Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/269281/Gau-39963.inp" -scrdir="/scratch/webmo-1704971/269281/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 39966. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 10-Jul-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ----------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Methanol) ----------------------------------------------------------- 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=3,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 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=3,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 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; ---------------------------- C26H28O2N2 Ugi Model CREST 3 ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 H 10 B11 1 A10 2 D9 0 H 10 B12 1 A11 2 D10 0 N 1 B13 2 A12 3 D11 0 C 14 B14 1 A13 2 D12 0 C 15 B15 14 A14 1 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 17 B21 16 A20 15 D19 0 H 22 B22 17 A21 16 D20 0 H 21 B23 20 A22 19 D21 0 H 20 B24 19 A23 18 D22 0 H 19 B25 18 A24 17 D23 0 H 18 B26 17 A25 16 D24 0 N 16 B27 15 A26 14 D25 0 C 28 B28 16 A27 15 D26 0 C 29 B29 28 A28 16 D27 0 C 30 B30 29 A29 28 D28 0 C 31 B31 30 A30 29 D29 0 C 32 B32 31 A31 30 D30 0 C 33 B33 32 A32 31 D31 0 C 30 B34 29 A33 28 D32 0 H 35 B35 30 A34 29 D33 0 H 34 B36 33 A35 32 D34 0 H 33 B37 32 A36 31 D35 0 H 32 B38 31 A37 30 D36 0 H 31 B39 30 A38 29 D37 0 H 29 B40 28 A39 16 D38 0 H 29 B41 28 A40 16 D39 0 C 28 B42 16 A41 15 D40 0 C 43 B43 28 A42 16 D41 0 C 44 B44 43 A43 28 D42 0 C 45 B45 44 A44 43 D43 0 C 46 B46 45 A45 44 D44 0 C 47 B47 46 A46 45 D45 0 C 44 B48 43 A47 28 D46 0 H 49 B49 44 A48 43 D47 0 H 48 B50 47 A49 46 D48 0 H 47 B51 46 A50 45 D49 0 H 46 B52 45 A51 44 D50 0 H 45 B53 44 A52 43 D51 0 O 43 B54 28 A53 16 D52 0 H 16 B55 15 A54 14 D53 0 O 15 B56 14 A55 1 D54 0 H 14 B57 1 A56 2 D55 0 Variables: B1 1.53059 B2 1.08632 B3 1.08668 B4 1.08759 B5 1.52745 B6 1.08769 B7 1.08684 B8 1.0878 B9 1.53173 B10 1.08819 B11 1.08669 B12 1.08661 B13 1.46144 B14 1.33556 B15 1.54774 B16 1.51434 B17 1.38984 B18 1.3821 B19 1.38419 B20 1.38334 B21 1.38824 B22 1.07915 B23 1.08019 B24 1.07992 B25 1.08029 B26 1.08072 B27 1.46296 B28 1.45395 B29 1.50974 B30 1.38935 B31 1.3824 B32 1.38494 B33 1.38327 B34 1.38672 B35 1.08005 B36 1.07928 B37 1.07983 B38 1.0805 B39 1.08145 B40 1.09119 B41 1.09499 B42 1.35037 B43 1.49483 B44 1.38964 B45 1.38346 B46 1.38469 B47 1.38524 B48 1.39129 B49 1.08073 B50 1.07998 B51 1.0798 B52 1.07987 B53 1.08029 B54 1.22586 B55 1.09792 B56 1.21672 B57 1.01805 A1 109.77797 A2 110.24196 A3 110.26812 A4 110.44718 A5 110.40774 A6 110.20649 A7 110.45675 A8 110.13883 A9 110.30332 A10 110.24822 A11 109.60941 A12 109.46651 A13 125.42422 A14 113.47774 A15 112.60375 A16 119.8904 A17 120.66693 A18 120.14004 A19 119.55018 A20 121.1897 A21 119.86787 A22 120.06696 A23 120.17529 A24 119.74027 A25 119.78905 A26 112.90531 A27 115.25496 A28 110.33209 A29 119.29755 A30 120.40222 A31 120.00967 A32 119.85467 A33 121.3976 A34 119.96373 A35 120.15084 A36 119.98523 A37 119.9235 A38 119.41563 A39 108.938 A40 108.77999 A41 120.60511 A42 117.46546 A43 119.06806 A44 120.20235 A45 120.06263 A46 119.95789 A47 121.18084 A48 119.84828 A49 120.0762 A50 120.05852 A51 119.8425 A52 119.27231 A53 122.97803 A54 105.27999 A55 126.04663 A56 117.44855 D1 120.20088 D2 -119.40895 D3 176.96037 D4 -58.92928 D5 61.04065 D6 -178.88543 D7 -60.93052 D8 -179.30033 D9 -59.20495 D10 60.60563 D11 59.56861 D12 -60.00065 D13 -178.26589 D14 65.91866 D15 -165.70874 D16 -178.58602 D17 0.88723 D18 0.48751 D19 17.65645 D20 -1.22634 D21 179.24629 D22 -179.8559 D23 -179.29149 D24 1.8147 D25 -61.52841 D26 -89.19162 D27 68.22177 D28 73.91367 D29 -178.04495 D30 0.40893 D31 -0.46647 D32 -104.02004 D33 -1.90197 D34 179.65704 D35 179.38007 D36 -179.72536 D37 2.06247 D38 -171.42004 D39 -52.99186 D40 79.91642 D41 172.55646 D42 124.18184 D43 176.47183 D44 -1.20166 D45 -0.22384 D46 -61.37596 D47 3.66296 D48 -179.02477 D49 -179.66479 D50 179.26729 D51 -3.45316 D52 -5.51839 D53 -177.0882 D54 1.2439 D55 124.43252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5306 estimate D2E/DX2 ! ! R2 R(1,6) 1.5274 estimate D2E/DX2 ! ! R3 R(1,10) 1.5317 estimate D2E/DX2 ! ! R4 R(1,14) 1.4614 estimate D2E/DX2 ! ! R5 R(2,3) 1.0863 estimate D2E/DX2 ! ! R6 R(2,4) 1.0867 estimate D2E/DX2 ! ! R7 R(2,5) 1.0876 estimate D2E/DX2 ! ! R8 R(6,7) 1.0877 estimate D2E/DX2 ! ! R9 R(6,8) 1.0868 estimate D2E/DX2 ! ! R10 R(6,9) 1.0878 estimate D2E/DX2 ! ! R11 R(10,11) 1.0882 estimate D2E/DX2 ! ! R12 R(10,12) 1.0867 estimate D2E/DX2 ! ! R13 R(10,13) 1.0866 estimate D2E/DX2 ! ! R14 R(14,15) 1.3356 estimate D2E/DX2 ! ! R15 R(14,58) 1.018 estimate D2E/DX2 ! ! R16 R(15,16) 1.5477 estimate D2E/DX2 ! ! R17 R(15,57) 1.2167 estimate D2E/DX2 ! ! R18 R(16,17) 1.5143 estimate D2E/DX2 ! ! R19 R(16,28) 1.463 estimate D2E/DX2 ! ! R20 R(16,56) 1.0979 estimate D2E/DX2 ! ! R21 R(17,18) 1.3898 estimate D2E/DX2 ! ! R22 R(17,22) 1.3882 estimate D2E/DX2 ! ! R23 R(18,19) 1.3821 estimate D2E/DX2 ! ! R24 R(18,27) 1.0807 estimate D2E/DX2 ! ! R25 R(19,20) 1.3842 estimate D2E/DX2 ! ! R26 R(19,26) 1.0803 estimate D2E/DX2 ! ! R27 R(20,21) 1.3833 estimate D2E/DX2 ! ! R28 R(20,25) 1.0799 estimate D2E/DX2 ! ! R29 R(21,22) 1.384 estimate D2E/DX2 ! ! R30 R(21,24) 1.0802 estimate D2E/DX2 ! ! R31 R(22,23) 1.0792 estimate D2E/DX2 ! ! R32 R(28,29) 1.454 estimate D2E/DX2 ! ! R33 R(28,43) 1.3504 estimate D2E/DX2 ! ! R34 R(29,30) 1.5097 estimate D2E/DX2 ! ! R35 R(29,41) 1.0912 estimate D2E/DX2 ! ! R36 R(29,42) 1.095 estimate D2E/DX2 ! ! R37 R(30,31) 1.3894 estimate D2E/DX2 ! ! R38 R(30,35) 1.3867 estimate D2E/DX2 ! ! R39 R(31,32) 1.3824 estimate D2E/DX2 ! ! R40 R(31,40) 1.0814 estimate D2E/DX2 ! ! R41 R(32,33) 1.3849 estimate D2E/DX2 ! ! R42 R(32,39) 1.0805 estimate D2E/DX2 ! ! R43 R(33,34) 1.3833 estimate D2E/DX2 ! ! R44 R(33,38) 1.0798 estimate D2E/DX2 ! ! R45 R(34,35) 1.3836 estimate D2E/DX2 ! ! R46 R(34,37) 1.0793 estimate D2E/DX2 ! ! R47 R(35,36) 1.0801 estimate D2E/DX2 ! ! R48 R(43,44) 1.4948 estimate D2E/DX2 ! ! R49 R(43,55) 1.2259 estimate D2E/DX2 ! ! R50 R(44,45) 1.3896 estimate D2E/DX2 ! ! R51 R(44,49) 1.3913 estimate D2E/DX2 ! ! R52 R(45,46) 1.3835 estimate D2E/DX2 ! ! R53 R(45,54) 1.0803 estimate D2E/DX2 ! ! R54 R(46,47) 1.3847 estimate D2E/DX2 ! ! R55 R(46,53) 1.0799 estimate D2E/DX2 ! ! R56 R(47,48) 1.3852 estimate D2E/DX2 ! ! R57 R(47,52) 1.0798 estimate D2E/DX2 ! ! R58 R(48,49) 1.3832 estimate D2E/DX2 ! ! R59 R(48,51) 1.08 estimate D2E/DX2 ! ! R60 R(49,50) 1.0807 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.4472 estimate D2E/DX2 ! ! A2 A(2,1,10) 110.1388 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4665 estimate D2E/DX2 ! ! A4 A(6,1,10) 110.3233 estimate D2E/DX2 ! ! A5 A(6,1,14) 106.8593 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.5433 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.778 estimate D2E/DX2 ! ! A8 A(1,2,4) 110.242 estimate D2E/DX2 ! ! A9 A(1,2,5) 110.2681 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.0899 estimate D2E/DX2 ! ! A11 A(3,2,5) 108.436 estimate D2E/DX2 ! ! A12 A(4,2,5) 108.9898 estimate D2E/DX2 ! ! A13 A(1,6,7) 110.4077 estimate D2E/DX2 ! ! A14 A(1,6,8) 110.2065 estimate D2E/DX2 ! ! A15 A(1,6,9) 110.4568 estimate D2E/DX2 ! ! A16 A(7,6,8) 108.5985 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.4582 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.6568 estimate D2E/DX2 ! ! A19 A(1,10,11) 110.3033 estimate D2E/DX2 ! ! A20 A(1,10,12) 110.2482 estimate D2E/DX2 ! ! A21 A(1,10,13) 109.6094 estimate D2E/DX2 ! ! A22 A(11,10,12) 108.7315 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.0589 estimate D2E/DX2 ! ! A24 A(12,10,13) 108.8573 estimate D2E/DX2 ! ! A25 A(1,14,15) 125.4242 estimate D2E/DX2 ! ! A26 A(1,14,58) 117.4486 estimate D2E/DX2 ! ! A27 A(15,14,58) 116.988 estimate D2E/DX2 ! ! A28 A(14,15,16) 113.4777 estimate D2E/DX2 ! ! A29 A(14,15,57) 126.0466 estimate D2E/DX2 ! ! A30 A(16,15,57) 120.4738 estimate D2E/DX2 ! ! A31 A(15,16,17) 112.6038 estimate D2E/DX2 ! ! A32 A(15,16,28) 112.9053 estimate D2E/DX2 ! ! A33 A(15,16,56) 105.28 estimate D2E/DX2 ! ! A34 A(17,16,28) 111.5595 estimate D2E/DX2 ! ! A35 A(17,16,56) 107.6327 estimate D2E/DX2 ! ! A36 A(28,16,56) 106.3087 estimate D2E/DX2 ! ! A37 A(16,17,18) 119.8904 estimate D2E/DX2 ! ! A38 A(16,17,22) 121.1897 estimate D2E/DX2 ! ! A39 A(18,17,22) 118.8362 estimate D2E/DX2 ! ! A40 A(17,18,19) 120.6669 estimate D2E/DX2 ! ! A41 A(17,18,27) 119.7891 estimate D2E/DX2 ! ! A42 A(19,18,27) 119.5428 estimate D2E/DX2 ! ! A43 A(18,19,20) 120.14 estimate D2E/DX2 ! ! A44 A(18,19,26) 119.7403 estimate D2E/DX2 ! ! A45 A(20,19,26) 120.1195 estimate D2E/DX2 ! ! A46 A(19,20,21) 119.5502 estimate D2E/DX2 ! ! A47 A(19,20,25) 120.1753 estimate D2E/DX2 ! ! A48 A(21,20,25) 120.2736 estimate D2E/DX2 ! ! A49 A(20,21,22) 120.3204 estimate D2E/DX2 ! ! A50 A(20,21,24) 120.067 estimate D2E/DX2 ! ! A51 A(22,21,24) 119.6126 estimate D2E/DX2 ! ! A52 A(17,22,21) 120.4596 estimate D2E/DX2 ! ! A53 A(17,22,23) 119.8679 estimate D2E/DX2 ! ! A54 A(21,22,23) 119.6698 estimate D2E/DX2 ! ! A55 A(16,28,29) 115.255 estimate D2E/DX2 ! ! A56 A(16,28,43) 120.6051 estimate D2E/DX2 ! ! A57 A(29,28,43) 123.1746 estimate D2E/DX2 ! ! A58 A(28,29,30) 110.3321 estimate D2E/DX2 ! ! A59 A(28,29,41) 108.938 estimate D2E/DX2 ! ! A60 A(28,29,42) 108.78 estimate D2E/DX2 ! ! A61 A(30,29,41) 109.6027 estimate D2E/DX2 ! ! A62 A(30,29,42) 110.378 estimate D2E/DX2 ! ! A63 A(41,29,42) 108.7738 estimate D2E/DX2 ! ! A64 A(29,30,31) 119.2975 estimate D2E/DX2 ! ! A65 A(29,30,35) 121.3976 estimate D2E/DX2 ! ! A66 A(31,30,35) 119.2731 estimate D2E/DX2 ! ! A67 A(30,31,32) 120.4022 estimate D2E/DX2 ! ! A68 A(30,31,40) 119.4156 estimate D2E/DX2 ! ! A69 A(32,31,40) 120.1821 estimate D2E/DX2 ! ! A70 A(31,32,33) 120.0097 estimate D2E/DX2 ! ! A71 A(31,32,39) 119.9235 estimate D2E/DX2 ! ! A72 A(33,32,39) 120.0667 estimate D2E/DX2 ! ! A73 A(32,33,34) 119.8547 estimate D2E/DX2 ! ! A74 A(32,33,38) 119.9852 estimate D2E/DX2 ! ! A75 A(34,33,38) 120.1599 estimate D2E/DX2 ! ! A76 A(33,34,35) 120.1224 estimate D2E/DX2 ! ! A77 A(33,34,37) 120.1508 estimate D2E/DX2 ! ! A78 A(35,34,37) 119.7247 estimate D2E/DX2 ! ! A79 A(30,35,34) 120.3363 estimate D2E/DX2 ! ! A80 A(30,35,36) 119.9637 estimate D2E/DX2 ! ! A81 A(34,35,36) 119.6989 estimate D2E/DX2 ! ! A82 A(28,43,44) 117.4655 estimate D2E/DX2 ! ! A83 A(28,43,55) 122.978 estimate D2E/DX2 ! ! A84 A(44,43,55) 119.5288 estimate D2E/DX2 ! ! A85 A(43,44,45) 119.0681 estimate D2E/DX2 ! ! A86 A(43,44,49) 121.1808 estimate D2E/DX2 ! ! A87 A(45,44,49) 119.5194 estimate D2E/DX2 ! ! A88 A(44,45,46) 120.2023 estimate D2E/DX2 ! ! A89 A(44,45,54) 119.2723 estimate D2E/DX2 ! ! A90 A(46,45,54) 120.5253 estimate D2E/DX2 ! ! A91 A(45,46,47) 120.0626 estimate D2E/DX2 ! ! A92 A(45,46,53) 119.8425 estimate D2E/DX2 ! ! A93 A(47,46,53) 120.0932 estimate D2E/DX2 ! ! A94 A(46,47,48) 119.9579 estimate D2E/DX2 ! ! A95 A(46,47,52) 120.0585 estimate D2E/DX2 ! ! A96 A(48,47,52) 119.9812 estimate D2E/DX2 ! ! A97 A(47,48,49) 120.1477 estimate D2E/DX2 ! ! A98 A(47,48,51) 120.0762 estimate D2E/DX2 ! ! A99 A(49,48,51) 119.7761 estimate D2E/DX2 ! ! A100 A(44,49,48) 120.0831 estimate D2E/DX2 ! ! A101 A(44,49,50) 119.8483 estimate D2E/DX2 ! ! A102 A(48,49,50) 120.0653 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 176.9604 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -62.8388 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 57.5514 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -60.9305 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 59.2704 estimate D2E/DX2 ! ! D6 D(10,1,2,5) 179.6605 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 59.5686 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 179.7695 estimate D2E/DX2 ! ! D9 D(14,1,2,5) -59.8403 estimate D2E/DX2 ! ! D10 D(2,1,6,7) -58.9293 estimate D2E/DX2 ! ! D11 D(2,1,6,8) 61.0406 estimate D2E/DX2 ! ! D12 D(2,1,6,9) -178.8854 estimate D2E/DX2 ! ! D13 D(10,1,6,7) 179.0702 estimate D2E/DX2 ! ! D14 D(10,1,6,8) -60.9599 estimate D2E/DX2 ! ! D15 D(10,1,6,9) 59.114 estimate D2E/DX2 ! ! D16 D(14,1,6,7) 60.0585 estimate D2E/DX2 ! ! D17 D(14,1,6,8) -179.9715 estimate D2E/DX2 ! ! D18 D(14,1,6,9) -59.8976 estimate D2E/DX2 ! ! D19 D(2,1,10,11) -179.3003 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -59.205 estimate D2E/DX2 ! ! D21 D(2,1,10,13) 60.6056 estimate D2E/DX2 ! ! D22 D(6,1,10,11) -57.1179 estimate D2E/DX2 ! ! D23 D(6,1,10,12) 62.9774 estimate D2E/DX2 ! ! D24 