 H 0.000028 -0.000972 0.000595 0.014158 0.013923 -0.040088 14 H -0.000020 0.000646 0.001592 -0.006384 0.029551 -0.034922 15 H -0.000001 -0.000036 -0.000955 0.002696 -0.001585 0.013663 16 H 0.000359 0.003964 0.049449 0.016939 0.438051 -0.148819 17 H 0.000256 0.009689 -0.054470 0.443750 -0.093932 0.009082 18 O -0.203290 0.390423 -0.353287 0.056529 0.121939 0.019835 19 H -0.002413 -0.052578 0.091018 0.011038 -0.020533 0.009901 20 H -0.053427 0.408339 -0.131829 0.022051 0.003489 0.006842 21 C -6.366609 0.884455 -0.875087 0.257481 0.314714 0.040284 22 C -0.193383 0.180500 -0.223857 -0.015594 0.035525 -0.010983 23 C -0.231812 0.029051 0.064918 -0.022663 -0.003546 -0.002209 24 C -1.038780 0.032410 -0.036072 0.003392 0.002359 -0.000142 25 C -0.357196 -0.052204 0.104854 0.029238 -0.006961 0.004401 26 C 0.864447 -0.006782 0.078975 -0.104822 -0.074610 0.001718 27 H -0.013389 0.001915 -0.003716 0.000996 0.000712 -0.000025 28 H 0.003637 -0.000026 -0.000055 -0.000024 -0.000001 0.000000 29 N -0.001963 -0.000722 -0.000263 -0.000292 -0.000029 -0.000002 30 O 0.011760 0.000208 0.000057 -0.000009 -0.000000 0.000000 31 O 0.012242 0.000233 0.000003 -0.000013 -0.000001 -0.000000 32 H 0.002681 0.000530 -0.000468 0.000000 0.000002 -0.000000 33 H 0.000347 0.004307 -0.004384 -0.001699 -0.000382 0.000090 34 H 0.474534 -0.081946 0.013553 0.022660 0.001748 0.001352 35 H 0.483614 -0.085179 0.021925 0.030884 0.005811 0.004690 7 8 9 10 11 12 1 C 0.117895 -0.390922 0.002063 -0.000145 -0.000505 -0.000691 2 C 0.105673 2.038130 -0.018571 0.007920 0.000478 -0.004265 3 C 0.082550 -2.571406 -0.085380 0.020307 -0.065007 -0.007834 4 C -1.322681 -0.511747 0.021202 -0.011612 0.102001 -0.070427 5 C 0.085812 -1.931854 -0.012685 0.023800 0.003356 -0.190688 6 C -0.372836 0.509686 0.023432 -0.103277 0.483747 -0.068568 7 C 8.819641 -1.225509 -0.068482 0.478111 -0.638115 0.153684 8 C -1.225509 9.828584 0.477673 -0.070320 0.058542 0.047403 9 H -0.068482 0.477673 0.557147 -0.005823 -0.000726 -0.000078 10 H 0.478111 -0.070320 -0.005823 0.548356 0.007476 -0.001515 11 O -0.638115 0.058542 -0.000726 0.007476 8.466058 0.190193 12 C 0.153684 0.047403 -0.000078 -0.001515 0.190193 4.893815 13 H 0.007722 -0.002975 -0.000002 0.000076 -0.032586 0.417115 14 H 0.005163 -0.002449 -0.000001 0.000079 -0.033393 0.415865 15 H -0.005590 0.001028 -0.000000 -0.000039 -0.045631 0.407433 16 H 0.014266 -0.016734 0.000102 -0.000323 -0.007162 -0.005257 17 H -0.021496 0.056008 -0.000449 0.000091 -0.000501 0.000196 18 O -0.013162 -0.004275 0.000147 0.000024 -0.000046 -0.000043 19 H -0.017608 0.015159 0.000272 0.000003 -0.000009 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13 14 15 16 17 18 1 C 0.000028 -0.000020 -0.000001 0.000359 0.000256 -0.203290 2 C -0.000972 0.000646 -0.000036 0.003964 0.009689 0.390423 3 C 0.000595 0.001592 -0.000955 0.049449 -0.054470 -0.353287 4 C 0.014158 -0.006384 0.002696 0.016939 0.443750 0.056529 5 C 0.013923 0.029551 -0.001585 0.438051 -0.093932 0.121939 6 C -0.040088 -0.034922 0.013663 -0.148819 0.009082 0.019835 7 C 0.007722 0.005163 -0.005590 0.014266 -0.021496 -0.013162 8 C -0.002975 -0.002449 0.001028 -0.016734 0.056008 -0.004275 9 H -0.000002 -0.000001 -0.000000 0.000102 -0.000449 0.000147 10 H 0.000076 0.000079 -0.000039 -0.000323 0.000091 0.000024 11 O -0.032586 -0.033393 -0.045631 -0.007162 -0.000501 -0.000046 12 C 0.417115 0.415865 0.407433 -0.005257 0.000196 -0.000043 13 H 0.547662 -0.044773 -0.025468 -0.001774 0.000061 -0.000002 14 H -0.044773 0.548472 -0.025297 -0.001314 0.000022 0.000004 15 H -0.025468 -0.025297 0.531362 0.000295 -0.000002 0.000000 16 H -0.001774 -0.001314 0.000295 0.549423 -0.005714 0.000182 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30 O 0.000000 0.000000 0.069221 0.049459 0.285970 -0.525852 31 O -0.000000 -0.000000 0.069208 -0.000262 0.061277 -0.513492 32 H 0.000000 0.000034 0.027863 -0.057314 0.499813 -0.109847 33 H 0.000022 0.000827 -0.057788 0.420738 -0.074027 0.026898 34 H -0.000381 -0.003189 -0.064829 -0.099885 0.007722 -0.001117 35 H 0.000491 0.007850 -0.119578 0.044272 -0.003295 -0.000775 25 26 27 28 29 30 1 C -0.357196 0.864447 -0.013389 0.003637 -0.001963 0.011760 2 C -0.052204 -0.006782 0.001915 -0.000026 -0.000722 0.000208 3 C 0.104854 0.078975 -0.003716 -0.000055 -0.000263 0.000057 4 C 0.029238 -0.104822 0.000996 -0.000024 -0.000292 -0.000009 5 C -0.006961 -0.074610 0.000712 -0.000001 -0.000029 -0.000000 6 C 0.004401 0.001718 -0.000025 0.000000 -0.000002 0.000000 7 C -0.011406 -0.006762 -0.000080 -0.000001 0.000003 -0.000000 8 C -0.008370 0.050556 -0.001340 0.000004 0.000143 0.000000 9 H 0.000072 -0.000582 0.000001 0.000000 0.000000 -0.000000 10 H 0.000002 0.000005 0.000000 0.000000 -0.000000 0.000000 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-0.048282 0.451781 0.541836 -0.004974 -0.000658 0.000055 28 H 0.504999 -0.062976 -0.004974 0.511199 -0.009518 0.000008 29 N -0.086012 0.081899 -0.000658 -0.009518 6.208336 0.433707 30 O 0.053481 0.000979 0.000055 0.000008 0.433707 7.884618 31 O 0.270929 0.046289 0.000196 0.002013 0.431136 -0.069442 32 H 0.007673 -0.016603 0.000080 -0.000288 -0.009212 0.001947 33 H -0.008653 0.039273 -0.000336 0.000079 -0.000696 0.000198 34 H 0.001032 0.065450 0.000080 0.000017 -0.000015 -0.000000 35 H 0.016469 -0.055482 0.004729 -0.000046 -0.000030 0.000002 31 32 33 34 35 1 C 0.012242 0.002681 0.000347 0.474534 0.483614 2 C 0.000233 0.000530 0.004307 -0.081946 -0.085179 3 C 0.000003 -0.000468 -0.004384 0.013553 0.021925 4 C -0.000013 0.000000 -0.001699 0.022660 0.030884 5 C -0.000001 0.000002 -0.000382 0.001748 0.005811 6 C -0.000000 -0.000000 0.000090 0.001352 0.004690 7 C 0.000000 0.000010 -0.000727 -0.004780 -0.005283 8 C 0.000004 0.000079 0.002150 -0.007142 -0.005583 9 H -0.000000 0.000000 0.000077 0.000549 0.000072 10 H 0.000000 0.000000 0.000000 0.000003 0.000002 11 O -0.000000 0.000000 -0.000000 -0.000001 -0.000005 12 C 0.000000 -0.000000 0.000000 -0.000011 0.000047 13 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 16 H -0.000000 0.000000 0.000000 0.000003 0.000031 17 H 0.000000 0.000000 0.000002 0.000115 0.001113 18 O 0.000011 0.000000 -0.000323 0.009434 -0.002552 19 H -0.000000 0.000000 0.000022 -0.000381 0.000491 20 H -0.000000 0.000034 0.000827 -0.003189 0.007850 21 C 0.069208 0.027863 -0.057788 -0.064829 -0.119578 22 C -0.000262 -0.057314 0.420738 -0.099885 0.044272 23 C 0.061277 0.499813 -0.074027 0.007722 -0.003295 24 C -0.513492 -0.109847 0.026898 -0.001117 -0.000775 25 C 0.270929 0.007673 -0.008653 0.001032 0.016469 26 C 0.046289 -0.016603 0.039273 0.065450 -0.055482 27 H 0.000196 0.000080 -0.000336 0.000080 0.004729 28 H 0.002013 -0.000288 0.000079 0.000017 -0.000046 29 N 0.431136 -0.009212 -0.000696 -0.000015 -0.000030 30 O -0.069442 0.001947 0.000198 -0.000000 0.000002 31 O 7.887419 -0.000021 0.000060 0.000001 0.000002 32 H -0.000021 0.511426 -0.004948 -0.000023 0.000022 33 H 0.000060 -0.004948 0.534490 0.002051 -0.000068 34 H 0.000001 -0.000023 0.002051 0.536897 -0.025047 35 H 0.000002 0.000022 -0.000068 -0.025047 0.538073 Mulliken charges: 1 1 C -0.729627 2 C 0.036918 3 C 0.920274 4 C -0.469172 5 C -0.317152 6 C 0.302805 7 C -0.205859 8 C -0.343708 9 H 0.106385 10 H 0.106969 11 O -0.487980 12 C -0.176385 13 H 0.147340 14 H 0.147125 15 H 0.148128 16 H 0.114460 17 H 0.116472 18 O -0.455506 19 H 0.306486 20 H 0.104806 21 C 1.231435 22 C -0.502579 23 C -0.371698 24 C 0.767425 25 C -0.295055 26 C -0.594811 27 H 0.116945 28 H 0.146814 29 N -0.040073 30 O -0.196362 31 O -0.197793 32 H 0.146562 33 H 0.122422 34 H 0.151165 35 H 0.142825 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.435637 2 C 0.141724 3 C 0.920274 4 C -0.352701 5 C -0.202692 6 C 0.302805 7 C -0.098890 8 C -0.237323 11 O -0.487980 12 C 0.266208 18 O -0.149020 21 C 1.231435 22 C -0.380157 23 C -0.225136 24 C 0.767425 25 C -0.148241 26 C -0.477865 29 N -0.040073 30 O -0.196362 31 O -0.197793 Electronic spatial extent (au): = 10304.5511 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.3420 Y= -0.4962 Z= -0.8054 Tot= 9.3898 Quadrupole moment (field-independent basis, Debye-Ang): XX= -161.5783 YY= -109.4481 ZZ= -116.1768 XY= 10.0439 XZ= -1.4764 YZ= 2.7443 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.5106 YY= 19.6196 ZZ= 12.8910 XY= 10.0439 XZ= -1.4764 YZ= 2.7443 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -581.8810 YYY= 1.4211 ZZZ= 19.5946 XYY= -11.6211 XXY= -85.9004 XXZ= -35.7748 XZZ= 6.1229 YZZ= -3.1092 YYZ= -2.0699 XYZ= -5.9532 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14475.8906 YYYY= -740.7703 ZZZZ= -299.0548 XXXY= 446.2840 XXXZ= 106.4777 YYYX= -13.0613 YYYZ= 6.6844 ZZZX= 12.3543 ZZZY= -16.5868 XXYY= -2198.5051 XXZZ= -2120.5278 YYZZ= -199.0311 XXYZ= 34.3517 YYXZ= -5.7482 ZZXY= 16.5569 N-N= 1.407417701213D+03 E-N=-5.000245092227D+03 KE= 9.327611057873D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\FOpt\RB3LYP\6-311+G(2d,p)\C15H15N1O4\ESSELMAN\04- Apr-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water)\\ C15H15O4N Knoevenagel 1 alcohol intermediate (H2O)\\0,1\C,0.0015431364 ,0.0017740368,-0.0008992594\C,0.0201313511,-0.1520641402,1.5313159605\ C,1.426815034,-0.0954132149,2.0907955426\C,2.1273897134,1.1059117782,2 .174995151\C,3.4288666198,1.1569469256,2.6688054893\C,4.0548523843,-0. 0191047291,3.0868889157\C,3.3631996438,-1.2312814879,3.0099952779\C,2. 0664874509,-1.2613776329,2.5208466157\H,1.5415839691,-2.2096201497,2.4 751342959\H,3.8530180338,-2.1376361516,3.3446232775\O,5.3231339994,-0. 0845515826,3.5849252805\C,6.0757973373,1.1248464596,3.685851059\H,6.22 08834058,1.5823591099,2.7041274409\H,5.5886941881,1.8380003288,4.35538 61717\H,7.0401856012,0.8398666046,4.0992413339\H,3.9375074088,2.109059 3109,2.7222397007\H,1.6520752552,2.0272259255,1.8594473749\O,-0.817293 6075,0.8876411385,2.0574721861\H,-0.8118619468,0.8198203292,3.02035040 29\H,-0.4122290489,-1.1267492637,1.7846300625\C,-1.3684812549,-0.17285 35257,-0.6053489502\C,-1.9052615833,-1.4538106207,-0.78407138\C,-3.167 5004267,-1.633649815,-1.3252537883\C,-3.9011168825,-0.511272335,-1.696 8298138\C,-3.3965756436,0.7750038004,-1.5393456324\C,-2.1321494287,0.9 325053348,-0.9936937151\H,-1.7311920324,1.9305081313,-0.8684903053\H,- 3.9861017,1.6286480467,-1.8399481379\N,-5.232695657,-0.6891305397,-2.2 711961154\O,-5.6639149625,-1.8338808857,-2.4023411666\O,-5.8664284332, 0.3132007954,-2.598624721\H,-3.5805226398,-2.6217430963,-1.4653506334\ H,-1.3248183237,-2.3239018614,-0.5011354242\H,0.6826084192,-0.74444625 39,-0.41581514\H,0.4015424098,0.9864103554,-0.2524984763\\Version=ES64 L-G16RevC.01\State=1-A\HF=-936.4723041\RMSD=4.414e-09\RMSF=8.900e-06\D ipole=3.3078778,0.4963155,1.5680672\Quadrupole=-17.2048378,15.475402,1 .7294358,4.620557,-14.6582378,0.3187925\PG=C01 [X(C15H15N1O4)]\\@ The archive entry for this job was punched. NOBODY LOSES ALL THE TIME I HAD AN UNCLE NAMED SOL WHO WAS A BORN FAILURE AND NEARLY EVERYBODY SAID HE SHOULD HAVE GONE INTO VAUDEVILLE PERHAPS BECAUSE MY UNCLE SOL COULD SING MCCANN HE WAS A DIVER ON XMAS EVE LIKE HELL ITSELF WHICH MAY OR MAY NOT ACCOUNT FOR THE FACT THAT MY UNCLE SOL INDULGED IN THAT POSSIBLY MOST INEXCUSABLE OF ALL TO USE A HIGHFALOOTIN PHRASE LUXURIES THAT IS OR TO WIT FARMING AND BE IT NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS Job cpu time: 0 days 10 hours 38 minutes 9.7 seconds. Elapsed time: 0 days 0 hours 40 minutes 16.3 seconds. File lengths (MBytes): RWF= 394 Int= 0 D2E= 0 Chk= 39 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 4 09:29:42 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-1704971/238651/Gau-121546.chk" -------------------------------------------------- C15H15O4N Knoevenagel 1 alcohol intermediate (H2O) -------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0015431364,0.0017740368,-0.0008992594 C,0,0.0201313511,-0.1520641402,1.5313159605 C,0,1.426815034,-0.0954132149,2.0907955426 C,0,2.1273897134,1.1059117782,2.174995151 C,0,3.4288666198,1.1569469256,2.6688054893 C,0,4.0548523843,-0.0191047291,3.0868889157 C,0,3.3631996438,-1.2312814879,3.0099952779 C,0,2.0664874509,-1.2613776329,2.5208466157 H,0,1.5415839691,-2.2096201497,2.4751342959 H,0,3.8530180338,-2.1376361516,3.3446232775 O,0,5.3231339994,-0.0845515826,3.5849252805 C,0,6.0757973373,1.1248464596,3.685851059 H,0,6.2208834058,1.5823591099,2.7041274409 H,0,5.5886941881,1.8380003288,4.3553861717 H,0,7.0401856012,0.8398666046,4.0992413339 H,0,3.9375074088,2.1090593109,2.7222397007 H,0,1.6520752552,2.0272259255,1.8594473749 O,0,-0.8172936075,0.8876411385,2.0574721861 H,0,-0.8118619468,0.8198203292,3.0203504029 H,0,-0.4122290489,-1.1267492637,1.7846300625 C,0,-1.3684812549,-0.1728535257,-0.6053489502 C,0,-1.9052615833,-1.4538106207,-0.78407138 C,0,-3.1675004267,-1.633649815,-1.3252537883 C,0,-3.9011168825,-0.511272335,-1.6968298138 C,0,-3.3965756436,0.7750038004,-1.5393456324 C,0,-2.1321494287,0.9325053348,-0.9936937151 H,0,-1.7311920324,1.9305081313,-0.8684903053 H,0,-3.9861017,1.6286480467,-1.8399481379 N,0,-5.232695657,-0.6891305397,-2.2711961154 O,0,-5.6639149625,-1.8338808857,-2.4023411666 O,0,-5.8664284332,0.3132007954,-2.598624721 H,0,-3.5805226398,-2.6217430963,-1.4653506334 H,0,-1.3248183237,-2.3239018614,-0.5011354242 H,0,0.6826084192,-0.7444462539,-0.41581514 H,0,0.4015424098,0.9864103554,-0.2524984763 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 calculate D2E/DX2 analytically ! ! R2 R(1,21) 1.5076 calculate D2E/DX2 analytically ! ! R3 R(1,34) 1.0922 calculate D2E/DX2 analytically ! ! R4 R(1,35) 1.0922 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5149 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.435 calculate D2E/DX2 analytically ! ! R7 R(2,20) 1.096 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3932 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.3977 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3929 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.0837 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3963 calculate D2E/DX2 analytically ! ! R13 R(5,16) 1.0808 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.3977 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.3641 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.3862 calculate D2E/DX2 analytically ! ! R17 R(7,10) 1.0832 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.0848 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.4281 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.0928 calculate D2E/DX2 analytically ! ! R21 R(12,14) 1.0928 calculate D2E/DX2 analytically ! ! R22 R(12,15) 1.0873 calculate D2E/DX2 analytically ! ! R23 R(18,19) 0.9653 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.4003 calculate D2E/DX2 analytically ! ! R25 R(21,26) 1.3985 calculate D2E/DX2 analytically ! ! R26 R(22,23) 1.3851 calculate D2E/DX2 analytically ! ! R27 R(22,33) 1.0835 calculate D2E/DX2 analytically ! ! R28 R(23,24) 1.3914 calculate D2E/DX2 analytically ! ! R29 R(23,32) 1.0801 calculate D2E/DX2 analytically ! ! R30 R(24,25) 1.3906 calculate D2E/DX2 analytically ! ! R31 R(24,29) 1.461 calculate D2E/DX2 analytically ! ! R32 R(25,26) 1.3861 calculate D2E/DX2 analytically ! ! R33 R(25,28) 1.0801 calculate D2E/DX2 analytically ! ! R34 R(26,27) 1.0828 calculate D2E/DX2 analytically ! ! R35 R(29,30) 1.2303 calculate D2E/DX2 analytically ! ! R36 R(29,31) 1.2302 calculate D2E/DX2 analytically ! ! A1 A(2,1,21) 113.472 calculate D2E/DX2 analytically ! ! A2 A(2,1,34) 107.5893 calculate D2E/DX2 analytically ! ! A3 A(2,1,35) 108.351 calculate D2E/DX2 analytically ! ! A4 A(21,1,34) 109.5864 calculate D2E/DX2 analytically ! ! A5 A(21,1,35) 110.1752 calculate D2E/DX2 analytically ! ! A6 A(34,1,35) 107.4621 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.0188 calculate D2E/DX2 analytically ! ! A8 A(1,2,18) 106.582 calculate D2E/DX2 analytically ! ! A9 A(1,2,20) 108.3029 calculate D2E/DX2 analytically ! ! A10 A(3,2,18) 112.2954 calculate D2E/DX2 analytically ! ! A11 A(3,2,20) 108.3135 calculate D2E/DX2 analytically ! ! A12 A(18,2,20) 109.2325 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 121.4316 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 120.4904 calculate D2E/DX2 analytically ! ! A15 A(4,3,8) 118.0713 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 121.523 calculate D2E/DX2 analytically ! ! A17 A(3,4,17) 119.6652 calculate D2E/DX2 analytically ! ! A18 A(5,4,17) 118.8094 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 119.6141 calculate D2E/DX2 analytically ! ! A20 A(4,5,16) 119.3092 calculate D2E/DX2 analytically ! ! A21 A(6,5,16) 121.0767 calculate D2E/DX2 analytically ! ! A22 A(5,6,7) 119.4799 calculate D2E/DX2 analytically ! ! A23 A(5,6,11) 124.5085 calculate D2E/DX2 analytically ! ! A24 A(7,6,11) 116.0111 calculate D2E/DX2 analytically ! ! A25 A(6,7,8) 120.0743 calculate D2E/DX2 analytically ! ! A26 A(6,7,10) 119.0049 calculate D2E/DX2 analytically ! ! A27 A(8,7,10) 120.9189 calculate D2E/DX2 analytically ! ! A28 A(3,8,7) 121.2358 calculate D2E/DX2 analytically ! ! A29 A(3,8,9) 119.6549 calculate D2E/DX2 analytically ! ! A30 A(7,8,9) 119.1091 calculate D2E/DX2 analytically ! ! A31 A(6,11,12) 118.3719 calculate D2E/DX2 analytically ! ! A32 A(11,12,13) 111.1648 calculate D2E/DX2 analytically ! ! A33 A(11,12,14) 111.165 calculate D2E/DX2 analytically ! ! A34 A(11,12,15) 105.8063 calculate D2E/DX2 analytically ! ! A35 A(13,12,14) 109.6569 calculate D2E/DX2 analytically ! ! A36 A(13,12,15) 109.4842 calculate D2E/DX2 analytically ! ! A37 A(14,12,15) 109.4799 calculate D2E/DX2 analytically ! ! A38 A(2,18,19) 108.1537 calculate D2E/DX2 analytically ! ! A39 A(1,21,22) 120.363 calculate D2E/DX2 analytically ! ! A40 A(1,21,26) 121.0654 calculate D2E/DX2 analytically ! ! A41 A(22,21,26) 118.5711 calculate D2E/DX2 analytically ! ! A42 A(21,22,23) 121.1958 calculate D2E/DX2 analytically ! ! A43 A(21,22,33) 119.7285 calculate D2E/DX2 analytically ! ! A44 A(23,22,33) 119.0747 calculate D2E/DX2 analytically ! ! A45 A(22,23,24) 118.6915 calculate D2E/DX2 analytically ! ! A46 A(22,23,32) 121.195 calculate D2E/DX2 analytically ! ! A47 A(24,23,32) 120.1126 calculate D2E/DX2 analytically ! ! A48 A(23,24,25) 121.6401 calculate D2E/DX2 analytically ! ! A49 A(23,24,29) 119.1645 calculate D2E/DX2 analytically ! ! A50 A(25,24,29) 119.195 calculate D2E/DX2 analytically ! ! A51 A(24,25,26) 118.7273 calculate D2E/DX2 analytically ! ! A52 A(24,25,28) 120.0983 calculate D2E/DX2 analytically ! ! A53 A(26,25,28) 121.1744 calculate D2E/DX2 analytically ! ! A54 A(21,26,25) 121.1729 calculate D2E/DX2 analytically ! ! A55 A(21,26,27) 119.6154 calculate D2E/DX2 analytically ! ! A56 A(25,26,27) 119.2116 calculate D2E/DX2 analytically ! ! A57 A(24,29,30) 118.3348 calculate D2E/DX2 analytically ! ! A58 A(24,29,31) 118.3549 calculate D2E/DX2 analytically ! ! A59 A(30,29,31) 123.3103 calculate D2E/DX2 analytically ! ! D1 D(21,1,2,3) 174.8366 calculate D2E/DX2 analytically ! ! D2 D(21,1,2,18) -61.974 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,20) 55.4457 calculate D2E/DX2 analytically ! ! D4 D(34,1,2,3) 53.4338 calculate D2E/DX2 analytically ! ! D5 D(34,1,2,18) 176.6232 calculate D2E/DX2 analytically ! ! D6 D(34,1,2,20) -65.9571 calculate D2E/DX2 analytically ! ! D7 D(35,1,2,3) -62.4669 calculate D2E/DX2 analytically ! ! D8 D(35,1,2,18) 60.7225 calculate D2E/DX2 analytically ! ! D9 D(35,1,2,20) 178.1422 calculate D2E/DX2 analytically ! ! D10 D(2,1,21,22) -78.2552 calculate D2E/DX2 analytically ! ! D11 D(2,1,21,26) 101.4738 calculate D2E/DX2 analytically ! ! D12 D(34,1,21,22) 42.0227 calculate D2E/DX2 analytically ! ! D13 D(34,1,21,26) -138.2484 calculate D2E/DX2 analytically ! ! D14 