D(6,1,10,13) -177.212 estimate D2E/DX2 ! ! D25 D(14,1,10,11) 60.2468 estimate D2E/DX2 ! ! D26 D(14,1,10,12) -179.6579 estimate D2E/DX2 ! ! D27 D(14,1,10,13) -59.8473 estimate D2E/DX2 ! ! D28 D(2,1,14,15) -60.0007 estimate D2E/DX2 ! ! D29 D(2,1,14,58) 124.4325 estimate D2E/DX2 ! ! D30 D(6,1,14,15) -179.6229 estimate D2E/DX2 ! ! D31 D(6,1,14,58) 4.8102 estimate D2E/DX2 ! ! D32 D(10,1,14,15) 60.8607 estimate D2E/DX2 ! ! D33 D(10,1,14,58) -114.7061 estimate D2E/DX2 ! ! D34 D(1,14,15,16) -178.2659 estimate D2E/DX2 ! ! D35 D(1,14,15,57) 1.2439 estimate D2E/DX2 ! ! D36 D(58,14,15,16) -2.6807 estimate D2E/DX2 ! ! D37 D(58,14,15,57) 176.8291 estimate D2E/DX2 ! ! D38 D(14,15,16,17) 65.9187 estimate D2E/DX2 ! ! D39 D(14,15,16,28) -61.5284 estimate D2E/DX2 ! ! D40 D(14,15,16,56) -177.0882 estimate D2E/DX2 ! ! D41 D(57,15,16,17) -113.6215 estimate D2E/DX2 ! ! D42 D(57,15,16,28) 118.9315 estimate D2E/DX2 ! ! D43 D(57,15,16,56) 3.3717 estimate D2E/DX2 ! ! D44 D(15,16,17,18) -165.7087 estimate D2E/DX2 ! ! D45 D(15,16,17,22) 17.6565 estimate D2E/DX2 ! ! D46 D(28,16,17,18) -37.5525 estimate D2E/DX2 ! ! D47 D(28,16,17,22) 145.8127 estimate D2E/DX2 ! ! D48 D(56,16,17,18) 78.705 estimate D2E/DX2 ! ! D49 D(56,16,17,22) -97.9298 estimate D2E/DX2 ! ! D50 D(15,16,28,29) -89.1916 estimate D2E/DX2 ! ! D51 D(15,16,28,43) 79.9164 estimate D2E/DX2 ! ! D52 D(17,16,28,29) 142.8136 estimate D2E/DX2 ! ! D53 D(17,16,28,43) -48.0784 estimate D2E/DX2 ! ! D54 D(56,16,28,29) 25.7512 estimate D2E/DX2 ! ! D55 D(56,16,28,43) -165.1407 estimate D2E/DX2 ! ! D56 D(16,17,18,19) -178.586 estimate D2E/DX2 ! ! D57 D(16,17,18,27) 1.8147 estimate D2E/DX2 ! ! D58 D(22,17,18,19) -1.8722 estimate D2E/DX2 ! ! D59 D(22,17,18,27) 178.5285 estimate D2E/DX2 ! ! D60 D(16,17,22,21) 178.1754 estimate D2E/DX2 ! ! D61 D(16,17,22,23) -1.2263 estimate D2E/DX2 ! ! D62 D(18,17,22,21) 1.5059 estimate D2E/DX2 ! ! D63 D(18,17,22,23) -177.8958 estimate D2E/DX2 ! ! D64 D(17,18,19,20) 0.8872 estimate D2E/DX2 ! ! D65 D(17,18,19,26) -179.2915 estimate D2E/DX2 ! ! D66 D(27,18,19,20) -179.5125 estimate D2E/DX2 ! ! D67 D(27,18,19,26) 0.3088 estimate D2E/DX2 ! ! D68 D(18,19,20,21) 0.4875 estimate D2E/DX2 ! ! D69 D(18,19,20,25) -179.8559 estimate D2E/DX2 ! ! D70 D(26,19,20,21) -179.3331 estimate D2E/DX2 ! ! D71 D(26,19,20,25) 0.3235 estimate D2E/DX2 ! ! D72 D(19,20,21,22) -0.8502 estimate D2E/DX2 ! ! D73 D(19,20,21,24) 179.2463 estimate D2E/DX2 ! ! D74 D(25,20,21,22) 179.4936 estimate D2E/DX2 ! ! D75 D(25,20,21,24) -0.41 estimate D2E/DX2 ! ! D76 D(20,21,22,17) -0.158 estimate D2E/DX2 ! ! D77 D(20,21,22,23) 179.245 estimate D2E/DX2 ! ! D78 D(24,21,22,17) 179.746 estimate D2E/DX2 ! ! D79 D(24,21,22,23) -0.8511 estimate D2E/DX2 ! ! D80 D(16,28,29,30) 68.2218 estimate D2E/DX2 ! ! D81 D(16,28,29,41) -171.42 estimate D2E/DX2 ! ! D82 D(16,28,29,42) -52.9919 estimate D2E/DX2 ! ! D83 D(43,28,29,30) -100.5741 estimate D2E/DX2 ! ! D84 D(43,28,29,41) 19.7841 estimate D2E/DX2 ! ! D85 D(43,28,29,42) 138.2123 estimate D2E/DX2 ! ! D86 D(16,28,43,44) 172.5565 estimate D2E/DX2 ! ! D87 D(16,28,43,55) -5.5184 estimate D2E/DX2 ! ! D88 D(29,28,43,44) -19.2248 estimate D2E/DX2 ! ! D89 D(29,28,43,55) 162.7003 estimate D2E/DX2 ! ! D90 D(28,29,30,31) 73.9137 estimate D2E/DX2 ! ! D91 D(28,29,30,35) -104.02 estimate D2E/DX2 ! ! D92 D(41,29,30,31) -46.0446 estimate D2E/DX2 ! ! D93 D(41,29,30,35) 136.0217 estimate D2E/DX2 ! ! D94 D(42,29,30,31) -165.8286 estimate D2E/DX2 ! ! D95 D(42,29,30,35) 16.2377 estimate D2E/DX2 ! ! D96 D(29,30,31,32) -178.045 estimate D2E/DX2 ! ! D97 D(29,30,31,40) 2.0625 estimate D2E/DX2 ! ! D98 D(35,30,31,32) -0.0669 estimate D2E/DX2 ! ! D99 D(35,30,31,40) -179.9594 estimate D2E/DX2 ! ! D100 D(29,30,35,34) 177.717 estimate D2E/DX2 ! ! D101 D(29,30,35,36) -1.902 estimate D2E/DX2 ! ! D102 D(31,30,35,34) -0.2172 estimate D2E/DX2 ! ! D103 D(31,30,35,36) -179.8362 estimate D2E/DX2 ! ! D104 D(30,31,32,33) 0.4089 estimate D2E/DX2 ! ! D105 D(30,31,32,39) -179.7254 estimate D2E/DX2 ! ! D106 D(40,31,32,33) -179.6993 estimate D2E/DX2 ! ! D107 D(40,31,32,39) 0.1664 estimate D2E/DX2 ! ! D108 D(31,32,33,34) -0.4665 estimate D2E/DX2 ! ! D109 D(31,32,33,38) 179.3801 estimate D2E/DX2 ! ! D110 D(39,32,33,34) 179.668 estimate D2E/DX2 ! ! D111 D(39,32,33,38) -0.4854 estimate D2E/DX2 ! ! D112 D(32,33,34,35) 0.1837 estimate D2E/DX2 ! ! D113 D(32,33,34,37) 179.657 estimate D2E/DX2 ! ! D114 D(38,33,34,35) -179.6626 estimate D2E/DX2 ! ! D115 D(38,33,34,37) -0.1892 estimate D2E/DX2 ! ! D116 D(33,34,35,30) 0.1592 estimate D2E/DX2 ! ! D117 D(33,34,35,36) 179.7792 estimate D2E/DX2 ! ! D118 D(37,34,35,30) -179.3164 estimate D2E/DX2 ! ! D119 D(37,34,35,36) 0.3036 estimate D2E/DX2 ! ! D120 D(28,43,44,45) 124.1818 estimate D2E/DX2 ! ! D121 D(28,43,44,49) -61.376 estimate D2E/DX2 ! ! D122 D(55,43,44,45) -57.6742 estimate D2E/DX2 ! ! D123 D(55,43,44,49) 116.768 estimate D2E/DX2 ! ! D124 D(43,44,45,46) 176.4718 estimate D2E/DX2 ! ! D125 D(43,44,45,54) -3.4532 estimate D2E/DX2 ! ! D126 D(49,44,45,46) 1.9358 estimate D2E/DX2 ! ! D127 D(49,44,45,54) -177.9892 estimate D2E/DX2 ! ! D128 D(43,44,49,48) -175.6729 estimate D2E/DX2 ! ! D129 D(43,44,49,50) 3.663 estimate D2E/DX2 ! ! D130 D(45,44,49,48) -1.2554 estimate D2E/DX2 ! ! D131 D(45,44,49,50) 178.0805 estimate D2E/DX2 ! ! D132 D(44,45,46,47) -1.2017 estimate D2E/DX2 ! ! D133 D(44,45,46,53) 179.2673 estimate D2E/DX2 ! ! D134 D(54,45,46,47) 178.7224 estimate D2E/DX2 ! ! D135 D(54,45,46,53) -0.8087 estimate D2E/DX2 ! ! D136 D(45,46,47,48) -0.2238 estimate D2E/DX2 ! ! D137 D(45,46,47,52) -179.6648 estimate D2E/DX2 ! ! D138 D(53,46,47,48) 179.306 estimate D2E/DX2 ! ! D139 D(53,46,47,52) -0.1349 estimate D2E/DX2 ! ! D140 D(46,47,48,49) 0.9036 estimate D2E/DX2 ! ! D141 D(46,47,48,51) -179.0248 estimate D2E/DX2 ! ! D142 D(52,47,48,49) -179.655 estimate D2E/DX2 ! ! D143 D(52,47,48,51) 0.4166 estimate D2E/DX2 ! ! D144 D(47,48,49,44) -0.1585 estimate D2E/DX2 ! ! D145 D(47,48,49,50) -179.493 estimate D2E/DX2 ! ! D146 D(51,48,49,44) 179.7701 estimate D2E/DX2 ! ! D147 D(51,48,49,50) 0.4356 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= 319 maximum allowed number of steps= 348. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 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 2.659293 -0.642535 1.807919 2 6 0 2.641182 -2.155297 1.575686 3 1 0 2.919539 -2.372845 0.548412 4 1 0 3.341637 -2.646904 2.245423 5 1 0 1.644129 -2.551808 1.753202 6 6 0 2.197427 -0.314890 3.226521 7 1 0 1.191722 -0.693419 3.394890 8 1 0 2.865260 -0.769951 3.953260 9 1 0 2.191482 0.761229 3.385399 10 6 0 4.066583 -0.088559 1.565339 11 1 0 4.085333 0.985078 1.741727 12 1 0 4.778600 -0.564578 2.234164 13 1 0 4.363760 -0.284719 0.538729 14 7 0 1.716414 0.001553 0.895805 15 6 0 1.769545 -0.052454 -0.437604 16 6 0 0.655011 0.766122 -1.132773 17 6 0 0.792770 2.255448 -0.895805 18 6 0 -0.268243 3.104315 -1.187911 19 6 0 -0.149967 4.469176 -1.005275 20 6 0 1.038751 5.008314 -0.544560 21 6 0 2.108869 4.173058 -0.278453 22 6 0 1.988372 2.805586 -0.454111 23 1 0 2.833648 2.164910 -0.255069 24 1 0 3.044254 4.586098 0.069769 25 1 0 1.131043 6.074450 -0.399438 26 1 0 -0.988031 5.114039 -1.226261 27 1 0 -1.198199 2.694499 -1.555580 28 7 0 -0.689242 0.291554 -0.804125 29 6 0 -1.213554 -0.742872 -1.681069 30 6 0 -0.441733 -2.027308 -1.497164 31 6 0 -0.646139 -2.785123 -0.350766 32 6 0 0.077489 -3.943975 -0.139940 33 6 0 1.019016 -4.351588 -1.070231 34 6 0 1.226147 -3.601970 -2.214168 35 6 0 0.497584 -2.445274 -2.427739 36 1 0 0.667397 -1.863278 -3.321585 37 1 0 1.962556 -3.912205 -2.939641 38 1 0 1.591134 -5.251503 -0.900323 39 1 0 -0.090893 -4.529789 0.752226 40 1 0 -1.378577 -2.461657 0.376169 41 1 0 -2.265045 -0.910205 -1.442173 42 1 0 -1.138235 -0.397845 -2.717552 43 6 0 -1.274282 0.637453 0.362740 44 6 0 -2.707426 0.258186 0.554478 45 6 0 -3.062364 -0.501350 1.662728 46 6 0 -4.390853 -0.803978 1.902512 47 6 0 -5.374867 -0.329549 1.051626 48 6 0 -5.028906 0.452663 -0.038027 49 6 0 -3.700632 0.745706 -0.289063 50 1 0 -3.432828 1.362873 -1.134852 51 1 0 -5.796111 0.836772 -0.693927 52 1 0 -6.412202 -0.561279 1.241894 53 1 0 -4.659054 -1.404597 2.758930 54 1 0 -2.290467 -0.850316 2.333113 55 8 0 -0.694113 1.269199 1.238542 56 1 0 0.791331 0.586312 -2.207261 57 8 0 2.592360 -0.659161 -1.097372 58 1 0 0.996198 0.592761 1.305901 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1739025 0.1634100 0.1131187 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 3036.9628051774 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 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= 58. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.40D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.43D-07 NBFU= 972 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= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 25. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2273 124. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3554 77. Error on total polarization charges = 0.02323 SCF Done: E(RB3LYP) = -1267.98561634 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0036 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.11204 -19.09388 -14.36596 -14.32584 -10.29090 Alpha occ. eigenvalues -- -10.27247 -10.23160 -10.21916 -10.21581 -10.19671 Alpha occ. eigenvalues -- -10.19170 -10.18821 -10.18687 -10.18411 -10.18387 Alpha occ. eigenvalues -- -10.18369 -10.18318 -10.17606 -10.17603 -10.17537 Alpha occ. eigenvalues -- -10.17532 -10.17527 -10.17483 -10.17464 -10.17405 Alpha occ. eigenvalues -- -10.17399 -10.17335 -10.15902 -10.15146 -10.14746 Alpha occ. eigenvalues -- -1.07161 -1.04977 -0.97002 -0.93454 -0.88001 Alpha occ. eigenvalues -- -0.87365 -0.86800 -0.81239 -0.78925 -0.78458 Alpha occ. eigenvalues -- -0.76837 -0.76564 -0.75699 -0.75598 -0.71999 Alpha occ. eigenvalues -- -0.70704 -0.69692 -0.68865 -0.64726 -0.62644 Alpha occ. eigenvalues -- -0.62535 -0.61678 -0.61208 -0.60737 -0.59756 Alpha occ. eigenvalues -- -0.57064 -0.56409 -0.54650 -0.53677 -0.52759 Alpha occ. eigenvalues -- -0.50866 -0.50503 -0.48833 -0.48219 -0.47585 Alpha occ. eigenvalues -- -0.47183 -0.46559 -0.46210 -0.45804 -0.45621 Alpha occ. eigenvalues -- -0.44905 -0.44472 -0.43828 -0.43824 -0.43426 Alpha occ. eigenvalues -- -0.43023 -0.42630 -0.42468 -0.42352 -0.41406 Alpha occ. eigenvalues -- -0.40883 -0.40226 -0.39096 -0.38710 -0.37912 Alpha occ. eigenvalues -- -0.37441 -0.37393 -0.37223 -0.37073 -0.36565 Alpha occ. eigenvalues -- -0.36038 -0.35653 -0.35530 -0.35093 -0.34805 Alpha occ. eigenvalues -- -0.33897 -0.33789 -0.30275 -0.28627 -0.27345 Alpha occ. eigenvalues -- -0.27178 -0.26750 -0.26351 -0.26009 -0.25649 Alpha occ. eigenvalues -- -0.24853 -0.24756 Alpha virt. eigenvalues -- -0.04510 -0.03126 -0.02376 -0.02201 -0.01884 Alpha virt. eigenvalues -- -0.01683 -0.00298 0.00554 0.00643 0.00884 Alpha virt. eigenvalues -- 0.01098 0.01602 0.02247 0.02558 0.02580 Alpha virt. eigenvalues -- 0.02899 0.03226 0.03809 0.03923 0.04202 Alpha virt. eigenvalues -- 0.04533 0.04872 0.05059 0.05488 0.05770 Alpha virt. eigenvalues -- 0.05888 0.06078 0.06451 0.06765 0.07331 Alpha virt. eigenvalues -- 0.07442 0.07668 0.08211 0.08525 0.08766 Alpha virt. eigenvalues -- 0.09155 0.09425 0.09952 0.10092 0.10413 Alpha virt. eigenvalues -- 0.10821 0.11120 0.11164 0.11407 0.11593 Alpha virt. eigenvalues -- 0.11913 0.12092 0.12248 0.12652 0.12807 Alpha virt. eigenvalues -- 0.12939 0.13197 0.13493 0.13980 0.14045 Alpha virt. eigenvalues -- 0.14269 0.14380 0.14686 0.14886 0.15090 Alpha virt. eigenvalues -- 0.15303 0.15705 0.15897 0.16458 0.16519 Alpha virt. eigenvalues -- 0.16655 0.16877 0.17232 0.17278 0.17495 Alpha virt. eigenvalues -- 0.17690 0.17929 0.17991 0.18191 0.18451 Alpha virt. eigenvalues -- 0.18648 0.18734 0.19026 0.19415 0.19587 Alpha virt. eigenvalues -- 0.19734 0.19906 0.19996 0.20216 0.20309 Alpha virt. eigenvalues -- 0.20453 0.20583 0.20759 0.21015 0.21201 Alpha virt. eigenvalues -- 0.21323 0.21397 0.21839 0.22036 0.22267 Alpha virt. eigenvalues -- 0.22463 0.22534 0.22622 0.22851 0.23263 Alpha virt. eigenvalues -- 0.23536 0.23745 0.23948 0.24099 0.24371 Alpha virt. eigenvalues -- 0.24650 0.24893 0.24914 0.24965 0.25479 Alpha virt. eigenvalues -- 0.25762 0.25877 0.25917 0.26201 0.26453 Alpha virt. eigenvalues -- 0.26547 0.26859 0.26946 0.27416 0.27687 Alpha virt. eigenvalues -- 0.27972 0.28155 0.28436 0.28521 0.28852 Alpha virt. eigenvalues -- 0.28910 0.29035 0.29302 0.29458 0.29745 Alpha virt. eigenvalues -- 0.30231 0.30406 0.30691 0.30889 0.31154 Alpha virt. eigenvalues -- 0.31220 0.31440 0.31909 0.31983 0.32348 Alpha virt. eigenvalues -- 0.32563 0.32835 0.33076 0.33482 0.33582 Alpha virt. eigenvalues -- 0.33972 0.34103 0.34263 0.34786 0.35172 Alpha virt. eigenvalues -- 0.35284 0.35913 0.36078 0.36359 0.36646 Alpha virt. eigenvalues -- 0.37020 0.37342 0.37926 0.38169 0.38633 Alpha virt. eigenvalues -- 0.39242 0.39524 0.39787 0.40106 0.40609 Alpha virt. eigenvalues -- 0.41258 0.42349 0.42591 0.43082 0.43422 Alpha virt. eigenvalues -- 0.44020 0.45049 0.45255 0.45754 0.45784 Alpha virt. eigenvalues -- 0.46214 0.47164 0.47223 0.48016 0.48299 Alpha virt. eigenvalues -- 0.49099 0.49543 0.49877 0.50069 0.50619 Alpha virt. eigenvalues -- 0.50752 0.51400 0.51541 0.51767 0.51893 Alpha virt. eigenvalues -- 0.52354 0.52617 0.52823 0.53296 0.53741 Alpha virt. eigenvalues -- 0.53988 0.54108 0.54805 0.54958 0.55210 Alpha virt. eigenvalues -- 0.55584 0.55796 0.56288 0.56517 0.56882 Alpha virt. eigenvalues -- 0.57236 0.57390 0.57574 0.58092 0.58785 Alpha virt. eigenvalues -- 0.58950 0.59375 0.59442 0.60419 0.60578 Alpha virt. eigenvalues -- 0.61281 0.61344 0.61681 0.62324 0.62486 Alpha virt. eigenvalues -- 0.62569 0.62870 0.63105 0.63421 0.63886 Alpha virt. eigenvalues -- 0.64259 0.64355 0.64515 0.64740 0.64864 Alpha virt. eigenvalues -- 0.65169 0.65450 0.65794 0.66033 0.66203 Alpha virt. eigenvalues -- 0.66531 0.66738 0.66889 0.67154 0.67468 Alpha virt. eigenvalues -- 0.67861 0.68263 0.68668 0.68899 0.69138 Alpha virt. eigenvalues -- 0.69207 0.69457 0.70285 0.70762 0.70941 Alpha virt. eigenvalues -- 0.71043 0.71539 0.71858 0.72079 0.72609 Alpha virt. eigenvalues -- 0.72787 0.73054 0.73364 0.73556 0.74329 Alpha virt. eigenvalues -- 0.74515 0.74644 0.74896 0.75232 0.75734 Alpha virt. eigenvalues -- 0.75985 0.76435 0.76862 0.77118 0.77496 Alpha virt. eigenvalues -- 0.77823 0.78170 0.78472 0.78696 0.79008 Alpha virt. eigenvalues -- 0.79295 0.79510 0.79830 0.80137 0.80269 Alpha virt. eigenvalues -- 0.80785 0.81082 0.81279 0.81623 0.81788 Alpha virt. eigenvalues -- 0.82163 0.82674 0.82704 0.82868 0.83467 Alpha virt. eigenvalues -- 0.83646 0.84216 0.84477 0.84647 0.84864 Alpha virt. eigenvalues -- 0.85211 0.85351 0.85935 0.86674 0.86933 Alpha virt. eigenvalues -- 0.87531 0.87806 0.88307 0.88574 0.89348 Alpha virt. eigenvalues -- 0.89521 0.90159 0.90979 0.91221 0.91895 Alpha virt. eigenvalues -- 0.92622 0.92794 0.93160 0.93594 0.94656 Alpha virt. eigenvalues -- 0.95011 0.95679 0.96090 0.96731 0.97295 Alpha virt. eigenvalues -- 0.98193 0.98724 0.98960 0.99581 1.00583 Alpha virt. eigenvalues -- 1.01194 1.01772 1.01927 1.02522 1.02757 Alpha virt. eigenvalues -- 1.03739 1.04137 1.04827 1.05455 1.05679 Alpha virt. eigenvalues -- 1.07119 1.07941 1.08414 1.09441 1.09615 Alpha virt. eigenvalues -- 1.11150 1.11688 1.12062 1.12325 1.13481 Alpha virt. eigenvalues -- 1.14257 1.14505 1.14951 1.15548 1.15871 Alpha virt. eigenvalues -- 1.16119 1.16544 1.17160 1.18127 1.19073 Alpha virt. eigenvalues -- 1.19283 1.19813 1.20372 1.20837 1.21107 Alpha virt. eigenvalues -- 1.21444 1.21784 1.22160 1.22870 1.23186 Alpha virt. eigenvalues -- 1.23535 1.24268 1.24574 1.24669 1.24918 Alpha virt. eigenvalues -- 1.25584 1.26465 1.27114 1.27587 1.27726 Alpha virt. eigenvalues -- 1.28140 1.28669 1.29884 1.30174 1.31000 Alpha virt. eigenvalues -- 1.31905 1.32036 1.32460 1.32969 1.33452 Alpha virt. eigenvalues -- 1.33649 1.34012 1.34306 1.34780 1.35165 Alpha virt. eigenvalues -- 1.35395 1.35825 1.36172 1.36779 1.37580 Alpha virt. eigenvalues -- 1.37628 1.37832 1.38312 1.38449 1.38830 Alpha virt. eigenvalues -- 1.39264 1.39772 1.40181 1.40346 1.41172 Alpha virt. eigenvalues -- 1.41441 1.41966 1.43164 1.43919 1.44502 Alpha virt. eigenvalues -- 1.45081 1.46261 1.46563 1.47277 1.48033 Alpha virt. eigenvalues -- 1.48161 1.48455 1.48711 1.49600 1.50175 Alpha virt. eigenvalues -- 1.50383 1.51292 1.51645 1.51692 1.52888 Alpha virt. eigenvalues -- 1.53603 1.54021 1.54732 1.54987 1.55880 Alpha virt. eigenvalues -- 1.56284 1.56463 1.56954 1.57269 1.57418 Alpha virt. eigenvalues -- 1.58428 1.59171 1.59379 1.60051 1.60553 Alpha virt. eigenvalues -- 1.61113 1.61858 1.62379 1.63270 1.63973 Alpha virt. eigenvalues -- 1.64336 1.65651 1.65870 1.66773 1.67120 Alpha virt. eigenvalues -- 1.67279 1.68027 1.68726 1.69434 1.70402 Alpha virt. eigenvalues -- 1.70924 1.72712 1.73372 1.74020 1.75674 Alpha virt. eigenvalues -- 1.76288 1.77347 1.78741 1.79547 1.80017 Alpha virt. eigenvalues -- 1.80625 1.81251 1.82429 1.82789 1.84253 Alpha virt. eigenvalues -- 1.84330 1.85243 1.85727 1.86894 1.89144 Alpha virt. eigenvalues -- 1.90358 1.91696 1.92006 1.92851 1.94216 Alpha virt. eigenvalues -- 1.95071 1.95459 1.96057 1.97178 1.97396 Alpha virt. eigenvalues -- 1.97980 1.98210 1.98932 2.00299 2.00580 Alpha virt. eigenvalues -- 2.01785 2.02324 2.02657 2.03445 2.04187 Alpha virt. eigenvalues -- 2.04998 2.06502 2.07513 2.09816 2.10747 Alpha virt. eigenvalues -- 2.12686 2.14009 2.15913 2.16747 2.16957 Alpha virt. eigenvalues -- 2.19424 2.19854 2.21823 2.22636 2.24069 Alpha virt. eigenvalues -- 2.25850 2.26327 2.26912 2.27788 2.28388 Alpha virt. eigenvalues -- 2.29602 2.30715 2.31808 2.32653 2.33648 Alpha virt. eigenvalues -- 2.34374 2.35438 2.35703 2.36177 2.36804 Alpha virt. eigenvalues -- 2.37049 2.37310 2.38201 2.38771 2.39710 Alpha virt. eigenvalues -- 2.40061 2.40594 2.41796 2.42764 2.43129 Alpha virt. eigenvalues -- 2.45338 2.46019 2.46785 2.47394 2.48347 Alpha virt. eigenvalues -- 2.49453 2.50481 2.53054 2.53452 2.55253 Alpha virt. eigenvalues -- 2.58386 2.59018 2.60933 2.61899 2.63289 Alpha virt. eigenvalues -- 2.65267 2.66373 2.67700 2.68122 2.68416 Alpha virt. eigenvalues -- 2.68739 2.68940 2.69620 2.70391 2.71099 Alpha virt. eigenvalues -- 2.72037 2.73082 2.73503 2.74704 2.75833 Alpha virt. eigenvalues -- 2.76541 2.77004 2.77520 2.77874 2.78041 Alpha virt. eigenvalues -- 2.78614 2.78789 2.79835 2.80654 2.80866 Alpha virt. eigenvalues -- 2.82314 2.82968 2.84028 2.84695 2.85091 Alpha virt. eigenvalues -- 2.85395 2.85774 2.85976 2.86847 2.87379 Alpha virt. eigenvalues -- 2.88425 2.89769 2.91179 2.91867 2.93139 Alpha virt. eigenvalues -- 2.94020 2.94801 2.95364 2.96136 2.96954 Alpha virt. eigenvalues -- 2.97591 2.97918 2.98400 2.99352 2.99911 Alpha virt. eigenvalues -- 3.00702 3.01362 3.01542 3.02699 3.04680 Alpha virt. eigenvalues -- 3.05262 3.06480 3.08322 3.10140 3.10756 Alpha virt. eigenvalues -- 3.11399 3.12127 3.12732 3.13722 3.14223 Alpha virt. eigenvalues -- 3.14994 3.15603 3.16441 3.17038 3.17786 Alpha virt. eigenvalues -- 3.18525 3.18984 3.19484 3.20283 3.20702 Alpha virt. eigenvalues -- 3.21409 3.22274 3.22726 3.23651 3.23889 Alpha virt. eigenvalues -- 3.24438 3.25049 3.26269 3.26742 3.27456 Alpha virt. eigenvalues -- 3.28325 3.28657 3.29632 3.29814 3.31134 Alpha virt. eigenvalues -- 3.31616 3.32016 3.32542 3.32966 3.34071 Alpha virt. eigenvalues -- 3.34397 3.34795 3.34931 3.35331 3.35846 Alpha virt. eigenvalues -- 3.36414 3.37658 3.37716 3.39059 3.40131 Alpha virt. eigenvalues -- 3.40462 3.41383 3.41562 3.43202 3.43258 Alpha virt. eigenvalues -- 3.43978 3.44600 3.45459 3.46033 3.46462 Alpha virt. eigenvalues -- 3.46773 3.47065 3.47182 3.49139 3.49583 Alpha virt. eigenvalues -- 3.50098 3.51300 3.51802 3.52653 3.52896 Alpha virt. eigenvalues -- 3.54469 3.54654 3.55169 3.56311 3.56493 Alpha virt. eigenvalues -- 3.57554 3.57839 3.58328 3.58759 3.59116 Alpha virt. eigenvalues -- 3.59593 3.59955 3.60658 3.60980 3.61487 Alpha virt. eigenvalues -- 3.61756 3.62051 3.62640 3.63237 3.63591 Alpha virt. eigenvalues -- 3.64052 3.64206 3.64546 3.64890 3.65670 Alpha virt. eigenvalues -- 3.65960 3.66269 3.67390 3.67885 3.68337 Alpha virt. eigenvalues -- 3.68953 3.69942 3.70644 3.71411 3.71466 Alpha virt. eigenvalues -- 3.72100 3.73035 3.73886 3.73997 3.74519 Alpha virt. eigenvalues -- 3.75015 3.75699 3.76143 3.76825 3.77164 Alpha virt. eigenvalues -- 3.77601 3.77790 3.78739 3.79413 3.79592 Alpha virt. eigenvalues -- 3.80470 3.80559 3.81853 3.82549 3.83269 Alpha virt. eigenvalues -- 3.84264 3.84988 3.85905 3.86277 3.87203 Alpha virt. eigenvalues -- 3.87414 3.88334 3.88615 3.89960 3.90328 Alpha virt. eigenvalues -- 3.91162 3.91712 3.92473 3.92850 3.93305 Alpha virt. eigenvalues -- 3.93622 3.94678 3.95319 3.95719 3.96326 Alpha virt. eigenvalues -- 3.96846 3.97317 3.97639 3.98395 3.98634 Alpha virt. eigenvalues -- 3.99751 4.00407 4.01454 4.02148 4.03207 Alpha virt. eigenvalues -- 4.04468 4.05041 4.07937 4.08129 4.11949 Alpha virt. eigenvalues -- 4.12248 4.14504 4.15398 4.15826 4.17538 Alpha virt. eigenvalues -- 4.18848 4.20281 4.20884 4.24630 4.24886 Alpha virt. eigenvalues -- 4.25477 4.27718 4.29064 4.30633 4.32171 Alpha virt. eigenvalues -- 4.34340 4.36564 4.39303 4.41167 4.46037 Alpha virt. eigenvalues -- 4.53346 4.54684 4.56457 4.56521 4.56782 Alpha virt. eigenvalues -- 4.57531 4.61223 4.61693 4.66478 4.68459 Alpha virt. eigenvalues -- 4.69465 4.84663 4.86782 4.87385 4.87968 Alpha virt. eigenvalues -- 4.91485 4.93594 5.08073 5.10798 5.15193 Alpha virt. eigenvalues -- 5.19386 5.22079 5.22391 5.25645 5.26569 Alpha virt. eigenvalues -- 5.29247 5.31853 5.32160 5.33139 5.34651 Alpha virt. eigenvalues -- 5.35782 5.38081 5.53884 5.56061 5.61436 Alpha virt. eigenvalues -- 5.68156 5.76823 5.92546 6.15178 6.23091 Alpha virt. eigenvalues -- 6.90256 6.94780 6.96745 7.01542 7.09722 Alpha virt. eigenvalues -- 7.13606 7.32583 7.33777 7.35615 7.36362 Alpha virt. eigenvalues -- 23.70731 23.72934 23.75559 23.86778 23.97051 Alpha virt. eigenvalues -- 23.99759 24.01611 24.02416 24.03823 24.04337 Alpha virt. eigenvalues -- 24.06933 24.08262 24.08757 24.08887 24.09687 Alpha virt. eigenvalues -- 24.10858 24.12909 24.13280 24.13654 24.15053 Alpha virt. eigenvalues -- 24.15077 24.16057 24.20808 24.25582 24.30318 Alpha virt. eigenvalues -- 24.34425 35.68388 35.79005 50.10814 50.14819 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.461984 2 C -0.520850 3 H 0.148476 4 H 0.123412 5 H 0.124985 6 C -0.536776 7 H 0.139791 8 H 0.137319 9 H 0.141148 10 C -0.482711 11 H 0.128078 12 H 0.128175 13 H 0.151840 14 N -0.258995 15 C 0.511218 16 C -0.531163 17 C 0.366186 18 C -0.018912 19 C -0.217168 20 C -0.159544 21 C -0.151031 22 C -0.154249 23 H 0.120162 24 H 0.101351 25 H 0.102118 26 H 0.101137 27 H 0.103289 28 N 0.334283 29 C -0.616949 30 C 0.652807 31 C -0.424507 32 C -0.231034 33 C -0.038504 34 C -0.258566 35 C 0.042347 36 H 0.105359 37 H 0.100685 38 H 0.103920 39 H 0.105610 40 H 0.123144 41 H 0.184570 42 H 0.164519 43 C 0.027115 44 C 0.276871 45 C -0.083550 46 C -0.222858 47 C -0.093182 48 C -0.316895 49 C -0.178721 50 H 0.129298 51 H 0.108508 52 H 0.108891 53 H 0.108273 54 H 0.135184 55 O -0.435497 56 H 0.176087 57 O -0.482509 58 H 0.336031 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.461984 2 C -0.123977 6 C -0.118518 10 C -0.074619 14 N 0.077036 15 C 0.511218 16 C -0.355077 17 C 0.366186 18 C 0.084378 19 C -0.116031 20 C -0.057426 21 C -0.049680 22 C -0.034087 28 N 0.334283 29 C -0.267860 30 C 0.652807 31 C -0.301363 32 C -0.125424 33 C 0.065416 34 C -0.157881 35 C 0.147706 43 C 0.027115 44 C 0.276871 45 C 0.051634 46 C -0.114585 47 C 0.015709 48 C -0.208387 49 C -0.049423 55 O -0.435497 57 O -0.482509 Electronic spatial extent (au): = 10716.3742 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.4040 Y= -1.0070 Z= 0.0631 Tot= 4.5181 Quadrupole moment (field-independent basis, Debye-Ang): XX= -166.2559 YY= -174.4325 ZZ= -173.5731 XY= 1.8162 XZ= 10.0887 YZ= -10.8604 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1646 YY= -3.0120 ZZ= -2.1526 XY= 1.8162 XZ= 10.0887 YZ= -10.8604 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -109.2330 YYY= 27.9354 ZZZ= 3.3978 XYY= 31.0352 XXY= 8.3232 XXZ= 32.4314 XZZ= -2.5945 YZZ= -26.2918 YYZ= 11.7685 XYZ= 33.7183 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5990.5916 YYYY= -5685.9394 ZZZZ= -2305.4026 XXXY= 54.1420 XXXZ= 38.5417 YYYX= -94.6822 YYYZ= -59.7319 ZZZX= 6.2904 ZZZY= -9.8625 XXYY= -2066.7116 XXZZ= -1434.1912 YYZZ= -1472.1829 XXYZ= -84.4781 YYXZ= 5.9248 ZZXY= -27.0482 N-N= 3.036962805177D+03 E-N=-9.024320349654D+03 KE= 1.263462117350D+03 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 -0.001353434 0.007496720 0.004422705 2 6 -0.000145009 0.000006407 -0.000753404 3 1 -0.000010598 0.000546708 0.002090185 4 1 -0.002118148 0.002867201 0.001421132 5 1 -0.001288847 -0.000671608 0.001252132 6 6 0.001925091 -0.000477157 0.000768622 7 1 -0.002600658 -0.002232816 0.000984028 8 1 -0.001550721 0.001909033 0.000463229 9 1 -0.001229950 0.000499735 -0.003512240 10 6 0.000049136 -0.000534336 0.000240553 11 1 0.000153781 0.001168138 -0.002781740 12 1 -0.001601939 0.003194172 0.000617877 13 1 0.001722215 0.001976396 -0.000339863 14 7 -0.004859735 0.001626607 -0.001163518 15 6 -0.005523529 -0.013033030 -0.009550763 16 6 0.004042562 0.003994696 -0.002091526 17 6 0.004530840 0.000161435 -0.001718946 18 6 0.002329003 -0.002835551 0.000969412 19 6 0.001120672 -0.004546446 -0.002156803 20 6 -0.000048319 0.001132526 -0.005824820 21 6 0.000428920 0.004808963 -0.003170251 22 6 0.002392152 0.001295707 0.002735537 23 1 -0.000676895 0.002181550 -0.000482023 24 1 -0.000020610 0.002290593 -0.001121402 25 1 0.000017967 0.000312392 -0.002576798 26 1 0.000172623 -0.002068487 -0.001336688 27 1 0.000104446 -0.001295663 0.000055400 28 7 0.001144037 -0.000723957 -0.005447384 29 6 0.003605323 -0.005231712 0.009593432 30 6 0.003062475 -0.004491234 0.000805334 31 6 -0.002009651 -0.002362362 0.000811635 32 6 -0.005127433 -0.001230650 0.002140857 33 6 0.000179669 0.002602249 0.004615246 34 6 0.003672654 0.001551906 0.003150737 35 6 0.002346320 -0.003501896 0.000306492 36 1 0.002390806 -0.000469377 -0.001345131 37 1 0.002366435 0.001525892 0.001448109 38 1 -0.000172710 0.001559965 0.002288323 39 1 -0.002060812 0.000265128 0.000939338 40 1 -0.001871611 -0.000348750 0.000563366 41 1 0.004352523 0.003000066 -0.000923515 42 1 -0.002567921 -0.001060531 0.000034219 43 6 0.001641777 -0.012571773 0.007394117 44 6 -0.002805257 -0.000991815 -0.003538898 45 6 -0.000634059 0.004198176 -0.000348873 46 6 -0.004348458 0.000410439 0.002122367 47 6 -0.002069464 -0.004282385 0.000732080 48 6 0.001975715 -0.004295017 -0.001482827 49 6 0.002957969 0.001513369 -0.001580191 50 1 0.001902770 -0.000772558 -0.000296656 51 1 0.001022774 -0.002014129 -0.000743760 52 1 -0.001169864 -0.002166886 0.000569158 53 1 -0.002135812 0.000093930 0.001199460 54 1 -0.001619849 0.001483106 0.000821447 55 8 -0.010482693 0.007081539 -0.008829580 56 1 -0.004912048 0.000849362 -0.000060428 57 8 0.012859566 0.012006453 0.006171759 58 1 0.002545812 -0.001400433 0.001449739 ------------------------------------------------------------------- Cartesian Forces: Max 0.013033030 RMS 0.003446727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044293583 RMS 0.005543645 Search for a local minimum. Step number 1 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00346 0.00361 0.00403 0.00576 Eigenvalues --- 0.00637 0.00834 0.00859 0.00879 0.00978 Eigenvalues --- 0.01228 0.01371 0.01550 0.01569 0.01602 Eigenvalues --- 0.01622 0.01811 0.02225 0.02243 0.02252 Eigenvalues --- 0.02256 0.02267 0.02270 0.02276 0.02277 Eigenvalues --- 0.02285 0.02286 0.02288 0.02294 0.02294 Eigenvalues --- 0.02296 0.02298 0.02299 0.02301 0.02302 Eigenvalues --- 0.02303 0.02305 0.02307 0.02308 0.02309 Eigenvalues --- 0.02314 0.02348 0.02544 0.04381 0.04545 Eigenvalues --- 0.05352 0.05433 0.05651 0.05651 0.05656 Eigenvalues --- 0.05675 0.05716 0.05720 0.05797 0.06352 Eigenvalues --- 0.06607 0.06654 0.09653 0.13060 0.14995 Eigenvalues --- 0.15338 0.15973 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19172 0.19271 0.21997 0.21998 Eigenvalues --- 0.21999 0.22000 0.22000 0.22000 0.22007 Eigenvalues --- 0.22014 0.23446 0.23461 0.23474 0.24476 Eigenvalues --- 0.24709 0.24881 0.24956 0.24983 0.24991 Eigenvalues --- 0.24999 0.25000 0.25000 0.27844 0.29264 Eigenvalues --- 0.29369 0.29660 0.30918 0.31377 0.32926 Eigenvalues --- 0.33913 0.34242 0.34675 0.35022 0.35068 Eigenvalues --- 0.35081 0.35093 0.35180 0.35198 0.35200 Eigenvalues --- 0.35207 0.35241 0.35820 0.35906 0.35908 Eigenvalues --- 0.35933 0.35959 0.35960 0.35972 0.35988 Eigenvalues --- 0.35997 0.36004 0.36010 0.36015 0.36019 Eigenvalues --- 0.36081 0.36097 0.36597 0.36784 0.37732 Eigenvalues --- 0.43254 0.43469 0.43479 0.43507 0.43549 Eigenvalues --- 0.43605 0.44651 0.47463 0.47675 0.47777 Eigenvalues --- 0.47782 0.48000 0.48054 0.48273 0.48413 Eigenvalues --- 0.48415 0.48500 0.48580 0.48603 0.54943 Eigenvalues --- 0.58212 0.92834 0.96850 RFO step: Lambda=-4.08473236D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.989 Iteration 1 RMS(Cart)= 0.35069532 RMS(Int)= 0.01270866 Iteration 2 RMS(Cart)= 0.12893964 RMS(Int)= 0.00152071 Iteration 3 RMS(Cart)= 0.00494280 RMS(Int)= 0.00053178 Iteration 4 RMS(Cart)= 0.00000696 RMS(Int)= 0.00053177 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00053177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89240 0.00401 0.00000 0.01185 0.01185 2.90425 R2 2.88646 0.00371 0.00000 0.01086 0.01086 2.89733 R3 2.89455 0.00569 0.00000 0.01688 0.01688 2.91143 R4 2.76173 0.01827 0.00000 0.04423 0.04423 2.80596 R5 2.05286 0.00070 0.00000 0.00175 0.00175 2.05461 R6 2.05352 0.00382 0.00000 0.00961 0.00961 2.06313 R7 2.05524 0.00158 0.00000 0.00398 0.00398 2.05922 R8 2.05544 0.00335 0.00000 0.00847 0.00847 2.06391 R9 2.05384 0.00247 0.00000 0.00623 0.00623 2.06007 R10 2.05564 0.00350 0.00000 0.00885 0.00885 2.06450 R11 2.05638 0.00279 0.00000 0.00706 0.00706 2.06344 R12 2.05354 0.00357 0.00000 0.00900 0.00900 2.06254 R13 2.05340 0.00155 0.00000 0.00391 0.00391 2.05731 R14 2.52384 0.01260 0.00000 0.02002 0.02002 2.54386 R15 1.92383 -0.00133 0.00000 -0.00270 -0.00270 1.92113 R16 2.92481 0.01430 0.00000 0.04430 0.04430 2.96911 R17 2.29927 0.01797 0.00000 0.01762 0.01762 2.31689 R18 2.86169 0.01486 0.00000 0.04199 0.04199 2.90368 R19 2.76459 0.02486 0.00000 0.06047 0.06047 2.82506 R20 2.07478 -0.00476 0.00000 -0.01239 -0.01239 2.06239 R21 2.62641 0.00785 0.00000 0.01511 0.01513 2.64155 R22 2.62339 0.00800 0.00000 0.01531 0.01534 2.63873 R23 2.61178 0.00777 0.00000 0.01455 0.01455 2.62633 R24 2.04226 0.00119 0.00000 0.00295 0.00295 2.04521 R25 2.61574 0.00742 0.00000 0.01398 0.01396 2.62970 R26 2.04146 0.00247 0.00000 0.00610 0.00610 2.04756 R27 2.61413 0.00620 0.00000 0.01166 0.01163 2.62576 R28 2.04075 0.00259 0.00000 0.00639 0.00639 2.04714 R29 2.61531 0.00856 0.00000 0.01615 0.01615 2.63146 R30 2.04126 0.00255 0.00000 0.00630 0.00630 2.04756 R31 2.03931 0.00159 0.00000 0.00390 0.00390 2.04321 R32 2.74757 0.02642 0.00000 0.06252 0.06252 2.81008 R33 2.55182 0.01817 0.00000 0.03045 0.03045 2.58228 R34 2.85299 0.00979 0.00000 0.02731 0.02731 2.88030 R35 2.06206 -0.00486 0.00000 -0.01239 -0.01239 2.04966 R36 2.06924 -0.00226 0.00000 -0.00583 -0.00583 2.06340 R37 2.62549 0.00842 0.00000 0.01609 0.01619 2.64169 R38 2.62051 0.00666 0.00000 0.01258 0.01269 2.63320 R39 2.61235 0.00713 0.00000 0.01339 0.01339 2.62574 R40 2.04364 0.00142 0.00000 0.00351 0.00351 2.04715 R41 2.61716 0.00744 0.00000 0.01418 0.01407 2.63123 R42 2.04186 0.00228 0.00000 0.00564 0.00564 2.04750 R43 2.61399 0.00635 0.00000 0.01203 0.01192 2.62592 R44 2.04058 0.00277 0.00000 0.00683 0.00683 2.04741 R45 2.61463 0.00835 0.00000 0.01572 0.01572 2.63036 R46 2.03955 0.00315 0.00000 0.00777 0.00777 2.04732 R47 2.04101 0.00276 0.00000 0.00682 0.00682 2.04783 R48 2.82481 0.00827 0.00000 0.02210 0.02210 2.84691 R49 2.31654 0.01488 0.00000 0.01519 0.01519 2.33173 R50 2.62603 0.00630 0.00000 0.01202 0.01202 2.63805 R51 2.62916 0.00612 0.00000 0.01174 0.01174 2.64090 R52 2.61436 0.00698 0.00000 0.01314 0.01314 2.62750 R53 2.04144 0.00218 0.00000 0.00539 0.00539 2.04683 R54 2.61669 0.00700 0.00000 0.01333 0.01333 2.63002 R55 2.04067 0.00244 0.00000 0.00603 0.00603 2.04670 R56 2.61772 0.00671 0.00000 0.01279 0.01279 2.63051 R57 2.04052 0.00253 0.00000 0.00623 0.00623 2.04676 R58 2.61384 0.00720 0.00000 0.01353 0.01353 2.62738 R59 2.04086 0.00237 0.00000 0.00586 0.00586 2.04672 R60 2.04228 0.00184 0.00000 0.00455 0.00455 2.04683 A1 1.92767 -0.00164 0.00000 -0.01532 -0.01527 1.91240 A2 1.92229 -0.00039 0.00000 0.00073 0.00030 1.92259 A3 1.91055 0.00335 0.00000 0.02846 0.02833 1.93888 A4 1.92550 -0.00020 0.00000 -0.01124 -0.01127 1.91423 A5 1.86505 -0.00179 0.00000 -0.01305 -0.01287 1.85218 A6 1.91189 0.00069 0.00000 0.01067 0.01040 1.92230 A7 1.91599 0.00294 0.00000 0.01610 0.01607 1.93206 A8 1.92409 -0.00073 0.00000 -0.00518 -0.00517 1.91892 A9 1.92454 0.00064 0.00000 0.00309 0.00304 1.92759 A10 1.90398 -0.00112 0.00000 -0.00542 -0.00540 1.89857 A11 1.89256 -0.00105 0.00000 -0.00205 -0.00214 1.89043 A12 1.90223 -0.00072 0.00000 -0.00674 -0.00674 1.89549 A13 1.92698 0.00137 0.00000 0.00745 0.00743 1.93440 A14 1.92347 -0.00020 0.00000 -0.00224 -0.00223 1.92124 A15 1.92783 0.00150 0.00000 0.00788 0.00786 1.93569 A16 1.89540 -0.00084 0.00000 -0.00514 -0.00514 1.89027 A17 1.89295 -0.00090 0.00000 -0.00206 -0.00211 1.89084 A18 1.89642 -0.00100 0.00000 -0.00632 -0.00631 1.89011 A19 1.92516 0.00096 0.00000 0.00446 0.00442 1.92958 A20 1.92419 -0.00019 0.00000 -0.00199 -0.00199 1.92220 A21 1.91305 0.00294 0.00000 0.01576 0.01572 1.92877 A22 1.89772 -0.00100 0.00000 -0.00739 -0.00738 1.89034 A23 1.90344 -0.00150 0.00000 -0.00539 -0.00547 1.89797 A24 1.89992 -0.00128 0.00000 -0.00583 -0.00584 1.89408 A25 2.18907 0.01104 0.00000 0.04161 0.04156 2.23063 A26 2.04986 -0.00301 0.00000 -0.00889 -0.00895 2.04091 A27 2.04183 -0.00810 0.00000 -0.03408 -0.03413 2.00770 A28 1.98056 0.01260 0.00000 0.04268 0.04149 2.02205 A29 2.19993 -0.00612 0.00000 -0.02103 -0.02222 2.17771 A30 2.10266 -0.00651 0.00000 -0.02232 -0.02352 2.07915 A31 1.96531 -0.00740 0.00000 -0.01324 -0.01682 1.94848 A32 1.97057 0.01530 0.00000 0.09039 0.08959 2.06016 A33 1.83748 -0.00184 0.00000 -0.02206 -0.02203 1.81545 A34 1.94708 0.00056 0.00000 0.02154 0.01931 1.96639 A35 1.87855 -0.00228 0.00000 -0.05163 -0.05229 1.82625 A36 1.85544 -0.00533 0.00000 -0.03777 -0.03689 1.81855 A37 2.09248 0.00149 0.00000 0.00473 0.00455 2.09703 A38 2.11516 0.00217 0.00000 0.00705 0.00685 2.12201 A39 2.07408 -0.00375 0.00000 -0.01340 -0.01347 2.06061 A40 2.10604 0.00201 0.00000 0.00739 0.00743 2.11346 A41 2.09071 -0.00048 0.00000 -0.00109 -0.00111 2.08960 A42 2.08642 -0.00153 0.00000 -0.00628 -0.00630 2.08011 A43 2.09684 0.00056 0.00000 0.00185 0.00184 2.09868 A44 2.08986 -0.00030 0.00000 -0.00105 -0.00104 2.08882 A45 2.09648 -0.00025 0.00000 -0.00080 -0.00080 2.09568 A46 2.08654 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2.09553 -0.00111 0.00000 -0.00497 -0.00497 2.09057 D1 3.08854 0.00050 0.00000 0.00910 0.00907 3.09761 D2 -1.09674 0.00052 0.00000 0.00937 0.00931 -1.08744 D3 1.00446 -0.00044 0.00000 -0.00037 -0.00045 1.00401 D4 -1.06344 -0.00112 0.00000 -0.01476 -0.01476 -1.07820 D5 1.03446 -0.00109 0.00000 -0.01450 -0.01453 1.01993 D6 3.13567 -0.00205 0.00000 -0.02424 -0.02429 3.11138 D7 1.03967 0.00162 0.00000 0.01692 0.01703 1.05670 D8 3.13757 0.00165 0.00000 0.01719 0.01726 -3.12835 D9 -1.04441 0.00069 0.00000 0.00745 0.00751 -1.03690 D10 -1.02851 -0.00091 0.00000 -0.00795 -0.00794 -1.03645 D11 1.06536 -0.00121 0.00000 -0.01102 -0.01103 1.05433 D12 -3.12214 -0.00163 0.00000 -0.01527 -0.01530 -3.13744 D13 3.12536 0.00081 0.00000 0.00892 0.00894 3.13430 D14 -1.06395 0.00051 0.00000 0.00586 0.00585 -1.05810 D15 1.03173 0.00009 0.00000 0.00160 0.00158 1.03331 D16 1.04822 0.00115 0.00000 0.01003 0.01007 1.05829 D17 -3.14110 0.00085 0.00000 0.00697 0.00699 -3.13411 D18 -1.04541 0.00043 0.00000 0.00271 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3.08625 -0.00048 0.00000 -0.01892 -0.01877 3.06748 D38 1.15050 0.00374 0.00000 0.03903 0.03914 1.18964 D39 -1.07387 -0.00371 0.00000 -0.05603 -0.05641 -1.13028 D40 -3.09077 -0.00396 0.00000 -0.04323 -0.04301 -3.13378 D41 -1.98307 0.00838 0.00000 0.12543 0.12558 -1.85749 D42 2.07575 0.00093 0.00000 0.03037 0.03003 2.10577 D43 0.05885 0.00068 0.00000 0.04317 0.04343 0.10228 D44 -2.89216 -0.00909 0.00000 -0.09182 -0.09090 -2.98307 D45 0.30816 -0.00712 0.00000 -0.05874 -0.05764 0.25053 D46 -0.65541 0.00612 0.00000 0.03861 0.03793 -0.61748 D47 2.54491 0.00808 0.00000 0.07169 0.07120 2.61611 D48 1.37366 -0.00137 0.00000 -0.02600 -0.02652 1.34714 D49 -1.70920 0.00059 0.00000 0.00708 0.00675 -1.70245 D50 -1.55669 -0.00788 0.00000 -0.13796 -0.13752 -1.69420 D51 1.39480 -0.00236 0.00000 -0.02249 -0.01974 1.37507 D52 2.49257 -0.01095 0.00000 -0.21321 -0.21560 2.27697 D53 -0.83913 -0.00543 0.00000 -0.09774 -0.09782 -0.93695 D54 0.44944 -0.00535 0.00000 -0.14032 -0.14184 0.30760 D55 -2.88225 0.00017 0.00000 -0.02485 -0.02406 -2.90631 D56 -3.11691 0.00137 0.00000 0.02382 0.02372 -3.09319 D57 0.03167 0.00112 0.00000 0.02004 0.01994 0.05161 D58 -0.03268 -0.00036 0.00000 -0.00781 -0.00774 -0.04041 D59 3.11591 -0.00061 0.00000 -0.01159 -0.01152 3.10440 D60 3.10975 -0.00129 0.00000 -0.02249 -0.02243 3.08732 D61 -0.02140 -0.00149 0.00000 -0.02575 -0.02571 -0.04711 D62 0.02628 0.00048 0.00000 0.00966 0.00959 