D(35,1,21,22) 160.0612 calculate D2E/DX2 analytically ! ! D15 D(35,1,21,26) -20.2099 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 74.1952 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -104.8506 calculate D2E/DX2 analytically ! ! D18 D(18,2,3,4) -45.708 calculate D2E/DX2 analytically ! ! D19 D(18,2,3,8) 135.2462 calculate D2E/DX2 analytically ! ! D20 D(20,2,3,4) -166.4201 calculate D2E/DX2 analytically ! ! D21 D(20,2,3,8) 14.5342 calculate D2E/DX2 analytically ! ! D22 D(1,2,18,19) -179.2083 calculate D2E/DX2 analytically ! ! D23 D(3,2,18,19) -56.1916 calculate D2E/DX2 analytically ! ! D24 D(20,2,18,19) 63.989 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -178.9364 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,17) 1.6381 calculate D2E/DX2 analytically ! ! D27 D(8,3,4,5) 0.1317 calculate D2E/DX2 analytically ! ! D28 D(8,3,4,17) -179.2938 calculate D2E/DX2 analytically ! ! D29 D(2,3,8,7) 178.674 calculate D2E/DX2 analytically ! ! D30 D(2,3,8,9) -1.4756 calculate D2E/DX2 analytically ! ! D31 D(4,3,8,7) -0.4032 calculate D2E/DX2 analytically ! ! D32 D(4,3,8,9) 179.4472 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,6) 0.2259 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,16) -179.738 calculate D2E/DX2 analytically ! ! D35 D(17,4,5,6) 179.6562 calculate D2E/DX2 analytically ! ! D36 D(17,4,5,16) -0.3078 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,7) -0.3178 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,11) 179.9764 calculate D2E/DX2 analytically ! ! D39 D(16,5,6,7) 179.6455 calculate D2E/DX2 analytically ! ! D40 D(16,5,6,11) -0.0604 calculate D2E/DX2 analytically ! ! D41 D(5,6,7,8) 0.0529 calculate D2E/DX2 analytically ! ! D42 D(5,6,7,10) -179.4619 calculate D2E/DX2 analytically ! ! D43 D(11,6,7,8) 179.7832 calculate D2E/DX2 analytically ! ! D44 D(11,6,7,10) 0.2684 calculate D2E/DX2 analytically ! ! D45 D(5,6,11,12) -0.2794 calculate D2E/DX2 analytically ! ! D46 D(7,6,11,12) -179.9944 calculate D2E/DX2 analytically ! ! D47 D(6,7,8,3) 0.3147 calculate D2E/DX2 analytically ! ! D48 D(6,7,8,9) -179.5365 calculate D2E/DX2 analytically ! ! D49 D(10,7,8,3) 179.8199 calculate D2E/DX2 analytically ! ! D50 D(10,7,8,9) -0.0312 calculate D2E/DX2 analytically ! ! D51 D(6,11,12,13) -61.127 calculate D2E/DX2 analytically ! ! D52 D(6,11,12,14) 61.3331 calculate D2E/DX2 analytically ! ! D53 D(6,11,12,15) -179.8994 calculate D2E/DX2 analytically ! ! D54 D(1,21,22,23) 179.3471 calculate D2E/DX2 analytically ! ! D55 D(1,21,22,33) -1.0214 calculate D2E/DX2 analytically ! ! D56 D(26,21,22,23) -0.3885 calculate D2E/DX2 analytically ! ! D57 D(26,21,22,33) 179.243 calculate D2E/DX2 analytically ! ! D58 D(1,21,26,25) -179.455 calculate D2E/DX2 analytically ! ! D59 D(1,21,26,27) 0.6229 calculate D2E/DX2 analytically ! ! D60 D(22,21,26,25) 0.2787 calculate D2E/DX2 analytically ! ! D61 D(22,21,26,27) -179.6434 calculate D2E/DX2 analytically ! ! D62 D(21,22,23,24) 0.2005 calculate D2E/DX2 analytically ! ! D63 D(21,22,23,32) 179.8474 calculate D2E/DX2 analytically ! ! D64 D(33,22,23,24) -179.4334 calculate D2E/DX2 analytically ! ! D65 D(33,22,23,32) 0.2135 calculate D2E/DX2 analytically ! ! D66 D(22,23,24,25) 0.1055 calculate D2E/DX2 analytically ! ! D67 D(22,23,24,29) 179.8806 calculate D2E/DX2 analytically ! ! D68 D(32,23,24,25) -179.5454 calculate D2E/DX2 analytically ! ! D69 D(32,23,24,29) 0.2297 calculate D2E/DX2 analytically ! ! D70 D(23,24,25,26) -0.2116 calculate D2E/DX2 analytically ! ! D71 D(23,24,25,28) 179.7578 calculate D2E/DX2 analytically ! ! D72 D(29,24,25,26) -179.9866 calculate D2E/DX2 analytically ! ! D73 D(29,24,25,28) -0.0172 calculate D2E/DX2 analytically ! ! D74 D(23,24,29,30) 0.278 calculate D2E/DX2 analytically ! ! D75 D(23,24,29,31) -179.7596 calculate D2E/DX2 analytically ! ! D76 D(25,24,29,30) -179.9413 calculate D2E/DX2 analytically ! ! D77 D(25,24,29,31) 0.0211 calculate D2E/DX2 analytically ! ! D78 D(24,25,26,21) 0.0143 calculate D2E/DX2 analytically ! ! D79 D(24,25,26,27) 179.9367 calculate D2E/DX2 analytically ! ! D80 D(28,25,26,21) -179.9548 calculate D2E/DX2 analytically ! ! D81 D(28,25,26,27) -0.0323 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 0.001543 0.001774 -0.000899 2 6 0 0.020131 -0.152064 1.531316 3 6 0 1.426815 -0.095413 2.090796 4 6 0 2.127390 1.105912 2.174995 5 6 0 3.428867 1.156947 2.668805 6 6 0 4.054852 -0.019105 3.086889 7 6 0 3.363200 -1.231281 3.009995 8 6 0 2.066487 -1.261378 2.520847 9 1 0 1.541584 -2.209620 2.475134 10 1 0 3.853018 -2.137636 3.344623 11 8 0 5.323134 -0.084552 3.584925 12 6 0 6.075797 1.124846 3.685851 13 1 0 6.220883 1.582359 2.704127 14 1 0 5.588694 1.838000 4.355386 15 1 0 7.040186 0.839867 4.099241 16 1 0 3.937507 2.109059 2.722240 17 1 0 1.652075 2.027226 1.859447 18 8 0 -0.817294 0.887641 2.057472 19 1 0 -0.811862 0.819820 3.020350 20 1 0 -0.412229 -1.126749 1.784630 21 6 0 -1.368481 -0.172854 -0.605349 22 6 0 -1.905262 -1.453811 -0.784071 23 6 0 -3.167500 -1.633650 -1.325254 24 6 0 -3.901117 -0.511272 -1.696830 25 6 0 -3.396576 0.775004 -1.539346 26 6 0 -2.132149 0.932505 -0.993694 27 1 0 -1.731192 1.930508 -0.868490 28 1 0 -3.986102 1.628648 -1.839948 29 7 0 -5.232696 -0.689131 -2.271196 30 8 0 -5.663915 -1.833881 -2.402341 31 8 0 -5.866428 0.313201 -2.598625 32 1 0 -3.580523 -2.621743 -1.465351 33 1 0 -1.324818 -2.323902 -0.501135 34 1 0 0.682608 -0.744446 -0.415815 35 1 0 0.401542 0.986410 -0.252498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540031 0.000000 3 C 2.532989 1.514921 0.000000 4 C 3.236180 2.537196 1.393225 0.000000 5 C 4.495364 3.824509 2.431196 1.392945 0.000000 6 C 5.095507 4.326252 2.811513 2.410876 1.396334 7 C 4.678317 3.811471 2.425842 2.772530 2.413371 8 C 3.495533 2.529293 1.397712 2.393195 2.779616 9 H 3.659608 2.727480 2.151920 3.380237 3.864339 10 H 5.532039 4.682051 3.410164 3.855700 3.389825 11 O 6.417548 5.687153 4.172990 3.690242 2.443122 12 C 7.193746 6.553138 5.064215 4.227643 2.835781 13 H 6.963879 6.544695 5.116071 4.154958 2.824461 14 H 7.318825 6.553215 5.117392 4.155802 2.823693 15 H 8.188775 7.540513 6.034777 5.282903 3.897218 16 H 5.229527 4.677266 3.400294 2.140633 1.080782 17 H 3.207429 2.742301 2.147059 1.083658 2.137623 18 O 2.385822 1.434959 2.450210 2.955100 4.298387 19 H 3.234003 1.963160 2.591023 3.071754 4.268608 20 H 2.152414 1.095954 2.130604 3.403942 4.555332 21 C 1.507588 2.548336 3.884440 4.646145 5.958440 22 C 2.523488 3.280655 4.605740 5.618766 6.869595 23 C 3.804124 4.529468 5.928178 6.913234 8.200732 24 C 4.286042 5.091772 6.550260 7.345012 8.693123 25 C 3.809450 4.686396 6.099233 6.664835 8.027520 26 C 2.530720 3.490598 4.820469 5.311717 6.662520 27 H 2.734063 3.628128 4.778571 4.983113 6.303734 28 H 4.682962 5.530485 6.908169 7.332653 8.690979 29 N 5.747073 6.506899 7.983017 8.784170 10.140724 30 O 6.421368 7.114109 8.572572 9.502569 10.832371 31 O 6.424816 7.205863 8.680382 9.344355 10.717287 32 H 4.675324 5.295662 6.640930 7.728376 8.972251 33 H 2.723644 3.264449 4.388138 5.553651 6.690467 34 H 1.092177 2.140353 2.694102 3.496214 4.546660 35 H 1.092159 2.150254 2.777148 2.980865 4.210438 6 7 8 9 10 6 C 0.000000 7 C 1.397737 0.000000 8 C 2.411896 1.386230 0.000000 9 H 3.389560 2.135768 1.084794 0.000000 10 H 2.143674 1.083225 2.153631 2.470611 0.000000 11 O 1.364134 2.342408 3.622558 4.477463 2.536561 12 C 2.398249 3.655996 4.808936 5.757047 3.962446 13 H 2.720824 4.022000 5.037801 6.027221 4.455938 14 H 2.722241 4.022859 5.037620 6.024756 4.454200 15 H 3.267247 4.358479 5.625320 6.493975 4.426399 16 H 2.162365 3.401545 3.860197 4.944947 4.292892 17 H 3.386358 3.856109 3.379956 4.282773 4.939228 18 O 5.061590 4.782641 3.626181 3.915581 5.711468 19 H 4.938940 4.651695 3.586891 3.874723 5.532884 20 H 4.783050 3.970681 2.589242 2.338117 4.652720 21 C 6.562683 6.048123 4.770429 4.701731 6.835694 22 C 7.250219 6.496241 5.170523 4.803583 7.118393 23 C 8.616040 7.848970 6.505821 6.078665 8.446859 24 C 9.296432 8.685788 7.346003 7.064889 9.390842 25 C 8.806613 8.391439 7.104722 7.029186 9.213752 26 C 7.472329 7.135150 5.898616 5.949961 8.004311 27 H 7.274911 7.140896 6.008170 6.247524 8.092189 28 H 9.573179 9.258152 8.000163 7.994220 10.125042 29 N 10.743210 10.103184 8.750384 8.410137 10.778951 30 O 11.308382 10.542548 9.182846 8.709200 11.121685 31 O 11.439725 10.909999 9.571804 9.326645 11.653173 32 H 9.262589 8.377194 7.044791 6.475588 8.867228 33 H 6.864901 5.958135 4.665007 4.133703 6.452484 34 H 4.916003 4.377071 3.287297 3.352933 5.112081 35 H 5.050668 4.932893 3.939040 4.353652 5.883165 11 12 13 14 15 11 O 0.000000 12 C 1.428052 0.000000 13 H 2.088145 1.092771 0.000000 14 H 2.088142 1.092765 1.786525 0.000000 15 H 2.016764 1.087267 1.780139 1.780087 0.000000 16 H 2.734249 2.543522 2.343405 2.338174 3.624030 17 H 4.573134 4.870252 4.667483 4.665028 5.954682 18 O 6.401806 7.086790 7.101882 6.871701 8.118564 19 H 6.226942 6.926455 7.081029 6.617109 7.925847 20 H 6.100953 7.125925 7.223775 7.170049 8.047576 21 C 7.895816 8.689977 8.463561 8.778082 9.688367 22 C 8.556442 9.504051 9.349871 9.664855 10.446469 23 C 9.929775 10.870098 10.710760 10.999680 11.821180 24 C 10.637943 11.453775 11.234171 11.498040 12.455204 25 C 10.150385 10.823628 10.542979 10.798745 11.862709 26 C 8.807917 9.450160 9.158021 9.436313 10.491821 27 H 8.582359 9.074150 8.724695 8.993230 10.139276 28 H 10.909912 11.490435 11.172883 11.406258 12.548911 29 N 12.086572 12.909645 12.692438 12.938333 13.912006 30 O 12.634190 13.551420 13.378907 13.629776 14.519424 31 O 12.790653 13.519251 13.260206 13.487146 14.550583 32 H 10.545982 11.567901 11.451052 11.740734 12.479859 33 H 8.118242 9.175720 9.081310 9.418274 10.057146 34 H 6.162456 7.028827 6.769088 7.314579 7.957045 35 H 6.332049 6.908468 6.554504 6.990304 7.939187 16 17 18 19 20 16 H 0.000000 17 H 2.444240 0.000000 18 O 4.953979 2.726839 0.000000 19 H 4.930265 2.979347 0.965279 0.000000 20 H 5.501798 3.770213 2.072749 2.340052 0.000000 21 C 6.665845 4.476531 2.918745 3.800121 2.745239 22 C 7.689357 5.635641 3.839328 4.564926 2.989037 23 C 8.992842 6.839053 4.829411 5.518408 4.185672 24 C 9.372211 7.066047 5.055859 5.793711 4.967063 25 C 8.586593 6.213592 4.427469 5.241525 4.855080 26 C 7.213402 4.864071 3.322721 4.227104 3.862349 27 H 6.712628 4.347125 3.237906 4.147515 4.257409 28 H 9.155760 6.755252 5.077433 5.861101 5.788121 29 N 10.810037 8.475900 6.381172 7.058411 6.314914 30 O 11.575639 9.305627 7.126455 7.745330 6.753589 31 O 11.298401 8.907311 6.892241 7.574839 7.143855 32 H 9.820243 7.749018 5.688716 6.295344 4.778647 33 H 7.598247 5.776379 4.137398 4.748366 2.736917 34 H 5.346424 3.714681 3.321230 4.060493 2.487325 35 H 4.755256 2.665979 2.613672 3.494516 3.045909 21 22 23 24 25 21 C 0.000000 22 C 1.400331 0.000000 23 C 2.426656 1.385088 0.000000 24 C 2.778507 2.388503 1.391400 0.000000 25 C 2.425686 2.786049 2.428976 1.390636 0.000000 26 C 1.398506 2.406226 2.786940 2.389171 1.386116 27 H 2.150566 3.389844 3.869733 3.370017 2.135121 28 H 3.409044 3.866047 3.402588 2.146384 1.080098 29 N 4.239545 3.723989 2.460072 1.461038 2.459803 30 O 4.943576 4.109833 2.726224 2.313979 3.562565 31 O 4.943776 4.701678 3.563133 2.314182 2.726813 32 H 3.410248 2.152837 1.080066 2.147196 3.402529 33 H 2.154014 1.083525 2.133330 3.369366 3.869532 34 H 2.137665 2.708483 4.054763 4.765071 4.495641 35 H 2.145083 3.399793 4.555610 4.779333 4.015765 26 27 28 29 30 26 C 0.000000 27 H 1.082798 0.000000 28 H 2.153578 2.473756 0.000000 29 N 3.724930 4.592452 2.666846 0.000000 30 O 4.702185 5.655938 3.888502 1.230286 0.000000 31 O 4.111469 4.765420 2.416944 1.230242 2.165525 32 H 3.866901 4.949672 4.286099 2.667218 2.416444 33 H 3.390956 4.289533 4.949495 4.590980 4.762611 34 H 3.327006 3.631354 5.427392 6.199703 6.738806 35 H 2.640430 2.412327 4.709977 6.215080 7.026069 31 32 33 34 35 31 O 0.000000 32 H 3.888904 0.000000 33 H 5.655086 2.471158 0.000000 34 H 6.983778 4.774940 2.555723 0.000000 35 H 6.726439 5.508777 3.741699 1.761118 0.000000 Stoichiometry C15H15NO4 Framework group C1[X(C15H15NO4)] Deg. of freedom 99 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 0.115125 -0.141901 -0.674871 2 6 0 -0.660417 0.106799 0.632179 3 6 0 -2.156305 0.171005 0.401571 4 6 0 -2.901845 -0.977662 0.145040 5 6 0 -4.273728 -0.918351 -0.088874 6 6 0 -4.923737 0.317352 -0.072254 7 6 0 -4.188637 1.477827 0.185804 8 6 0 -2.824959 1.398235 0.421777 9 1 0 -2.271079 2.307911 0.627889 10 1 0 -4.702194 2.431371 0.205564 11 8 0 -6.259431 0.490931 -0.288247 12 6 0 -7.058853 -0.661558 -0.556624 13 1 0 -6.727046 -1.168872 -1.465846 14 1 0 -7.037661 -1.360660 0.282984 15 1 0 -8.072227 -0.293109 -0.696157 16 1 0 -4.817849 -1.832404 -0.279997 17 1 0 -2.411631 -1.944046 0.134685 18 8 0 -0.293271 -0.947915 1.533228 19 1 0 -0.777691 -0.820755 2.358413 20 1 0 -0.334615 1.066894 1.048334 21 6 0 1.612090 -0.089098 -0.504199 22 6 0 2.271193 1.143122 -0.413957 23 6 0 3.644056 1.211616 -0.243595 24 6 0 4.367637 0.025651 -0.166718 25 6 0 3.746504 -1.215150 -0.258778 26 6 0 2.371385 -1.260983 -0.426893 27 1 0 1.879780 -2.222935 -0.500541 28 1 0 4.333035 -2.120199 -0.199794 29 7 0 5.816662 0.085881 0.010289 30 8 0 6.349603 1.191806 0.090945 31 8 0 6.442221 -0.971654 0.071868 32 1 0 4.152707 2.162041 -0.176436 33 1 0 1.702757 2.062911 -0.483913 34 1 0 -0.198372 0.617701 -1.394297 35 1 0 -0.184563 -1.113788 -1.072909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5344639 0.1001872 0.0969603 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 670 symmetry adapted cartesian basis functions of A symmetry. There are 630 symmetry adapted basis functions of A symmetry. 630 basis functions, 960 primitive gaussians, 670 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1407.4177012133 Hartrees. NAtoms= 35 NActive= 35 NUniq= 35 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= 35. 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= 630 RedAO= T EigKep= 1.03D-06 NBF= 630 NBsUse= 629 1.00D-06 EigRej= 9.17D-07 NBFU= 629 Initial guess from the checkpoint file: "/scratch/webmo-1704971/238651/Gau-121546.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= 22113675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1660 423. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1636 1440. Error on total polarization charges = 0.01885 SCF Done: E(RB3LYP) = -936.472304097 A.U. after 1 cycles NFock= 1 Conv=0.68D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 629 NBasis= 630 NAE= 72 NBE= 72 NFC= 0 NFV= 0 NROrb= 629 NOA= 72 NOB= 72 NVA= 557 NVB= 557 **** Warning!!: The largest alpha MO coefficient is 0.18867202D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 36 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=11111111111111111111111111111111111 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 4.01D-14 1.00D-09 XBig12= 3.72D+02 1.09D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 4.01D-14 1.00D-09 XBig12= 1.23D+02 5.04D+00. 105 vectors produced by pass 2 Test12= 4.01D-14 1.00D-09 XBig12= 1.44D+00 1.57D-01. 105 vectors produced by pass 3 Test12= 4.01D-14 1.00D-09 XBig12= 6.24D-03 5.93D-03. 105 vectors produced by pass 4 Test12= 4.01D-14 1.00D-09 XBig12= 1.41D-05 3.93D-04. 101 vectors produced by pass 5 Test12= 4.01D-14 1.00D-09 XBig12= 2.16D-08 1.41D-05. 41 vectors produced by pass 6 Test12= 4.01D-14 1.00D-09 XBig12= 2.91D-11 4.92D-07. 3 vectors produced by pass 7 Test12= 4.01D-14 1.00D-09 XBig12= 4.09D-14 2.10D-08. 1 vectors produced by pass 8 Test12= 4.01D-14 1.00D-09 XBig12= 6.17D-17 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.04D-14 Solved reduced A of dimension 671 with 108 vectors. Isotropic polarizability for W= 0.000000 287.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17221 -19.17218 -19.16261 -19.13425 -14.56639 Alpha occ. eigenvalues -- -10.24155 -10.24133 -10.23823 -10.22246 -10.20859 Alpha occ. eigenvalues -- -10.20389 -10.20363 -10.19409 -10.19347 -10.18446 Alpha occ. eigenvalues -- -10.18199 -10.18149 -10.18040 -10.17873 -10.17663 Alpha occ. eigenvalues -- -1.24562 -1.07460 -1.07068 -1.03483 -0.90001 Alpha occ. eigenvalues -- -0.86745 -0.83240 -0.78883 -0.77707 -0.76213 Alpha occ. eigenvalues -- -0.75499 -0.71513 -0.68727 -0.64089 -0.63625 Alpha occ. eigenvalues -- -0.62034 -0.59733 -0.58717 -0.57612 -0.55105 Alpha occ. eigenvalues -- -0.54618 -0.53810 -0.52898 -0.51027 -0.48992 Alpha occ. eigenvalues -- -0.48770 -0.47455 -0.46929 -0.46342 -0.45482 Alpha occ. eigenvalues -- -0.44951 -0.43443 -0.43276 -0.42129 -0.40537 Alpha occ. eigenvalues -- -0.40371 -0.38964 -0.38525 -0.37774 -0.36858 Alpha occ. eigenvalues -- -0.36526 -0.34736 -0.33592 -0.33514 -0.33440 Alpha occ. eigenvalues -- -0.33037 -0.31372 -0.29560 -0.28179 -0.27865 Alpha occ. eigenvalues -- -0.26683 -0.23130 Alpha virt. eigenvalues -- -0.11046 -0.03588 -0.02453 -0.01869 -0.00706 Alpha virt. eigenvalues -- -0.00115 0.00757 0.01432 0.01832 0.02247 Alpha virt. eigenvalues -- 0.02576 0.03112 0.03859 0.03975 0.04545 Alpha virt. eigenvalues -- 0.04754 0.05664 0.05907 0.06296 0.06354 Alpha virt. eigenvalues -- 0.07319 0.08218 0.08418 0.08852 0.08935 Alpha virt. eigenvalues -- 0.09592 0.10308 0.10704 0.10943 0.11320 Alpha virt. eigenvalues -- 0.11544 0.11918 0.12367 0.12540 0.12858 Alpha virt. eigenvalues -- 0.13329 0.13718 0.13963 0.14160 0.14510 Alpha virt. eigenvalues -- 0.14785 0.15167 0.15241 0.15479 0.16048 Alpha virt. eigenvalues -- 0.16561 0.16708 0.17014 0.17280 0.17666 Alpha virt. eigenvalues -- 0.17832 0.18375 0.18736 0.18986 0.19051 Alpha virt. eigenvalues -- 0.19624 0.20011 0.20039 0.20311 0.20405 Alpha virt. eigenvalues -- 0.20567 0.20936 0.21421 0.21442 0.21811 Alpha virt. eigenvalues -- 0.22480 0.22525 0.22751 0.22858 0.23222 Alpha virt. eigenvalues -- 0.23575 0.24000 0.24282 0.24467 0.24925 Alpha virt. eigenvalues -- 0.25295 0.25811 0.26058 0.26579 0.26738 Alpha virt. eigenvalues -- 0.26859 0.27257 0.27993 0.28038 0.28099 Alpha virt. eigenvalues -- 0.28522 0.28882 0.28965 0.29277 0.29614 Alpha virt. eigenvalues -- 0.30146 0.30791 0.31052 0.31722 0.31960 Alpha virt. eigenvalues -- 0.32406 0.32743 0.32953 0.33545 0.34040 Alpha virt. eigenvalues -- 0.34394 0.34516 0.35212 0.36073 0.36343 Alpha virt. eigenvalues -- 0.36884 0.37724 0.38167 0.38863 0.39038 Alpha virt. eigenvalues -- 0.39450 0.39745 0.41486 0.41839 0.42500 Alpha virt. eigenvalues -- 0.43377 0.43764 0.44453 0.45061 0.46744 Alpha virt. eigenvalues -- 0.48803 0.49195 0.49568 0.50592 0.50843 Alpha virt. eigenvalues -- 0.51265 0.51619 0.51885 0.52419 0.52798 Alpha virt. eigenvalues -- 0.52939 0.53408 0.53900 0.54462 0.55454 Alpha virt. eigenvalues -- 0.56037 0.56876 0.56910 0.57955 0.58900 Alpha virt. eigenvalues -- 0.59435 0.60088 0.60435 0.61192 0.61424 Alpha virt. eigenvalues -- 0.61685 0.61864 0.62359 0.62676 0.63618 Alpha virt. eigenvalues -- 0.64151 0.64239 0.64883 0.65678 0.66372 Alpha virt. eigenvalues -- 0.66910 0.67297 0.67615 0.67964 0.68150 Alpha virt. eigenvalues -- 0.68741 0.68989 0.69501 0.69861 0.70185 Alpha virt. eigenvalues -- 0.70840 0.71617 0.72077 0.72253 0.72961 Alpha virt. eigenvalues -- 0.73298 0.73881 0.74529 0.74976 0.75530 Alpha virt. eigenvalues -- 0.75990 0.76858 0.77871 0.78079 0.79023 Alpha virt. eigenvalues -- 0.79161 0.79663 0.80163 0.81285 0.81481 Alpha virt. eigenvalues -- 0.81884 0.82197 0.83268 0.83477 0.83997 Alpha virt. eigenvalues -- 0.84163 0.84573 0.84969 0.85304 0.86147 Alpha virt. eigenvalues -- 0.86723 0.87907 0.88038 0.89038 0.90167 Alpha virt. eigenvalues -- 0.90918 0.92003 0.93625 0.94043 0.94384 Alpha virt. eigenvalues -- 0.96193 0.97955 0.98193 0.99290 1.00964 Alpha virt. eigenvalues -- 1.01473 1.02170 1.02402 1.02947 1.04322 Alpha