0.03587 D63 -3.10487 0.00029 0.00000 0.00640 0.00631 -3.09856 D64 0.01549 0.00003 0.00000 0.00096 0.00096 0.01645 D65 -3.12923 0.00003 0.00000 0.00081 0.00081 -3.12841 D66 -3.13308 0.00029 0.00000 0.00476 0.00474 -3.12834 D67 0.00539 0.00029 0.00000 0.00460 0.00459 0.00998 D68 0.00851 0.00028 0.00000 0.00447 0.00447 0.01298 D69 -3.13908 0.00008 0.00000 0.00107 0.00106 -3.13801 D70 -3.12995 0.00027 0.00000 0.00462 0.00462 -3.12533 D71 0.00565 0.00008 0.00000 0.00122 0.00121 0.00686 D72 -0.01484 -0.00015 0.00000 -0.00259 -0.00260 -0.01744 D73 3.12844 -0.00021 0.00000 -0.00372 -0.00373 3.12471 D74 3.13275 0.00005 0.00000 0.00081 0.00081 3.13356 D75 -0.00716 -0.00001 0.00000 -0.00032 -0.00033 -0.00748 D76 -0.00276 -0.00027 0.00000 -0.00466 -0.00466 -0.00742 D77 3.12841 -0.00006 0.00000 -0.00130 -0.00133 3.12709 D78 3.13716 -0.00020 0.00000 -0.00353 -0.00353 3.13363 D79 -0.01485 0.00001 0.00000 -0.00018 -0.00020 -0.01505 D80 1.19069 0.00513 0.00000 0.08615 0.08599 1.27669 D81 -2.99184 0.00917 0.00000 0.11272 0.11176 -2.88009 D82 -0.92488 -0.00112 0.00000 0.03759 0.03778 -0.88710 D83 -1.75535 -0.00191 0.00000 -0.03734 -0.03688 -1.79223 D84 0.34530 0.00213 0.00000 -0.01077 -0.01112 0.33418 D85 2.41226 -0.00816 0.00000 -0.08590 -0.08510 2.32716 D86 3.01168 -0.00588 0.00000 -0.09377 -0.09268 2.91900 D87 -0.09631 -0.00500 0.00000 -0.07975 -0.07856 -0.17487 D88 -0.33554 0.00233 0.00000 0.03876 0.03757 -0.29797 D89 2.83966 0.00321 0.00000 0.05278 0.05169 2.89134 D90 1.29004 0.00113 0.00000 0.02152 0.02124 1.31128 D91 -1.81549 -0.00299 0.00000 -0.05083 -0.05149 -1.86698 D92 -0.80363 -0.00333 0.00000 -0.00829 -0.00739 -0.81102 D93 2.37403 -0.00745 0.00000 -0.08065 -0.08012 2.29391 D94 -2.89425 0.00713 0.00000 0.06923 0.06917 -2.82509 D95 0.28340 0.00302 0.00000 -0.00312 -0.00356 0.27984 D96 -3.10747 -0.00386 0.00000 -0.06466 -0.06500 3.11072 D97 0.03600 -0.00279 0.00000 -0.04849 -0.04867 -0.01268 D98 -0.00117 0.00019 0.00000 0.00621 0.00612 0.00495 D99 -3.14088 0.00125 0.00000 0.02237 0.02244 -3.11844 D100 3.10175 0.00415 0.00000 0.06761 0.06701 -3.11443 D101 -0.03320 0.00306 0.00000 0.05130 0.05079 0.01759 D102 -0.00379 -0.00013 0.00000 -0.00530 -0.00512 -0.00891 D103 -3.13873 -0.00122 0.00000 -0.02161 -0.02135 3.12310 D104 0.00714 -0.00015 0.00000 -0.00372 -0.00378 0.00336 D105 -3.13680 0.00027 0.00000 0.00337 0.00338 -3.13342 D106 -3.13634 -0.00122 0.00000 -0.01999 -0.02008 3.12676 D107 0.00290 -0.00079 0.00000 -0.01290 -0.01293 -0.01002 D108 -0.00814 0.00006 0.00000 0.00029 0.00035 -0.00779 D109 3.13077 0.00031 0.00000 0.00501 0.00505 3.13582 D110 3.13580 -0.00036 0.00000 -0.00682 -0.00681 3.12899 D111 -0.00847 -0.00012 0.00000 -0.00209 -0.00212 -0.01059 D112 0.00321 -0.00001 0.00000 0.00063 0.00066 0.00386 D113 3.13561 0.00042 0.00000 0.00752 0.00745 -3.14013 D114 -3.13570 -0.00025 0.00000 -0.00410 -0.00404 -3.13975 D115 -0.00330 0.00017 0.00000 0.00279 0.00275 -0.00056 D116 0.00278 0.00005 0.00000 0.00192 0.00180 0.00458 D117 3.13774 0.00113 0.00000 0.01817 0.01800 -3.12745 D118 -3.12966 -0.00037 0.00000 -0.00493 -0.00496 -3.13462 D119 0.00530 0.00071 0.00000 0.01132 0.01124 0.01654 D120 2.16738 0.00092 0.00000 0.01722 0.01717 2.18455 D121 -1.07121 0.00050 0.00000 0.01057 0.01051 -1.06070 D122 -1.00660 0.00024 0.00000 0.00428 0.00434 -1.00226 D123 2.03799 -0.00018 0.00000 -0.00236 -0.00232 2.03567 D124 3.08001 -0.00028 0.00000 -0.00549 -0.00547 3.07454 D125 -0.06027 -0.00029 0.00000 -0.00558 -0.00557 -0.06584 D126 0.03379 0.00001 0.00000 0.00058 0.00058 0.03436 D127 -3.10650 -0.00000 0.00000 0.00048 0.00048 -3.10602 D128 -3.06607 0.00056 0.00000 0.00841 0.00842 -3.05765 D129 0.06393 0.00060 0.00000 0.00923 0.00924 0.07317 D130 -0.02191 0.00013 0.00000 0.00176 0.00176 -0.02015 D131 3.10809 0.00017 0.00000 0.00258 0.00258 3.11067 D132 -0.02097 -0.00014 0.00000 -0.00240 -0.00239 -0.02337 D133 3.12880 -0.00011 0.00000 -0.00167 -0.00167 3.12713 D134 3.11929 -0.00013 0.00000 -0.00229 -0.00229 3.11701 D135 -0.01411 -0.00009 0.00000 -0.00157 -0.00157 -0.01568 D136 -0.00391 0.00011 0.00000 0.00180 0.00180 -0.00211 D137 -3.13574 0.00003 0.00000 0.00066 0.00065 -3.13509 D138 3.12948 0.00008 0.00000 0.00107 0.00107 3.13055 D139 -0.00235 -0.00000 0.00000 -0.00008 -0.00007 -0.00243 D140 0.01577 0.00002 0.00000 0.00052 0.00051 0.01628 D141 -3.12457 -0.00003 0.00000 -0.00047 -0.00047 -3.12504 D142 -3.13557 0.00010 0.00000 0.00166 0.00165 -3.13392 D143 0.00727 0.00004 0.00000 0.00067 0.00067 0.00794 D144 -0.00277 -0.00014 0.00000 -0.00229 -0.00229 -0.00505 D145 -3.13274 -0.00019 0.00000 -0.00316 -0.00316 -3.13590 D146 3.13758 -0.00009 0.00000 -0.00130 -0.00130 3.13627 D147 0.00760 -0.00014 0.00000 -0.00218 -0.00218 0.00543 Item Value Threshold Converged? Maximum Force 0.044294 0.000450 NO RMS Force 0.005544 0.000300 NO Maximum Displacement 2.277875 0.001800 NO RMS Displacement 0.468360 0.001200 NO Predicted change in Energy=-2.720350D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 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 2.797424 -1.675099 1.842201 2 6 0 2.248645 -3.108005 1.929198 3 1 0 2.227995 -3.571956 0.946122 4 1 0 2.878593 -3.708708 2.588188 5 1 0 1.234199 -3.103538 2.327084 6 6 0 2.756537 -1.024308 3.229824 7 1 0 1.735092 -0.995487 3.615389 8 1 0 3.370227 -1.593407 3.928335 9 1 0 3.138679 -0.001531 3.192157 10 6 0 4.246732 -1.692474 1.319853 11 1 0 4.656537 -0.680738 1.292361 12 1 0 4.874827 -2.299126 1.974627 13 1 0 4.285540 -2.113056 0.316443 14 7 0 1.948020 -0.829980 0.965236 15 6 0 1.688428 -1.000303 -0.344621 16 6 0 0.891317 0.160409 -1.041751 17 6 0 1.728782 1.445139 -1.137360 18 6 0 1.135194 2.640982 -1.551591 19 6 0 1.885847 3.801178 -1.699886 20 6 0 3.255609 3.785907 -1.454933 21 6 0 3.864523 2.595705 -1.076341 22 6 0 3.108641 1.436231 -0.923546 23 1 0 3.607427 0.519361 -0.641409 24 1 0 4.932783 2.565620 -0.897644 25 1 0 3.841986 4.689900 -1.566728 26 1 0 1.400002 4.718518 -2.010465 27 1 0 0.073277 2.669464 -1.758586 28 7 0 -0.510793 0.418834 -0.592082 29 6 0 -1.606968 -0.186999 -1.393724 30 6 0 -1.879080 -1.685133 -1.325119 31 6 0 -2.514900 -2.236012 -0.208677 32 6 0 -2.800029 -3.594781 -0.152900 33 6 0 -2.449121 -4.425668 -1.213668 34 6 0 -1.821549 -3.887312 -2.330468 35 6 0 -1.541768 -2.524875 -2.384697 36 1 0 -1.064013 -2.111655 -3.265226 37 1 0 -1.546637 -4.527087 -3.160440 38 1 0 -2.666348 -5.486152 -1.168513 39 1 0 -3.300096 -4.006363 0.715712 40 1 0 -2.803574 -1.593986 0.614745 41 1 0 -2.520729 0.314619 -1.093965 42 1 0 -1.415733 0.083468 -2.434175 43 6 0 -0.765764 1.111024 0.558194 44 6 0 -2.164945 1.599943 0.828117 45 6 0 -2.785246 1.242930 2.026689 46 6 0 -4.044011 1.742494 2.341637 47 6 0 -4.681285 2.624888 1.474335 48 6 0 -4.054722 3.008324 0.291930 49 6 0 -2.803356 2.496754 -0.032799 50 1 0 -2.318837 2.803183 -0.951779 51 1 0 -4.540439 3.706696 -0.378452 52 1 0 -5.659230 3.018936 1.722222 53 1 0 -4.523389 1.449450 3.267570 54 1 0 -2.277449 0.573981 2.710675 55 8 0 0.111740 1.402245 1.375309 56 1 0 0.783497 -0.175988 -2.074368 57 8 0 2.111836 -1.926972 -1.026671 58 1 0 1.576996 0.025805 1.369572 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1623419 0.1387552 0.1026537 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2920.2918834495 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 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= 58. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.01D-06 NBF= 978 NBsUse= 973 1.00D-06 EigRej= 8.81D-07 NBFU= 973 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269281/Gau-39966.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.961785 0.046077 -0.062241 0.262626 Ang= 31.78 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= 47330352. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1106. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3539 1842. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1886. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2705 2655. Error on total polarization charges = 0.02351 SCF Done: E(RB3LYP) = -1267.99351926 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0044 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000589565 0.003910147 0.000087721 2 6 0.001463104 -0.002292736 -0.001449695 3 1 0.001318371 0.000796364 0.000813883 4 1 -0.000119472 -0.000182589 -0.000189743 5 1 -0.001283759 -0.000891233 0.000959412 6 6 0.000629828 -0.001349392 -0.000225250 7 1 -0.000496393 0.000012083 0.000264331 8 1 -0.000018856 0.000290703 -0.000012683 9 1 -0.000328493 0.000345545 -0.000405527 10 6 -0.000063729 -0.002335106 0.000462363 11 1 -0.000114159 0.000392737 -0.000182589 12 1 -0.000459632 -0.000014620 0.000106534 13 1 0.000720378 0.000648599 -0.000031933 14 7 -0.000927136 -0.004999838 0.001494498 15 6 -0.005113619 -0.004419412 -0.006616194 16 6 -0.000180771 -0.002820467 -0.001901370 17 6 0.000164966 -0.001188266 -0.001921545 18 6 -0.000337551 0.000023336 0.001115899 19 6 0.000398262 -0.000136748 -0.000052023 20 6 0.000191020 0.000027760 -0.000363866 21 6 0.000467170 0.000077675 -0.000047413 22 6 0.000498272 -0.000487689 0.001089360 23 1 -0.000472461 0.000281218 -0.000933278 24 1 -0.000047108 0.000188006 0.000271288 25 1 -0.000049574 -0.000020456 -0.000048134 26 1 0.000029766 -0.000175191 0.000192408 27 1 -0.000149642 -0.000300680 -0.000176404 28 7 -0.003613033 0.009111059 0.008135002 29 6 0.007277184 -0.005475475 -0.002200361 30 6 -0.005771919 0.007224778 -0.007155285 31 6 0.000344799 -0.000392003 -0.000443258 32 6 -0.000821526 -0.000049937 0.000201752 33 6 -0.000219206 0.000556910 0.000715401 34 6 0.000870150 0.000199228 0.000409830 35 6 0.001014102 -0.000201613 -0.001256776 36 1 0.000347856 0.000471306 -0.000492323 37 1 0.000206947 -0.000227624 0.000012309 38 1 0.000097197 -0.000128230 0.000068172 39 1 -0.000149347 -0.000002429 -0.000088162 40 1 -0.000819965 0.000301345 -0.000184396 41 1 0.001588805 -0.000540418 -0.001018482 42 1 0.000205138 -0.000826399 0.000468079 43 6 -0.000839830 -0.001117431 -0.000049085 44 6 -0.000606090 -0.001079244 -0.000097768 45 6 0.000273696 0.000930173 -0.000133003 46 6 -0.000075116 0.000145002 -0.000225464 47 6 -0.000028318 -0.000290130 -0.000096241 48 6 -0.000231307 -0.000163741 -0.000345946 49 6 -0.000270749 0.000778385 0.000150042 50 1 0.000255516 -0.000439950 0.000360447 51 1 0.000086730 0.000013091 -0.000199686 52 1 -0.000022799 -0.000108862 0.000078564 53 1 -0.000050848 0.000101712 0.000149234 54 1 -0.000064251 -0.000050657 0.000402765 55 8 0.002935022 0.004680047 0.000115791 56 1 -0.002026174 0.001852435 0.004040167 57 8 0.003884487 0.000851308 0.004409440 58 1 -0.000085499 -0.001502387 0.001969190 ------------------------------------------------------------------- Cartesian Forces: Max 0.009111059 RMS 0.001979537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022125314 RMS 0.002664287 Search for a local minimum. Step number 2 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.90D-03 DEPred=-2.72D-02 R= 2.91D-01 Trust test= 2.91D-01 RLast= 5.76D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00346 0.00361 0.00403 0.00577 Eigenvalues --- 0.00637 0.00834 0.00879 0.00897 0.00982 Eigenvalues --- 0.01261 0.01462 0.01548 0.01573 0.01636 Eigenvalues --- 0.01747 0.01813 0.02224 0.02243 0.02256 Eigenvalues --- 0.02258 0.02267 0.02269 0.02276 0.02279 Eigenvalues --- 0.02286 0.02288 0.02289 0.02294 0.02294 Eigenvalues --- 0.02297 0.02298 0.02299 0.02301 0.02302 Eigenvalues --- 0.02304 0.02305 0.02307 0.02308 0.02309 Eigenvalues --- 0.02314 0.02356 0.02571 0.03934 0.04241 Eigenvalues --- 0.04729 0.05224 0.05572 0.05588 0.05604 Eigenvalues --- 0.05650 0.05665 0.05667 0.05905 0.06351 Eigenvalues --- 0.06711 0.06979 0.11194 0.13971 0.14907 Eigenvalues --- 0.15359 0.15866 0.15972 0.15998 0.15999 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 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.19888 0.20560 0.21968 0.21996 Eigenvalues --- 0.21997 0.22000 0.22000 0.22000 0.22001 Eigenvalues --- 0.23163 0.23441 0.23458 0.23469 0.24520 Eigenvalues --- 0.24866 0.24892 0.24896 0.24954 0.24973 Eigenvalues --- 0.24984 0.24995 0.27317 0.29179 0.29349 Eigenvalues --- 0.29634 0.30269 0.30884 0.32206 0.32893 Eigenvalues --- 0.33876 0.34241 0.34642 0.34978 0.35036 Eigenvalues --- 0.35074 0.35092 0.35166 0.35187 0.35199 Eigenvalues --- 0.35208 0.35242 0.35806 0.35889 0.35907 Eigenvalues --- 0.35920 0.35942 0.35959 0.35967 0.35978 Eigenvalues --- 0.35995 0.36002 0.36008 0.36013 0.36017 Eigenvalues --- 0.36075 0.36096 0.36584 0.37342 0.40592 Eigenvalues --- 0.43303 0.43504 0.43505 0.43565 0.43593 Eigenvalues --- 0.43635 0.44649 0.46917 0.47473 0.47682 Eigenvalues --- 0.47784 0.47876 0.48041 0.48272 0.48371 Eigenvalues --- 0.48415 0.48435 0.48538 0.48599 0.54788 Eigenvalues --- 0.58268 0.92408 0.96222 RFO step: Lambda=-5.45708720D-03 EMin= 2.28239200D-03 Quartic linear search produced a step of -0.39800. Iteration 1 RMS(Cart)= 0.31372786 RMS(Int)= 0.01042857 Iteration 2 RMS(Cart)= 0.06992547 RMS(Int)= 0.00073389 Iteration 3 RMS(Cart)= 0.00111503 RMS(Int)= 0.00061240 Iteration 4 RMS(Cart)= 0.00000143 RMS(Int)= 0.00061240 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90425 -0.00042 -0.00472 0.00596 0.00124 2.90549 R2 2.89733 0.00039 -0.00432 0.00703 0.00271 2.90003 R3 2.91143 -0.00109 -0.00672 0.00748 0.00076 2.91219 R4 2.80596 -0.00136 -0.01760 0.02362 0.00601 2.81197 R5 2.05461 0.00156 -0.00070 0.00366 0.00296 2.05757 R6 2.06313 -0.00014 -0.00383 0.00537 0.00154 2.06467 R7 2.05922 0.00175 -0.00158 0.00529 0.00371 2.06293 R8 2.06391 0.00036 -0.00337 0.00555 0.00218 2.06608 R9 2.06007 0.00026 -0.00248 0.00406 0.00158 2.06165 R10 2.06450 0.00032 -0.00352 0.00570 0.00218 2.06668 R11 2.06344 0.00011 -0.00281 0.00430 0.00149 2.06493 R12 2.06254 0.00021 -0.00358 0.00560 0.00202 2.06455 R13 2.05731 0.00071 -0.00156 0.00347 0.00192 2.05923 R14 2.54386 -0.00356 -0.00797 0.00830 0.00034 2.54420 R15 1.92113 -0.00001 0.00107 -0.00161 -0.00054 1.92059 R16 2.96911 -0.00887 -0.01763 0.00639 -0.01124 2.95787 R17 2.31689 0.00517 -0.00701 0.01393 0.00692 2.32381 R18 2.90368 0.00091 -0.01671 0.02595 0.00924 2.91292 R19 2.82506 -0.01281 -0.02407 0.01441 -0.00965 2.81541 R20 2.06239 -0.00073 0.00493 -0.00847 -0.00354 2.05885 R21 2.64155 -0.00022 -0.00602 0.00866 0.00263 2.64418 R22 2.63873 -0.00022 -0.00610 0.00879 0.00267 2.64140 R23 2.62633 0.00005 -0.00579 0.00869 0.00290 2.62923 R24 2.04521 0.00017 -0.00117 0.00200 0.00083 2.04604 R25 2.62970 0.00031 -0.00556 0.00868 0.00314 2.63284 R26 2.04756 0.00006 -0.00243 0.00366 0.00123 2.04879 R27 2.62576 0.00038 -0.00463 0.00741 0.00279 2.62855 R28 2.04714 0.00004 -0.00254 0.00380 0.00125 2.04839 R29 2.63146 0.00013 -0.00643 0.00974 0.00331 2.63478 R30 2.04756 0.00003 -0.00251 0.00372 0.00122 2.04877 R31 2.04321 -0.00015 -0.00155 0.00203 0.00048 2.04369 R32 2.81008 -0.00677 -0.02488 0.02585 0.00097 2.81106 R33 2.58228 -0.00217 -0.01212 0.01581 0.00369 2.58597 R34 2.88030 -0.00484 -0.01087 0.00659 -0.00428 2.87602 R35 2.04966 -0.00027 0.00493 -0.00767 -0.00273 2.04693 R36 2.06340 0.00019 0.00232 -0.00306 -0.00074 2.06267 R37 2.64169 0.00022 -0.00644 0.00982 0.00336 2.64504 R38 2.63320 0.00077 -0.00505 0.00846 0.00338 2.63658 R39 2.62574 0.00058 -0.00533 0.00863 0.00331 2.62905 R40 2.04715 0.00064 -0.00140 0.00311 0.00171 2.04887 R41 2.63123 0.00120 -0.00560 0.00987 0.00429 2.63552 R42 2.04750 0.00008 -0.00225 0.00342 0.00117 2.04867 R43 2.62592 0.00122 -0.00475 0.00863 0.00391 2.62983 R44 2.04741 0.00002 -0.00272 0.00402 0.00130 2.04871 R45 2.63036 0.00078 -0.00626 0.01031 0.00405 2.63441 R46 2.04732 0.00009 -0.00309 0.00468 0.00159 2.04891 R47 2.04783 0.00057 -0.00272 0.00492 0.00221 2.05004 R48 2.84691 0.00042 -0.00880 0.01356 0.00477 2.85168 R49 2.33173 0.00110 -0.00605 0.00994 0.00390 2.33562 R50 2.63805 -0.00018 -0.00478 0.00688 0.00210 2.64015 R51 2.64090 -0.00026 -0.00467 0.00661 0.00194 2.64284 R52 2.62750 0.00008 -0.00523 0.00789 0.00266 2.63016 R53 2.04683 0.00010 -0.00214 0.00330 0.00116 2.04799 R54 2.63002 0.00035 -0.00530 0.00835 0.00305 2.63306 R55 2.04670 0.00010 -0.00240 0.00369 0.00129 2.04798 R56 2.63051 0.00016 -0.00509 0.00780 0.00271 2.63322 R57 2.04676 0.00012 -0.00248 0.00383 0.00135 2.04811 R58 2.62738 0.00023 -0.00539 0.00832 0.00293 2.63031 R59 2.04672 0.00009 -0.00233 0.00357 0.00124 2.04796 R60 2.04683 0.00003 -0.00181 0.00270 0.00089 2.04772 A1 1.91240 0.00062 0.00608 -0.00317 0.00286 1.91527 A2 1.92259 0.00065 -0.00012 0.00324 0.00327 1.92586 A3 1.93888 -0.00177 -0.01128 0.00009 -0.01113 1.92775 A4 1.91423 -0.00059 0.00449 -0.00095 0.00354 1.91777 A5 1.85218 0.00033 0.00512 -0.00572 -0.00068 1.85150 A6 1.92230 0.00074 -0.00414 0.00611 0.00208 1.92437 A7 1.93206 0.00063 -0.00640 0.01121 0.00482 1.93687 A8 1.91892 -0.00059 0.00206 -0.00578 -0.00372 1.91519 A9 1.92759 0.00037 -0.00121 0.00352 0.00232 1.92991 A10 1.89857 -0.00022 0.00215 -0.00476 -0.00261 1.89597 A11 1.89043 -0.00001 0.00085 0.00044 0.00130 1.89173 A12 1.89549 -0.00020 0.00268 -0.00495 -0.00226 1.89322 A13 1.93440 0.00038 -0.00296 0.00570 0.00276 1.93716 A14 1.92124 -0.00040 0.00089 -0.00322 -0.00233 1.91890 A15 1.93569 0.00050 -0.00313 0.00626 0.00314 1.93883 A16 1.89027 -0.00014 0.00204 -0.00371 -0.00166 1.88860 A17 1.89084 -0.00011 0.00084 -0.00050 0.00035 1.89119 A18 1.89011 -0.00026 0.00251 -0.00496 -0.00245 1.88766 A19 1.92958 0.00038 -0.00176 0.00396 0.00220 1.93179 A20 1.92220 -0.00089 0.00079 -0.00501 -0.00422 1.91799 A21 1.92877 0.00105 -0.00626 0.01271 0.00646 1.93523 A22 1.89034 -0.00007 0.00294 -0.00513 -0.00219 1.88815 A23 1.89797 -0.00037 0.00218 -0.00303 -0.00084 1.89713 A24 1.89408 -0.00012 0.00232 -0.00397 -0.00164 1.89244 A25 2.23063 -0.00313 -0.01654 0.01582 -0.00113 2.22950 A26 2.04091 0.00256 0.00356 0.00399 0.00714 2.04806 A27 2.00770 0.00069 0.01358 -0.01597 -0.00280 2.00490 A28 2.02205 -0.00285 -0.01651 0.02204 -0.00009 2.02196 A29 2.17771 0.00366 0.00884 0.00216 0.00531 2.18302 A30 2.07915 -0.00043 0.00936 -0.00959 -0.00581 2.07334 A31 1.94848 0.01078 0.00669 0.01415 0.02207 1.97056 A32 2.06016 -0.01445 -0.03566 -0.00924 -0.04461 2.01556 A33 1.81545 -0.00020 0.00877 -0.01186 -0.00336 1.81210 A34 1.96639 0.00229 -0.00769 0.00973 0.00291 1.96930 A35 1.82625 -0.00173 0.02081 -0.00341 0.01753 1.84378 A36 1.81855 0.00384 0.01468 -0.00288 0.01121 1.82976 A37 2.09703 -0.00213 -0.00181 -0.00240 -0.00413 2.09290 A38 2.12201 0.00177 -0.00273 0.00821 0.00556 2.12757 A39 2.06061 0.00032 0.00536 -0.00679 -0.00141 2.05920 A40 2.11346 0.00005 -0.00296 0.00430 0.00132 2.11478 A41 2.08960 0.00025 0.00044 0.00026 0.00071 2.09032 A42 2.08011 -0.00030 0.00251 -0.00455 -0.00203 2.07809 A43 2.09868 -0.00007 -0.00073 0.00093 0.00020 2.09888 A44 2.08882 -0.00022 0.00042 -0.00147 -0.00106 2.08776 A45 2.09568 0.00029 0.00032 0.00054 0.00086 2.09654 A46 2.08142 -0.00022 0.00204 -0.00327 -0.00122 2.08020 A47 2.10073 0.00009 -0.00130 0.00197 0.00066 2.10139 A48 2.10100 0.00012 -0.00073 0.00131 0.00058 2.10157 A49 2.10046 0.00019 -0.00019 0.00091 0.00072 2.10118 A50 2.09529 0.00024 0.00011 0.00077 0.00088 2.09617 A51 2.08743 -0.00044 0.00008 -0.00168 -0.00160 2.08583 A52 2.11098 -0.00026 -0.00341 0.00410 0.00067 2.11165 A53 2.09582 0.00106 -0.00148 0.00562 0.00414 2.09996 A54 2.07636 -0.00080 0.00488 -0.00972 -0.00483 2.07154 A55 2.04743 -0.00571 -0.01427 0.00269 -0.01308 2.03435 A56 2.11270 -0.00887 -0.00308 -0.02127 -0.02558 2.08712 A57 2.12072 0.01447 0.01158 0.01358 0.02345 2.14417 A58 2.10341 -0.02213 -0.07074 0.03508 -0.03545 2.06796 A59 1.85836 0.00613 0.01710 -0.00737 0.01000 1.86836 A60 1.85841 0.00727 0.01598 -0.01042 0.00610 1.86451 A61 1.86683 0.00758 0.01835 -0.00156 0.01706 1.88389 A62 1.89402 0.00529 0.01291 -0.01286 0.00054 1.89456 A63 1.87165 -0.00290 0.01067 -0.00659 0.00514 1.87679 A64 2.09958 0.00125 -0.00694 0.01293 0.00616 2.10573 A65 2.11168 -0.00213 0.00283 -0.00896 -0.00597 2.10571 A66 2.07136 0.00087 0.00412 -0.00378 0.00038 2.07174 A67 2.10686 -0.00037 -0.00217 0.00200 -0.00021 2.10664 A68 2.08829 0.00048 -0.00163 0.00377 0.00217 2.09046 A69 2.08789 -0.00011 0.00385 -0.00573 -0.00185 2.08605 A70 2.09584 -0.00003 -0.00051 0.00067 0.00016 2.09600 A71 2.09250 -0.00013 0.00022 -0.00082 -0.00059 2.09191 A72 2.09484 0.00016 0.00029 0.00015 0.00044 2.09528 A73 2.08853 0.00013 0.00132 -0.00133 0.00001 2.08854 A74 2.09649 -0.00001 -0.00093 0.00125 0.00031 2.09680 A75 2.09816 -0.00013 -0.00039 0.00008 -0.00031 2.09785 A76 2.09591 -0.00019 0.00025 -0.00068 -0.00044 2.09546 A77 2.09615 0.00023 0.00035 0.00017 0.00053 2.09668 A78 2.09113 -0.00004 -0.00061 0.00050 -0.00010 2.09103 A79 2.10784 -0.00042 -0.00301 0.00321 0.00014 2.10798 A80 2.08839 0.00019 0.00214 -0.00253 -0.00035 2.08805 A81 2.08692 0.00023 0.00088 -0.00070 0.00023 2.08714 A82 2.08118 0.00754 -0.01234 0.03576 0.02332 2.10450 A83 2.14636 -0.01002 0.00001 -0.02339 -0.02348 2.12287 A84 2.05471 0.00252 0.01252 -0.01149 0.00093 2.05564 A85 2.07546 -0.00138 0.00106 -0.00487 -0.00381 2.07165 A86 2.12018 0.00108 -0.00206 0.00541 0.00335 2.12353 A87 2.08294 0.00028 0.00122 -0.00116 0.00006 2.08299 A88 2.10002 -0.00013 -0.00083 0.00084 0.00000 2.10002 A89 2.08496 0.00029 -0.00130 0.00269 0.00139 2.08636 A90 2.09820 -0.00015 0.00213 -0.00353 -0.00139 2.09681 A91 2.09576 0.00008 -0.00011 0.00043 0.00033 2.09609 A92 2.09110 -0.00016 0.00022 -0.00086 -0.00064 2.09046 A93 2.09629 0.00008 -0.00011 0.00043 0.00032 2.09661 A94 2.09195 -0.00017 0.00068 -0.00131 -0.00063 2.09132 A95 2.09611 0.00008 -0.00027 0.00056 0.00028 2.09639 A96 2.09510 0.00009 -0.00041 0.00077 0.00036 2.09545 A97 2.09689 0.00000 0.00003 0.00003 0.00006 2.09695 A98 2.09615 0.00015 -0.00017 0.00072 0.00055 2.09670 A99 2.09015 -0.00015 0.00013 -0.00075 -0.00062 2.08953 A100 2.09832 -0.00006 -0.00098 0.00123 0.00025 2.09857 A101 2.09425 0.00046 -0.00100 0.00294 0.00194 2.09619 A102 2.09057 -0.00040 0.00198 -0.00419 -0.00221 2.08835 D1 3.09761 0.00026 -0.00361 0.00620 0.00261 3.10022 D2 -1.08744 0.00001 -0.00370 0.00370 0.00002 -1.08742 D3 1.00401 -0.00038 0.00018 -0.00390 -0.00370 1.00032 D4 -1.07820 0.00034 0.00588 0.00506 0.01094 -1.06726 D5 1.01993 0.00009 0.00578 0.00255 0.00835 1.02828 D6 3.11138 -0.00030 0.00967 -0.00505 0.00464 3.11602 D7 1.05670 0.00053 -0.00678 0.01510 0.00828 1.06498 D8 -3.12835 0.00028 -0.00687 0.01260 0.00569 -3.12266 D9 -1.03690 -0.00011 -0.00299 0.00500 0.00198 -1.03492 D10 -1.03645 0.00102 0.00316 0.00583 0.00900 -1.02746 D11 1.05433 0.00083 0.00439 0.00277 0.00717 1.06150 D12 -3.13744 0.00057 0.00609 -0.00150 0.00460 -3.13284 D13 3.13430 0.00019 -0.00356 0.00443 0.00087 3.13517 D14 -1.05810 0.00001 -0.00233 0.00137 -0.00096 -1.05906 D15 1.03331 -0.00026 -0.00063 -0.00290 -0.00353 1.02978 D16 1.05829 -0.00056 -0.00401 0.00093 -0.00309 1.05520 D17 -3.13411 -0.00074 -0.00278 -0.00213 -0.00492 -3.13903 D18 -1.04270 -0.00100 -0.00108 -0.00640 -0.00749 -1.05019 D19 -3.10306 -0.00041 -0.01047 0.00812 -0.00235 -3.10541 D20 -1.01464 -0.00083 -0.00744 0.00106 -0.00637 -1.02100 D21 1.07793 -0.00089 -0.00802 0.00100 -0.00701 1.07091 D22 -0.99679 0.00039 -0.00004 0.00564 0.00559 -0.99120 D23 1.09163 -0.00002 0.00300 -0.00142 0.00157 1.09321 D24 -3.09899 -0.00008 0.00241 -0.00148 0.00093 -3.09806 D25 1.03547 0.00087 0.00638 0.00170 0.00808 1.04354 D26 3.12389 0.00046 0.00942 -0.00536 0.00406 3.12795 D27 -1.06673 0.00040 0.00884 -0.00542 0.00341 -1.06332 D28 -1.07250 0.00079 0.01007 0.02202 0.03223 -1.04027 D29 2.16985 -0.00077 0.00076 -0.02597 -0.02521 2.14464 D30 3.13327 0.00080 0.00593 0.02922 0.03521 -3.11471 D31 0.09244 -0.00076 -0.00338 -0.01877 -0.02224 0.07020 D32 1.06257 0.00093 -0.00014 0.03040 0.03028 1.09285 D33 -1.97826 -0.00063 -0.00945 -0.01759 -0.02717 -2.00543 D34 -3.01609 -0.00298 -0.03791 -0.10363 -0.14171 3.12539 D35 0.02502 0.00138 -0.00132 0.06729 0.06636 0.09138 D36 0.02636 -0.00135 -0.02911 -0.05547 -0.08498 -0.05861 D37 3.06748 0.00301 0.00747 0.11544 0.12309 -3.09262 D38 1.18964 0.00360 -0.01558 0.22797 0.21191 1.40154 D39 -1.13028 0.00326 0.02245 0.20709 0.22948 -0.90081 D40 -3.13378 0.00615 0.01712 0.22383 0.24034 -2.89344 D41 -1.85749 -0.00076 -0.04998 0.06670 0.01700 -1.84049 D42 2.10577 -0.00109 -0.01195 0.04582 0.03457 2.14035 D43 0.10228 0.00179 -0.01729 0.06256 0.04544 0.14772 D44 -2.98307 0.00374 0.03618 -0.00243 0.03355 -2.94952 D45 0.25053 0.00426 0.02294 0.01072 0.03339 0.28392 D46 -0.61748 -0.00444 -0.01510 0.00781 -0.00709 -0.62457 D47 2.61611 -0.00392 -0.02834 0.02096 -0.00725 2.60886 D48 1.34714 0.00014 0.01055 0.00694 0.01761 1.36475 D49 -1.70245 0.00066 -0.00269 0.02010 0.01745 -1.68500 D50 -1.69420 0.00268 0.05473 0.05803 0.11161 -1.58259 D51 1.37507 0.00151 0.00786 -0.01852 -0.01050 1.36457 D52 2.27697 -0.00129 0.08581 0.03512 0.12068 2.39765 D53 -0.93695 -0.00247 0.03893 -0.04142 -0.00142 -0.93837 D54 0.30760 -0.00243 0.05645 0.03636 0.09224 0.39984 D55 -2.90631 -0.00361 0.00958 -0.04019 -0.02987 -2.93618 D56 -3.09319 0.00066 -0.00944 0.01724 0.00785 -3.08535 D57 0.05161 0.00046 -0.00794 0.01215 0.00425 0.05587 D58 -0.04041 0.00024 0.00308 0.00532 0.00837 -0.03204 D59 3.10440 0.00004 0.00458 0.00023 0.00478 