virt. eigenvalues -- 1.05149 1.06348 1.06598 1.07209 1.07983 Alpha virt. eigenvalues -- 1.09066 1.09395 1.11558 1.11852 1.12030 Alpha virt. eigenvalues -- 1.13251 1.13787 1.14342 1.15321 1.16004 Alpha virt. eigenvalues -- 1.16681 1.17158 1.18544 1.19445 1.19676 Alpha virt. eigenvalues -- 1.20216 1.20510 1.21031 1.21492 1.22226 Alpha virt. eigenvalues -- 1.23494 1.24532 1.25227 1.26278 1.26680 Alpha virt. eigenvalues -- 1.27777 1.28537 1.29638 1.30579 1.31570 Alpha virt. eigenvalues -- 1.32285 1.32859 1.34340 1.34950 1.35191 Alpha virt. eigenvalues -- 1.35967 1.36385 1.36695 1.37106 1.38072 Alpha virt. eigenvalues -- 1.38874 1.40034 1.41376 1.42013 1.43762 Alpha virt. eigenvalues -- 1.44196 1.46319 1.46465 1.47076 1.48178 Alpha virt. eigenvalues -- 1.50416 1.50614 1.51995 1.53016 1.53537 Alpha virt. eigenvalues -- 1.54983 1.56487 1.57049 1.57594 1.60086 Alpha virt. eigenvalues -- 1.61127 1.61834 1.62790 1.63668 1.64115 Alpha virt. eigenvalues -- 1.64781 1.66487 1.67263 1.69412 1.69613 Alpha virt. eigenvalues -- 1.70305 1.72293 1.72896 1.73339 1.74947 Alpha virt. eigenvalues -- 1.75660 1.76295 1.77539 1.77891 1.79085 Alpha virt. eigenvalues -- 1.80472 1.83003 1.83518 1.84583 1.85218 Alpha virt. eigenvalues -- 1.85866 1.87255 1.88724 1.89153 1.91002 Alpha virt. eigenvalues -- 1.92242 1.94071 1.94832 1.96887 1.99254 Alpha virt. eigenvalues -- 2.00527 2.01221 2.03524 2.04684 2.07604 Alpha virt. eigenvalues -- 2.10541 2.13852 2.15418 2.16735 2.17576 Alpha virt. eigenvalues -- 2.18718 2.19489 2.21741 2.22410 2.24072 Alpha virt. eigenvalues -- 2.24941 2.28355 2.28895 2.30934 2.32640 Alpha virt. eigenvalues -- 2.33867 2.35979 2.36597 2.37799 2.38695 Alpha virt. eigenvalues -- 2.39393 2.40365 2.42884 2.44721 2.45308 Alpha virt. eigenvalues -- 2.49714 2.50924 2.52076 2.54420 2.58654 Alpha virt. eigenvalues -- 2.60543 2.62579 2.63177 2.63480 2.64933 Alpha virt. eigenvalues -- 2.65598 2.66891 2.68060 2.69265 2.71742 Alpha virt. eigenvalues -- 2.73422 2.75388 2.76724 2.77617 2.78280 Alpha virt. eigenvalues -- 2.79032 2.79546 2.81508 2.82169 2.82798 Alpha virt. eigenvalues -- 2.83757 2.84796 2.86394 2.87020 2.88562 Alpha virt. eigenvalues -- 2.90170 2.90326 2.90436 2.92268 2.94903 Alpha virt. eigenvalues -- 2.97227 2.98042 2.99619 3.00640 3.04576 Alpha virt. eigenvalues -- 3.05904 3.06293 3.07795 3.09415 3.10624 Alpha virt. eigenvalues -- 3.11599 3.12157 3.12740 3.13428 3.14171 Alpha virt. eigenvalues -- 3.14596 3.15346 3.18755 3.19559 3.20924 Alpha virt. eigenvalues -- 3.22705 3.24818 3.27180 3.27851 3.28805 Alpha virt. eigenvalues -- 3.29366 3.31004 3.31519 3.32534 3.33591 Alpha virt. eigenvalues -- 3.35337 3.35594 3.36971 3.38009 3.39067 Alpha virt. eigenvalues -- 3.39550 3.40583 3.41206 3.41804 3.43223 Alpha virt. eigenvalues -- 3.44108 3.45242 3.46392 3.48063 3.48389 Alpha virt. eigenvalues -- 3.49260 3.50234 3.53166 3.54318 3.55115 Alpha virt. eigenvalues -- 3.56009 3.56419 3.57211 3.57938 3.58136 Alpha virt. eigenvalues -- 3.58568 3.58863 3.60346 3.60711 3.61701 Alpha virt. eigenvalues -- 3.62400 3.63596 3.64865 3.66061 3.66972 Alpha virt. eigenvalues -- 3.68100 3.69371 3.70026 3.71300 3.73998 Alpha virt. eigenvalues -- 3.74878 3.77502 3.78083 3.78496 3.78721 Alpha virt. eigenvalues -- 3.79640 3.81113 3.81990 3.82424 3.84201 Alpha virt. eigenvalues -- 3.85731 3.88076 3.88668 3.91464 3.92601 Alpha virt. eigenvalues -- 3.93322 3.94739 3.95520 3.96721 3.97995 Alpha virt. eigenvalues -- 3.99834 4.00853 4.03189 4.03852 4.04730 Alpha virt. eigenvalues -- 4.10809 4.11353 4.13309 4.16174 4.17548 Alpha virt. eigenvalues -- 4.19454 4.23554 4.25418 4.29839 4.31373 Alpha virt. eigenvalues -- 4.34808 4.41011 4.44651 4.47763 4.54536 Alpha virt. eigenvalues -- 4.56249 4.65128 4.67471 4.68323 4.80520 Alpha virt. eigenvalues -- 4.81039 4.82431 4.82765 4.84306 4.88649 Alpha virt. eigenvalues -- 5.00070 5.01164 5.03337 5.03591 5.06722 Alpha virt. eigenvalues -- 5.10427 5.16049 5.26915 5.29382 5.48506 Alpha virt. eigenvalues -- 5.48923 5.49896 5.50937 5.80870 5.88890 Alpha virt. eigenvalues -- 5.98411 6.32006 6.71275 6.72927 6.80036 Alpha virt. eigenvalues -- 6.83003 6.90815 6.91533 6.94550 6.97819 Alpha virt. eigenvalues -- 7.02754 7.03062 7.03884 7.07691 7.08028 Alpha virt. eigenvalues -- 7.15299 7.20821 7.24763 7.28199 7.36580 Alpha virt. eigenvalues -- 7.44244 7.51394 23.66439 23.70747 23.90742 Alpha virt. eigenvalues -- 23.97525 23.99224 24.02694 24.03627 24.05103 Alpha virt. eigenvalues -- 24.06985 24.12072 24.12801 24.14797 24.15569 Alpha virt. eigenvalues -- 24.16774 24.21417 35.54795 49.93421 50.00789 Alpha virt. eigenvalues -- 50.04584 50.05080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 14.001058 -1.616172 1.507155 0.010084 -0.203342 -0.088471 2 C -1.616172 11.262281 -4.239111 -2.477407 -0.280260 -0.481840 3 C 1.507155 -4.239111 11.639224 1.996378 -0.691162 -1.248485 4 C 0.010084 -2.477407 1.996378 8.428811 -0.266545 -0.189196 5 C -0.203342 -0.280260 -0.691162 -0.266545 8.814547 0.199929 6 C -0.088471 -0.481840 -1.248485 -0.189196 0.199929 7.158404 7 C 0.117895 0.105673 0.082550 -1.322681 0.085812 -0.372836 8 C -0.390922 2.038131 -2.571407 -0.511747 -1.931854 0.509686 9 H 0.002063 -0.018571 -0.085380 0.021202 -0.012685 0.023432 10 H -0.000145 0.007920 0.020307 -0.011612 0.023800 -0.103277 11 O -0.000505 0.000478 -0.065007 0.102001 0.003356 0.483747 12 C -0.000691 -0.004265 -0.007834 -0.070427 -0.190688 -0.068568 13 H 0.000028 -0.000972 0.000595 0.014158 0.013923 -0.040088 14 H -0.000020 0.000646 0.001592 -0.006384 0.029551 -0.034922 15 H -0.000001 -0.000036 -0.000955 0.002697 -0.001585 0.013663 16 H 0.000359 0.003964 0.049449 0.016938 0.438051 -0.148819 17 H 0.000256 0.009689 -0.054470 0.443750 -0.093932 0.009082 18 O -0.203290 0.390423 -0.353287 0.056529 0.121939 0.019835 19 H -0.002413 -0.052578 0.091018 0.011038 -0.020533 0.009901 20 H -0.053427 0.408339 -0.131829 0.022051 0.003489 0.006842 21 C -6.366609 0.884455 -0.875087 0.257481 0.314714 0.040284 22 C -0.193383 0.180500 -0.223858 -0.015594 0.035525 -0.010983 23 C -0.231812 0.029051 0.064918 -0.022663 -0.003546 -0.002209 24 C -1.038780 0.032410 -0.036072 0.003392 0.002359 -0.000142 25 C -0.357196 -0.052204 0.104854 0.029238 -0.006961 0.004401 26 C 0.864447 -0.006782 0.078975 -0.104822 -0.074610 0.001718 27 H -0.013389 0.001915 -0.003716 0.000996 0.000712 -0.000025 28 H 0.003637 -0.000026 -0.000055 -0.000024 -0.000001 0.000000 29 N -0.001963 -0.000722 -0.000263 -0.000292 -0.000029 -0.000002 30 O 0.011760 0.000208 0.000057 -0.000009 -0.000000 0.000000 31 O 0.012242 0.000233 0.000003 -0.000013 -0.000001 -0.000000 32 H 0.002681 0.000530 -0.000468 0.000000 0.000002 -0.000000 33 H 0.000347 0.004307 -0.004384 -0.001699 -0.000382 0.000090 34 H 0.474534 -0.081946 0.013553 0.022660 0.001748 0.001352 35 H 0.483614 -0.085179 0.021925 0.030884 0.005811 0.004690 7 8 9 10 11 12 1 C 0.117895 -0.390922 0.002063 -0.000145 -0.000505 -0.000691 2 C 0.105673 2.038131 -0.018571 0.007920 0.000478 -0.004265 3 C 0.082550 -2.571407 -0.085380 0.020307 -0.065007 -0.007834 4 C -1.322681 -0.511747 0.021202 -0.011612 0.102001 -0.070427 5 C 0.085812 -1.931854 -0.012685 0.023800 0.003356 -0.190688 6 C -0.372836 0.509686 0.023432 -0.103277 0.483747 -0.068568 7 C 8.819641 -1.225509 -0.068482 0.478111 -0.638115 0.153684 8 C -1.225509 9.828585 0.477673 -0.070320 0.058542 0.047403 9 H -0.068482 0.477673 0.557147 -0.005823 -0.000726 -0.000078 10 H 0.478111 -0.070320 -0.005823 0.548356 0.007476 -0.001515 11 O -0.638115 0.058542 -0.000726 0.007476 8.466058 0.190193 12 C 0.153684 0.047403 -0.000078 -0.001515 0.190193 4.893815 13 H 0.007722 -0.002975 -0.000002 0.000076 -0.032586 0.417115 14 H 0.005163 -0.002449 -0.000001 0.000079 -0.033393 0.415865 15 H -0.005590 0.001028 -0.000000 -0.000039 -0.045631 0.407433 16 H 0.014266 -0.016734 0.000102 -0.000323 -0.007162 -0.005257 17 H -0.021496 0.056008 -0.000449 0.000091 -0.000501 0.000196 18 O -0.013162 -0.004275 0.000147 0.000024 -0.000046 -0.000043 19 H -0.017608 0.015159 0.000272 0.000003 -0.000009 0.000025 20 H 0.027469 0.038571 0.006926 -0.000048 -0.000015 -0.000025 21 C -0.022649 -0.042260 -0.002183 -0.000145 -0.000133 0.000047 22 C 0.040191 0.019619 -0.001885 0.000018 -0.000001 -0.000057 23 C 0.002710 -0.006270 0.000814 0.000007 -0.000005 -0.000008 24 C 0.002128 -0.000477 -0.000086 -0.000000 0.000000 -0.000000 25 C -0.011406 -0.008370 0.000072 0.000002 -0.000003 0.000007 26 C -0.006761 0.050556 -0.000582 0.000005 -0.000029 0.000021 27 H -0.000080 -0.001340 0.000001 0.000000 0.000000 0.000000 28 H -0.000001 0.000004 0.000000 0.000000 -0.000000 -0.000000 29 N 0.000003 0.000143 0.000000 -0.000000 0.000000 -0.000000 30 O -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 31 O 0.000000 0.000004 -0.000000 0.000000 -0.000000 0.000000 32 H 0.000010 0.000079 0.000000 0.000000 0.000000 -0.000000 33 H -0.000727 0.002150 0.000077 0.000000 -0.000000 0.000000 34 H -0.004780 -0.007142 0.000549 0.000003 -0.000001 -0.000011 35 H -0.005283 -0.005583 0.000072 0.000002 -0.000005 0.000047 13 14 15 16 17 18 1 C 0.000028 -0.000020 -0.000001 0.000359 0.000256 -0.203290 2 C -0.000972 0.000646 -0.000036 0.003964 0.009689 0.390423 3 C 0.000595 0.001592 -0.000955 0.049449 -0.054470 -0.353287 4 C 0.014158 -0.006384 0.002697 0.016938 0.443750 0.056529 5 C 0.013923 0.029551 -0.001585 0.438051 -0.093932 0.121939 6 C -0.040088 -0.034922 0.013663 -0.148819 0.009082 0.019835 7 C 0.007722 0.005163 -0.005590 0.014266 -0.021496 -0.013162 8 C -0.002975 -0.002449 0.001028 -0.016734 0.056008 -0.004275 9 H -0.000002 -0.000001 -0.000000 0.000102 -0.000449 0.000147 10 H 0.000076 0.000079 -0.000039 -0.000323 0.000091 0.000024 11 O -0.032586 -0.033393 -0.045631 -0.007162 -0.000501 -0.000046 12 C 0.417115 0.415865 0.407433 -0.005257 0.000196 -0.000043 13 H 0.547662 -0.044773 -0.025468 -0.001774 0.000061 -0.000002 14 H -0.044773 0.548472 -0.025297 -0.001314 0.000022 0.000004 15 H -0.025468 -0.025297 0.531362 0.000295 -0.000002 0.000000 16 H -0.001774 -0.001314 0.000295 0.549423 -0.005714 0.000182 17 H 0.000061 0.000022 -0.000002 -0.005714 0.546185 0.001126 18 O -0.000002 0.000004 0.000000 0.000182 0.001126 8.122356 19 H 0.000000 -0.000001 -0.000000 0.000021 -0.000819 0.236992 20 H -0.000000 0.000000 0.000000 0.000029 -0.000267 -0.052717 21 C -0.000045 0.000036 -0.000001 -0.000492 -0.009296 0.106636 22 C -0.000002 0.000001 -0.000000 -0.000027 -0.003010 -0.008837 23 C 0.000000 -0.000000 -0.000000 0.000002 -0.000150 0.000754 24 C -0.000000 0.000000 -0.000000 -0.000001 0.000095 0.007545 25 C 0.000000 -0.000000 0.000000 0.000008 0.000333 -0.045993 26 C 0.000007 -0.000005 0.000000 0.000033 0.005475 0.067319 27 H 0.000000 -0.000000 -0.000000 0.000000 0.000034 -0.001236 28 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000016 29 N 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 30 O -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000006 31 O 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000011 32 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 33 H -0.000000 0.000000 0.000000 0.000000 0.000002 -0.000323 34 H -0.000000 0.000000 -0.000000 0.000003 0.000115 0.009434 35 H -0.000000 0.000000 -0.000000 0.000031 0.001113 -0.002552 19 20 21 22 23 24 1 C -0.002413 -0.053427 -6.366609 -0.193383 -0.231812 -1.038780 2 C -0.052578 0.408339 0.884455 0.180500 0.029051 0.032410 3 C 0.091018 -0.131829 -0.875087 -0.223858 0.064918 -0.036072 4 C 0.011038 0.022051 0.257481 -0.015594 -0.022663 0.003392 5 C -0.020533 0.003489 0.314714 0.035525 -0.003546 0.002359 6 C 0.009901 0.006842 0.040284 -0.010983 -0.002209 -0.000142 7 C -0.017608 0.027469 -0.022649 0.040191 0.002710 0.002128 8 C 0.015159 0.038571 -0.042260 0.019619 -0.006270 -0.000477 9 H 0.000272 0.006926 -0.002183 -0.001885 0.000814 -0.000086 10 H 0.000003 -0.000048 -0.000145 0.000018 0.000007 -0.000000 11 O -0.000009 -0.000015 -0.000133 -0.000001 -0.000005 0.000000 12 C 0.000025 -0.000025 0.000047 -0.000057 -0.000008 -0.000000 13 H 0.000000 -0.000000 -0.000045 -0.000002 0.000000 -0.000000 14 H -0.000001 0.000000 0.000036 0.000001 -0.000000 0.000000 15 H -0.000000 0.000000 -0.000001 -0.000000 -0.000000 -0.000000 16 H 0.000021 0.000029 -0.000492 -0.000027 0.000002 -0.000001 17 H -0.000819 -0.000267 -0.009296 -0.003010 -0.000150 0.000095 18 O 0.236992 -0.052717 0.106636 -0.008837 0.000754 0.007545 19 H 0.436934 -0.002684 -0.005254 -0.000638 0.002848 -0.001532 20 H -0.002684 0.612904 0.012727 0.020148 -0.005660 -0.001379 21 C -0.005254 0.012727 12.816973 -0.252788 0.395217 -1.497904 22 C -0.000638 0.020148 -0.252788 10.948922 -1.388733 -0.261091 23 C 0.002848 -0.005660 0.395217 -1.388733 10.432667 -0.556687 24 C -0.001532 -0.001379 -1.497904 -0.261091 -0.556687 10.547955 25 C 0.007415 0.005528 0.720500 -1.810274 -1.305423 -0.721375 26 C -0.014238 -0.027322 -1.502474 -1.019496 -1.694913 -0.134224 27 H 0.000063 0.000024 -0.092192 0.015358 -0.004621 0.036043 28 H 0.000000 -0.000000 0.027470 -0.016558 0.007582 -0.109373 29 N -0.000002 -0.000000 -0.062561 0.092504 -0.119633 0.083956 30 O 0.000000 0.000000 0.069221 0.049459 0.285970 -0.525852 31 O -0.000000 -0.000000 0.069208 -0.000262 0.061277 -0.513491 32 H 0.000000 0.000034 0.027863 -0.057314 0.499813 -0.109848 33 H 0.000022 0.000827 -0.057788 0.420738 -0.074027 0.026898 34 H -0.000381 -0.003189 -0.064829 -0.099885 0.007722 -0.001117 35 H 0.000491 0.007850 -0.119578 0.044272 -0.003295 -0.000775 25 26 27 28 29 30 1 C -0.357196 0.864447 -0.013389 0.003637 -0.001963 0.011760 2 C -0.052204 -0.006782 0.001915 -0.000026 -0.000722 0.000208 3 C 0.104854 0.078975 -0.003716 -0.000055 -0.000263 0.000057 4 C 0.029238 -0.104822 0.000996 -0.000024 -0.000292 -0.000009 5 C -0.006961 -0.074610 0.000712 -0.000001 -0.000029 -0.000000 6 C 0.004401 0.001718 -0.000025 0.000000 -0.000002 0.000000 7 C -0.011406 -0.006761 -0.000080 -0.000001 0.000003 -0.000000 8 C -0.008370 0.050556 -0.001340 0.000004 0.000143 0.000000 9 H 0.000072 -0.000582 0.000001 0.000000 0.000000 -0.000000 10 H 0.000002 0.000005 0.000000 0.000000 -0.000000 0.000000 11 O -0.000003 -0.000029 0.000000 -0.000000 0.000000 -0.000000 12 C 0.000007 0.000021 0.000000 -0.000000 -0.000000 0.000000 13 H 0.000000 0.000007 0.000000 0.000000 0.000000 -0.000000 14 H -0.000000 -0.000005 -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 0.000033 0.000000 0.000000 0.000000 -0.000000 17 H 0.000333 0.005475 0.000034 0.000000 -0.000000 -0.000000 18 O -0.045993 0.067319 -0.001236 0.000016 0.000000 -0.000006 19 H 0.007415 -0.014238 0.000063 0.000000 -0.000002 0.000000 20 H 0.005528 -0.027322 0.000024 -0.000000 -0.000000 0.000000 21 C 0.720500 -1.502474 -0.092192 0.027470 -0.062561 0.069221 22 C -1.810274 -1.019496 0.015358 -0.016558 0.092504 0.049459 23 C -1.305423 -1.694913 -0.004621 0.007582 -0.119633 0.285970 24 C -0.721375 -0.134224 0.036043 -0.109373 0.083956 -0.525852 25 C 10.671171 -1.640906 -0.048282 0.504999 -0.086012 0.053481 26 C -1.640906 11.202808 0.451781 -0.062976 0.081899 0.000979 27 H -0.048282 0.451781 0.541836 -0.004974 -0.000658 0.000055 28 H 0.504999 -0.062976 -0.004974 0.511199 -0.009518 0.000008 29 N -0.086012 0.081899 -0.000658 -0.009518 6.208336 0.433707 30 O 0.053481 0.000979 0.000055 0.000008 0.433707 7.884617 31 O 0.270929 0.046289 0.000196 0.002013 0.431135 -0.069442 32 H 0.007673 -0.016603 0.000080 -0.000288 -0.009212 0.001947 33 H -0.008653 0.039273 -0.000336 0.000079 -0.000696 0.000198 34 H 0.001032 0.065450 0.000080 0.000017 -0.000015 -0.000000 35 H 0.016469 -0.055482 0.004729 -0.000046 -0.000030 0.000002 31 32 33 34 35 1 C 0.012242 0.002681 0.000347 0.474534 0.483614 2 C 0.000233 0.000530 0.004307 -0.081946 -0.085179 3 C 0.000003 -0.000468 -0.004384 0.013553 0.021925 4 C -0.000013 0.000000 -0.001699 0.022660 0.030884 5 C -0.000001 0.000002 -0.000382 0.001748 0.005811 6 C -0.000000 -0.000000 0.000090 0.001352 0.004690 7 C 0.000000 0.000010 -0.000727 -0.004780 -0.005283 8 C 0.000004 0.000079 0.002150 -0.007142 -0.005583 9 H -0.000000 0.000000 0.000077 0.000549 0.000072 10 H 0.000000 0.000000 0.000000 0.000003 0.000002 11 O -0.000000 0.000000 -0.000000 -0.000001 -0.000005 12 C 0.000000 -0.000000 0.000000 -0.000011 0.000047 13 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 14 H -0.000000 -0.000000 0.000000 0.000000 0.000000 15 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 16 H -0.000000 0.000000 0.000000 0.000003 0.000031 17 H 0.000000 0.000000 0.000002 0.000115 0.001113 18 O 0.000011 0.000000 -0.000323 0.009434 -0.002552 19 H -0.000000 0.000000 0.000022 -0.000381 0.000491 20 H -0.000000 0.000034 0.000827 -0.003189 0.007850 21 C 0.069208 0.027863 -0.057788 -0.064829 -0.119578 22 C -0.000262 -0.057314 0.420738 -0.099885 0.044272 23 C 0.061277 0.499813 -0.074027 0.007722 -0.003295 24 C -0.513491 -0.109848 0.026898 -0.001117 -0.000775 25 C 0.270929 0.007673 -0.008653 0.001032 0.016469 26 C 0.046289 -0.016603 0.039273 0.065450 -0.055482 27 H 0.000196 0.000080 -0.000336 0.000080 0.004729 28 H 0.002013 -0.000288 0.000079 0.000017 -0.000046 29 N 0.431135 -0.009212 -0.000696 -0.000015 -0.000030 30 O -0.069442 0.001947 0.000198 -0.000000 0.000002 31 O 7.887421 -0.000021 0.000060 0.000001 0.000002 32 H -0.000021 0.511426 -0.004948 -0.000023 0.000022 33 H 0.000060 -0.004948 0.534490 0.002051 -0.000068 34 H 0.000001 -0.000023 0.002051 0.536897 -0.025047 35 H 0.000002 0.000022 -0.000068 -0.025047 0.538073 Mulliken charges: 1 1 C -0.729627 2 C 0.036918 3 C 0.920274 4 C -0.469172 5 C -0.317152 6 C 0.302805 7 C -0.205859 8 C -0.343708 9 H 0.106385 10 H 0.106969 11 O -0.487980 12 C -0.176385 13 H 0.147340 14 H 0.147125 15 H 0.148128 16 H 0.114460 17 H 0.116472 18 O -0.455506 19 H 0.306486 20 H 0.104806 21 C 1.231435 22 C -0.502579 23 C -0.371698 24 C 0.767424 25 C -0.295055 26 C -0.594811 27 H 0.116945 28 H 0.146814 29 N -0.040073 30 O -0.196361 31 O -0.197794 32 H 0.146562 33 H 0.122422 34 H 0.151165 35 H 0.142825 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.435637 2 C 0.141724 3 C 0.920274 4 C -0.352701 5 C -0.202692 6 C 0.302805 7 C -0.098890 8 C -0.237323 11 O -0.487980 12 C 0.266208 18 O -0.149020 21 C 1.231435 22 C -0.380157 23 C -0.225136 24 C 0.767424 25 C -0.148241 26 C -0.477866 29 N -0.040073 30 O -0.196361 31 O -0.197794 APT charges: 1 1 C -0.033819 2 C 0.816253 3 C -0.227368 4 C 0.055419 5 C -0.247594 6 C 0.850660 7 C -0.221947 8 C 0.061677 9 H 0.046175 10 H 0.059355 11 O -1.198462 12 C 0.630680 13 H -0.036119 14 H -0.037107 15 H -0.003289 16 H 0.070842 17 H 0.063549 18 O -0.877164 19 H 0.332403 20 H -0.086709 21 C 0.344735 22 C -0.236615 23 C 0.098563 24 C -0.382433 25 C 0.110200 26 C -0.238075 27 H 0.057810 28 H 0.115453 29 N 1.972560 30 O -0.992773 31 O -0.996111 32 H 0.116826 33 H 0.057004 34 H -0.019367 35 H -0.025213 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.078399 2 C 0.729544 3 C -0.227368 4 C 0.118968 5 C -0.176752 6 C 0.850660 7 C -0.162592 8 C 0.107852 11 O -1.198462 12 C 0.554165 18 O -0.544760 21 C 0.344735 22 C -0.179611 23 C 0.215389 24 C -0.382433 25 C 0.225653 26 C -0.180265 29 N 1.972560 30 O -0.992773 31 O -0.996111 Electronic spatial extent (au): = 10304.5511 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.3420 Y= -0.4962 Z= -0.8054 Tot= 9.3898 Quadrupole moment (field-independent basis, Debye-Ang): XX= -161.5783 YY= -109.4481 ZZ= -116.1768 XY= 10.0440 XZ= -1.4764 YZ= 2.7443 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.5106 YY= 19.6196 ZZ= 12.8910 XY= 10.0440 XZ= -1.4764 YZ= 2.7443 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -581.8809 YYY= 1.4211 ZZZ= 19.5946 XYY= -11.6211 XXY= -85.9000 XXZ= -35.7748 XZZ= 6.1230 YZZ= -3.1092 YYZ= -2.0699 XYZ= -5.9532 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14475.8910 YYYY= -740.7703 ZZZZ= -299.0548 XXXY= 446.2869 XXXZ= 106.4776 YYYX= -13.0613 YYYZ= 6.6844 ZZZX= 12.3543 ZZZY= -16.5868 XXYY= -2198.5049 XXZZ= -2120.5278 YYZZ= -199.0311 XXYZ= 34.3518 YYXZ= -5.7482 ZZXY= 16.5569 N-N= 1.407417701213D+03 E-N=-5.000245094895D+03 KE= 9.327611071168D+02 Exact polarizability: 403.739 1.878 285.786 25.177 5.268 171.724 Approx polarizability: 418.810 -2.318 363.381 28.963 6.931 197.373 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 --- -13.9639 -3.2307 -0.0002 0.0007 0.0008 1.9277 Low frequencies --- 18.5593 25.0645 29.0855 Diagonal vibrational polarizability: 103.8293172 61.3831465 170.5906750 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 -- 18.3783 24.8101 29.0783 Red. masses -- 4.9941 5.1326 5.8004 Frc consts -- 0.0010 0.0019 0.0029 IR Inten -- 0.3374 1.4800 0.0793 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 -0.00 0.00 0.11 -0.06 0.02 -0.00 -0.16 2 6 0.00 -0.10 0.00 0.00 0.14 -0.06 0.03 -0.05 -0.14 3 6 0.01 -0.06 0.01 -0.00 0.08 -0.05 0.02 -0.02 -0.11 4 6 -0.01 -0.02 -0.11 0.07 0.06 -0.16 -0.02 -0.02 -0.03 5 6 -0.01 0.03 -0.11 0.06 -0.01 -0.12 -0.03 0.00 0.05 6 6 0.01 0.04 0.03 -0.02 -0.05 0.05 -0.00 0.01 0.05 7 6 0.03 -0.00 0.15 -0.10 -0.03 0.16 0.04 0.01 -0.06 8 6 0.03 -0.05 0.14 -0.08 0.03 0.12 0.05 -0.01 -0.13 9 1 0.04 -0.08 0.24 -0.14 0.04 0.21 0.08 -0.01 -0.20 10 1 0.04 0.00 0.25 -0.16 -0.07 0.29 0.06 0.02 -0.06 11 8 0.01 0.08 0.04 -0.04 -0.12 0.11 -0.02 0.03 0.14 12 6 -0.01 0.13 -0.08 0.03 -0.15 -0.01 -0.07 0.03 0.30 13 1 -0.01 0.22 -0.14 0.04 -0.02 -0.08 -0.17 -0.04 0.30 14 1 -0.02 0.03 -0.16 0.10 -0.24 -0.09 0.00 0.09 0.34 15 1 -0.00 0.16 -0.05 0.00 -0.20 0.07 -0.07 0.04 0.37 16 1 -0.03 0.06 -0.20 0.12 -0.02 -0.21 -0.06 0.00 0.12 17 1 -0.03 -0.03 -0.22 0.13 0.09 -0.29 -0.04 -0.03 -0.01 18 8 -0.02 -0.14 -0.03 0.04 0.19 -0.02 0.03 -0.08 -0.19 19 1 -0.02 -0.15 -0.02 0.01 0.19 -0.04 0.05 -0.10 -0.18 20 1 0.03 -0.12 0.03 -0.02 0.17 -0.11 0.04 -0.06 -0.11 21 6 0.00 -0.05 -0.01 0.00 0.07 -0.04 0.02 0.00 -0.13 22 6 -0.02 -0.03 -0.15 0.05 0.04 -0.08 0.01 0.00 -0.11 23 6 -0.02 0.01 -0.15 0.05 -0.01 -0.06 -0.00 0.01 -0.03 24 6 -0.00 0.02 -0.00 0.00 -0.03 0.01 -0.00 0.01 0.02 25 6 0.01 0.01 0.14 -0.05 -0.01 0.04 0.01 0.01 -0.02 26 6 0.02 -0.03 0.14 -0.04 0.04 0.01 0.02 0.00 -0.10 27 1 0.03 -0.05 0.25 -0.08 0.06 0.04 0.02 0.00 -0.12 28 1 0.03 0.02 0.26 -0.08 -0.03 0.09 0.01 0.01 0.02 29 7 -0.01 0.07 -0.00 0.00 -0.09 0.04 -0.02 0.02 0.14 30 8 -0.01 0.08 -0.18 0.05 -0.11 -0.00 -0.03 0.02 0.17 31 8 0.00 0.08 0.18 -0.05 -0.11 0.11 -0.02 0.02 0.20 32 1 -0.03 0.02 -0.26 0.09 -0.02 -0.09 -0.01 0.01 0.00 33 1 -0.03 -0.05 -0.26 0.09 0.06 -0.13 0.01 0.00 -0.14 34 1 -0.02 -0.09 0.00 0.03 0.12 -0.06 0.02 0.02 -0.13 35 1 0.02 -0.09 -0.00 -0.02 0.12 -0.06 0.02 0.01 -0.19 4 5 6 A A A Frequencies -- 41.7816 54.7686 62.8625 Red. masses -- 5.6707 5.2200 5.2556 Frc consts -- 0.0058 0.0092 0.0122 IR Inten -- 2.1788 0.3283 4.0544 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.22 -0.02 -0.01 0.11 -0.00 0.06 0.04 0.04 2 6 0.01 0.02 -0.07 0.01 -0.02 0.04 -0.05 -0.02 -0.02 3 6 0.01 0.02 -0.07 0.00 -0.02 0.05 -0.04 -0.00 -0.11 4 6 0.01 0.03 -0.13 0.00 -0.02 0.08 -0.04 0.01 -0.17 5 6 0.01 0.03 -0.09 0.00 -0.02 0.06 -0.04 0.01 -0.15 6 6 -0.01 0.03 0.02 0.01 -0.01 0.00 -0.05 0.00 -0.07 7 6 -0.01 0.02 0.08 0.02 -0.01 -0.01 -0.05 -0.00 -0.05 8 6 -0.00 0.01 0.03 0.01 -0.01 0.01 -0.04 -0.01 -0.07 9 1 -0.01 0.00 0.08 0.01 -0.01 -0.01 -0.05 -0.01 -0.03 10 1 -0.02 0.01 0.16 0.02 -0.01 -0.05 -0.05 -0.01 -0.00 11 8 -0.02 0.03 0.07 0.02 -0.01 -0.03 -0.06 -0.00 0.01 12 6 -0.01 0.04 0.02 0.02 -0.01 -0.05 -0.11 -0.02 0.23 13 1 -0.04 0.11 -0.03 0.06 -0.02 -0.02 -0.27 -0.09 0.22 14 1 0.02 -0.02 -0.03 -0.02 0.01 -0.03 0.04 0.04 0.28 15 1 -0.02 0.04 0.08 0.03 -0.00 -0.09 -0.13 -0.03 0.38 16 1 0.01 0.04 -0.14 0.00 -0.02 0.08 -0.04 0.01 -0.18 17 1 0.02 0.03 -0.21 -0.00 -0.02 0.11 -0.03 0.01 -0.21 18 8 -0.01 0.17 0.11 0.02 -0.10 -0.07 -0.13 -0.06 -0.03 19 1 -0.03 0.30 0.08 0.05 -0.17 -0.04 -0.20 -0.10 -0.07 20 1 0.03 0.09 -0.23 0.01 -0.05 0.12 -0.08 -0.04 0.05 21 6 0.01 -0.16 -0.02 -0.01 0.08 -0.02 0.05 0.03 0.13 22 6 -0.05 -0.12 -0.05 0.04 0.06 -0.21 0.06 0.02 0.11 23 6 -0.05 -0.05 -0.03 0.04 0.03 -0.19 0.07 0.01 0.07 24 6 0.00 -0.02 -0.00 -0.01 0.01 -0.01 0.06 0.01 0.07 25 6 0.06 -0.05 0.01 -0.06 0.03 0.17 0.04 0.01 0.14 26 6 0.06 -0.12 0.01 -0.06 0.06 0.18 0.04 0.02 0.18 27 1 0.11 -0.14 0.03 -0.11 0.07 0.33 0.03 0.03 0.22 28 1 0.11 -0.02 0.03 -0.10 0.01 0.32 0.03 0.01 0.15 29 7 -0.00 0.06 0.02 -0.01 -0.03 0.00 0.08 -0.01 -0.06 30 8 -0.09 0.08 0.25 -0.01 -0.04 0.25 0.10 -0.01 -0.09 31 8 0.08 0.09 -0.20 -0.01 -0.04 -0.23 0.08 -0.01 -0.15 32 1 -0.10 -0.03 -0.04 0.08 0.02 -0.34 0.08 0.01 0.03 33 1 -0.09 -0.15 -0.08 0.08 0.08 -0.37 0.07 0.03 0.09 34 1 0.01 -0.35 -0.17 -0.02 0.18 0.08 0.11 0.06 0.04 35 1 0.03 -0.29 0.15 -0.03 0.15 -0.09 0.09 0.05 -0.02 7 8 9 A A A Frequencies -- 100.3351 140.1230 156.8119 Red. masses -- 4.0377 7.2037 4.7709 Frc consts -- 0.0239 0.0833 0.0691 IR Inten -- 3.1541 3.0528 4.2137 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 -0.05 -0.03 0.00 -0.14 0.01 0.00 -0.09 2 6 -0.02 0.00 -0.09 0.06 0.02 -0.10 0.01 0.00 -0.09 3 6 -0.03 -0.00 -0.09 0.08 0.04 -0.03 -0.02 -0.15 0.00 4 6 -0.06 -0.01 0.05 0.10 0.03 -0.02 -0.06 -0.13 0.02 5 6 -0.08 -0.02 0.15 0.10 0.02 -0.00 -0.08 -0.08 0.03 6 6 -0.07 -0.02 0.12 0.10 0.02 0.01 -0.03 -0.06 -0.00 7 6 -0.04 -0.00 -0.01 0.09 0.03 -0.01 -0.00 -0.10 0.06 8 6 -0.02 0.00 -0.12 0.09 0.04 -0.03 -0.01 -0.14 0.06 9 1 -0.00 0.02 -0.23 0.10 0.04 -0.04 0.01 -0.16 0.09 10 1 -0.03 0.00 -0.05 0.08 0.03 -0.01 0.03 -0.08 0.09 11 8 -0.09 -0.02 0.23 0.10 -0.01 0.05 0.00 0.07 -0.12 12 6 -0.02 0.04 -0.23 0.15 -0.05 0.01 -0.17 0.17 0.01 13 1 0.17 0.30 -0.30 0.17 0.00 -0.01 -0.22 -0.02 0.09 14 1 -0.17 -0.19 -0.42 0.20 -0.07 -0.01 -0.32 0.28 0.11 15 1 -0.00 0.06 -0.31 0.13 -0.10 0.03 -0.11 0.32 -0.09 16 1 -0.10 -0.03 0.26 0.11 0.02 0.00 -0.11 -0.07 0.02 17 1 -0.07 -0.02 0.09 0.12 0.04 -0.03 -0.10 -0.15 -0.00 18 8 -0.04 0.01 -0.07 0.12 -0.00 -0.15 0.23 0.17 0.01 19 1 -0.06 0.01 -0.09 0.18 -0.02 -0.12 0.28 0.21 0.04 20 1 -0.03 0.01 -0.09 0.12 0.01 -0.12 -0.10 0.09 -0.21 21 6 0.04 -0.00 0.02 -0.07 -0.04 -0.02 0.01 0.04 -0.03 22 6 0.04 -0.00 0.04 -0.11 -0.03 0.11 0.01 0.04 0.02 23 6 0.04 -0.00 0.05 -0.14 -0.02 0.23 0.01 0.03 0.07 24 6 0.04 0.00 0.04 -0.14 -0.02 0.21 0.00 0.02 0.07 25 6 0.04 0.00 0.05 -0.12 -0.03 0.22 -0.01 0.03 0.07 26 6 0.04 -0.00 0.04 -0.10 -0.04 0.11 0.00 0.04 0.02 27 1 0.04 -0.00 0.04 -0.10 -0.04 0.08 -0.00 0.04 0.01 28 1 0.04 -0.00 0.06 -0.11 -0.02 0.26 -0.02 0.03 0.08 29 7 0.05 0.00 -0.01 -0.12 0.01 -0.02 0.01 -0.01 0.00 30 8 0.06 0.00 -0.03 -0.13 0.02 -0.15 0.05 -0.03 -0.03 31 8 0.06 0.00 -0.03 -0.09 0.02 -0.15 -0.01 -0.03 -0.04 32 1 0.04 -0.00 0.05 -0.14 -0.02 0.27 0.01 0.03 0.08 33 1 0.04 -0.00 0.03 -0.12 -0.04 0.09 0.02 0.04 0.01 34 1 0.08 -0.01 -0.08 0.01 0.03 -0.13 0.00 -0.02 -0.10 35 1 0.06 -0.01 -0.06 -0.07 0.01 -0.14 0.06 -0.01 -0.08 10 11 12 A A A Frequencies -- 174.2658 222.3898 240.3822 Red. masses -- 4.0890 3.2256 1.4955 Frc consts -- 0.0732 0.0940 0.0509 IR Inten -- 3.3517 2.4145 5.6633 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.08 -0.01 0.15 0.02 -0.01 -0.06 -0.02 2 6 0.01 -0.03 0.08 0.01 0.05 0.05 0.00 -0.02 -0.02 3 6 0.03 -0.09 -0.01 -0.01 0.01 0.06 -0.02 0.01 0.04 4 6 0.04 -0.07 -0.09 -0.00 0.00 0.04 -0.04 0.01 0.06 5 6 0.04 -0.04 -0.12 0.00 -0.01 -0.03 -0.03 0.03 0.02 6 6 0.06 -0.03 -0.05 -0.02 -0.02 -0.04 -0.02 0.03 -0.02 7 6 0.10 -0.04 -0.15 -0.02 -0.01 -0.05 -0.02 0.02 0.01 8 6 0.08 -0.07 -0.13 -0.03 0.00 0.00 -0.02 0.01 0.03 9 1 0.11 -0.08 -0.16 -0.05 0.02 -0.00 -0.02 0.01 0.03 10 1 0.11 -0.03 -0.19 -0.03 -0.02 -0.08 -0.01 0.03 0.01 11 8 0.03 0.01 0.21 -0.03 -0.01 0.01 -0.02 0.00 -0.05 12 6 -0.01 0.09 -0.01 -0.08 0.03 -0.01 0.02 -0.04 -0.01 13 1 -0.20 0.41 -0.26 -0.34 0.26 -0.24 -0.30 0.25 -0.28 14 1 0.17 -0.20 -0.26 0.20 -0.17 -0.19 0.47 -0.26 -0.20 15 1 -0.05 0.12 0.34 -0.13 0.04 0.40 -0.10 -0.14 0.54 16 1 0.02 -0.03 -0.15 0.02 -0.02 -0.07 -0.02 0.03 -0.01 17 1 0.02 -0.08 -0.09 0.00 0.01 0.05 -0.05 0.01 0.08 18 8 0.04 0.04 0.15 0.11 0.01 -0.04 0.02 -0.02 -0.03 19 1 0.03 0.07 0.14 0.16 -0.06 0.00 0.15 0.07 0.04 20 1 -0.05 0.00 0.06 -0.03 0.04 0.10 0.03 -0.02 -0.04 21 6 -0.02 0.06 0.03 -0.00 -0.01 0.02 0.00 -0.01 -0.02 22 6 -0.03 0.06 0.00 0.05 -0.05 0.01 -0.01 -0.00 -0.01 23 6 -0.03 0.06 -0.03 0.05 -0.11 -0.01 -0.01 0.03 0.02 24 6 -0.04 0.04 -0.03 0.02 -0.13 -0.02 0.01 0.04 0.03 25 6 -0.04 0.05 -0.03 -0.02 -0.11 -0.01 0.02 0.04 0.02 26 6 -0.04 0.05 0.00 -0.04 -0.05 0.00 0.03 0.01 -0.01 27 1 -0.05 0.06 0.01 -0.08 -0.03 0.00 0.05 -0.01 -0.01 28 1 -0.04 0.05 -0.04 -0.06 -0.14 -0.02 0.04 0.05 0.03 29 7 -0.05 -0.01 -0.01 0.01 0.00 -0.00 0.02 0.00 0.01 30 8 -0.00 -0.04 0.01 -0.14 0.08 -0.01 0.07 -0.02 -0.00 31 8 -0.11 -0.05 0.00 0.15 0.09 0.03 -0.02 -0.03 -0.01 32 1 -0.02 0.05 -0.04 0.08 -0.14 -0.01 -0.04 0.04 0.02 33 1 -0.04 0.06 0.01 0.09 -0.02 0.02 -0.03 -0.01 -0.02 34 1 -0.08 -0.01 0.10 0.07 0.28 0.12 -0.03 -0.11 -0.07 35 1 0.02 -0.01 0.09 -0.11 0.23 -0.11 0.02 -0.09 0.03 13 14 15 A A A Frequencies -- 269.8271 284.2419 294.3143 Red. masses -- 1.7221 2.5674 6.0615 Frc consts -- 0.0739 0.1222 0.3094 IR Inten -- 68.7818 43.5853 0.0226 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.00 0.03 -0.02 -0.06 0.01 -0.00 2 6 0.00 -0.03 0.03 -0.04 -0.03 -0.04 -0.00 -0.04 0.10 3 6 -0.02 -0.02 0.03 -0.04 -0.11 -0.04 -0.02 -0.02 0.07 4 6 -0.05 0.01 -0.03 -0.10 -0.08 -0.03 -0.03 -0.00 0.00 5 6 -0.05 0.06 -0.06 -0.10 0.05 0.02 -0.02 0.03 -0.06 6 6 -0.04 0.06 -0.03 -0.02 0.09 0.02 -0.02 0.03 -0.04 7 6 -0.01 0.05 -0.05 0.04 0.05 0.02 0.00 0.02 -0.06 8 6 -0.01 -0.00 -0.01 0.03 -0.08 -0.00 -0.01 -0.01 0.02 9 1 0.01 -0.01 -0.01 0.11 -0.13 0.01 -0.00 -0.02 0.02 10 1 0.03 0.07 -0.06 0.12 0.09 0.04 0.03 0.03 -0.08 11 8 -0.07 0.00 0.05 -0.01 0.06 -0.02 -0.04 -0.00 0.06 12 6 0.04 -0.07 0.00 0.18 -0.08 0.02 0.01 -0.03 0.00 13 1 0.25 -0.14 0.12 0.25 -0.02 0.01 0.13 -0.07 0.07 14 1 -0.08 0.02 0.08 0.35 -0.07 0.02 -0.09 0.01 0.04 15 1 0.05 -0.14 -0.23 0.10 -0.28 0.06 0.02 -0.05 -0.15 16 1 -0.05 0.07 -0.07 -0.16 0.09 0.02 -0.02 0.03 -0.09 17 1 -0.09 -0.00 -0.04 -0.18 -0.12 -0.06 -0.06 -0.01 0.00 18 8 0.10 -0.04 -0.02 0.05 0.08 0.05 -0.07 -0.02 0.16 19 1 0.73 0.33 0.29 -0.51 -0.29 -0.22 -0.18 -0.01 0.09 20 1 -0.01 -0.03 0.03 -0.14 0.02 -0.08 0.01 -0.04 0.09 21 6 -0.01 -0.00 0.02 -0.00 0.03 0.02 -0.01 0.04 -0.25 22 6 -0.00 -0.01 0.02 0.02 0.02 0.02 0.05 0.02 -0.24 23 6 0.00 -0.00 -0.01 0.02 -0.02 -0.01 0.02 -0.03 0.12 24 6 0.01 0.00 -0.02 0.00 -0.03 -0.03 -0.00 -0.03 0.32 25 6 0.01 0.00 -0.01 -0.02 -0.02 -0.01 -0.03 -0.01 0.11 26 6 0.00 -0.00 0.02 -0.03 0.02 0.02 0.00 0.04 -0.24 27 1 0.01 -0.00 0.03 -0.05 0.03 0.02 0.01 0.04 -0.39 28 1 0.01 0.00 -0.01 -0.04 -0.03 -0.02 -0.08 -0.04 0.15 29 7 0.01 0.00 -0.00 0.00 -0.01 -0.01 0.06 -0.01 0.10 30 8 0.01 -0.00 0.01 -0.04 0.01 0.01 0.05 0.01 -0.09 31 8 0.01 -0.00 0.01 0.03 0.01 0.01 0.12 0.02 -0.08 32 1 -0.00 0.00 -0.01 0.05 -0.03 -0.02 0.02 -0.04 0.17 33 1 -0.00 -0.00 0.03 0.04 0.04 0.04 0.11 0.05 -0.37 34 1 -0.02 -0.02 0.01 0.02 0.07 0.02 -0.21 0.04 0.10 35 1 -0.00 -0.01 0.02 0.03 0.05 -0.09 -0.09 0.03 -0.02 16 17 18 A A A Frequencies -- 306.2220 369.8280 376.1598 Red. masses -- 2.1808 4.5468 3.1987 Frc consts -- 0.1205 0.3664 0.2667 IR Inten -- 110.3319 1.4138 4.9670 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 -0.15 0.14 -0.06 -0.09 -0.17 -0.04 2 6 0.03 0.02 0.04 -0.11 0.06 -0.02 -0.04 -0.01 -0.05 3 6 0.00 0.03 0.09 -0.08 -0.03 0.05 -0.03 0.02 0.08 4 6 -0.00 0.05 0.01 -0.01 -0.07 0.03 0.01 0.00 0.06 5 6 0.00 0.04 -0.06 0.01 -0.07 -0.05 0.03 -0.02 -0.06 6 6 -0.03 0.02 -0.05 0.07 -0.03 -0.04 0.04 -0.02 -0.06 7 6 -0.02 0.02 -0.07 0.02 -0.02 -0.05 0.01 0.00 -0.05 8 6 -0.03 0.03 0.02 -0.02 -0.02 0.04 -0.02 0.02 0.06 9 1 -0.06 0.05 0.03 0.01 -0.05 0.07 -0.02 0.02 0.07 10 1 -0.01 0.03 -0.12 -0.02 -0.04 -0.08 -0.03 -0.02 -0.08 11 8 -0.06 -0.02 0.05 0.09 0.03 0.06 0.03 -0.01 0.05 12 6 -0.06 -0.02 -0.01 0.11 0.06 0.03 0.01 0.02 0.01 13 1 0.03 -0.06 0.05 0.15 0.05 0.05 0.04 0.01 0.03 14 1 -0.17 0.01 0.02 0.07 0.06 0.03 -0.06 0.02 0.01 15 1 -0.03 0.00 -0.13 0.11 0.05 -0.02 0.03 0.06 -0.05 16 1 0.03 0.03 -0.08 -0.01 -0.05 -0.06 0.04 -0.02 -0.08 17 1 -0.01 0.04 -0.01 0.03 -0.05 0.06 0.04 0.02 0.09 18 8 0.17 0.01 -0.03 -0.09 0.06 -0.05 -0.01 0.00 -0.06 19 1 -0.52 -0.64 -0.33 0.09 0.18 0.04 -0.09 -0.09 -0.10 20 1 0.04 0.02 0.03 -0.13 0.06 -0.01 0.04 0.00 -0.13 21 6 -0.00 -0.06 0.00 -0.12 -0.12 -0.01 -0.09 0.12 -0.01 22 6 -0.03 -0.05 -0.00 -0.11 -0.14 0.01 -0.02 0.09 0.06 23 6 -0.03 0.02 -0.00 -0.10 -0.02 -0.01 0.02 -0.03 -0.00 24 6 0.00 0.04 -0.00 0.03 0.05 -0.03 0.02 -0.05 -0.06 25 6 0.03 0.02 0.00 0.00 0.04 -0.01 -0.08 0.00 0.00 26 6 0.03 -0.04 0.01 -0.03 -0.08 0.03 -0.10 0.12 0.03 27 1 0.08 -0.06 0.02 0.07 -0.13 0.07 -0.15 0.14 0.08 28 1 0.07 0.05 0.01 0.02 0.05 -0.01 -0.18 -0.06 0.03 29 7 0.01 0.02 0.00 0.11 0.04 0.00 0.07 -0.04 -0.02 30 8 0.06 -0.01 0.01 0.22 -0.00 0.04 0.01 -0.01 0.02 31 8 -0.04 -0.01 -0.00 0.06 0.02 0.02 0.16 0.01 0.03 32 1 -0.08 0.04 -0.01 -0.21 0.05 -0.01 0.05 -0.05 0.02 33 1 -0.07 -0.07 -0.01 -0.14 -0.15 0.01 0.06 0.15 0.14 34 1 0.02 -0.02 -0.00 0.02 0.37 0.11 -0.26 -0.46 -0.28 35 1 -0.06 -0.02 0.05 -0.35 0.29 -0.30 0.13 -0.36 0.28 19 20 21 A A A Frequencies -- 417.9957 427.1824 428.3883 Red. masses -- 2.8879 5.2401 3.1582 Frc consts -- 0.2973 0.5634 0.3415 IR Inten -- 0.0097 4.9443 0.6525 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.10 0.01 -0.05 0.03 -0.00 -0.01 2 6 -0.00 0.00 -0.00 -0.03 0.04 -0.08 -0.02 0.01 -0.03 3 6 -0.00 -0.00 0.01 -0.06 -0.03 0.12 -0.02 -0.00 0.03 4 6 -0.00 -0.00 0.01 -0.07 -0.07 0.27 0.02 0.01 -0.15 5 6 -0.00 -0.00 -0.01 0.01 -0.02 -0.21 -0.03 -0.03 0.18 6 6 0.00 -0.00 -0.01 0.04 -0.00 -0.19 0.02 -0.00 -0.05 7 6 0.00 -0.00 -0.00 -0.01 -0.02 -0.02 0.04 0.02 -0.23 8 6 -0.00 -0.00 0.01 -0.04 -0.03 0.09 -0.05 -0.03 0.25 9 1 -0.00 -0.00 0.01 -0.04 -0.04 0.13 -0.10 -0.06 0.53 10 1 -0.00 -0.00 -0.00 -0.06 -0.05 0.10 0.06 0.04 -0.44 11 8 0.00 0.00 0.00 0.01 0.03 0.12 0.01 0.00 0.03 12 6 0.00 0.00 0.00 0.06 0.03 0.03 0.02 0.01 0.01 13 1 0.01 0.00 0.00 0.18 0.02 0.08 0.02 0.04 -0.01 14 1 0.00 0.00 0.00 -0.01 0.04 0.04 0.03 -0.02 -0.02 15 1 0.00 -0.00 -0.00 0.07 -0.00 -0.11 0.01 0.00 0.03 16 1 -0.00 -0.00 -0.01 0.02 -0.01 -0.28 -0.07 -0.06 0.39 17 1 -0.00 -0.00 0.01 -0.09 -0.08 0.52 0.06 0.03 -0.35 18 8 -0.00 0.00 -0.01 -0.12 0.05 -0.08 -0.04 0.01 -0.02 19 1 -0.01 -0.00 -0.01 -0.05 0.17 -0.06 0.02 0.08 0.00 20 1 0.00 0.00 -0.01 -0.02 0.06 -0.11 -0.01 0.01 -0.03 21 6 0.00 0.01 0.00 0.12 -0.01 0.03 0.03 0.00 0.01 22 6 0.03 0.01 -0.20 0.10 0.01 0.00 0.03 0.01 -0.00 23 6 -0.02 -0.00 0.20 0.08 0.03 -0.01 0.02 0.01 -0.00 24 6 0.00 -0.00 -0.00 0.01 0.00 0.03 0.00 -0.00 0.01 25 6 0.02 0.00 -0.20 0.09 -0.02 0.01 0.03 -0.01 0.00 26 6 -0.02 0.00 0.21 0.11 -0.03 -0.02 0.03 -0.00 -0.01 27 1 -0.06 0.00 0.42 0.10 -0.02 -0.08 0.03 -0.00 -0.03 28 1 0.05 0.00 -0.48 0.14 0.01 0.00 0.04 0.00 -0.01 29 7 -0.00 -0.00 -0.00 -0.09 0.00 0.00 -0.03 -0.00 0.00 30 8 -0.01 -0.00 -0.01 -0.12 0.01 -0.02 -0.04 0.00 -0.01 31 8 0.00 -0.00 0.01 -0.13 -0.02 -0.02 -0.04 -0.01 -0.01 32 1 -0.04 -0.01 0.47 0.13 0.00 -0.06 0.04 -0.00 -0.02 33 1 0.06 0.01 -0.42 0.08 -0.00 -0.03 0.02 0.00 -0.02 34 1 0.00 -0.03 -0.02 0.18 -0.01 -0.10 0.05 -0.02 -0.04 35 1 0.01 -0.02 0.03 0.14 -0.00 -0.05 0.05 -0.01 -0.01 22 23 24 A A A Frequencies -- 449.6746 499.7210 533.1157 Red. masses -- 3.4903 3.5813 5.9184 Frc consts -- 0.4158 0.5269 0.9911 IR Inten -- 1.9808 3.9305 6.9012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.17 -0.00 0.01 0.03 0.01 0.01 -0.05 2 6 -0.08 0.10 0.06 -0.03 0.02 -0.05 0.01 -0.06 -0.03 3 6 -0.07 0.02 -0.04 0.03 -0.06 -0.03 -0.00 0.03 0.01 4 6 -0.01 -0.02 -0.06 0.01 -0.05 0.03 -0.00 0.03 0.01 5 6 -0.03 -0.09 0.01 0.04 0.11 0.01 -0.00 -0.02 -0.01 6 6 0.01 -0.07 0.05 0.06 0.10 -0.04 -0.01 -0.03 -0.00 7 6 -0.06 -0.05 0.02 0.10 0.10 0.02 -0.02 -0.02 -0.01 8 6 -0.08 0.02 -0.07 0.11 -0.04 0.04 -0.02 0.03 0.00 9 1 -0.08 0.03 -0.12 0.19 -0.11 0.14 -0.05 0.05 -0.02 10 1 -0.15 -0.09 -0.02 0.20 0.15 0.13 -0.06 -0.04 -0.03 11 8 0.06 0.08 -0.01 0.00 -0.13 0.01 0.00 0.02 0.00 12 6 0.13 0.07 0.03 -0.14 -0.08 -0.03 0.02 0.02 0.01 13 1 0.16 0.08 0.03 -0.24 -0.10 -0.06 0.04 0.02 0.01 14 1 0.20 0.08 0.04 -0.26 -0.11 -0.05 0.04 0.02 0.01 15 1 0.10 -0.01 0.04 -0.08 0.10 -0.01 0.01 -0.01 -0.00 16 1 -0.01 -0.10 -0.01 -0.07 0.16 0.07 0.03 -0.04 -0.02 17 1 0.05 0.01 -0.08 -0.07 -0.09 0.10 0.03 0.05 -0.00 18 8 0.07 0.01 -0.13 -0.04 0.04 -0.06 0.02 -0.01 0.05 19 1 0.16 -0.21 -0.04 0.00 0.07 -0.05 -0.03 0.04 0.01 20 1 -0.15 0.09 0.13 -0.06 0.04 -0.06 0.05 -0.06 -0.07 21 6 -0.01 -0.00 0.14 -0.05 -0.00 0.19 -0.01 -0.07 0.06 22 6 0.01 -0.00 -0.06 -0.04 -0.00 -0.01 -0.08 0.00 0.00 23 6 0.01 -0.00 -0.05 -0.02 -0.00 -0.09 -0.08 0.20 -0.04 24 6 -0.02 -0.00 0.16 -0.04 -0.00 0.16 -0.02 0.15 0.05 25 6 0.02 -0.00 -0.05 -0.03 0.00 -0.09 0.06 0.21 -0.02 26 6 0.02 0.00 -0.07 -0.04 0.00 -0.01 0.07 0.01 0.02 27 1 0.04 0.00 -0.23 -0.02 0.01 -0.23 0.21 -0.05 -0.05 28 1 0.04 -0.00 -0.21 -0.00 0.00 -0.36 0.21 0.30 -0.11 29 7 -0.01 -0.00 0.06 0.01 -0.00 0.07 0.01 -0.22 0.02 30 8 -0.00 -0.00 -0.03 0.04 -0.01 -0.02 -0.25 -0.13 -0.04 31 8 -0.00 -0.00 -0.03 0.04 0.01 -0.02 0.28 -0.10 0.03 32 1 0.03 -0.00 -0.23 -0.00 0.00 -0.36 -0.21 0.28 -0.16 33 1 0.02 -0.00 -0.23 -0.01 -0.00 -0.24 -0.20 -0.07 -0.11 34 1 -0.02 -0.26 -0.07 0.08 -0.00 -0.02 0.13 0.22 0.11 35 1 0.03 -0.16 0.45 0.02 -0.00 0.03 -0.06 0.13 -0.31 25 26 27 A A A Frequencies -- 546.0786 547.7602 574.0025 Red. masses -- 3.1199 2.6505 4.4670 Frc consts -- 0.5482 0.4685 0.8671 IR Inten -- 36.0359 39.2856 46.4525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.13 -0.03 -0.01 -0.06 -0.05 -0.02 0.01 2 6 -0.03 0.16 0.09 -0.07 -0.03 -0.03 -0.14 -0.12 0.00 3 6 -0.00 -0.07 -0.02 -0.09 -0.03 0.19 -0.15 0.04 -0.15 4 6 0.01 -0.09 -0.02 -0.02 -0.02 -0.04 -0.09 -0.01 -0.03 5 6 0.01 0.05 0.01 0.00 0.01 -0.03 -0.04 -0.02 0.02 6 6 0.03 0.06 0.01 0.02 -0.00 0.22 0.15 0.03 -0.10 7 6 0.04 0.06 0.02 0.01 0.07 -0.02 -0.06 0.16 0.04 8 6 0.04 -0.07 -0.01 0.01 0.04 -0.02 -0.07 0.15 -0.02 9 1 0.12 -0.13 0.02 0.13 0.05 -0.39 -0.02 0.06 0.21 10 1 0.12 0.10 0.06 0.07 0.11 -0.45 -0.25 0.05 0.31 11 8 0.01 -0.05 -0.01 0.07 -0.07 -0.04 0.19 -0.16 0.04 12 6 -0.05 -0.03 -0.01 -0.02 -0.01 -0.01 0.00 0.02 0.00 13 1 -0.09 -0.04 -0.02 -0.12 -0.05 -0.02 -0.17 -0.01 -0.04 14 1 -0.09 -0.04 -0.02 -0.08 -0.00 -0.00 -0.18 -0.04 -0.04 15 1 -0.02 0.04 0.00 0.02 0.11 0.02 0.10 0.30 0.05 16 1 -0.08 0.10 0.03 0.01 0.09 -0.46 -0.22 0.03 0.29 17 1 -0.06 -0.12 -0.01 0.06 0.02 -0.40 -0.04 0.01 0.22 18 8 -0.05 0.04 -0.12 -0.02 0.02 -0.01 0.12 -0.03 0.08 19 1 0.09 -0.08 -0.02 -0.01 0.04 -0.01 0.08 -0.15 0.07 20 1 -0.15 0.15 0.20 -0.03 -0.01 -0.09 -0.20 -0.10 -0.01 21 6 0.02 -0.03 -0.13 0.01 0.00 0.01 0.00 0.00 -0.03 22 6 0.00 -0.02 -0.04 0.04 -0.00 0.01 0.04 -0.01 -0.02 23 6 -0.01 0.04 0.07 0.05 -0.00 -0.00 0.04 -0.01 0.03 24 6 0.03 0.04 -0.11 0.03 -0.00 0.01 0.04 -0.00 -0.03 25 6 0.04 0.05 0.08 0.05 0.00 -0.00 0.04 0.00 0.03 26 6 0.05 -0.02 -0.03 0.04 0.01 0.01 0.04 0.02 -0.01 27 1 0.08 -0.05 0.16 0.06 0.00 -0.01 0.06 0.01 0.04 28 1 0.06 0.07 0.34 0.05 0.00 -0.03 0.02 0.00 0.10 29 7 -0.00 -0.05 -0.04 -0.02 0.00 0.00 -0.01 0.00 -0.01 30 8 -0.08 -0.02 0.00 -0.04 0.01 -0.01 -0.03 0.01 -0.00 31 8 0.04 -0.03 0.02 -0.04 -0.01 -0.01 -0.03 -0.01 -0.00 32 1 -0.09 0.06 0.32 0.06 -0.01 -0.02 0.03 -0.01 0.10 33 1 -0.05 -0.05 0.16 0.07 0.01 -0.01 0.06 0.01 0.04 34 1 -0.10 -0.19 -0.07 -0.00 0.02 -0.03 -0.06 0.07 0.11 35 1 -0.11 -0.08 0.47 0.01 0.00 -0.12 -0.02 