3.10918 D60 3.08732 -0.00085 0.00893 -0.01756 -0.00865 3.07866 D61 -0.04711 -0.00080 0.01023 -0.01715 -0.00693 -0.05405 D62 0.03587 -0.00021 -0.00382 -0.00488 -0.00866 0.02721 D63 -3.09856 -0.00017 -0.00251 -0.00447 -0.00694 -3.10550 D64 0.01645 -0.00012 -0.00038 -0.00253 -0.00292 0.01353 D65 -3.12841 -0.00013 -0.00032 -0.00285 -0.00318 -3.13159 D66 -3.12834 0.00007 -0.00189 0.00254 0.00066 -3.12769 D67 0.00998 0.00007 -0.00183 0.00222 0.00039 0.01038 D68 0.01298 -0.00004 -0.00178 -0.00065 -0.00243 0.01055 D69 -3.13801 0.00004 -0.00042 0.00086 0.00044 -3.13757 D70 -3.12533 -0.00003 -0.00184 -0.00032 -0.00216 -3.12750 D71 0.00686 0.00004 -0.00048 0.00119 0.00071 0.00757 D72 -0.01744 0.00006 0.00103 0.00110 0.00214 -0.01529 D73 3.12471 0.00008 0.00149 0.00164 0.00314 3.12784 D74 3.13356 -0.00001 -0.00032 -0.00041 -0.00073 3.13283 D75 -0.00748 -0.00000 0.00013 0.00012 0.00026 -0.00722 D76 -0.00742 0.00007 0.00186 0.00165 0.00351 -0.00391 D77 3.12709 0.00003 0.00053 0.00131 0.00185 3.12894 D78 3.13363 0.00006 0.00141 0.00112 0.00252 3.13615 D79 -0.01505 0.00002 0.00008 0.00078 0.00087 -0.01418 D80 1.27669 -0.00246 -0.03423 -0.06961 -0.10453 1.17216 D81 -2.88009 -0.00255 -0.04448 -0.05315 -0.09807 -2.97815 D82 -0.88710 0.00027 -0.01504 -0.06878 -0.08467 -0.97178 D83 -1.79223 -0.00025 0.01468 0.00885 0.02416 -1.76807 D84 0.33418 -0.00033 0.00442 0.02531 0.03062 0.36480 D85 2.32716 0.00249 0.03387 0.00968 0.04402 2.37118 D86 2.91900 0.00144 0.03689 0.04686 0.08349 3.00249 D87 -0.17487 0.00049 0.03126 0.02481 0.05600 -0.11887 D88 -0.29797 -0.00068 -0.01495 -0.03346 -0.04832 -0.34630 D89 2.89134 -0.00163 -0.02057 -0.05550 -0.07582 2.81552 D90 1.31128 0.00018 -0.00845 -0.00522 -0.01367 1.29761 D91 -1.86698 0.00025 0.02049 0.00089 0.02153 -1.84545 D92 -0.81102 0.00109 0.00294 -0.01907 -0.01641 -0.82743 D93 2.29391 0.00116 0.03189 -0.01295 0.01880 2.31271 D94 -2.82509 -0.00207 -0.02753 -0.00419 -0.03166 -2.85675 D95 0.27984 -0.00200 0.00142 0.00192 0.00354 0.28339 D96 3.11072 -0.00010 0.02587 -0.00157 0.02456 3.13527 D97 -0.01268 -0.00034 0.01937 -0.00428 0.01526 0.00258 D98 0.00495 -0.00011 -0.00243 -0.00743 -0.00984 -0.00489 D99 -3.11844 -0.00034 -0.00893 -0.01013 -0.01914 -3.13758 D100 -3.11443 0.00022 -0.02667 0.00533 -0.02100 -3.13542 D101 0.01759 0.00019 -0.02021 0.00204 -0.01788 -0.00029 D102 -0.00891 0.00030 0.00204 0.01169 0.01365 0.00474 D103 3.12310 0.00027 0.00850 0.00840 0.01677 3.13987 D104 0.00336 -0.00012 0.00150 -0.00058 0.00097 0.00432 D105 -3.13342 -0.00007 -0.00134 0.00043 -0.00091 -3.13433 D106 3.12676 0.00012 0.00799 0.00222 0.01028 3.13704 D107 -0.01002 0.00018 0.00514 0.00324 0.00841 -0.00161 D108 -0.00779 0.00015 -0.00014 0.00445 0.00427 -0.00351 D109 3.13582 0.00018 -0.00201 0.00388 0.00184 3.13766 D110 3.12899 0.00010 0.00271 0.00343 0.00615 3.13514 D111 -0.01059 0.00012 0.00084 0.00286 0.00372 -0.00687 D112 0.00386 0.00004 -0.00026 -0.00022 -0.00050 0.00336 D113 -3.14013 0.00001 -0.00296 -0.00083 -0.00375 3.13930 D114 -3.13975 0.00002 0.00161 0.00036 0.00193 -3.13781 D115 -0.00056 -0.00001 -0.00109 -0.00025 -0.00132 -0.00187 D116 0.00458 -0.00028 -0.00072 -0.00797 -0.00861 -0.00404 D117 -3.12745 -0.00024 -0.00716 -0.00467 -0.01172 -3.13917 D118 -3.13462 -0.00025 0.00197 -0.00736 -0.00537 -3.14000 D119 0.01654 -0.00021 -0.00447 -0.00406 -0.00848 0.00806 D120 2.18455 -0.00038 -0.00683 -0.02030 -0.02722 2.15733 D121 -1.06070 -0.00063 -0.00418 -0.02740 -0.03167 -1.09237 D122 -1.00226 0.00016 -0.00173 0.00018 -0.00146 -1.00373 D123 2.03567 -0.00009 0.00092 -0.00692 -0.00591 2.02976 D124 3.07454 -0.00036 0.00218 -0.00978 -0.00760 3.06694 D125 -0.06584 -0.00040 0.00222 -0.01034 -0.00812 -0.07396 D126 0.03436 -0.00016 -0.00023 -0.00324 -0.00347 0.03089 D127 -3.10602 -0.00019 -0.00019 -0.00379 -0.00398 -3.11001 D128 -3.05765 0.00063 -0.00335 0.01347 0.01012 -3.04753 D129 0.07317 0.00051 -0.00368 0.01134 0.00766 0.08083 D130 -0.02015 0.00027 -0.00070 0.00613 0.00543 -0.01473 D131 3.11067 0.00016 -0.00103 0.00399 0.00296 3.11363 D132 -0.02337 -0.00002 0.00095 -0.00101 -0.00005 -0.02342 D133 3.12713 -0.00004 0.00067 -0.00107 -0.00040 3.12673 D134 3.11701 0.00001 0.00091 -0.00044 0.00047 3.11747 D135 -0.01568 -0.00000 0.00062 -0.00050 0.00012 -0.01556 D136 -0.00211 0.00010 -0.00071 0.00236 0.00165 -0.00046 D137 -3.13509 0.00001 -0.00026 0.00045 0.00019 -3.13490 D138 3.13055 0.00012 -0.00043 0.00242 0.00199 3.13254 D139 -0.00243 0.00003 0.00003 0.00050 0.00053 -0.00190 D140 0.01628 0.00001 -0.00020 0.00052 0.00031 0.01660 D141 -3.12504 -0.00003 0.00019 -0.00070 -0.00051 -3.12556 D142 -3.13392 0.00010 -0.00066 0.00243 0.00177 -3.13215 D143 0.00794 0.00006 -0.00027 0.00121 0.00094 0.00888 D144 -0.00505 -0.00021 0.00091 -0.00479 -0.00388 -0.00893 D145 -3.13590 -0.00010 0.00126 -0.00271 -0.00145 -3.13735 D146 3.13627 -0.00016 0.00052 -0.00358 -0.00306 3.13322 D147 0.00543 -0.00005 0.00087 -0.00149 -0.00063 0.00480 Item Value Threshold Converged? Maximum Force 0.022125 0.000450 NO RMS Force 0.002664 0.000300 NO Maximum Displacement 1.489289 0.001800 NO RMS Displacement 0.377522 0.001200 NO Predicted change in Energy=-2.942894D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 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 2.049742 -1.848921 2.031091 2 6 0 1.529768 -3.250649 1.672270 3 1 0 1.867816 -3.549924 0.681470 4 1 0 1.896545 -3.977774 2.400619 5 1 0 0.438339 -3.269618 1.684052 6 6 0 1.509033 -1.431695 3.405373 7 1 0 0.415732 -1.427424 3.411270 8 1 0 1.851331 -2.132362 4.168347 9 1 0 1.858851 -0.432287 3.678971 10 6 0 3.590663 -1.837375 2.048666 11 1 0 3.965960 -0.853021 2.338884 12 1 0 3.959684 -2.569434 2.770816 13 1 0 3.992161 -2.088910 1.067358 14 7 0 1.537939 -0.841023 1.063393 15 6 0 1.726969 -0.807816 -0.269187 16 6 0 1.038254 0.376042 -1.026895 17 6 0 1.831694 1.693921 -0.928315 18 6 0 1.247109 2.893535 -1.349095 19 6 0 1.961928 4.087101 -1.333934 20 6 0 3.289184 4.105183 -0.910646 21 6 0 3.891791 2.915033 -0.516693 22 6 0 3.170588 1.721839 -0.527887 23 1 0 3.669682 0.810674 -0.227441 24 1 0 4.927678 2.909922 -0.196811 25 1 0 3.847141 5.034373 -0.894364 26 1 0 1.481243 5.003712 -1.656730 27 1 0 0.220812 2.899411 -1.693996 28 7 0 -0.415062 0.554234 -0.751634 29 6 0 -1.355529 -0.169747 -1.648388 30 6 0 -1.387716 -1.690254 -1.591137 31 6 0 -1.991524 -2.351173 -0.515149 32 6 0 -2.028162 -3.741034 -0.465403 33 6 0 -1.455489 -4.492792 -1.491060 34 6 0 -0.851832 -3.845512 -2.564977 35 6 0 -0.817444 -2.452630 -2.611045 36 1 0 -0.346878 -1.956047 -3.452970 37 1 0 -0.402423 -4.422490 -3.365412 38 1 0 -1.480403 -5.575905 -1.451245 39 1 0 -2.505335 -4.238763 0.371177 40 1 0 -2.443333 -1.775842 0.285090 41 1 0 -2.351071 0.193695 -1.424547 42 1 0 -1.116244 0.134335 -2.669018 43 6 0 -0.813558 1.158983 0.409441 44 6 0 -2.263526 1.512709 0.632344 45 6 0 -2.910838 1.008658 1.763199 46 6 0 -4.220077 1.384370 2.049371 47 6 0 -4.883947 2.288763 1.223055 48 6 0 -4.233418 2.816608 0.109563 49 6 0 -2.930831 2.427213 -0.188798 50 1 0 -2.431115 2.845725 -1.054439 51 1 0 -4.739837 3.531725 -0.528107 52 1 0 -5.901308 2.586284 1.449118 53 1 0 -4.718428 0.977235 2.921375 54 1 0 -2.386180 0.322570 2.417824 55 8 0 -0.005820 1.452822 1.297593 56 1 0 1.089609 0.079893 -2.074109 57 8 0 2.294991 -1.679776 -0.924330 58 1 0 1.009468 -0.058738 1.439802 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1565995 0.1532310 0.1078931 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2954.7066132831 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 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= 58. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.03D-06 NBF= 978 NBsUse= 973 1.00D-06 EigRej= 8.94D-07 NBFU= 973 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269281/Gau-39966.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.996550 -0.030127 0.073771 -0.023180 Ang= -9.52 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= 47425728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1121. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 3704 3574. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2011. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2550 317. Error on total polarization charges = 0.02339 SCF Done: E(RB3LYP) = -1267.99534697 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0045 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002847779 0.000900075 0.000449954 2 6 0.000010383 -0.000444389 -0.000629977 3 1 -0.000037225 0.000225784 -0.000104899 4 1 -0.000143218 -0.000316888 -0.000043568 5 1 -0.000212252 0.000031448 0.000126572 6 6 0.000609196 -0.000419483 -0.000525886 7 1 0.000083056 0.000502637 -0.000021032 8 1 0.000081011 -0.000076336 -0.000000610 9 1 0.000053219 0.000291469 0.000478070 10 6 -0.000627213 -0.002035792 0.000154119 11 1 0.000168820 -0.000155978 0.000294043 12 1 0.000069514 -0.000267415 0.000016484 13 1 0.000127038 -0.000002921 0.000107086 14 7 0.002608716 0.002788221 -0.002147651 15 6 -0.006791586 -0.009757417 0.014771937 16 6 -0.001739410 0.000920899 -0.008833165 17 6 0.001654758 -0.002100701 -0.000460542 18 6 0.000604288 0.000736389 0.000313480 19 6 0.000053068 0.000852082 0.000464901 20 6 -0.000032375 -0.000032911 0.000761058 21 6 -0.000023390 -0.000739808 0.000437182 22 6 0.000013695 -0.001561141 0.001730186 23 1 -0.000922550 0.000864311 0.000679729 24 1 -0.000096521 -0.000261329 0.000403425 25 1 -0.000013925 0.000013103 0.000442329 26 1 -0.000068951 0.000258436 0.000290148 27 1 -0.000294055 -0.000084686 0.000027715 28 7 -0.006121915 0.006836960 0.005577995 29 6 0.004700494 -0.004023904 -0.002372851 30 6 -0.004249043 0.007269216 -0.005488661 31 6 0.001432084 -0.000472425 0.000347286 32 6 0.000745614 -0.000308968 -0.000302790 33 6 -0.000193390 -0.000348560 -0.000702290 34 6 -0.000287456 -0.000423582 -0.000316874 35 6 0.000113501 -0.001019238 0.000654623 36 1 -0.000272408 0.000231531 0.000145883 37 1 -0.000372449 -0.000352958 -0.000185750 38 1 0.000050825 -0.000339471 -0.000349758 39 1 0.000310302 -0.000007342 -0.000281894 40 1 -0.000014757 0.000163498 0.000004823 41 1 -0.000362383 -0.002660211 -0.001521004 42 1 -0.000161444 -0.000984661 -0.000205955 43 6 -0.000152128 -0.001584153 0.003023800 44 6 0.002862580 -0.000938840 -0.000143510 45 6 0.000003212 0.000112625 -0.000078425 46 6 0.000906288 0.000295483 -0.000454316 47 6 0.000694580 0.000532485 -0.000430631 48 6 -0.000867772 0.000484426 0.000416963 49 6 0.000448597 0.001184551 0.001088920 50 1 0.000102921 0.000027776 0.000483613 51 1 -0.000125568 0.000392691 -0.000009431 52 1 0.000171557 0.000352886 -0.000076185 53 1 0.000404531 0.000084246 -0.000079123 54 1 0.000010468 -0.000426886 0.000101980 55 8 -0.000394768 -0.001379977 -0.000662128 56 1 -0.000585584 0.000814729 0.002545618 57 8 0.003119079 0.004790259 -0.006889698 58 1 0.000102564 0.001570158 -0.003021318 ------------------------------------------------------------------- Cartesian Forces: Max 0.014771937 RMS 0.002277414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011554032 RMS 0.001832377 Search for a local minimum. Step number 3 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.83D-03 DEPred=-2.94D-03 R= 6.21D-01 TightC=F SS= 1.41D+00 RLast= 5.63D-01 DXNew= 5.0454D-01 1.6892D+00 Trust test= 6.21D-01 RLast= 5.63D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00289 0.00346 0.00361 0.00403 0.00579 Eigenvalues --- 0.00637 0.00835 0.00863 0.00880 0.00974 Eigenvalues --- 0.01312 0.01511 0.01572 0.01610 0.01615 Eigenvalues --- 0.01811 0.02185 0.02224 0.02241 0.02256 Eigenvalues --- 0.02257 0.02267 0.02270 0.02277 0.02279 Eigenvalues --- 0.02285 0.02286 0.02288 0.02294 0.02295 Eigenvalues --- 0.02297 0.02298 0.02299 0.02301 0.02302 Eigenvalues --- 0.02303 0.02305 0.02307 0.02308 0.02309 Eigenvalues --- 0.02314 0.02382 0.02916 0.04260 0.04507 Eigenvalues --- 0.04656 0.05269 0.05537 0.05544 0.05563 Eigenvalues --- 0.05668 0.05673 0.05683 0.05935 0.06423 Eigenvalues --- 0.06578 0.06699 0.10892 0.13771 0.14940 Eigenvalues --- 0.15355 0.15856 0.15995 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.20030 0.20559 0.21984 0.21998 Eigenvalues --- 0.21999 0.22000 0.22000 0.22000 0.22027 Eigenvalues --- 0.22908 0.23433 0.23459 0.23554 0.24018 Eigenvalues --- 0.24762 0.24853 0.24866 0.24900 0.24929 Eigenvalues --- 0.25000 0.25430 0.27977 0.29258 0.29364 Eigenvalues --- 0.29628 0.30364 0.31422 0.32540 0.33810 Eigenvalues --- 0.34231 0.34324 0.34862 0.35030 0.35073 Eigenvalues --- 0.35087 0.35153 0.35185 0.35198 0.35206 Eigenvalues --- 0.35228 0.35555 0.35822 0.35898 0.35907 