0.04 -0.14 28 29 30 A A A Frequencies -- 646.0380 649.1073 655.6577 Red. masses -- 6.8517 6.8124 5.3324 Frc consts -- 1.6849 1.6912 1.3506 IR Inten -- 1.3341 3.9441 12.2975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.01 -0.10 0.02 0.03 0.26 0.02 0.08 2 6 -0.00 -0.01 -0.01 -0.04 0.02 0.02 0.04 0.00 -0.03 3 6 -0.00 0.02 0.00 0.01 0.10 0.01 -0.05 0.02 0.01 4 6 -0.05 0.04 -0.00 -0.22 0.21 -0.03 -0.14 0.04 0.03 5 6 -0.05 -0.03 -0.01 -0.24 -0.16 -0.05 -0.12 -0.05 -0.06 6 6 0.00 -0.02 -0.00 -0.00 -0.10 -0.04 0.02 -0.03 0.06 7 6 0.05 -0.03 0.00 0.29 -0.20 0.04 0.03 0.01 -0.02 8 6 0.05 0.04 0.01 0.32 0.17 0.05 0.02 0.07 0.06 9 1 0.04 0.04 0.01 0.24 0.21 0.09 0.04 0.08 -0.03 10 1 0.03 -0.04 0.00 0.21 -0.25 0.10 -0.01 -0.01 -0.22 11 8 0.00 -0.01 0.00 -0.03 -0.01 -0.00 0.08 -0.07 0.00 12 6 -0.00 -0.01 -0.00 -0.04 -0.07 -0.02 0.01 0.00 0.00 13 1 -0.01 -0.01 -0.00 -0.03 -0.06 -0.01 -0.06 -0.02 -0.01 14 1 -0.01 -0.01 -0.00 -0.03 -0.06 -0.01 -0.06 -0.01 -0.00 15 1 -0.00 -0.00 -0.00 -0.05 -0.08 -0.02 0.05 0.11 0.02 16 1 -0.03 -0.04 -0.01 -0.12 -0.24 0.04 -0.12 -0.01 -0.24 17 1 -0.03 0.05 -0.00 -0.14 0.25 0.02 -0.11 0.06 -0.06 18 8 0.00 -0.00 0.00 -0.01 0.04 -0.04 -0.00 0.01 -0.01 19 1 -0.00 0.00 -0.00 0.03 -0.01 -0.01 0.00 0.04 -0.02 20 1 0.01 -0.01 -0.02 -0.05 0.02 0.02 -0.03 0.00 0.02 21 6 0.00 -0.12 -0.00 -0.05 0.02 -0.01 0.15 0.01 0.04 22 6 0.30 -0.19 0.03 -0.01 -0.01 -0.00 -0.10 0.12 -0.08 23 6 0.28 0.21 0.03 -0.00 -0.07 -0.00 -0.13 0.10 0.05 24 6 0.00 0.11 0.00 0.07 -0.01 0.01 -0.19 -0.01 -0.09 25 6 -0.28 0.19 -0.03 0.09 0.01 0.01 -0.10 -0.12 0.05 26 6 -0.27 -0.21 -0.04 0.08 0.08 0.01 -0.07 -0.13 -0.08 27 1 -0.17 -0.26 -0.02 0.13 0.05 0.03 -0.25 -0.04 -0.09 28 1 -0.18 0.25 -0.02 0.04 -0.02 0.01 -0.02 -0.06 0.21 29 7 -0.00 0.02 0.00 0.01 -0.00 0.00 -0.02 -0.00 -0.04 30 8 -0.00 0.03 -0.00 -0.04 0.02 -0.01 0.12 -0.08 0.02 31 8 -0.01 0.03 -0.00 -0.04 -0.03 -0.01 0.11 0.08 0.03 32 1 0.16 0.27 0.03 -0.02 -0.06 0.00 -0.05 0.04 0.20 33 1 0.21 -0.25 0.03 0.06 0.03 0.02 -0.27 0.02 -0.09 34 1 -0.04 -0.14 -0.08 -0.12 0.00 0.01 0.33 0.00 0.03 35 1 0.03 -0.10 0.12 -0.13 0.01 0.08 0.31 0.02 0.05 31 32 33 A A A Frequencies -- 714.2732 747.9169 760.5270 Red. masses -- 3.8041 3.6793 3.5578 Frc consts -- 1.1435 1.2126 1.2124 IR Inten -- 18.9051 7.9785 45.3656 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.03 0.00 -0.00 -0.06 -0.02 -0.03 0.06 2 6 0.06 0.05 0.05 0.00 0.03 0.02 -0.13 -0.09 -0.05 3 6 -0.00 -0.00 0.00 -0.04 -0.03 0.28 -0.05 0.00 0.03 4 6 -0.06 -0.00 -0.01 0.01 0.01 -0.13 0.09 -0.03 -0.00 5 6 -0.06 -0.01 -0.01 -0.03 -0.01 0.13 0.09 -0.03 0.03 6 6 0.01 0.00 0.00 0.04 0.03 -0.24 0.01 -0.00 -0.04 7 6 -0.01 0.01 -0.00 -0.02 -0.01 0.12 0.03 0.01 0.03 8 6 -0.02 -0.00 -0.00 0.02 0.00 -0.14 0.05 0.06 -0.01 9 1 -0.02 -0.00 0.00 0.06 0.03 -0.36 0.10 0.03 -0.04 10 1 -0.02 0.00 -0.01 -0.07 -0.05 0.46 0.01 -0.00 0.07 11 8 0.05 -0.04 0.00 0.00 -0.01 0.03 -0.09 0.07 -0.00 12 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 -0.01 13 1 -0.03 -0.00 -0.01 0.01 0.02 -0.00 0.04 -0.01 0.01 14 1 -0.03 -0.00 -0.00 -0.02 -0.02 -0.01 0.04 -0.01 0.00 15 1 0.04 0.07 0.02 0.01 0.01 0.00 -0.08 -0.15 -0.03 16 1 -0.09 0.02 -0.01 -0.09 -0.03 0.39 0.13 -0.06 0.04 17 1 -0.09 -0.02 -0.01 0.04 0.02 -0.42 0.21 0.03 -0.05 18 8 -0.01 -0.01 0.01 -0.03 0.01 -0.01 0.02 0.03 -0.02 19 1 -0.00 -0.01 0.01 -0.02 0.02 -0.01 0.03 -0.03 -0.01 20 1 0.03 0.03 0.11 0.06 0.02 -0.01 -0.15 -0.05 -0.13 21 6 0.06 0.00 -0.23 0.04 0.00 -0.00 0.01 0.00 0.10 22 6 -0.03 0.02 0.13 0.00 0.04 0.01 0.02 0.03 -0.07 23 6 0.01 0.03 -0.16 0.00 0.05 0.01 0.01 0.03 -0.02 24 6 -0.05 -0.00 0.11 -0.05 -0.00 0.01 -0.01 -0.00 -0.13 25 6 0.03 -0.03 -0.16 0.01 -0.05 0.01 0.00 -0.02 -0.02 26 6 -0.01 -0.04 0.13 0.01 -0.05 0.01 0.01 -0.02 -0.07 27 1 -0.09 -0.03 0.55 -0.02 -0.03 -0.08 -0.05 -0.01 0.23 28 1 0.06 -0.00 -0.10 0.07 -0.01 -0.08 -0.04 -0.02 0.47 29 7 -0.04 -0.00 0.21 -0.02 -0.00 -0.05 -0.05 -0.00 0.26 30 8 0.02 -0.02 -0.06 0.02 -0.03 0.02 0.02 -0.01 -0.08 31 8 0.02 0.02 -0.06 0.02 0.03 0.02 0.02 0.02 -0.08 32 1 0.02 0.02 -0.09 0.07 0.02 -0.08 -0.01 0.01 0.47 33 1 -0.12 0.00 0.57 -0.02 0.02 -0.08 -0.04 0.02 0.22 34 1 -0.09 -0.08 -0.09 0.01 -0.03 -0.09 0.09 0.09 0.14 35 1 -0.02 -0.02 0.14 0.03 -0.02 -0.02 0.04 0.04 -0.18 34 35 36 A A A Frequencies -- 779.8749 820.2756 823.4689 Red. masses -- 4.9306 3.0989 1.4753 Frc consts -- 1.7668 1.2285 0.5894 IR Inten -- 6.0986 33.4261 5.3495 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.00 0.02 -0.15 -0.02 -0.05 0.05 0.01 -0.00 2 6 0.18 0.05 -0.02 -0.02 0.00 0.02 0.01 0.01 -0.00 3 6 0.08 -0.02 0.07 0.06 -0.00 0.01 -0.02 -0.00 0.02 4 6 -0.11 0.09 -0.01 -0.02 0.12 -0.05 0.02 -0.04 -0.07 5 6 -0.10 0.08 0.03 0.02 0.12 -0.09 0.01 -0.04 -0.09 6 6 -0.02 0.01 -0.07 -0.05 -0.01 0.07 0.02 0.00 -0.00 7 6 -0.07 -0.06 0.01 -0.01 -0.10 -0.00 -0.01 0.03 0.08 8 6 -0.07 -0.11 -0.03 -0.03 -0.12 0.00 0.00 0.04 0.06 9 1 -0.15 -0.03 -0.18 -0.11 -0.06 -0.08 0.12 0.07 -0.40 10 1 -0.02 -0.03 0.00 0.11 -0.04 -0.18 0.05 0.08 -0.48 11 8 0.12 -0.11 0.02 0.06 -0.06 -0.01 -0.02 0.02 -0.00 12 6 0.07 0.05 0.02 0.04 0.03 0.01 -0.01 -0.01 -0.00 13 1 -0.05 0.02 -0.01 -0.03 0.02 -0.01 0.01 -0.00 -0.00 14 1 -0.06 0.02 -0.00 -0.02 0.01 -0.01 0.01 -0.01 -0.00 15 1 0.13 0.24 0.05 0.07 0.13 0.05 -0.03 -0.05 0.01 16 1 -0.11 0.10 -0.03 -0.04 0.03 0.56 -0.14 -0.09 0.59 17 1 -0.26 0.02 -0.21 -0.22 0.02 0.42 -0.01 -0.06 0.37 18 8 -0.03 -0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.01 0.01 19 1 -0.08 0.14 -0.06 -0.00 -0.02 -0.00 -0.01 0.01 -0.00 20 1 0.26 0.03 -0.03 0.03 0.00 -0.03 0.01 -0.00 0.02 21 6 -0.07 -0.00 0.12 -0.01 -0.00 0.06 0.00 0.00 -0.01 22 6 -0.02 -0.10 -0.06 0.04 0.07 0.00 -0.01 -0.02 -0.00 23 6 -0.05 -0.12 0.01 0.06 0.08 0.03 -0.02 -0.03 -0.01 24 6 0.12 0.00 -0.12 -0.05 -0.00 -0.07 0.02 0.00 0.01 25 6 -0.06 0.12 0.01 0.06 -0.08 0.03 -0.02 0.02 -0.00 26 6 -0.03 0.11 -0.06 0.04 -0.05 0.00 -0.01 0.02 -0.00 27 1 0.02 0.09 -0.02 0.05 -0.05 -0.15 -0.01 0.02 0.01 28 1 -0.24 0.02 0.26 0.16 -0.01 0.03 -0.05 0.00 -0.01 29 7 0.05 0.00 0.19 -0.09 -0.00 0.05 0.03 0.00 -0.00 30 8 -0.03 0.08 -0.05 0.03 -0.08 -0.01 -0.01 0.03 0.00 31 8 -0.03 -0.08 -0.06 0.02 0.08 -0.01 -0.01 -0.03 0.00 32 1 -0.22 -0.05 0.24 0.18 0.02 0.03 -0.06 -0.01 -0.01 33 1 0.04 -0.06 -0.04 0.05 0.07 -0.15 -0.02 -0.02 0.02 34 1 0.18 0.04 0.02 -0.16 0.01 -0.01 0.06 -0.02 -0.04 35 1 0.08 0.01 -0.00 -0.20 -0.01 -0.04 0.06 -0.00 0.02 37 38 39 A A A Frequencies -- 839.7720 840.7957 851.2698 Red. masses -- 2.1160 1.3666 2.0303 Frc consts -- 0.8792 0.5692 0.8669 IR Inten -- 1.3323 0.9225 124.7624 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.11 -0.00 -0.01 0.03 0.05 -0.04 0.04 2 6 -0.05 -0.08 -0.03 -0.02 -0.03 -0.01 -0.03 -0.04 -0.00 3 6 0.02 0.00 -0.04 0.01 0.00 -0.02 -0.01 -0.01 0.11 4 6 -0.00 0.08 0.03 -0.00 0.03 0.01 0.01 0.03 -0.04 5 6 0.02 0.07 0.05 0.01 0.03 0.02 0.03 0.03 -0.08 6 6 -0.01 0.01 -0.08 -0.00 0.00 -0.04 -0.03 -0.01 0.12 7 6 -0.01 -0.07 0.06 -0.00 -0.03 0.03 0.02 -0.01 -0.09 8 6 -0.02 -0.06 0.04 -0.01 -0.02 0.02 0.01 -0.01 -0.07 9 1 -0.00 0.01 -0.32 0.00 0.01 -0.13 -0.09 -0.05 0.37 10 1 0.11 -0.00 -0.35 0.04 -0.00 -0.14 -0.08 -0.07 0.52 11 8 0.02 -0.02 0.02 0.01 -0.01 0.01 0.01 -0.00 -0.03 12 6 0.02 0.02 0.01 0.01 0.01 0.00 0.01 0.01 -0.00 13 1 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 14 1 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 15 1 0.03 0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.02 16 1 0.11 0.05 -0.11 0.05 0.02 -0.06 -0.04 -0.03 0.44 17 1 -0.02 0.07 -0.12 -0.00 0.03 -0.06 -0.04 0.00 0.23 18 8 0.00 0.05 -0.05 0.00 0.01 -0.01 -0.01 0.04 -0.04 19 1 0.02 -0.01 -0.03 0.01 0.00 -0.01 0.00 0.00 -0.03 20 1 -0.08 -0.03 -0.11 -0.04 -0.01 -0.03 -0.01 -0.01 -0.08 21 6 0.00 -0.00 -0.03 0.00 0.00 -0.00 0.02 -0.00 -0.00 22 6 0.00 0.01 0.01 0.01 -0.00 -0.07 -0.01 0.01 -0.03 23 6 0.01 0.00 0.01 0.01 0.00 -0.09 -0.01 -0.01 -0.04 24 6 -0.01 -0.00 0.10 -0.00 -0.00 0.03 0.01 -0.00 0.08 25 6 0.00 0.00 -0.08 -0.01 0.00 0.07 -0.02 0.01 -0.03 26 6 0.00 0.01 -0.06 -0.01 0.00 0.05 -0.02 0.00 -0.03 27 1 -0.08 0.00 0.56 0.04 0.01 -0.35 -0.07 0.01 0.21 28 1 -0.06 -0.01 0.37 0.05 0.01 -0.44 -0.07 -0.01 0.08 29 7 0.01 0.00 -0.09 0.00 0.00 -0.03 0.05 0.00 -0.06 30 8 -0.00 0.00 0.02 -0.00 -0.00 0.01 -0.01 0.05 0.02 31 8 -0.00 -0.00 0.02 -0.00 0.00 0.01 -0.01 -0.05 0.01 32 1 0.04 -0.00 -0.16 -0.06 -0.00 0.52 -0.05 0.00 0.14 33 1 0.00 0.01 0.05 -0.07 0.00 0.56 -0.06 -0.00 0.27 34 1 0.02 0.12 0.27 -0.00 0.03 0.07 0.11 0.08 0.13 35 1 -0.03 0.06 -0.14 0.00 0.01 -0.03 0.07 0.03 -0.14 40 41 42 A A A Frequencies -- 869.5274 891.5418 898.1650 Red. masses -- 6.9576 2.5377 2.8679 Frc consts -- 3.0994 1.1884 1.3631 IR Inten -- 35.3345 23.6530 11.3912 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.04 -0.07 -0.14 0.12 -0.13 0.02 -0.08 2 6 0.11 0.01 -0.01 0.16 -0.04 0.04 0.13 0.09 -0.03 3 6 0.01 -0.00 0.04 0.03 0.00 -0.00 0.04 0.01 -0.02 4 6 -0.01 -0.07 -0.02 -0.01 -0.08 -0.01 -0.02 -0.07 -0.01 5 6 -0.04 -0.07 -0.03 -0.05 -0.08 -0.02 -0.06 -0.07 -0.01 6 6 0.01 0.00 0.03 0.02 0.00 0.00 0.01 0.01 -0.00 7 6 -0.02 0.07 -0.02 -0.04 0.08 0.00 -0.02 0.06 0.01 8 6 0.00 0.05 -0.01 -0.00 0.04 0.01 -0.00 0.03 0.01 9 1 0.02 0.02 0.07 0.02 0.03 0.01 0.01 0.02 0.01 10 1 -0.10 0.03 0.13 -0.09 0.06 -0.02 -0.04 0.05 -0.04 11 8 -0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 12 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 13 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 14 1 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 1 -0.01 -0.03 -0.00 -0.01 -0.02 -0.00 -0.00 -0.01 -0.00 16 1 -0.12 -0.05 0.10 -0.13 -0.04 -0.02 -0.11 -0.02 -0.10 17 1 0.00 -0.07 0.02 -0.01 -0.08 -0.01 -0.03 -0.08 -0.00 18 8 -0.01 0.01 -0.02 -0.03 0.08 -0.10 0.01 -0.06 0.05 19 1 -0.05 0.08 -0.05 -0.02 0.05 -0.09 -0.08 0.11 -0.03 20 1 0.19 0.01 -0.06 0.33 0.00 -0.16 0.26 0.03 0.01 21 6 -0.06 -0.00 0.04 -0.01 -0.01 -0.05 -0.05 -0.00 0.17 22 6 0.09 -0.19 -0.03 0.00 0.07 0.03 0.01 0.07 -0.08 23 6 0.01 -0.16 -0.03 0.04 0.05 0.02 0.04 0.07 -0.05 24 6 -0.01 -0.00 0.07 -0.00 -0.01 -0.04 -0.03 -0.00 0.09 25 6 -0.01 0.17 -0.03 -0.00 -0.03 0.03 0.05 -0.07 -0.05 26 6 0.07 0.21 -0.03 -0.01 -0.01 0.03 0.01 -0.06 -0.08 27 1 0.18 0.14 0.27 -0.01 0.01 -0.18 -0.05 -0.06 0.36 28 1 -0.12 0.12 0.17 0.02 -0.03 -0.19 0.05 -0.04 0.43 29 7 -0.27 -0.01 -0.09 0.01 0.00 0.03 0.04 0.00 -0.07 30 8 0.06 -0.29 0.02 -0.00 0.02 -0.01 -0.01 0.03 0.02 31 8 0.04 0.30 0.02 -0.00 -0.02 -0.01 -0.01 -0.03 0.02 32 1 -0.08 -0.14 0.18 0.13 0.01 -0.09 0.05 0.04 0.42 33 1 0.20 -0.10 0.28 0.04 0.08 -0.11 -0.05 0.07 0.35 34 1 0.12 0.09 0.13 -0.08 0.27 0.56 -0.06 -0.04 -0.17 35 1 0.02 0.03 -0.09 -0.29 0.10 -0.30 -0.18 -0.02 0.06 43 44 45 A A A Frequencies -- 958.5886 974.2432 988.4869 Red. masses -- 1.4307 1.3524 1.4295 Frc consts -- 0.7746 0.7563 0.8230 IR Inten -- 6.9233 0.0190 9.2854 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.04 0.00 -0.00 -0.01 0.02 -0.04 -0.03 2 6 -0.01 0.01 0.05 -0.00 0.00 0.01 -0.02 0.01 0.06 3 6 -0.01 -0.00 0.04 0.00 0.00 -0.00 -0.00 0.00 -0.02 4 6 0.02 0.01 -0.10 -0.02 -0.01 0.09 -0.00 -0.00 0.01 5 6 -0.02 -0.01 0.08 0.01 0.01 -0.06 0.00 0.00 -0.00 6 6 0.00 0.00 -0.02 0.00 -0.00 -0.01 0.00 0.00 0.00 7 6 -0.01 -0.01 0.07 -0.02 -0.01 0.08 0.01 -0.01 -0.01 8 6 0.01 0.00 -0.08 0.02 0.01 -0.10 -0.00 -0.01 0.02 9 1 -0.08 -0.06 0.47 -0.11 -0.06 0.58 0.02 0.00 -0.09 10 1 0.08 0.05 -0.38 0.07 0.05 -0.45 0.00 -0.01 0.05 11 8 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 12 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 14 1 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 15 1 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 16 1 0.07 0.05 -0.42 -0.06 -0.03 0.34 -0.01 0.00 0.03 17 1 -0.09 -0.05 0.60 0.08 0.04 -0.52 0.01 0.01 -0.07 18 8 -0.01 0.02 -0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.01 19 1 0.03 -0.07 0.03 0.01 -0.01 0.01 0.06 -0.11 0.05 20 1 0.02 0.02 0.01 0.00 0.01 0.00 -0.01 0.02 0.03 21 6 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.01 -0.01 -0.02 22 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.08 23 6 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.01 -0.00 -0.09 24 6 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.04 25 6 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.01 -0.08 26 6 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.07 27 1 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.05 0.01 -0.39 28 1 -0.03 -0.00 0.04 -0.00 -0.00 0.01 -0.09 -0.01 0.47 29 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 30 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 31 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 32 1 -0.00 -0.01 0.04 -0.00 0.00 0.02 -0.05 -0.01 0.55 33 1 0.00 0.00 -0.00 0.00 0.00 -0.01 0.06 0.01 -0.46 34 1 0.08 0.02 -0.00 -0.00 -0.00 -0.01 0.05 0.03 0.03 35 1 0.01 -0.00 -0.10 0.01 -0.00 -0.01 -0.02 0.00 -0.09 46 47 48 A A A Frequencies -- 994.2561 1000.4069 1025.6702 Red. masses -- 1.3744 2.2279 2.7265 Frc consts -- 0.8005 1.3137 1.6900 IR Inten -- 0.1806 20.6229 7.0039 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.00 -0.05 0.16 0.12 0.01 0.00 -0.04 2 6 -0.01 0.02 0.00 0.07 -0.15 -0.14 -0.01 -0.03 0.05 3 6 -0.00 0.00 -0.00 0.01 -0.03 0.05 0.03 -0.00 -0.01 4 6 -0.00 -0.00 0.00 0.01 0.02 -0.03 -0.02 0.19 0.03 5 6 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.03 -0.19 -0.03 6 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 7 6 0.00 -0.00 -0.00 -0.03 0.03 0.01 -0.02 0.20 0.02 8 6 -0.00 -0.00 0.00 0.01 0.02 -0.03 -0.04 -0.18 -0.02 9 1 -0.00 -0.00 -0.01 -0.02 -0.00 0.17 0.20 -0.33 -0.03 10 1 0.01 -0.00 0.00 -0.06 0.02 -0.07 0.33 0.38 0.10 11 8 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 12 6 -0.00 -0.00 -0.00 0.01 0.02 0.00 -0.01 0.00 -0.00 13 1 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.02 0.01 0.01 14 1 -0.00 -0.00 -0.00 0.02 0.02 0.00 0.02 0.01 0.00 15 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.03 -0.01 16 1 -0.00 0.00 0.00 0.06 -0.04 -0.05 0.27 -0.39 0.02 17 1 0.00 -0.00 -0.01 -0.02 0.00 0.17 0.27 0.33 0.04 18 8 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.03 -0.01 19 1 0.01 -0.02 0.01 -0.20 0.38 -0.20 0.03 -0.07 0.03 20 1 0.01 0.01 -0.01 -0.01 -0.15 -0.07 -0.06 -0.01 0.05 21 6 0.00 -0.00 0.00 -0.00 0.03 -0.03 -0.00 0.00 0.01 22 6 -0.01 0.00 0.09 -0.00 -0.05 0.05 0.00 -0.01 -0.01 23 6 0.01 -0.00 -0.08 -0.01 -0.00 -0.04 -0.00 0.00 0.00 24 6 0.00 -0.00 -0.00 -0.01 0.02 0.01 0.00 0.00 -0.00 25 6 -0.01 0.00 0.09 0.03 -0.02 -0.01 0.00 -0.00 0.00 26 6 0.01 0.00 -0.10 0.00 -0.03 0.02 0.00 -0.00 -0.01 27 1 -0.07 -0.00 0.55 0.02 -0.04 -0.12 -0.01 -0.00 0.04 28 1 0.06 0.01 -0.51 0.10 0.03 0.12 0.01 -0.00 -0.01 29 7 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 30 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 31 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.04 -0.01 0.41 -0.12 0.04 0.20 -0.01 0.01 -0.01 33 1 0.06 0.00 -0.46 0.02 -0.06 -0.28 -0.01 -0.01 0.02 34 1 0.03 0.01 -0.00 -0.40 -0.14 -0.03 -0.03 -0.02 -0.05 35 1 -0.02 0.01 -0.03 0.19 -0.04 0.40 0.06 -0.02 -0.01 49 50 51 A A A Frequencies -- 1032.5711 1037.5167 1047.7219 Red. masses -- 2.7470 6.5954 4.0593 Frc consts -- 1.7257 4.1829 2.6254 IR Inten -- 9.8024 91.8897 120.6933 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.02 -0.02 -0.03 0.13 0.02 0.07 -0.14 2 6 0.00 -0.01 0.03 0.01 0.13 -0.20 0.06 -0.21 0.24 3 6 0.00 -0.00 -0.01 -0.05 0.02 0.04 0.04 -0.01 -0.04 4 6 0.00 -0.01 0.00 -0.05 0.09 -0.02 -0.02 0.00 0.01 5 6 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.04 0.00 6 6 -0.01 -0.00 -0.00 0.18 0.02 0.04 0.10 -0.01 0.01 7 6 -0.00 -0.00 -0.00 0.03 -0.05 0.00 -0.03 -0.03 -0.01 8 6 0.00 0.01 0.01 -0.13 -0.12 -0.06 -0.05 0.02 0.02 9 1 0.00 0.02 -0.02 -0.24 -0.10 0.07 -0.13 0.10 -0.13 10 1 -0.01 -0.01 0.00 -0.01 -0.09 -0.04 -0.29 -0.17 -0.05 11 8 -0.01 -0.01 -0.00 0.19 0.29 0.07 0.09 0.13 0.03 12 6 0.01 0.01 0.00 -0.21 -0.30 -0.07 -0.09 -0.14 -0.03 13 1 0.00 0.01 0.00 -0.11 -0.19 -0.07 -0.05 -0.09 -0.03 14 1 0.00 0.01 0.00 -0.12 -0.20 -0.01 -0.05 -0.09 -0.01 15 1 0.01 0.01 0.00 -0.15 -0.17 -0.04 -0.07 -0.08 -0.02 16 1 -0.01 0.01 0.00 -0.07 0.06 -0.03 -0.11 0.11 0.01 17 1 -0.01 -0.01 -0.01 -0.03 0.11 0.10 -0.13 -0.05 -0.11 18 8 -0.01 0.02 -0.01 0.04 -0.12 0.06 -0.05 0.16 -0.09 19 1 0.02 -0.04 0.01 -0.09 0.16 -0.05 0.06 -0.09 0.00 20 1 -0.00 -0.01 0.03 0.05 0.11 -0.20 0.04 -0.19 0.25 21 6 -0.02 0.00 0.00 0.01 -0.02 -0.05 -0.02 0.03 0.07 22 6 0.04 -0.19 0.00 0.00 -0.01 0.02 0.00 -0.01 -0.03 23 6 0.02 0.20 0.00 0.01 0.03 -0.00 -0.02 -0.02 0.00 24 6 -0.03 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 25 6 0.03 -0.20 0.00 -0.00 -0.02 -0.01 0.02 0.00 0.01 26 6 0.02 0.19 0.00 0.00 0.05 0.03 -0.00 -0.05 -0.04 27 1 -0.24 0.33 -0.01 -0.02 0.07 -0.14 -0.00 -0.07 0.16 28 1 -0.28 -0.41 -0.05 -0.09 -0.08 0.02 0.13 0.07 -0.01 29 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 31 8 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.32 0.39 -0.04 0.01 0.03 0.01 -0.07 0.01 -0.02 33 1 -0.21 -0.35 -0.02 -0.01 -0.03 -0.08 0.01 -0.00 0.09 34 1 0.01 -0.00 -0.02 0.17 0.08 0.16 -0.35 -0.12 -0.16 35 1 0.06 -0.01 -0.03 -0.24 0.09 0.01 0.37 -0.12 0.05 52 53 54 A A A Frequencies -- 1119.4103 1127.4503 1135.0967 Red. masses -- 3.3244 1.3297 1.3183 Frc consts -- 2.4543 0.9959 1.0008 IR Inten -- 165.3237 25.6173 1.1822 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.00 0.01 -0.01 -0.00 0.02 -0.00 2 6 0.00 -0.00 -0.01 0.01 -0.02 0.00 0.01 -0.04 0.01 3 6 -0.00 -0.01 0.00 0.01 -0.04 0.00 -0.01 0.03 0.00 4 6 -0.00 0.00 -0.00 -0.04 0.03 -0.00 0.05 -0.03 0.01 5 6 0.00 0.00 0.00 0.04 0.01 0.01 -0.05 -0.01 -0.01 6 6 -0.00 -0.00 -0.00 0.01 -0.03 -0.00 -0.02 0.03 -0.00 7 6 -0.00 0.00 -0.00 -0.05 0.03 -0.00 0.05 -0.03 0.01 8 6 0.00 0.00 -0.00 0.04 0.01 0.01 -0.05 -0.00 -0.01 9 1 0.02 -0.01 0.01 0.24 -0.11 0.03 -0.33 0.17 -0.04 10 1 -0.03 -0.01 -0.01 -0.34 -0.12 -0.07 0.40 0.15 0.09 11 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.02 -0.01 0.00 13 1 0.00 0.00 0.00 0.04 0.01 0.02 -0.05 -0.01 -0.02 14 1 0.00 0.00 0.00 0.04 0.01 -0.00 -0.05 -0.01 0.00 15 1 -0.00 -0.01 -0.00 -0.04 -0.06 -0.01 0.04 0.07 0.02 16 1 0.03 -0.01 0.00 0.24 -0.11 0.03 -0.30 0.13 -0.04 17 1 -0.02 -0.00 0.00 -0.25 -0.07 -0.04 0.33 0.10 0.06 18 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 19 1 -0.02 0.03 -0.02 -0.05 0.10 -0.05 -0.04 0.07 -0.04 20 1 -0.03 -0.01 0.02 -0.11 -0.04 0.12 0.01 -0.07 0.07 21 6 -0.02 -0.01 -0.01 0.00 -0.05 -0.00 0.00 -0.03 0.00 22 6 -0.07 0.12 -0.01 -0.05 0.02 -0.01 -0.05 0.01 -0.01 23 6 0.00 0.06 0.00 0.05 0.03 0.01 0.04 0.02 0.00 24 6 0.37 0.01 0.05 -0.01 -0.02 -0.00 0.00 -0.01 0.00 25 6 0.01 -0.05 0.00 -0.05 0.03 -0.01 -0.04 0.02 -0.00 26 6 -0.06 -0.12 -0.01 0.05 0.03 0.01 0.04 0.01 0.00 27 1 -0.04 -0.14 -0.01 0.28 -0.08 0.04 0.26 -0.10 0.04 28 1 -0.48 -0.38 -0.07 -0.36 -0.17 -0.05 -0.30 -0.15 -0.04 29 7 -0.07 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 30 8 -0.02 -0.08 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 31 8 -0.03 0.08 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.49 0.33 -0.06 0.39 -0.15 0.04 0.30 -0.12 0.03 33 1 -0.06 0.14 -0.01 -0.27 -0.11 -0.03 -0.25 -0.11 -0.03 34 1 0.04 0.00 -0.00 0.12 -0.02 -0.09 -0.03 -0.03 -0.04 35 1 -0.00 0.00 0.03 -0.16 0.02 0.10 0.01 -0.01 0.06 55 56 57 A A A Frequencies -- 1169.2057 1185.6373 1189.6607 Red. masses -- 1.2709 1.1757 1.2694 Frc consts -- 1.0236 0.9738 1.0585 IR Inten -- 1.3695 10.3770 112.3583 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.01 0.03 0.01 -0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 -0.01 0.05 -0.02 0.04 0.01 0.01 3 6 -0.00 0.00 -0.00 0.02 0.02 0.00 -0.08 0.01 -0.01 4 6 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.02 0.04 0.01 5 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.02 0.03 -0.00 6 6 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.06 0.01 0.01 7 6 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.04 -0.01 8 6 -0.00 0.00 0.00 0.02 -0.01 0.00 0.02 -0.06 -0.00 9 1 -0.00 0.00 -0.00 0.08 -0.05 0.00 0.40 -0.30 0.04 10 1 0.01 0.00 -0.01 -0.06 -0.03 -0.01 -0.35 -0.22 -0.09 11 8 0.01 0.01 -0.06 -0.00 0.00 0.00 -0.04 -0.02 -0.01 12 6 -0.02 -0.01 0.13 0.01 -0.01 0.00 0.01 0.02 0.01 13 1 0.35 0.57 -0.06 -0.03 -0.01 -0.01 0.00 0.01 0.01 14 1 -0.28 -0.53 -0.29 -0.03 -0.01 0.00 -0.00 -0.00 -0.01 15 1 0.05 0.03 -0.28 0.03 0.04 0.01 -0.02 -0.07 -0.01 16 1 0.01 0.00 -0.02 0.03 -0.03 0.00 -0.37 0.26 -0.04 17 1 -0.00 -0.00 0.00 -0.08 -0.04 -0.01 0.48 0.27 0.10 18 8 0.00 -0.00 -0.00 -0.02 -0.01 0.02 0.00 -0.00 -0.00 19 1 -0.00 0.00 -0.00 0.17 -0.36 0.18 -0.03 0.04 -0.02 20 1 0.00 0.00 -0.00 0.18 0.16 -0.40 0.09 -0.02 0.03 21 6 0.00 0.00 -0.00 0.00 0.05 0.01 0.01 0.00 0.01 22 6 -0.00 -0.00 -0.00 -0.02 -0.03 -0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 24 6 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 -0.00 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 26 6 0.00 -0.00 0.00 0.04 -0.03 0.00 0.00 -0.00 -0.00 27 1 0.00 -0.00 0.00 0.24 -0.14 0.03 0.01 -0.00 0.00 28 1 -0.00 -0.00 -0.00 -0.13 -0.07 -0.02 -0.02 -0.01 -0.00 29 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 30 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 31 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 32 1 0.00 -0.00 -0.00 0.04 -0.02 0.00 -0.02 0.00 -0.00 33 1 -0.00 -0.00 -0.00 -0.14 -0.10 -0.01 -0.00 -0.00 0.00 34 1 -0.00 -0.00 0.00 -0.41 0.02 0.17 -0.04 0.00 0.02 35 1 0.00 -0.00 -0.00 0.44 -0.04 -0.15 0.01 -0.00 -0.01 58 59 60 A A A Frequencies -- 1200.0402 1203.1702 1214.5695 Red. masses -- 1.4823 1.3551 2.3284 Frc consts -- 1.2577 1.1558 2.0237 IR Inten -- 22.2420 27.0151 4.8722 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.02 -0.00 -0.01 0.01 0.01 0.02 2 6 -0.02 -0.01 -0.00 0.00 -0.01 0.00 -0.09 -0.01 -0.04 3 6 0.03 0.00 0.01 -0.01 0.00 -0.00 0.25 -0.07 0.04 4 6 0.03 -0.02 0.00 0.00 -0.00 0.00 0.08 0.03 0.02 5 6 -0.02 -0.02 -0.01 0.00 -0.00 0.00 -0.12 -0.02 -0.02 6 6 -0.09 0.04 -0.01 -0.01 0.00 -0.00 0.01 -0.02 -0.00 7 6 -0.04 -0.00 -0.01 -0.00 -0.00 -0.00 -0.05 0.07 -0.00 8 6 0.04 0.01 0.01 0.00 0.00 0.00 0.03 0.01 0.00 9 1 0.15 -0.06 0.02 0.01 -0.00 0.00 -0.18 0.15 -0.02 10 1 -0.17 -0.07 -0.04 0.01 0.01 0.00 -0.38 -0.10 -0.08 11 8 -0.01 0.06 0.01 -0.00 0.01 0.00 0.02 -0.01 0.00 12 6 0.10 -0.10 0.01 0.01 -0.01 0.00 -0.02 0.01 -0.00 13 1 -0.36 -0.08 -0.17 -0.04 -0.01 -0.02 0.08 0.02 0.03 14 1 -0.39 -0.10 0.01 -0.04 -0.01 0.00 0.08 0.02 0.00 15 1 0.34 0.61 0.13 0.04 0.07 0.01 -0.07 -0.14 -0.03 16 1 0.06 -0.08 0.00 0.04 -0.02 0.00 -0.48 0.20 -0.07 17 1 0.13 0.03 0.02 0.00 -0.00 -0.00 0.12 0.04 0.03 18 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 0.01 19 1 -0.01 0.01 -0.01 -0.03 0.06 -0.03 0.11 -0.21 0.12 20 1 -0.05 -0.02 0.04 -0.00 -0.03 0.05 -0.38 0.13 -0.14 21 6 -0.01 -0.01 -0.01 0.03 -0.00 0.01 -0.05 -0.01 -0.02 22 6 -0.01 0.00 0.00 0.08 0.02 0.01 0.00 0.01 0.00 23 6 0.01 0.00 0.00 -0.06 -0.00 -0.01 0.00 0.02 0.00 24 6 0.01 -0.00 0.00 -0.08 -0.00 -0.01 -0.01 -0.00 -0.00 25 6 0.01 0.00 0.00 -0.06 -0.00 -0.01 0.01 -0.01 0.00 26 6 -0.01 0.01 -0.00 0.07 -0.01 0.01 -0.00 0.00 0.00 27 1 -0.07 0.04 -0.01 0.44 -0.20 0.06 0.08 -0.04 -0.00 28 1 0.06 0.03 0.01 -0.37 -0.20 -0.05 0.01 -0.02 -0.00 29 7 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 30 8 -0.00 -0.00 -0.00 0.02 0.03 0.00 0.00 0.00 0.00 31 8 -0.00 0.00 -0.00 0.02 -0.03 0.00 0.00 -0.00 0.00 32 1 0.05 -0.02 0.00 -0.42 0.18 -0.05 0.00 0.02 -0.00 33 1 -0.03 -0.01 -0.01 0.48 0.27 0.06 0.13 0.09 0.00 34 1 0.08 -0.01 -0.04 0.01 0.01 -0.01 0.19 -0.01 -0.08 35 1 -0.04 0.01 0.01 -0.09 -0.00 0.04 -0.03 0.02 0.03 61 62 63 A A A Frequencies -- 1223.8222 1261.4754 1290.5660 Red. masses -- 2.7506 3.6453 1.5066 Frc consts -- 2.4273 3.4178 1.4784 IR Inten -- 12.9375 443.4351 38.0012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.01 -0.04 -0.00 0.01 0.01 -0.04 0.07 0.04 2 6 -0.02 -0.01 -0.01 -0.01 -0.03 -0.01 -0.03 -0.07 -0.01 3 6 0.06 -0.01 0.00 0.04 0.06 0.02 0.01 0.10 0.00 4 6 0.02 0.00 0.00 -0.10 0.04 -0.01 -0.01 -0.04 -0.01 5 6 -0.02 -0.01 -0.01 0.09 -0.08 0.01 0.01 -0.03 0.00 6 6 0.00 -0.00 0.00 0.32 0.05 0.06 -0.03 0.04 -0.00 7 6 -0.01 0.02 0.00 0.02 -0.01 0.00 -0.04 -0.03 -0.01 8 6 0.01 0.00 0.00 -0.03 -0.09 -0.02 0.02 -0.03 0.00 9 1 -0.06 0.05 -0.01 -0.45 0.17 -0.06 0.16 -0.12 0.01 10 1 -0.07 -0.01 -0.01 -0.10 -0.08 -0.02 0.08 0.04 0.02 11 8 -0.00 0.00 0.00 -0.22 -0.01 -0.04 0.03 -0.00 0.01 12 6 0.00 -0.00 0.00 0.11 0.04 0.03 -0.02 0.00 -0.00 13 1 -0.00 -0.00 -0.00 -0.34 -0.09 -0.09 0.06 0.02 0.02 14 1 -0.01 -0.00 -0.00 -0.34 -0.09 -0.05 0.06 0.02 0.01 15 1 0.00 -0.00 -0.00 0.12 0.11 0.03 -0.04 -0.06 -0.01 16 1 -0.08 0.03 -0.01 -0.17 0.09 -0.02 -0.09 0.04 -0.01 17 1 -0.01 -0.01 -0.01 -0.39 -0.10 -0.07 -0.07 -0.08 -0.03 18 8 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.02 0.04 0.01 19 1 0.04 -0.08 0.04 0.03 -0.07 0.04 0.15 -0.31 0.16 20 1 -0.09 0.03 -0.04 -0.01 -0.02 -0.03 0.53 -0.17 -0.24 21 6 0.33 0.01 0.06 -0.01 -0.01 -0.01 0.02 -0.06 -0.02 22 6 0.04 -0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.00 23 6 -0.07 -0.08 -0.01 -0.00 0.00 -0.00 -0.02 0.01 -0.00 24 6 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 25 6 -0.08 0.07 -0.01 0.01 0.00 0.00 0.02 0.02 0.00 26 6 0.03 0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 27 1 -0.42 0.25 -0.05 -0.01 0.01 -0.01 -0.10 0.07 -0.03 28 1 -0.20 -0.00 -0.02 -0.01 -0.01 -0.00 -0.07 -0.04 -0.01 29 7 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 30 8 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 31 8 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.23 0.00 -0.02 0.01 -0.00 -0.00 0.05 -0.03 0.00 33 1 -0.34 -0.25 -0.04 0.03 0.03 -0.00 0.07 0.06 0.00 34 1 -0.34 -0.01 0.05 0.13 -0.02 -0.08 0.43 -0.09 -0.32 35 1 -0.40 0.02 0.06 -0.03 0.01 0.05 -0.08 0.02 0.16 64 65 66 A A A Frequencies -- 1295.8118 1330.1287 1336.8341 Red. masses -- 1.6377 2.5780 1.3995 Frc consts -- 1.6202 2.6874 1.4736 IR Inten -- 111.9387 25.3039 1.6367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.03 0.10 -0.01 -0.05 -0.09 0.01 0.04 2 6 -0.10 0.04 0.04 -0.02 -0.00 -0.04 0.05 -0.00 0.04 3 6 0.08 0.09 0.01 0.02 0.11 0.03 -0.03 -0.08 -0.02 4 6 -0.01 -0.03 -0.00 -0.10 -0.08 -0.02 -0.04 -0.01 -0.01 5 6 0.00 -0.04 -0.00 0.06 -0.07 0.00 -0.01 0.02 -0.00 6 6 -0.01 0.05 0.00 -0.03 0.22 0.02 0.00 0.08 0.01 7 6 -0.04 -0.01 -0.01 -0.08 -0.06 -0.02 0.03 0.01 0.01 8 6 0.04 -0.04 0.00 0.11 -0.08 0.01 0.02 -0.01 0.00 9 1 0.06 -0.06 -0.00 -0.28 0.17 -0.02 -0.35 0.23 -0.04 10 1 -0.03 -0.00 -0.01 -0.20 -0.12 -0.05 -0.26 -0.15 -0.06 11 8 0.02 -0.01 0.00 0.04 -0.03 0.00 0.00 -0.02 -0.00 12 6 -0.01 0.00 -0.00 -0.04 0.02 -0.01 -0.01 0.01 -0.00 13 1 0.04 0.01 0.01 0.12 0.03 0.05 0.03 -0.00 0.02 14 1 0.04 0.01 0.00 0.13 0.03 -0.00 0.04 -0.00 -0.01 15 1 -0.03 -0.06 -0.01 -0.08 -0.09 -0.02 -0.01 0.00 -0.00 16 1 -0.14 0.04 -0.02 0.15 -0.14 0.01 0.35 -0.21 0.04 17 1 -0.14 -0.10 -0.04 0.32 0.13 0.06 0.36 0.19 0.08 18 8 0.04 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.01 -0.00 19 1 -0.23 0.47 -0.24 0.02 -0.04 0.02 -0.01 0.02 -0.01 20 1 0.15 -0.18 0.34 -0.20 -0.05 0.20 0.01 0.13 -0.22 21 6 0.03 0.07 -0.02 -0.03 -0.04 0.02 0.03 0.01 -0.01 22 6 -0.01 -0.02 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 23 6 0.02 -0.02 0.00 -0.01 0.02 -0.00 0.00 -0.01 0.00 24 6 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 25 6 -0.03 -0.01 -0.00 0.03 0.01 0.00 -0.01 0.00 -0.00 26 6 0.02 -0.02 0.01 -0.02 0.01 -0.01 0.01 -0.01 0.00 27 1 0.07 -0.05 -0.01 -0.02 0.01 0.01 -0.01 0.01 -0.01 28 1 0.04 0.04 0.00 -0.03 -0.03 0.00 0.01 0.02 -0.00 29 7 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.03 -0.00 -0.00 30 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 31 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 32 1 -0.09 0.03 -0.01 0.06 -0.02 0.01 -0.03 0.01 -0.01 33 1 -0.12 -0.09 -0.03 0.07 0.05 0.02 -0.05 -0.03 -0.02 34 1 0.15 -0.04 -0.07 -0.43 0.08 0.28 0.37 -0.07 -0.25 35 1 0.40 -0.01 -0.38 -0.25 -0.01 0.20 0.22 0.00 -0.17 67 68 69 A A A Frequencies -- 1341.6579 1342.8214 1355.4440 Red. masses -- 1.5021 5.9500 4.1725 Frc consts -- 1.5931 6.3212 4.5166 IR Inten -- 149.6080 870.3725 24.7008 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 -0.03 0.00 0.01 0.03 -0.03 -0.01 2 6 -0.01 0.01 0.02 0.00 0.02 0.02 0.02 -0.04 -0.05 3 6 0.01 -0.00 -0.00 -0.00 -0.03 -0.01 -0.01 0.01 0.01 4 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 5 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 6 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.00 7 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 -0.00 8 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 9 1 0.01 -0.00 -0.00 -0.07 0.05 -0.01 -0.02 0.01 0.01 10 1 -0.01 -0.00 -0.00 -0.06 -0.03 -0.01 0.00 -0.00 0.00 11 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 12 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 14 1 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 15 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 16 1 -0.01 0.01 -0.00 0.09 -0.05 0.01 0.02 -0.01 0.00 17 1 -0.02 -0.01 -0.00 0.06 0.03 0.01 0.05 0.02 0.01 18 8 0.01 -0.01 -0.00 0.00 -0.01 -0.01 -0.02 0.03 0.01 19 1 -0.06 0.12 -0.06 -0.04 0.08 -0.04 0.12 -0.24 0.13 20 1 -0.00 0.04 -0.03 0.01 0.02 0.02 0.04 -0.14 0.14 21 6 0.00 -0.04 0.00 0.02 -0.02 -0.00 -0.03 0.24 -0.00 22 6 -0.02 -0.04 -0.00 -0.03 -0.03 -0.00 -0.17 -0.12 -0.02 23 6 -0.05 -0.00 -0.01 -0.01 -0.00 -0.00 0.18 -0.09 0.02 24 6 0.01 0.13 0.00 -0.11 0.09 -0.01 -0.01 0.22 0.00 25 6 0.04 0.01 0.00 0.05 0.00 0.01 -0.17 -0.11 -0.02 26 6 0.03 -0.04 0.00 0.01 -0.03 0.00 0.17 -0.10 0.02 27 1 -0.45 0.21 -0.05 -0.19 0.07 -0.03 -0.09 0.04 -0.01 28 1 -0.36 -0.25 -0.05 -0.40 -0.29 -0.05 0.13 0.08 0.02 29 7 -0.08 0.01 -0.01 0.43 0.03 0.05 -0.00 0.03 -0.00 30 8 0.01 0.02 0.00 -0.16 -0.23 -0.02 -0.02 -0.02 -0.00 31 8 0.05 -0.05 0.00 -0.16 0.19 -0.02 0.02 -0.02 0.00 32 1 0.42 -0.26 0.05 0.13 -0.07 0.02 -0.10 0.07 -0.02 33 1 0.39 0.21 0.05 0.39 0.23 0.04 0.14 0.08 0.02 34 1 -0.11 -0.00 0.04 0.02 -0.06 -0.08 0.33 0.05 -0.05 35 1 0.16 -0.02 -0.06 0.20 0.01 -0.18 -0.57 0.06 0.25 70 71 72 A A A Frequencies -- 1386.5011 1393.1875 1445.6674 Red. masses -- 1.4528 1.4496 2.8146 Frc consts -- 1.6454 1.6578 3.4658 IR Inten -- 3.0804 41.7005 18.8823 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.00 -0.07 -0.02 0.04 0.00 -0.04 -0.02 2 6 -0.07 0.04 -0.07 0.11 0.01 -0.11 -0.00 -0.01 0.01 3 6 0.01 -0.06 -0.00 -0.02 0.01 0.02 -0.00 -0.00 -0.00 4 6 0.05 0.01 0.01 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 5 6 -0.08 0.03 -0.01 0.03 -0.00 0.00 0.00 -0.00 0.00 6 6 0.02 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 7 6 0.09 0.04 0.02 -0.03 -0.01 -0.01 -0.00 -0.00 -0.00 8 6 -0.04 -0.01 -0.01 0.01 0.01 0.00 0.00 -0.00 0.00 9 1 -0.14 0.04 -0.01 0.04 -0.01 0.02 -0.00 0.00 -0.00 10 1 -0.25 -0.14 -0.06 0.11 0.06 0.03 0.00 0.00 0.00 11 8 -0.01 -0.01 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 1 -0.00 -0.02 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 14 1 0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.02 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 16 1 0.22 -0.16 0.02 -0.06 0.05 -0.01 -0.00 0.00 0.00 17 1 0.04 -0.00 0.01 -0.01 0.01 0.01 0.01 0.01 -0.00 18 8 0.00 0.03 0.01 -0.03 0.04 0.02 0.00 -0.00 -0.00 19 1 0.07 -0.14 0.07 0.19 -0.39 0.20 -0.00 0.01 -0.00 20 1 0.57 -0.42 0.44 -0.39 -0.13 0.59 0.03 0.01 -0.06 21 6 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.18 -0.00 22 6 0.01 0.00 0.00 0.02 -0.00 0.00 0.16 -0.03 0.02 23 6 -0.01 0.01 -0.00 -0.02 -0.00 -0.00 -0.13 -0.04 -0.02 24 6 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.01 0.13 0.00 25 6 0.01 0.00 0.00 0.02 0.01 0.00 0.14 -0.04 0.02 26 6 -0.01 0.00 -0.00 -0.01 -0.01 0.00 -0.16 -0.03 -0.02 27 1 0.01 -0.01 0.00 -0.00 -0.01 -0.01 0.37 -0.33 0.04 28 1 -0.01 -0.01 -0.00 -0.05 -0.04 -0.01 -0.17 -0.25 -0.03 29 7 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.10 0.00 30 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 -0.00 31 8 0.00 -0.00 0.00 0.01 -0.01 0.00 0.03 -0.05 0.00 32 1 0.02 -0.01 0.00 0.04 -0.03 0.01 0.20 -0.24 0.02 33 1 -0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.33 -0.35 -0.04 34 1 -0.16 -0.00 0.09 0.07 -0.11 -0.12 0.25 0.10 0.03 35 1 -0.03 0.02 -0.00 0.24 0.03 -0.31 -0.27 -0.02 0.16 73 74 75 A A A Frequencies -- 1452.9997 1473.6394 1478.8975 Red. masses -- 2.5235 1.1750 1.1209 Frc consts -- 3.1389 1.5034 1.4444 IR Inten -- 4.6341 12.0255 8.3555 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 -0.07 -0.01 -0.06 2 6 0.06 -0.05 0.00 0.00 0.00 -0.00 0.01 0.00 -0.02 3 6 -0.02 0.15 0.02 -0.02 -0.00 -0.00 -0.00 0.00 0.00 4 6 0.15 -0.03 0.02 -0.01 0.02 0.00 0.01 0.00 0.00 5 6 -0.13 -0.03 -0.03 0.04 -0.02 0.00 -0.00 -0.00 -0.00 6 6 0.01 0.14 0.02 0.01 -0.01 0.00 -0.00 0.00 -0.00 7 6 0.15 -0.03 0.02 0.02 0.02 0.01 0.00 0.00 0.00 8 6 -0.14 -0.03 -0.03 0.00 -0.02 -0.00 0.00 -0.00 0.00 9 1 0.23 -0.28 0.01 -0.08 0.03 -0.01 -0.00 0.00 0.00 10 1 -0.23 -0.25 -0.07 -0.07 -0.03 -0.02 -0.00 -0.00 -0.00 11 8 -0.01 -0.04 -0.00 -0.03 -0.02 -0.01 0.00 0.00 0.00 12 6 -0.02 0.01 -0.00 -0.05 -0.08 -0.02 0.00 0.00 0.00 13 1 0.10 -0.06 0.08 0.40 0.39 -0.10 -0.02 -0.02 0.01 14 1 0.13 -0.05 -0.05 0.32 0.35 0.31 -0.02 -0.02 -0.02 15 1 0.01 0.10 0.01 0.16 0.51 0.08 -0.01 -0.03 -0.01 16 1 0.21 -0.26 0.01 -0.14 0.09 -0.01 0.00 -0.00 -0.00 17 1 -0.31 -0.28 -0.07 -0.07 -0.01 -0.01 -0.01 -0.01 0.00 18 8 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 1 0.01 -0.01 0.01 0.00 -0.01 0.00 0.02 -0.03 0.02 20 1 -0.47 0.18 -0.08 0.02 -0.01 0.01 -0.03 -0.03 0.09 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.01 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 23 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 24 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 25 6 -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 0.00 0.00 0.00 0.01 -0.00 0.00 27 1 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.03 0.02 -0.00 28 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.00 29 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 30 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 31 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 32 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 33 1 0.01 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.00 34 1 0.05 -0.02 -0.05 0.02 0.03 0.02 0.31 0.51 0.36 35 1 0.00 0.01 -0.02 0.02 -0.02 0.03 0.37 -0.35 0.48 76 77 78 A A A Frequencies -- 1485.7958 1497.2380 1513.1261 Red. masses -- 1.0449 1.0615 10.2630 Frc consts -- 1.3591 1.4021 13.8444 IR Inten -- 12.8418 43.7914 532.5790 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 -0.01 0.04 -0.00 2 6 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.01 3 6 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 4 6 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 5 6 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 6 6 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 7 6 -0.00 -0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 9 1 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 10 1 0.00 0.00 -0.00 -0.04 -0.03 -0.01 -0.01 -0.00 -0.00 11 8 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 12 6 0.01 0.01 -0.06 0.04 -0.03 0.00 0.00 0.00 0.00 13 1 0.47 -0.02 0.15 -0.23 0.47 -0.35 -0.00 -0.01 0.00 14 1 -0.49 -0.00 -0.02 -0.36 0.39 0.34 0.00 -0.01 -0.00 15 1 -0.12 -0.08 0.70 -0.11 -0.42 -0.06 0.00 0.00 0.00 16 1 0.00 0.00 -0.02 0.04 -0.04 0.00 -0.01 0.00 -0.00 17 1 -0.00 -0.00 0.00 -0.02 -0.02 -0.00 -0.01 -0.00 0.00 18 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 19 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 1 -0.00 -0.00 0.00 -0.03 0.01 -0.00 -0.00 -0.00 0.03 21 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.24 -0.00 22 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.11 -0.00 23 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.12 -0.04 0.01 24 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.05 -0.00 25 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.11 -0.04 -0.01 26 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.03 0.10 0.00 27 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.14 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.18 0.17 0.02 29 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 0.65 0.01 30 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.11 -0.26 -0.02 31 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.13 -0.26 0.01 32 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.24 0.17 -0.03 33 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.06 0.10 -0.01 34 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.14 0.04 0.06 35 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.29 -0.07 0.01 79 80 81 A A A Frequencies -- 1526.4281 1541.1043 1611.8077 Red. masses -- 2.2699 2.3471 6.1794 Frc consts -- 3.1161 3.2843 9.4585 IR Inten -- 12.6108 172.1509 23.9267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.00 0.00 0.00 -0.03 0.00 -0.00 -0.01 0.04 0.00 3 6 -0.00 -0.00 -0.00 0.14 -0.01 0.02 0.01 -0.33 -0.04 4 6 0.00 0.00 0.00 -0.07 -0.08 -0.02 0.07 0.19 0.03 5 6 0.00 -0.00 0.00 -0.10 0.09 -0.01 0.12 -0.23 -0.00 6 6 -0.00 -0.00 -0.00 0.17 0.01 0.03 -0.02 0.36 0.04 7 6 0.00 0.00 0.00 -0.10 -0.10 -0.03 -0.04 -0.20 -0.03 8 6 0.00 -0.00 0.00 -0.08 0.10 -0.00 -0.14 0.22 -0.00 9 1 -0.01 0.01 -0.00 0.40 -0.20 0.05 0.37 -0.10 0.05 10 1 -0.01 -0.00 -0.00 0.38 0.14 0.08 0.23 -0.08 0.03 11 8 0.00 0.00 0.00 -0.04 -0.01 -0.01 0.02 -0.04 -0.00 12 6 0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.01 0.01 -0.00 13 1 -0.00 -0.00 0.00 0.10 0.15 -0.06 -0.00 0.01 0.01 14 1 -0.00 -0.00 -0.00 0.07 0.13 0.12 -0.00 0.01 -0.00 15 1 -0.00 -0.00 -0.00 0.03 0.12 0.02 -0.04 -0.08 -0.02 16 1 -0.01 0.00 -0.00 0.43 -0.22 0.05 -0.37 0.06 -0.06 17 1 -0.00 -0.00 -0.00 0.38 0.13 0.07 -0.29 0.02 -0.04 18 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 19 1 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 20 1 0.01 0.00 -0.00 -0.03 -0.01 0.01 0.26 -0.08 0.04 21 6 0.13 0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.06 -0.10 -0.01 -0.00 -0.00 0.00 0.01 0.00 0.00 23 6 -0.12 0.10 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.00 24 6 0.13 0.00 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 25 6 -0.11 -0.11 -0.02 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 26 6 -0.06 0.09 -0.01 -0.00 0.00 0.00 0.01 -0.00 0.00 27 1 0.43 -0.15 0.05 0.00 -0.00 -0.00 -0.01 0.01 -0.00 28 1 0.41 0.22 0.05 0.01 0.00 0.00 0.00 0.01 0.00 29 7 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 30 8 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 31 8 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 0.43 -0.18 0.05 0.01 -0.00 0.00 0.01 -0.01 0.00 33 1 0.43 0.20 0.05 0.01 0.00 0.00 -0.01 -0.01 0.00 34 1 -0.05 -0.03 -0.02 0.00 0.02 0.02 -0.01 -0.00 -0.00 35 1 -0.05 0.02 -0.04 0.01 -0.01 0.01 0.01 0.01 -0.02 82 83 84 A A A Frequencies -- 1627.6147 1631.6194 1642.4030 Red. masses -- 6.9540 5.6758 5.6330 Frc consts -- 10.8539 8.9026 8.9527 IR Inten -- 35.9121 107.5388 99.8929 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 0.00 0.03 -0.00 0.01 0.01 -0.00 -0.00 2 6 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.02 0.01 0.01 3 6 0.00 -0.00 0.00 0.00 0.01 0.00 -0.21 -0.04 -0.04 4 6 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.29 0.10 0.06 5 6 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.24 0.04 -0.04 6 6 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.17 0.05 0.03 7 6 0.00 -0.00 0.00 0.01 0.01 0.00 -0.29 -0.08 -0.06 8 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.28 -0.07 0.04 9 1 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.27 0.28 -0.01 10 1 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.26 0.22 0.07 11 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.00 13 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.06 0.07 -0.03 14 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.05 0.06 0.06 15 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 16 1 -0.00 0.00 -0.00 0.00 0.01 0.00 0.18 -0.23 0.01 17 1 -0.00 0.00 0.00 0.02 0.01 0.00 -0.37 -0.23 -0.08 18 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 19 1 -0.00 -0.00 0.00 0.01 -0.02 0.01 -0.01 0.01 -0.01 20 1 0.00 0.00 0.00 -0.02 -0.01 0.01 0.07 0.00 -0.02 21 6 -0.02 -0.30 -0.01 -0.23 0.03 -0.03 -0.01 -0.00 -0.00 22 6 0.13 0.21 0.02 0.29 0.07 0.04 0.01 0.00 0.00 23 6 0.06 -0.22 0.01 -0.28 0.08 -0.03 -0.01 0.00 -0.00 24 6 0.00 0.43 0.01 0.12 -0.05 0.01 0.00 0.00 0.00 25 6 -0.12 -0.25 -0.02 -0.25 -0.04 -0.03 -0.01 -0.00 -0.00 26 6 -0.06 0.18 -0.00 0.32 -0.09 0.04 0.01 -0.00 0.00 27 1 0.28 0.02 0.04 -0.37 0.27 -0.04 -0.01 0.01 -0.00 28 1 0.32 0.00 0.04 0.16 0.23 0.02 0.00 0.01 0.00 29 7 0.01 -0.15 -0.00 0.05 0.02 0.01 0.00 -0.00 0.00 30 8 0.00 0.04 0.00 -0.02 -0.03 -0.00 -0.00 -0.00 -0.00 31 8 -0.01 0.05 -0.00 -0.02 0.02 -0.00 -0.00 0.00 -0.00 32 1 -0.24 -0.09 -0.03 0.25 -0.21 0.03 0.01 -0.01 0.00 33 1 -0.37 -0.10 -0.04 -0.28 -0.30 -0.03 -0.01 -0.01 -0.00 34 1 -0.14 -0.01 0.02 0.03 -0.03 -0.02 -0.01 -0.00 -0.00 35 1 0.20 -0.03 -0.01 -0.02 0.03 -0.02 -0.01 0.01 -0.00 85 86 87 A A A Frequencies -- 3003.9719 3019.0104 3046.9890 Red. masses -- 1.0839 1.0330 1.0594 Frc consts -- 5.7627 5.5471 5.7951 IR Inten -- 51.3682 69.9328 31.9845 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.06 2 6 -0.03 -0.07 -0.03 0.00 0.00 0.00 -0.00 -0.01 -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 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 11 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 -0.00 -0.00 -0.00 -0.00 -0.05 -0.01 -0.00 0.00 0.00 13 1 -0.00 0.00 0.01 -0.21 0.30 0.56 0.00 -0.00 -0.00 14 1 -0.00 0.00 -0.01 -0.02 0.41 -0.52 -0.00 0.00 -0.00 15 1 0.00 -0.00 0.00 0.31 -0.12 0.04 0.00 -0.00 0.00 16 1 0.00 0.00 -0.00 -0.01 -0.02 -0.00 0.00 0.00 0.00 17 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 18 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 20 1 0.30 0.86 0.39 -0.00 -0.01 -0.00 0.02 0.07 0.03 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 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 24 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 6 -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 -0.01 -0.01 -0.00 28 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 29 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 30 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 31 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -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 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 34 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.20 -0.50 0.46 35 1 -0.04 -0.11 -0.04 0.00 0.00 0.00 0.19 0.63 0.24 88 89 90 A A A Frequencies -- 3081.3688 3090.6637 3138.9303 Red. masses -- 1.1070 1.1045 1.1012 Frc consts -- 6.1929 6.2163 6.3927 IR Inten -- 45.9564 21.5039 26.0762 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.09 0.02 -0.00 0.00 0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.01 -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 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 11 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 6 0.02 0.01 -0.09 -0.00 -0.00 -0.00 -0.08 0.05 -0.01 13 1 -0.23 0.33 0.58 -0.00 0.00 0.00 0.06 -0.09 -0.19 14 1 0.03 -0.45 0.54 -0.00 0.00 -0.00 -0.01 -0.13 0.18 15 1 0.00 0.00 -0.02 0.00 -0.00 0.00 0.88 -0.33 0.12 16 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.01 17 1 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.01 -0.00 18 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 19 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 20 1 0.00 0.00 0.00 0.03 0.08 0.04 -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 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 24 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 25 6 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 -0.01 -0.01 -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 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 31 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -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 1 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 0.00 -0.20 0.48 -0.47 0.00 -0.00 0.00 35 1 -0.00 -0.00 -0.00 0.19 0.62 0.26 -0.00 -0.00 -0.00 91 92 93 A A A Frequencies -- 3159.3805 3173.1474 3176.4949 Red. masses -- 1.0884 1.0890 1.0904 Frc consts -- 6.4011 6.4605 6.4825 IR Inten -- 15.9574 10.0505 10.2955 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 0.04 -0.08 -0.00 0.00 -0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.01 0.01 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 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 6 -0.04 -0.07 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 1 0.48 0.80 0.18 0.02 0.04 0.01 0.00 0.00 0.00 10 1 0.14 -0.27 -0.01 -0.03 0.05 0.00 0.00 -0.00 -0.00 11 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 13 1 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 14 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 15 1 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 16 1 0.01 0.02 0.00 -0.10 -0.17 -0.04 -0.00 -0.00 -0.00 17 1 0.01 -0.02 -0.00 -0.44 0.87 0.01 -0.00 0.01 0.00 18 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 19 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 1 0.01 0.01 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 0.05 -0.07 0.01 23 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 24 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 25 6 -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 0.02 0.03 0.00 28 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 29 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 30 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 31 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.11 -0.01 33 1 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.52 0.84 -0.06 34 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 35 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 94 95 96 A A A Frequencies -- 3184.1492 3185.3314 3207.5234 Red. masses -- 1.0931 1.0905 1.0915 Frc consts -- 6.5297 6.5192 6.6162 IR Inten -- 12.5389 8.5718 8.3330 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 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.02 0.00 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 -0.07 -0.02 6 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 6 0.04 -0.07 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.16 0.25 0.06 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 10 1 -0.44 0.84 0.02 0.01 -0.01 -0.00 -0.00 0.00 -0.00 11 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.02 14 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 15 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.00 16 1 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.49 0.82 0.17 17 1 0.03 -0.06 -0.00 -0.00 0.00 0.00 -0.09 0.18 0.00 18 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 19 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 20 1 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 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 25 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 -0.04 -0.08 -0.01 -0.00 -0.00 -0.00 27 1 0.01 0.01 0.00 0.45 0.87 0.07 0.00 0.00 0.00 28 1 0.00 -0.00 0.00 0.08 -0.13 0.01 0.00 -0.00 0.00 29 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 31 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.00 -0.00 -0.00 0.01 0.02 0.00 0.00 0.00 0.00 33 1 -0.00 0.00 -0.00 0.02 -0.03 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 35 1 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.00 0.00 0.00 97 98 99 A A A Frequencies -- 3223.1322 3223.6421 3807.1644 Red. masses -- 1.0926 1.0926 1.0664 Frc consts -- 6.6877 6.6897 9.1067 IR Inten -- 1.3983 1.7541 61.0754 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 -0.00 -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 -0.00 -0.00 0.00 10 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 12 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 -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 -0.00 0.00 -0.00 15 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 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 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 18 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 -0.01 -0.05 19 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.50 0.12 0.86 20 1 -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 0.01 -0.01 0.00 -0.00 -0.00 0.00 23 6 -0.00 -0.00 -0.00 -0.04 -0.08 -0.01 0.00 0.00 0.00 24 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 25 6 0.05 -0.07 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 26 6 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 27 1 0.07 0.13 0.01 -0.01 -0.02 -0.00 -0.00 0.00 0.00 28 1 -0.53 0.83 -0.05 0.03 -0.04 0.00 -0.00 0.00 -0.00 29 7 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 30 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 31 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 32 1 0.03 0.05 0.00 0.46 0.87 0.06 -0.00 -0.00 -0.00 33 1 0.00 -0.01 0.00 -0.07 0.10 -0.01 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 35 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 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 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 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 7 and mass 14.00307 Atom 30 has atomic number 8 and mass 15.99491 Atom 31 has atomic number 8 and mass 15.99491 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Molecular mass: 273.10011 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1176.137898 18013.692286 18613.190148 X 0.999993 0.003406 0.001532 Y -0.003436 0.999788 0.020303 Z -0.001462 -0.020308 0.999793 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07364 0.00481 0.00465 Rotational constants (GHZ): 1.53446 0.10019 0.09696 Zero-point vibrational energy 724876.6 (Joules/Mol) 173.24967 (Kcal/Mol) Warning -- explicit consideration of 27 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.44 35.70 41.84 60.11 78.80 (Kelvin) 90.45 144.36 201.61 225.62 250.73 319.97 345.86 388.22 408.96 423.45 440.59 532.10 541.21 601.40 614.62 616.36 646.98 718.99 767.03 785.69 788.10 825.86 929.50 933.92 943.35 1027.68 1076.09 1094.23 1122.07 1180.19 1184.79 1208.24 1209.72 1224.79 1251.06 1282.73 1292.26 1379.20 1401.72 1422.21 1430.51 1439.36 1475.71 1485.64 1492.76 1507.44 1610.58 1622.15 1633.15 1682.23 1705.87 1711.66 1726.59 1731.09 1747.49 1760.81 1814.98 1856.84 1864.38 1913.76 1923.41 1930.35 1932.02 1950.18 1994.87 2004.49 2079.99 2090.54 2120.24 2127.80 2137.73 2154.19 2177.05 2196.19 2217.31 2319.03 2341.77 2347.54 2363.05 4322.05 4343.68 4383.94 4433.40 4446.78 4516.22 4545.64 4565.45 4570.27 4581.28 4582.98 4614.91 4637.37 4638.10 5477.66 Zero-point correction= 0.276091 (Hartree/Particle) Thermal correction to Energy= 0.294216 Thermal correction to Enthalpy= 0.295160 Thermal correction to Gibbs Free Energy= 0.226477 Sum of electronic and zero-point Energies= -936.196213 Sum of electronic and thermal Energies= -936.178088 Sum of electronic and thermal Enthalpies= -936.177144 Sum of electronic and thermal Free Energies= -936.245827 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 184.623 68.357 144.556 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.713 Rotational 0.889 2.981 34.333 Vibrational 182.846 62.396 67.511 Vibration 1 0.593 1.986 6.802 Vibration 2 0.593 1.985 6.206 Vibration 3 0.593 1.984 5.891 Vibration 4 0.594 1.980 5.173 Vibration 5 0.596 1.976 4.637 Vibration 6 0.597 1.972 4.365 Vibration 7 0.604 1.949 3.448 Vibration 8 0.615 1.913 2.802 Vibration 9 0.620 1.895 2.588 Vibration 10 0.627 1.874 2.389 Vibration 11 0.648 1.807 1.940 Vibration 12 0.657 1.779 1.800 Vibration 13 0.674 1.729 1.597 Vibration 14 0.683 1.703 1.508 Vibration 15 0.689 1.684 1.449 Vibration 16 0.697 1.662 1.383 Vibration 17 0.742 1.534 1.081 Vibration 18 0.747 1.521 1.055 Vibration 19 0.781 1.431 0.899 Vibration 20 0.789 1.411 0.868 Vibration 21 0.790 1.408 0.864 Vibration 22 0.809 1.362 0.797 Vibration 23 0.855 1.251 0.659 Vibration 24 0.888 1.177 0.580 Vibration 25 0.901 1.148 0.552 Vibration 26 0.903 1.145 0.549 Vibration 27 0.930 1.087 0.497 Q Log10(Q) Ln(Q) Total Bot 0.672825-104 -104.172098 -239.865120 Total V=0 0.661904D+23 22.820795 52.546823 Vib (Bot) 0.533555-119 -119.272821 -274.635820 Vib (Bot) 1 0.112718D+02 1.051994 2.422306 Vib (Bot) 2 0.834744D+01 0.921553 2.121955 Vib (Bot) 3 0.712060D+01 0.852517 1.962992 Vib (Bot) 4 0.495131D+01 0.694720 1.599653 Vib (Bot) 5 0.377265D+01 0.576647 1.327778 Vib (Bot) 6 0.328387D+01 0.516386 1.189022 Vib (Bot) 7 0.204529D+01 0.310754 0.715539 Vib (Bot) 8 0.145107D+01 0.161689 0.372303 Vib (Bot) 9 0.129047D+01 0.110749 0.255009 Vib (Bot) 10 0.115480D+01 0.062507 0.143927 Vib (Bot) 11 0.888550D+00 -0.051318 -0.118164 Vib (Bot) 12 0.815561D+00 -0.088543 -0.203879 Vib (Bot) 13 0.716304D+00 -0.144903 -0.333650 Vib (Bot) 14 0.674879D+00 -0.170774 -0.393223 Vib (Bot) 15 0.648221D+00 -0.188277 -0.433524 Vib (Bot) 16 0.618849D+00 -0.208415 -0.479893 Vib (Bot) 17 0.492337D+00 -0.307737 -0.708591 Vib (Bot) 18 0.481947D+00 -0.317000 -0.729920 Vib (Bot) 19 0.420717D+00 -0.376010 -0.865796 Vib (Bot) 20 0.408773D+00 -0.388517 -0.894594 Vib (Bot) 21 0.407241D+00 -0.390148 -0.898350 Vib (Bot) 22 0.381459D+00 -0.418552 -0.963753 Vib (Bot) 23 0.328971D+00 -0.482843 -1.111787 Vib (Bot) 24 0.299117D+00 -0.524158 -1.206919 Vib (Bot) 25 0.288461D+00 -0.539913 -1.243196 Vib (Bot) 26 0.287114D+00 -0.541946 -1.247877 Vib (Bot) 27 0.267065D+00 -0.573383 -1.320262 Vib (V=0) 0.524894D+08 7.720072 17.776123 Vib (V=0) 1 0.117829D+02 1.071252 2.466650 Vib (V=0) 2 0.886240D+01 0.947552 2.181818 Vib (V=0) 3 0.763813D+01 0.882987 2.033153 Vib (V=0) 4 0.547650D+01 0.738503 1.700465 Vib (V=0) 5 0.430564D+01 0.634038 1.459926 Vib (V=0) 6 0.382171D+01 0.582258 1.340699 Vib (V=0) 7 0.260552D+01 0.415894 0.957631 Vib (V=0) 8 0.203480D+01 0.308522 0.710398 Vib (V=0) 9 0.188395D+01 0.275070 0.633371 Vib (V=0) 10 0.175840D+01 0.245117 0.564402 Vib (V=0) 11 0.151957D+01 0.181720 0.418427 Vib (V=0) 12 0.145663D+01 0.163349 0.376125 Vib (V=0) 13 0.137355D+01 0.137845 0.317399 Vib (V=0) 14 0.133992D+01 0.127078 0.292608 Vib (V=0) 15 0.131865D+01 0.120130 0.276610 Vib (V=0) 16 0.129560D+01 0.112470 0.258972 Vib (V=0) 17 0.120171D+01 0.079799 0.183745 Vib (V=0) 18 0.119446D+01 0.077171 0.177693 Vib (V=0) 19 0.115345D+01 0.062000 0.142761 Vib (V=0) 20 0.114583D+01 0.059120 0.136129 Vib (V=0) 21 0.114486D+01 0.058753 0.135283 Vib (V=0) 22 0.112890D+01 0.052654 0.121241 Vib (V=0) 23 0.109852D+01 0.040806 0.093960 Vib (V=0) 24 0.108264D+01 0.034485 0.079404 Vib (V=0) 25 0.107724D+01 0.032314 0.074405 Vib (V=0) 26 0.107657D+01 0.032043 0.073781 Vib (V=0) 27 0.106685D+01 0.028105 0.064714 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.177393D+09 8.248937 18.993879 Rotational 0.710864D+07 6.851786 15.776821 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016789 -0.000002596 -0.000006283 2 6 0.000003130 0.000018116 0.000013452 3 6 -0.000008725 -0.000010887 -0.000000788 4 6 0.000005665 0.000006397 -0.000001636 5 6 -0.000000096 -0.000006166 0.000003439 6 6 0.000015269 0.000007959 0.000002666 7 6 -0.000018477 -0.000009168 -0.000008019 8 6 0.000011479 0.000003123 0.000002054 9 1 -0.000001019 -0.000001713 -0.000001633 10 1 0.000004869 0.000003184 -0.000000230 11 8 -0.000007932 0.000008193 -0.000005350 12 6 -0.000002668 -0.000008832 0.000000111 13 1 0.000000125 0.000002536 -0.000002032 14 1 0.000000872 0.000001458 0.000000101 15 1 0.000002698 0.000004171 -0.000000653 16 1 0.000001380 0.000002405 -0.000000032 17 1 -0.000002662 -0.000001973 0.000001853 18 8 0.000012330 -0.000014043 -0.000003670 19 1 -0.000002665 0.000001650 -0.000003654 20 1 -0.000001803 -0.000004542 0.000000683 21 6 0.000005283 -0.000008183 0.000003770 22 6 -0.000009523 0.000002511 -0.000003352 23 6 0.000035849 -0.000000408 0.000015561 24 6 -0.000032984 -0.000000660 -0.000016036 25 6 0.000029580 0.000002795 0.000016656 26 6 -0.000009359 0.000005835 -0.000005577 27 1 -0.000003299 -0.000000545 0.000002960 28 1 -0.000008587 -0.000000791 -0.000003265 29 7 -0.000008678 -0.000001887 0.000003221 30 8 0.000004237 0.000018880 -0.000000461 31 8 0.000005887 -0.000017777 0.000003396 32 1 -0.000007047 -0.000001239 -0.000003069 33 1 -0.000000691 -0.000002633 -0.000000785 34 1 0.000002816 0.000002720 -0.000005172 35 1 0.000001533 0.000002110 0.000001774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035849 RMS 0.000008900 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019605 RMS 0.000004228 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 --- 0.00098 0.00125 0.00215 0.00280 0.00380 Eigenvalues --- 0.00384 0.01295 0.01512 0.01600 0.01712 Eigenvalues --- 0.01724 0.01742 0.01780 0.01944 0.01988 Eigenvalues --- 0.02129 0.02168 0.02242 0.02439 0.02479 Eigenvalues --- 0.02744 0.02819 0.02842 0.02857 0.03131 Eigenvalues --- 0.04161 0.04325 0.04921 0.06383 0.07320 Eigenvalues --- 0.07841 0.08525 0.08567 0.10843 0.10934 Eigenvalues --- 0.11167 0.11303 0.11450 0.11646 0.11875 Eigenvalues --- 0.11944 0.12608 0.12678 0.12770 0.15499 Eigenvalues --- 0.16323 0.17132 0.17402 0.17653 0.17838 Eigenvalues --- 0.18280 0.18625 0.19106 0.19283 0.19324 Eigenvalues --- 0.19452 0.19596 0.20352 0.22017 0.22412 Eigenvalues --- 0.24130 0.26149 0.26890 0.28047 0.28613 Eigenvalues --- 0.30685 0.31216 0.32299 0.32552 0.32865 Eigenvalues --- 0.33228 0.33800 0.34121 0.34171 0.35011 Eigenvalues --- 0.35319 0.35618 0.35625 0.35808 0.35903 Eigenvalues --- 0.35953 0.36356 0.36585 0.37632 0.38533 Eigenvalues --- 0.38622 0.40644 0.41601 0.43827 0.44814 Eigenvalues --- 0.45652 0.45699 0.45897 0.48406 0.50796 Eigenvalues --- 0.52147 0.52258 0.52769 0.73608 Angle between quadratic step and forces= 81.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054373 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91024 0.00001 0.00000 0.00004 0.00004 2.91028 R2 2.84893 -0.00001 0.00000 -0.00003 -0.00003 2.84890 R3 2.06391 0.00000 0.00000 0.00001 0.00001 2.06392 R4 2.06388 0.00000 0.00000 0.00001 0.00001 2.06389 R5 2.86279 -0.00000 0.00000 -0.00001 -0.00001 2.86277 R6 2.71168 -0.00002 0.00000 -0.00008 -0.00008 2.71160 R7 2.07105 0.00000 0.00000 0.00002 0.00002 2.07107 R8 2.63281 0.00001 0.00000 0.00000 0.00000 2.63282 R9 2.64129 -0.00000 0.00000 0.00000 0.00000 2.64130 R10 2.63228 -0.00000 0.00000 0.00001 0.00001 2.63229 R11 2.04782 -0.00000 0.00000 -0.00001 -0.00001 2.04781 R12 2.63869 -0.00001 0.00000 -0.00002 -0.00002 2.63867 R13 2.04238 0.00000 0.00000 0.00001 0.00001 2.04239 R14 2.64134 0.00001 0.00000 0.00004 0.00004 2.64138 R15 2.57784 -0.00001 0.00000 -0.00003 -0.00003 2.57781 R16 2.61960 -0.00001 0.00000 -0.00003 -0.00003 2.61957 R17 2.04700 -0.00000 0.00000 0.00000 0.00000 2.04700 R18 2.04996 0.00000 0.00000 0.00001 0.00001 2.04997 R19 2.69863 -0.00000 0.00000 -0.00002 -0.00002 2.69861 R20 2.06504 0.00000 0.00000 0.00001 0.00001 2.06505 R21 2.06503 0.00000 0.00000 0.00000 0.00000 2.06503 R22 2.05464 0.00000 0.00000 0.00000 0.00000 2.05464 R23 1.82411 -0.00000 0.00000 -0.00001 -0.00001 1.82410 R24 2.64624 -0.00000 0.00000 -0.00000 -0.00000 2.64624 R25 2.64279 0.00001 0.00000 0.00001 0.00001 2.64281 R26 2.61744 -0.00001 0.00000 -0.00004 -0.00004 2.61740 R27 2.04757 0.00000 0.00000 0.00000 0.00000 2.04757 R28 2.62936 0.00001 0.00000 0.00004 0.00004 2.62940 R29 2.04103 0.00000 0.00000 0.00001 0.00001 2.04104 R30 2.62792 0.00001 0.00000 0.00002 0.00002 2.62794 R31 2.76096 -0.00000 0.00000 -0.00004 -0.00004 2.76092 R32 2.61938 -0.00001 0.00000 -0.00003 -0.00003 2.61935 R33 2.04109 0.00001 0.00000 0.00002 0.00002 2.04111 R34 2.04619 -0.00000 0.00000 -0.00000 -0.00000 2.04619 R35 2.32490 -0.00002 0.00000 -0.00002 -0.00002 2.32488 R36 2.32482 -0.00002 0.00000 -0.00002 -0.00002 2.32480 A1 1.98046 0.00000 0.00000 0.00003 0.00003 1.98049 A2 1.87779 0.00000 0.00000 0.00006 0.00006 1.87785 A3 1.89108 -0.00000 0.00000 -0.00007 -0.00007 1.89101 A4 1.91264 -0.00000 0.00000 0.00001 0.00001 1.91265 A5 1.92292 0.00000 0.00000 0.00001 0.00001 1.92293 A6 1.87557 -0.00000 0.00000 -0.00004 -0.00004 1.87553 A7 1.95510 0.00001 0.00000 -0.00000 -0.00000 1.95509 A8 1.86021 -0.00001 0.00000 -0.00007 -0.00007 1.86014 A9 1.89024 -0.00000 0.00000 0.00000 0.00000 1.89024 A10 1.95992 0.00000 0.00000 0.00003 0.00003 1.95996 A11 1.89043 -0.00000 0.00000 0.00001 0.00001 1.89043 A12 1.90647 0.00000 0.00000 0.00003 0.00003 1.90649 A13 2.11938 -0.00001 0.00000 -0.00003 -0.00003 2.11936 A14 2.10295 0.00001 0.00000 0.00003 0.00003 2.10298 A15 2.06073 -0.00000 0.00000 -0.00000 -0.00000 2.06073 A16 2.12098 0.00000 0.00000 0.00000 0.00000 2.12098 A17 2.08855 -0.00000 0.00000 -0.00004 -0.00004 2.08851 A18 2.07362 0.00000 0.00000 0.00003 0.00003 2.07365 A19 2.08766 -0.00000 0.00000 0.00000 0.00000 2.08766 A20 2.08234 0.00000 0.00000 0.00000 0.00000 2.08234 A21 2.11319 -0.00000 0.00000 -0.00000 -0.00000 2.11319 A22 2.08532 -0.00000 0.00000 -0.00001 -0.00001 2.08531 A23 2.17308 -0.00000 0.00000 0.00000 0.00000 2.17308 A24 2.02477 0.00000 0.00000 0.00001 0.00001 2.02479 A25 2.09569 0.00000 0.00000 0.00001 0.00001 2.09571 A26 2.07703 -0.00001 0.00000 -0.00006 -0.00006 2.07697 A27 2.11043 0.00000 0.00000 0.00004 0.00004 2.11048 A28 2.11596 -0.00000 0.00000 -0.00001 -0.00001 2.11596 A29 2.08837 -0.00000 0.00000 -0.00001 -0.00001 2.08837 A30 2.07885 0.00000 0.00000 0.00001 0.00001 2.07886 A31 2.06598 0.00000 0.00000 0.00001 0.00001 2.06599 A32 1.94019 -0.00000 0.00000 0.00000 0.00000 1.94019 A33 1.94020 0.00000 0.00000 0.00001 0.00001 1.94020 A34 1.84667 0.00001 0.00000 0.00003 0.00003 1.84670 A35 1.91387 -0.00000 0.00000 -0.00001 -0.00001 1.91386 A36 1.91086 -0.00000 0.00000 -0.00001 -0.00001 1.91085 A37 1.91078 -0.00000 0.00000 -0.00002 -0.00002 1.91077 A38 1.88764 0.00001 0.00000 0.00007 0.00007 1.88771 A39 2.10073 0.00000 0.00000 0.00002 0.00002 2.10075 A40 2.11299 -0.00000 0.00000 -0.00002 -0.00002 2.11297 A41 2.06946 0.00000 0.00000 -0.00000 -0.00000 2.06945 A42 2.11527 -0.00000 0.00000 -0.00000 -0.00000 2.11526 A43 2.08966 0.00000 0.00000 0.00002 0.00002 2.08968 A44 2.07825 -0.00000 0.00000 -0.00002 -0.00002 2.07823 A45 2.07156 0.00001 0.00000 0.00004 0.00004 2.07159 A46 2.11525 0.00000 0.00000 0.00005 0.00005 2.11530 A47 2.09636 -0.00001 0.00000 -0.00008 -0.00008 2.09628 A48 2.12302 -0.00001 0.00000 -0.00006 -0.00006 2.12296 A49 2.07981 0.00001 0.00000 0.00003 0.00003 2.07984 A50 2.08035 0.00001 0.00000 0.00003 0.00003 2.08037 A51 2.07218 0.00001 0.00000 0.00003 0.00003 2.07222 A52 2.09611 -0.00001 0.00000 -0.00008 -0.00008 2.09603 A53 2.11489 0.00000 0.00000 0.00005 0.00005 2.11494 A54 2.11487 -0.00000 0.00000 -0.00001 -0.00001 2.11486 A55 2.08768 0.00000 0.00000 0.00001 0.00001 2.08769 A56 2.08063 -0.00000 0.00000 0.00000 0.00000 2.08064 A57 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 A58 2.06568 0.00000 0.00000 0.00001 0.00001 2.06569 A59 2.15217 -0.00001 0.00000 -0.00001 -0.00001 2.15216 D1 3.05147 0.00000 0.00000 -0.00008 -0.00008 3.05139 D2 -1.08165 0.00000 0.00000 -0.00009 -0.00009 -1.08174 D3 0.96771 -0.00000 0.00000 -0.00009 -0.00009 0.96762 D4 0.93260 -0.00000 0.00000 -0.00015 -0.00015 0.93244 D5 3.08266 -0.00000 0.00000 -0.00016 -0.00016 3.08250 D6 -1.15117 -0.00000 0.00000 -0.00016 -0.00016 -1.15133 D7 -1.09025 0.00000 0.00000 -0.00011 -0.00011 -1.09036 D8 1.05981 0.00000 0.00000 -0.00011 -0.00011 1.05970 D9 3.10917 -0.00000 0.00000 -0.00011 -0.00011 3.10905 D10 -1.36581 -0.00000 0.00000 0.00030 0.00030 -1.36551 D11 1.77105 -0.00000 0.00000 0.00035 0.00035 1.77140 D12 0.73343 0.00000 0.00000 0.00040 0.00040 0.73383 D13 -2.41289 0.00000 0.00000 0.00045 0.00045 -2.41244 D14 2.79359 0.00000 0.00000 0.00036 0.00036 2.79396 D15 -0.35273 0.00000 0.00000 0.00041 0.00041 -0.35232 D16 1.29495 -0.00000 0.00000 0.00068 0.00068 1.29563 D17 -1.82999 -0.00000 0.00000 0.00072 0.00072 -1.82927 D18 -0.79775 0.00000 0.00000 0.00074 0.00074 -0.79701 D19 2.36049 0.00000 0.00000 0.00078 0.00078 2.36128 D20 -2.90458 0.00000 0.00000 0.00068 0.00068 -2.90389 D21 0.25367 0.00000 0.00000 0.00073 0.00073 0.25439 D22 -3.12777 -0.00000 0.00000 -0.00027 -0.00027 -3.12804 D23 -0.98073 0.00000 0.00000 -0.00030 -0.00030 -0.98103 D24 1.11682 0.00000 0.00000 -0.00025 -0.00025 1.11657 D25 -3.12303 -0.00000 0.00000 0.00003 0.00003 -3.12300 D26 0.02859 0.00000 0.00000 0.00008 0.00008 0.02867 D27 0.00230 -0.00000 0.00000 -0.00001 -0.00001 0.00229 D28 -3.12927 0.00000 0.00000 0.00004 0.00004 -3.12923 D29 3.11845 0.00000 0.00000 -0.00004 -0.00004 3.11841 D30 -0.02575 -0.00000 0.00000 -0.00005 -0.00005 -0.02581 D31 -0.00704 -0.00000 0.00000 -0.00000 -0.00000 -0.00704 D32 3.13194 -0.00000 0.00000 -0.00001 -0.00001 3.13193 D33 0.00394 0.00000 0.00000 0.00002 0.00002 0.00397 D34 -3.13702 0.00000 0.00000 0.00001 0.00001 -3.13701 D35 3.13559 -0.00000 0.00000 -0.00002 -0.00002 3.13557 D36 -0.00537 -0.00000 0.00000 -0.00004 -0.00004 -0.00541 D37 -0.00555 -0.00000 0.00000 -0.00002 -0.00002 -0.00557 D38 3.14118 -0.00000 0.00000 -0.00000 -0.00000 3.14118 D39 3.13541 -0.00000 0.00000 -0.00001 -0.00001 3.13540 D40 -0.00105 0.00000 0.00000 0.00001 0.00001 -0.00104 D41 0.00092 0.00000 0.00000 0.00001 0.00001 0.00093 D42 -3.13220 0.00000 0.00000 0.00003 0.00003 -3.13217 D43 3.13781 -0.00000 0.00000 -0.00001 -0.00001 3.13780 D44 0.00469 0.00000 0.00000 0.00001 0.00001 0.00470 D45 -0.00488 -0.00000 0.00000 -0.00008 -0.00008 -0.00495 D46 -3.14150 -0.00000 0.00000 -0.00006 -0.00006 -3.14155 D47 0.00549 0.00000 0.00000 0.00000 0.00000 0.00549 D48 -3.13350 0.00000 0.00000 0.00001 0.00001 -3.13349 D49 3.13845 -0.00000 0.00000 -0.00002 -0.00002 3.13843 D50 -0.00054 -0.00000 0.00000 -0.00001 -0.00001 -0.00055 D51 -1.06687 0.00000 0.00000 0.00007 0.00007 -1.06679 D52 1.07046 -0.00000 0.00000 0.00006 0.00006 1.07053 D53 -3.13984 0.00000 0.00000 0.00007 0.00007 -3.13977 D54 3.13020 0.00000 0.00000 0.00008 0.00008 3.13028 D55 -0.01783 0.00000 0.00000 0.00007 0.00007 -0.01776 D56 -0.00678 0.00000 0.00000 0.00003 0.00003 -0.00675 D57 3.12838 0.00000 0.00000 0.00002 0.00002 3.12840 D58 -3.13208 -0.00000 0.00000 -0.00009 -0.00009 -3.13217 D59 0.01087 -0.00000 0.00000 -0.00011 -0.00011 0.01076 D60 0.00486 -0.00000 0.00000 -0.00004 -0.00004 0.00482 D61 -3.13537 -0.00000 0.00000 -0.00006 -0.00006 -3.13543 D62 0.00350 0.00000 0.00000 0.00001 0.00001 0.00351 D63 3.13893 -0.00000 0.00000 -0.00000 -0.00000 3.13893 D64 -3.13170 0.00000 0.00000 0.00002 0.00002 -3.13168 D65 0.00373 0.00000 0.00000 0.00001 0.00001 0.00374 D66 0.00184 -0.00000 0.00000 -0.00004 -0.00004 0.00180 D67 3.13951 -0.00000 0.00000 -0.00003 -0.00003 3.13948 D68 -3.13366 -0.00000 0.00000 -0.00003 -0.00003 -3.13369 D69 0.00401 -0.00000 0.00000 -0.00002 -0.00002 0.00399 D70 -0.00369 0.00000 0.00000 0.00003 0.00003 -0.00367 D71 3.13737 -0.00000 0.00000 -0.00001 -0.00001 3.13736 D72 -3.14136 0.00000 0.00000 0.00002 0.00002 -3.14134 D73 -0.00030 -0.00000 0.00000 -0.00002 -0.00002 -0.00032 D74 0.00485 -0.00000 0.00000 0.00004 0.00004 0.00489 D75 -3.13740 0.00000 0.00000 0.00008 0.00008 -3.13732 D76 -3.14057 -0.00000 0.00000 0.00005 0.00005 -3.14052 D77 0.00037 0.00000 0.00000 0.00008 0.00008 0.00045 D78 0.00025 0.00000 0.00000 0.00002 0.00002 0.00026 D79 3.14049 0.00000 0.00000 0.00004 0.00004 3.14053 D80 -3.14080 0.00000 0.00000 0.00005 0.00005 -3.14075 D81 -0.00056 0.00000 0.00000 0.00007 0.00007 -0.00049 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002337 0.001800 NO RMS Displacement 0.000544 0.001200 YES Predicted change in Energy=-9.355091D-09 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5401 -DE/DX = 0.0 ! ! R2 R(1,21) 1.5076 -DE/DX = 0.0 ! ! R3 R(1,34) 1.0922 -DE/DX = 0.0 ! ! R4 R(1,35) 1.0922 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5149 -DE/DX = 0.0 ! ! R6 R(2,18) 1.4349 -DE/DX = 0.0 ! ! R7 R(2,20) 1.096 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3932 -DE/DX = 0.0 ! ! R9 R(3,8) 1.3977 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3929 -DE/DX = 0.0 ! ! R11 R(4,17) 1.0837 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3963 -DE/DX = 0.0 ! ! R13 R(5,16) 1.0808 -DE/DX = 0.0 ! ! R14 R(6,7) 1.3978 -DE/DX = 0.0 ! ! R15 R(6,11) 1.3641 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3862 -DE/DX = 0.0 ! ! R17 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R18 R(8,9) 1.0848 -DE/DX = 0.0 ! ! R19 R(11,12) 1.428 -DE/DX = 0.0 ! ! R20 R(12,13) 1.0928 -DE/DX = 0.0 ! ! R21 R(12,14) 1.0928 -DE/DX = 0.0 ! ! R22 R(12,15) 1.0873 -DE/DX = 0.0 ! ! R23 R(18,19) 0.9653 -DE/DX = 0.0 ! ! R24 R(21,22) 1.4003 -DE/DX = 0.0 ! ! R25 R(21,26) 1.3985 -DE/DX = 0.0 ! ! R26 R(22,23) 1.3851 -DE/DX = 0.0 ! ! R27 R(22,33) 1.0835 -DE/DX = 0.0 ! ! R28 R(23,24) 1.3914 -DE/DX = 0.0 ! ! R29 R(23,32) 1.0801 -DE/DX = 0.0 ! ! R30 R(24,25) 1.3906 -DE/DX = 0.0 ! ! R31 R(24,29) 1.461 -DE/DX = 0.0 ! ! R32 R(25,26) 1.3861 -DE/DX = 0.0 ! ! R33 R(25,28) 1.0801 -DE/DX = 0.0 ! ! R34 R(26,27) 1.0828 -DE/DX = 0.0 ! ! R35 R(29,30) 1.2303 -DE/DX = 0.0 ! ! R36 R(29,31) 1.2302 -DE/DX = 0.0 ! ! A1 A(2,1,21) 113.4735 -DE/DX = 0.0 ! ! A2 A(2,1,34) 107.5928 -DE/DX = 0.0 ! ! A3 A(2,1,35) 108.3471 -DE/DX = 0.0 ! ! A4 A(21,1,34) 109.5869 -DE/DX = 0.0 ! ! A5 A(21,1,35) 110.1758 -DE/DX = 0.0 ! ! A6 A(34,1,35) 107.4598 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.0186 -DE/DX = 0.0 ! ! A8 A(1,2,18) 106.5782 -DE/DX = 0.0 ! ! A9 A(1,2,20) 108.303 -DE/DX = 0.0 ! ! A10 A(3,2,18) 112.2973 -DE/DX = 0.0 ! ! A11 A(3,2,20) 108.3139 -DE/DX = 0.0 ! ! A12 A(18,2,20) 109.2339 -DE/DX = 0.0 ! ! A13 A(2,3,4) 121.4301 -DE/DX = 0.0 ! ! A14 A(2,3,8) 120.4919 -DE/DX = 0.0 ! ! A15 A(4,3,8) 118.0713 -DE/DX = 0.0 ! ! A16 A(3,4,5) 121.5233 -DE/DX = 0.0 ! ! A17 A(3,4,17) 119.6629 -DE/DX = 0.0 ! ! A18 A(5,4,17) 118.8113 -DE/DX = 0.0 ! ! A19 A(4,5,6) 119.6141 -DE/DX = 0.0 ! ! A20 A(4,5,16) 119.3093 -DE/DX = 0.0 ! ! A21 A(6,5,16) 121.0766 -DE/DX = 0.0 ! ! A22 A(5,6,7) 119.4793 -DE/DX = 0.0 ! ! A23 A(5,6,11) 124.5085 -DE/DX = 0.0 ! ! A24 A(7,6,11) 116.0116 -DE/DX = 0.0 ! ! A25 A(6,7,8) 120.0751 -DE/DX = 0.0 ! ! A26 A(6,7,10) 119.0018 -DE/DX = 0.0 ! ! A27 A(8,7,10) 120.9213 -DE/DX = 0.0 ! ! A28 A(3,8,7) 121.2355 -DE/DX = 0.0 ! ! A29 A(3,8,9) 119.6546 -DE/DX = 0.0 ! ! A30 A(7,8,9) 119.1098 -DE/DX = 0.0 ! ! A31 A(6,11,12) 118.3725 -DE/DX = 0.0 ! ! A32 A(11,12,13) 111.1649 -DE/DX = 0.0 ! ! A33 A(11,12,14) 111.1655 -DE/DX = 0.0 ! ! A34 A(11,12,15) 105.8083 -DE/DX = 0.0 ! ! A35 A(13,12,14) 109.656 -DE/DX = 0.0 ! ! A36 A(13,12,15) 109.4835 -DE/DX = 0.0 ! ! A37 A(14,12,15) 109.4788 -DE/DX = 0.0 ! ! A38 A(2,18,19) 108.1578 -DE/DX = 0.0 ! ! A39 A(1,21,22) 120.3641 -DE/DX = 0.0 ! ! A40 A(1,21,26) 121.0644 -DE/DX = 0.0 ! ! A41 A(22,21,26) 118.571 -DE/DX = 0.0 ! ! A42 A(21,22,23) 121.1955 -DE/DX = 0.0 ! ! A43 A(21,22,33) 119.7298 -DE/DX = 0.0 ! ! A44 A(23,22,33) 119.0736 -DE/DX = 0.0 ! ! A45 A(22,23,24) 118.6936 -DE/DX = 0.0 ! ! A46 A(22,23,32) 121.1976 -DE/DX = 0.0 ! ! A47 A(24,23,32) 120.1079 -DE/DX = 0.0 ! ! A48 A(23,24,25) 121.6367 -DE/DX = 0.0 ! ! A49 A(23,24,29) 119.1663 -DE/DX = 0.0 ! ! A50 A(25,24,29) 119.1966 -DE/DX = 0.0 ! ! A51 A(24,25,26) 118.7293 -DE/DX = 0.0 ! ! A52 A(24,25,28) 120.0936 -DE/DX = 0.0 ! ! A53 A(26,25,28) 121.1771 -DE/DX = 0.0 ! ! A54 A(21,26,25) 121.1726 -DE/DX = 0.0 ! ! A55 A(21,26,27) 119.6157 -DE/DX = 0.0 ! ! A56 A(25,26,27) 119.2116 -DE/DX = 0.0 ! ! A57 A(24,29,30) 118.3351 -DE/DX = 0.0 ! ! A58 A(24,29,31) 118.3553 -DE/DX = 0.0 ! ! A59 A(30,29,31) 123.3096 -DE/DX = 0.0 ! ! D1 D(21,1,2,3) 174.8318 -DE/DX = 0.0 ! ! D2 D(21,1,2,18) -61.9792 -DE/DX = 0.0 ! ! D3 D(21,1,2,20) 55.4403 -DE/DX = 0.0 ! ! D4 D(34,1,2,3) 53.425 -DE/DX = 0.0 ! ! D5 D(34,1,2,18) 176.6141 -DE/DX = 0.0 ! ! D6 D(34,1,2,20) -65.9665 -DE/DX = 0.0 ! ! D7 D(35,1,2,3) -62.4729 -DE/DX = 0.0 ! ! D8 D(35,1,2,18) 60.7162 -DE/DX = 0.0 ! ! D9 D(35,1,2,20) 178.1356 -DE/DX = 0.0 ! ! D10 D(2,1,21,22) -78.2381 -DE/DX = 0.0 ! ! D11 D(2,1,21,26) 101.4937 -DE/DX = 0.0 ! ! D12 D(34,1,21,22) 42.0455 -DE/DX = 0.0 ! ! D13 D(34,1,21,26) -138.2227 -DE/DX = 0.0 ! ! D14 D(35,1,21,22) 160.0819 -DE/DX = 0.0 ! ! D15 D(35,1,21,26) -20.1864 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 74.234 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -104.8094 -DE/DX = 0.0 ! ! D18 D(18,2,3,4) -45.6655 -DE/DX = 0.0 ! ! D19 D(18,2,3,8) 135.2911 -DE/DX = 0.0 ! ! D20 D(20,2,3,4) -166.3809 -DE/DX = 0.0 ! ! D21 D(20,2,3,8) 14.5757 -DE/DX = 0.0 ! ! D22 D(1,2,18,19) -179.2237 -DE/DX = 0.0 ! ! D23 D(3,2,18,19) -56.2087 -DE/DX = 0.0 ! ! D24 D(20,2,18,19) 63.9748 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -178.9348 -DE/DX = 0.0 ! ! D26 D(2,3,4,17) 1.6425 -DE/DX = 0.0 ! ! D27 D(8,3,4,5) 0.1309 -DE/DX = 0.0 ! ! D28 D(8,3,4,17) -179.2917 -DE/DX = 0.0 ! ! D29 D(2,3,8,7) 178.6717 -DE/DX = 0.0 ! ! D30 D(2,3,8,9) -1.4786 -DE/DX = 0.0 ! ! D31 D(4,3,8,7) -0.4032 -DE/DX = 0.0 ! ! D32 D(4,3,8,9) 179.4465 -DE/DX = 0.0 ! ! D33 D(3,4,5,6) 0.2273 -DE/DX = 0.0 ! ! D34 D(3,4,5,16) -179.7374 -DE/DX = 0.0 ! ! D35 D(17,4,5,6) 179.6547 -DE/DX = 0.0 ! ! D36 D(17,4,5,16) -0.31 -DE/DX = 0.0 ! ! D37 D(4,5,6,7) -0.319 -DE/DX = 0.0 ! ! D38 D(4,5,6,11) 179.9763 -DE/DX = 0.0 ! ! D39 D(16,5,6,7) 179.6451 -DE/DX = 0.0 ! ! D40 D(16,5,6,11) -0.0597 -DE/DX = 0.0 ! ! D41 D(5,6,7,8) 0.0533 -DE/DX = 0.0 ! ! D42 D(5,6,7,10) -179.4601 -DE/DX = 0.0 ! ! D43 D(11,6,7,8) 179.7826 -DE/DX = 0.0 ! ! D44 D(11,6,7,10) 0.2691 -DE/DX = 0.0 ! ! D45 D(5,6,11,12) -0.2837 -DE/DX = 0.0 ! ! D46 D(7,6,11,12) -179.9977 -DE/DX = 0.0 ! ! D47 D(6,7,8,3) 0.3148 -DE/DX = 0.0 ! ! D48 D(6,7,8,9) -179.5357 -DE/DX = 0.0 ! ! D49 D(10,7,8,3) 179.8188 -DE/DX = 0.0 ! ! D50 D(10,7,8,9) -0.0317 -DE/DX = 0.0 ! ! D51 D(6,11,12,13) -61.1227 -DE/DX = 0.0 ! ! D52 D(6,11,12,14) 61.3367 -DE/DX = 0.0 ! ! D53 D(6,11,12,15) -179.8956 -DE/DX = 0.0 ! ! D54 D(1,21,22,23) 179.3516 -DE/DX = 0.0 ! ! D55 D(1,21,22,33) -1.0175 -DE/DX = 0.0 ! ! D56 D(26,21,22,23) -0.3868 -DE/DX = 0.0 ! ! D57 D(26,21,22,33) 179.2441 -DE/DX = 0.0 ! ! D58 D(1,21,26,25) -179.4602 -DE/DX = 0.0 ! ! D59 D(1,21,26,27) 0.6164 -DE/DX = 0.0 ! ! D60 D(22,21,26,25) 0.2762 -DE/DX = 0.0 ! ! D61 D(22,21,26,27) -179.6472 -DE/DX = 0.0 ! ! D62 D(21,22,23,24) 0.201 -DE/DX = 0.0 ! ! D63 D(21,22,23,32) 179.8473 -DE/DX = 0.0 ! ! D64 D(33,22,23,24) -179.4323 -DE/DX = 0.0 ! ! D65 D(33,22,23,32) 0.214 -DE/DX = 0.0 ! ! D66 D(22,23,24,25) 0.1033 -DE/DX = 0.0 ! ! D67 D(22,23,24,29) 179.8789 -DE/DX = 0.0 ! ! D68 D(32,23,24,25) -179.547 -DE/DX = 0.0 ! ! D69 D(32,23,24,29) 0.2287 -DE/DX = 0.0 ! ! D70 D(23,24,25,26) -0.2101 -DE/DX = 0.0 ! ! D71 D(23,24,25,28) 179.7574 -DE/DX = 0.0 ! ! D72 D(29,24,25,26) -179.9856 -DE/DX = 0.0 ! ! D73 D(29,24,25,28) -0.0182 -DE/DX = 0.0 ! ! D74 D(23,24,29,30) 0.2803 -DE/DX = 0.0 ! ! D75 D(23,24,29,31) -179.7552 -DE/DX = 0.0 ! ! D76 D(25,24,29,30) -179.9385 -DE/DX = 0.0 ! ! D77 D(25,24,29,31) 0.026 -DE/DX = 0.0 ! ! D78 D(24,25,26,21) 0.0152 -DE/DX = 0.0 ! ! D79 D(24,25,26,27) 179.9389 -DE/DX = 0.0 ! ! D80 D(28,25,26,21) -179.952 -DE/DX = 0.0 ! ! D81 D(28,25,26,27) -0.0283 -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 0.369421D+01 0.938976D+01 0.313209D+02 x 0.330788D+01 0.840779D+01 0.280454D+02 y 0.496311D+00 0.126150D+01 0.420790D+01 z 0.156807D+01 0.398563D+01 0.132946D+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 0.287083D+03 0.425413D+02 0.473336D+02 aniso 0.205846D+03 0.305032D+02 0.339394D+02 xx 0.364991D+03 0.540861D+02 0.601790D+02 yx 0.146573D+02 0.217199D+01 0.241667D+01 yy 0.286554D+03 0.424630D+02 0.472464D+02 zx 0.887270D+02 0.131480D+02 0.146291D+02 zy -0.284704D+01 -0.421887D+00 -0.469413D+00 zz 0.209704D+03 0.310749D+02 0.345755D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00251326 0.00329200 0.00234022 6 -2.55024354 -0.67570352 1.22376359 6 -2.34396281 -0.93653940 4.06716924 6 -2.09943366 1.17168894 5.62514475 6 -1.86804575 0.93383739 8.23642927 6 -1.87069159 -1.46646253 9.33243787 6 -2.11848121 -3.59821659 7.79266442 6 -2.35716282 -3.32324136 5.19849754 1 -2.56208930 -4.99707970 4.03289991 1 -2.13543664 -5.45240217 8.65979344 8 -1.65528678 -1.91741930 11.86136982 6 -1.39731955 0.19331229 13.52295067 1 0.31069263 1.27301774 13.09714057 1 -3.04643368 1.43165597 13.41682956 1 -1.25468655 -0.59725664 15.41403237 1 -1.69023720 2.61553098 9.38168519 1 -2.10517004 3.04662684 4.80166049 8 -4.29825043 1.26422279 0.49276017 1 -5.91222722 0.89236048 1.25708055 1 -3.18048600 -2.48956413 0.44790125 6 -0.07856251 0.04957587 -2.84505786 6 -0.01513558 -2.20937095 -4.22191291 6 -0.11339596 -2.20607473 -6.83750187 6 -0.26978984 0.09945036 -8.09195463 6 -0.32476009 2.37885837 -6.78533668 6 -0.22869077 2.33240115 -4.16813248 1 -0.26860051 4.09868058 -3.13586923 1 -0.43933258 4.14197176 -7.80727067 7 -0.36949543 0.12593341 -10.85098843 8 -0.32111080 -1.90780689 -11.97648026 8 -0.49892223 2.18032999 -11.93149365 1 -0.05983285 -3.94815857 -7.89961056 1 0.12445226 -3.99723610 -3.23369429 1 1.38628907 -1.39234386 0.63250615 1 0.60153332 1.84044850 0.72734624 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.369421D+01 0.938976D+01 0.313209D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.369421D+01 0.938976D+01 0.313209D+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 0.287083D+03 0.425413D+02 0.473336D+02 aniso 0.205846D+03 0.305032D+02 0.339394D+02 xx 0.168953D+03 0.250363D+02 0.278567D+02 yx -0.172664D+01 -0.255861D+00 -0.284684D+00 yy 0.286051D+03 0.423884D+02 0.471634D+02 zx 0.543177D+01 0.804905D+00 0.895578D+00 zy -0.375306D+01 -0.556146D+00 -0.618796D+00 zz 0.406245D+03 0.601993D+02 0.669808D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-4\Freq\RB3LYP\6-311+G(2d,p)\C15H15N1O4\ESSELMAN\04- Apr-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C15H15O4N Knoevenagel 1 alcohol intermediate (H2O)\\0 ,1\C,0.0015431364,0.0017740368,-0.0008992594\C,0.0201313511,-0.1520641 402,1.5313159605\C,1.426815034,-0.0954132149,2.0907955426\C,2.12738971 34,1.1059117782,2.174995151\C,3.4288666198,1.1569469256,2.6688054893\C 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NOBODY LOSES ALL THE TIME I HAD AN UNCLE NAMED SOL WHO WAS A BORN FAILURE AND NEARLY EVERYBODY SAID HE SHOULD HAVE GONE INTO VAUDEVILLE PERHAPS BECAUSE MY UNCLE SOL COULD SING MCCANN HE WAS A DIVER ON XMAS EVE LIKE HELL ITSELF WHICH MAY OR MAY NOT ACCOUNT FOR THE FACT THAT MY UNCLE SOL INDULGED IN THAT POSSIBLY MOST INEXCUSABLE OF ALL TO USE A HIGHFALOOTIN PHRASE LUXURIES THAT IS OR TO WIT FARMING AND BE IT NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS Job cpu time: 0 days 9 hours 28 minutes 1.1 seconds. Elapsed time: 0 days 0 hours 35 minutes 44.3 seconds. File lengths (MBytes): RWF= 1317 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 4 10:05:26 2025.