Eigenvalues --- 0.35937 0.35959 0.35963 0.35975 0.35984 Eigenvalues --- 0.35998 0.36005 0.36009 0.36014 0.36017 Eigenvalues --- 0.36072 0.36232 0.36775 0.37573 0.39720 Eigenvalues --- 0.43311 0.43508 0.43510 0.43572 0.43641 Eigenvalues --- 0.43757 0.44654 0.47434 0.47588 0.47777 Eigenvalues --- 0.47822 0.47970 0.48100 0.48294 0.48399 Eigenvalues --- 0.48416 0.48496 0.48577 0.48607 0.55074 Eigenvalues --- 0.58544 0.91815 0.95472 RFO step: Lambda=-4.72799086D-03 EMin= 2.88764515D-03 Quartic linear search produced a step of -0.37105. Iteration 1 RMS(Cart)= 0.13285005 RMS(Int)= 0.00221932 Iteration 2 RMS(Cart)= 0.00755143 RMS(Int)= 0.00022967 Iteration 3 RMS(Cart)= 0.00001373 RMS(Int)= 0.00022962 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90549 -0.00074 -0.00046 -0.00239 -0.00285 2.90264 R2 2.90003 -0.00084 -0.00100 -0.00146 -0.00247 2.89757 R3 2.91219 -0.00237 -0.00028 -0.00618 -0.00646 2.90573 R4 2.81197 -0.00285 -0.00223 -0.00773 -0.00996 2.80201 R5 2.05757 -0.00003 -0.00110 0.00150 0.00040 2.05797 R6 2.06467 -0.00019 -0.00057 -0.00097 -0.00155 2.06313 R7 2.06293 0.00011 -0.00138 0.00176 0.00039 2.06332 R8 2.06608 -0.00045 -0.00081 -0.00073 -0.00154 2.06454 R9 2.06165 -0.00010 -0.00059 -0.00024 -0.00083 2.06082 R10 2.06668 -0.00051 -0.00081 -0.00088 -0.00169 2.06499 R11 2.06493 -0.00030 -0.00055 -0.00071 -0.00126 2.06367 R12 2.06455 -0.00024 -0.00075 -0.00064 -0.00139 2.06316 R13 2.05923 0.00014 -0.00071 0.00071 -0.00000 2.05922 R14 2.54420 -0.00487 -0.00013 -0.00762 -0.00774 2.53645 R15 1.92059 0.00030 0.00020 0.00048 0.00068 1.92127 R16 2.95787 -0.00160 0.00417 -0.01699 -0.01282 2.94505 R17 2.32381 0.00150 -0.00257 0.00150 -0.00107 2.32273 R18 2.91292 -0.00501 -0.00343 -0.00902 -0.01245 2.90047 R19 2.81541 -0.00245 0.00358 -0.01985 -0.01627 2.79914 R20 2.05885 0.00031 0.00131 0.00037 0.00168 2.06053 R21 2.64418 -0.00192 -0.00098 -0.00309 -0.00406 2.64012 R22 2.64140 -0.00312 -0.00099 -0.00433 -0.00531 2.63609 R23 2.62923 -0.00132 -0.00108 -0.00217 -0.00325 2.62599 R24 2.04604 0.00009 -0.00031 0.00012 -0.00019 2.04585 R25 2.63284 -0.00068 -0.00116 -0.00129 -0.00246 2.63037 R26 2.04879 -0.00037 -0.00046 -0.00080 -0.00125 2.04754 R27 2.62855 -0.00068 -0.00103 -0.00110 -0.00215 2.62640 R28 2.04839 -0.00044 -0.00046 -0.00092 -0.00139 2.04701 R29 2.63478 -0.00148 -0.00123 -0.00242 -0.00365 2.63112 R30 2.04877 -0.00043 -0.00045 -0.00091 -0.00137 2.04741 R31 2.04369 0.00118 -0.00018 0.00117 0.00099 2.04468 R32 2.81106 -0.00662 -0.00036 -0.01884 -0.01920 2.79186 R33 2.58597 -0.00465 -0.00137 -0.00752 -0.00889 2.57708 R34 2.87602 -0.00339 0.00159 -0.01244 -0.01085 2.86517 R35 2.04693 0.00231 0.00101 0.00363 0.00464 2.05157 R36 2.06267 0.00010 0.00027 0.00069 0.00097 2.06364 R37 2.64504 -0.00188 -0.00125 -0.00280 -0.00401 2.64103 R38 2.63658 -0.00092 -0.00125 -0.00115 -0.00237 2.63421 R39 2.62905 -0.00134 -0.00123 -0.00177 -0.00300 2.62605 R40 2.04887 -0.00005 -0.00064 0.00038 -0.00025 2.04861 R41 2.63552 -0.00108 -0.00159 -0.00103 -0.00266 2.63286 R42 2.04867 -0.00041 -0.00043 -0.00080 -0.00123 2.04744 R43 2.62983 -0.00089 -0.00145 -0.00066 -0.00214 2.62768 R44 2.04871 -0.00047 -0.00048 -0.00101 -0.00150 2.04722 R45 2.63441 -0.00140 -0.00150 -0.00176 -0.00326 2.63114 R46 2.04891 -0.00052 -0.00059 -0.00106 -0.00165 2.04726 R47 2.05004 -0.00033 -0.00082 -0.00026 -0.00108 2.04896 R48 2.85168 -0.00371 -0.00177 -0.00618 -0.00795 2.84373 R49 2.33562 -0.00026 -0.00145 -0.00076 -0.00220 2.33342 R50 2.64015 -0.00111 -0.00078 -0.00205 -0.00283 2.63732 R51 2.64284 -0.00201 -0.00072 -0.00302 -0.00374 2.63910 R52 2.63016 -0.00159 -0.00099 -0.00235 -0.00333 2.62682 R53 2.04799 -0.00036 -0.00043 -0.00069 -0.00112 2.04687 R54 2.63306 -0.00082 -0.00113 -0.00137 -0.00250 2.63056 R55 2.04798 -0.00040 -0.00048 -0.00078 -0.00126 2.04673 R56 2.63322 -0.00127 -0.00100 -0.00194 -0.00294 2.63028 R57 2.04811 -0.00040 -0.00050 -0.00078 -0.00128 2.04683 R58 2.63031 -0.00093 -0.00109 -0.00161 -0.00270 2.62761 R59 2.04796 -0.00039 -0.00046 -0.00078 -0.00124 2.04672 R60 2.04772 -0.00011 -0.00033 -0.00039 -0.00072 2.04700 A1 1.91527 -0.00032 -0.00106 0.00126 0.00021 1.91547 A2 1.92586 0.00050 -0.00121 0.00459 0.00338 1.92924 A3 1.92775 0.00021 0.00413 -0.00573 -0.00160 1.92616 A4 1.91777 0.00002 -0.00131 -0.00001 -0.00132 1.91645 A5 1.85150 0.00027 0.00025 0.00044 0.00069 1.85219 A6 1.92437 -0.00069 -0.00077 -0.00073 -0.00150 1.92288 A7 1.93687 -0.00006 -0.00179 0.00167 -0.00011 1.93676 A8 1.91519 -0.00011 0.00138 -0.00286 -0.00148 1.91371 A9 1.92991 0.00013 -0.00086 0.00151 0.00065 1.93056 A10 1.89597 0.00007 0.00097 -0.00080 0.00016 1.89613 A11 1.89173 0.00012 -0.00048 0.00306 0.00258 1.89431 A12 1.89322 -0.00016 0.00084 -0.00265 -0.00181 1.89141 A13 1.93716 0.00004 -0.00102 0.00133 0.00031 1.93747 A14 1.91890 -0.00011 0.00087 -0.00226 -0.00140 1.91750 A15 1.93883 0.00001 -0.00116 0.00139 0.00022 1.93905 A16 1.88860 -0.00005 0.00062 -0.00124 -0.00062 1.88798 A17 1.89119 0.00014 -0.00013 0.00230 0.00217 1.89336 A18 1.88766 -0.00003 0.00091 -0.00160 -0.00069 1.88697 A19 1.93179 -0.00011 -0.00082 0.00049 -0.00033 1.93146 A20 1.91799 -0.00013 0.00156 -0.00304 -0.00148 1.91651 A21 1.93523 -0.00007 -0.00240 0.00218 -0.00022 1.93501 A22 1.88815 0.00018 0.00081 -0.00047 0.00035 1.88850 A23 1.89713 0.00006 0.00031 0.00083 0.00115 1.89827 A24 1.89244 0.00008 0.00061 -0.00001 0.00059 1.89303 A25 2.22950 -0.00418 0.00042 -0.01640 -0.01591 2.21359 A26 2.04806 0.00177 -0.00265 0.00889 0.00630 2.05436 A27 2.00490 0.00237 0.00104 0.00732 0.00842 2.01332 A28 2.02196 0.00614 0.00003 0.00747 0.00554 2.02750 A29 2.18302 -0.00198 -0.00197 0.00549 0.00152 2.18454 A30 2.07334 -0.00356 0.00216 -0.00423 -0.00402 2.06932 A31 1.97056 -0.00123 -0.00819 0.02772 0.01935 1.98991 A32 2.01556 0.00433 0.01655 -0.01450 0.00153 2.01708 A33 1.81210 -0.00273 0.00125 -0.02729 -0.02593 1.78616 A34 1.96930 -0.00015 -0.00108 0.01520 0.01380 1.98310 A35 1.84378 0.00108 -0.00650 0.00187 -0.00434 1.83944 A36 1.82976 -0.00195 -0.00416 -0.00947 -0.01360 1.81616 A37 2.09290 0.00187 0.00153 -0.00042 0.00102 2.09392 A38 2.12757 -0.00410 -0.00206 -0.00609 -0.00823 2.11934 A39 2.05920 0.00221 0.00052 0.00481 0.00530 2.06450 A40 2.11478 -0.00120 -0.00049 -0.00263 -0.00309 2.11169 A41 2.09032 0.00057 -0.00026 0.00175 0.00147 2.09179 A42 2.07809 0.00063 0.00075 0.00088 0.00162 2.07970 A43 2.09888 -0.00018 -0.00007 -0.00024 -0.00031 2.09857 A44 2.08776 -0.00004 0.00039 -0.00086 -0.00047 2.08730 A45 2.09654 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2.10450 -0.00807 -0.00865 -0.00587 -0.01461 2.08989 A83 2.12287 0.00545 0.00871 -0.00465 0.00399 2.12686 A84 2.05564 0.00260 -0.00035 0.01020 0.00977 2.06541 A85 2.07165 -0.00018 0.00141 -0.00224 -0.00082 2.07083 A86 2.12353 -0.00088 -0.00124 -0.00032 -0.00156 2.12197 A87 2.08299 0.00109 -0.00002 0.00265 0.00263 2.08562 A88 2.10002 -0.00066 -0.00000 -0.00170 -0.00171 2.09831 A89 2.08636 0.00056 -0.00052 0.00187 0.00135 2.08771 A90 2.09681 0.00010 0.00052 -0.00016 0.00036 2.09716 A91 2.09609 0.00003 -0.00012 0.00031 0.00019 2.09627 A92 2.09046 -0.00012 0.00024 -0.00072 -0.00048 2.08997 A93 2.09661 0.00009 -0.00012 0.00042 0.00030 2.09691 A94 2.09132 0.00016 0.00023 0.00030 0.00053 2.09185 A95 2.09639 -0.00011 -0.00010 -0.00023 -0.00033 2.09606 A96 2.09545 -0.00005 -0.00013 -0.00005 -0.00019 2.09527 A97 2.09695 -0.00005 -0.00002 0.00000 -0.00002 2.09693 A98 2.09670 0.00011 -0.00021 0.00058 0.00037 2.09708 A99 2.08953 -0.00006 0.00023 -0.00058 -0.00035 2.08918 A100 2.09857 -0.00056 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0.08128 -3.07651 D35 0.09138 -0.00424 -0.02462 -0.06750 -0.09243 -0.00105 D36 -0.05861 0.00091 0.03153 0.02332 0.05516 -0.00345 D37 -3.09262 -0.00561 -0.04567 -0.07262 -0.11855 3.07201 D38 1.40154 -0.00234 -0.07863 0.08659 0.00830 1.40984 D39 -0.90081 -0.00518 -0.08515 0.05012 -0.03483 -0.93563 D40 -2.89344 -0.00319 -0.08918 0.08585 -0.00315 -2.89658 D41 -1.84049 0.00379 -0.00631 0.17674 0.17029 -1.67020 D42 2.14035 0.00095 -0.01283 0.14027 0.12716 2.26751 D43 0.14772 0.00294 -0.01686 0.17600 0.15884 0.30656 D44 -2.94952 -0.00345 -0.01245 -0.05487 -0.06751 -3.01703 D45 0.28392 -0.00333 -0.01239 -0.03313 -0.04578 0.23814 D46 -0.62457 0.00153 0.00263 -0.03418 -0.03133 -0.65590 D47 2.60886 0.00164 0.00269 -0.01244 -0.00960 2.59927 D48 1.36475 -0.00023 -0.00653 -0.03688 -0.04335 1.32140 D49 -1.68500 -0.00012 -0.00647 -0.01514 -0.02162 -1.70662 D50 -1.58259 0.00059 -0.04141 -0.06752 -0.10863 -1.69123 D51 1.36457 0.00177 0.00390 -0.02637 -0.02295 1.34162 D52 2.39765 -0.00174 -0.04478 -0.10986 -0.15423 2.24342 D53 -0.93837 -0.00056 0.00053 -0.06872 -0.06855 -1.00692 D54 0.39984 -0.00181 -0.03422 -0.11389 -0.14766 0.25218 D55 -2.93618 -0.00063 0.01108 -0.07274 -0.06198 -2.99816 D56 -3.08535 0.00059 -0.00291 0.02460 0.02176 -3.06359 D57 0.05587 0.00049 -0.00158 0.02017 0.01866 0.07453 D58 -0.03204 0.00014 -0.00311 0.00314 0.00001 -0.03203 D59 3.10918 0.00005 -0.00177 -0.00129 -0.00310 3.10608 D60 3.07866 -0.00022 0.00321 -0.02304 -0.01980 3.05887 D61 -0.05405 -0.00050 0.00257 -0.02789 -0.02530 -0.07935 D62 0.02721 -0.00010 0.00321 -0.00145 0.00178 0.02899 D63 -3.10550 -0.00038 0.00258 -0.00630 -0.00372 -3.10922 D64 0.01353 -0.00008 0.00108 -0.00213 -0.00103 0.01250 D65 -3.13159 -0.00008 0.00118 -0.00240 -0.00122 -3.13281 D66 -3.12769 0.00001 -0.00024 0.00227 0.00205 -3.12563 D67 0.01038 0.00001 -0.00015 0.00200 0.00187 0.01225 D68 0.01055 -0.00009 0.00090 -0.00077 0.00013 0.01068 D69 -3.13757 0.00000 -0.00016 0.00076 0.00060 -3.13698 D70 -3.12750 -0.00009 0.00080 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0.03425 -0.31205 D89 2.81552 0.00195 0.02813 0.03468 0.06337 2.87889 D90 1.29761 -0.00010 0.00507 -0.00298 0.00203 1.29963 D91 -1.84545 -0.00104 -0.00799 -0.03785 -0.04584 -1.89129 D92 -0.82743 0.00144 0.00609 0.00402 0.01023 -0.81720 D93 2.31271 0.00050 -0.00697 -0.03086 -0.03764 2.27507 D94 -2.85675 -0.00063 0.01175 -0.01557 -0.00399 -2.86073 D95 0.28339 -0.00157 -0.00131 -0.05045 -0.05185 0.23153 D96 3.13527 -0.00078 -0.00911 -0.02832 -0.03751 3.09776 D97 0.00258 -0.00072 -0.00566 -0.02929 -0.03501 -0.03243 D98 -0.00489 0.00014 0.00365 0.00589 0.00957 0.00468 D99 -3.13758 0.00021 0.00710 0.00493 0.01207 -3.12551 D100 -3.13542 0.00084 0.00779 0.03224 0.04000 -3.09542 D101 -0.00029 0.00070 0.00664 0.02758 0.03420 0.03391 D102 0.00474 -0.00008 -0.00507 -0.00197 -0.00706 -0.00232 D103 3.13987 -0.00023 -0.00622 -0.00663 -0.01286 3.12701 D104 0.00432 -0.00011 -0.00036 -0.00575 -0.00612 -0.00179 D105 -3.13433 -0.00004 0.00034 -0.00227 -0.00193 -3.13626 D106 3.13704 -0.00017 -0.00382 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-0.00717 -0.00435 3.06259 D125 -0.07396 0.00002 0.00301 -0.00639 -0.00338 -0.07733 D126 0.03089 -0.00031 0.00129 -0.00813 -0.00684 0.02405 D127 -3.11001 -0.00024 0.00148 -0.00734 -0.00587 -3.11587 D128 -3.04753 0.00004 -0.00376 0.01023 0.00647 -3.04106 D129 0.08083 0.00008 -0.00284 0.00942 0.00657 0.08740 D130 -0.01473 0.00036 -0.00201 0.01110 0.00909 -0.00564 D131 3.11363 0.00040 -0.00110 0.01029 0.00920 3.12283 D132 -0.02342 0.00006 0.00002 0.00038 0.00039 -0.02303 D133 3.12673 0.00006 0.00015 0.00023 0.00038 3.12711 D134 3.11747 -0.00000 -0.00017 -0.00041 -0.00058 3.11689 D135 -0.01556 -0.00001 -0.00005 -0.00056 -0.00060 -0.01616 D136 -0.00046 0.00016 -0.00061 0.00452 0.00391 0.00345 D137 -3.13490 0.00003 -0.00007 0.00081 0.00074 -3.13415 D138 3.13254 0.00017 -0.00074 0.00467 0.00393 3.13647 D139 -0.00190 0.00004 -0.00020 0.00096 0.00076 -0.00114 D140 0.01660 -0.00010 -0.00012 -0.00152 -0.00163 0.01496 D141 -3.12556 -0.00013 0.00019 -0.00295 -0.00276 -3.12831 D142 -3.13215 0.00003 -0.00066 0.00219 0.00153 -3.13062 D143 0.00888 -0.00000 -0.00035 0.00076 0.00041 0.00929 D144 -0.00893 -0.00016 0.00144 -0.00635 -0.00490 -0.01383 D145 -3.13735 -0.00020 0.00054 -0.00555 -0.00501 3.14082 D146 3.13322 -0.00013 0.00114 -0.00492 -0.00378 3.12943 D147 0.00480 -0.00017 0.00023 -0.00413 -0.00389 0.00091 Item Value Threshold Converged? Maximum Force 0.011554 0.000450 NO RMS Force 0.001832 0.000300 NO Maximum Displacement 0.428430 0.001800 NO RMS Displacement 0.130902 0.001200 NO Predicted change in Energy=-3.964659D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 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 2.463530 -1.508395 2.034452 2 6 0 2.188417 -2.989942 1.736685 3 1 0 2.498811 -3.248346 0.725312 4 1 0 2.740536 -3.614707 2.441506 5 1 0 1.124381 -3.211759 1.840560 6 6 0 1.973460 -1.163934 3.445929 7 1 0 0.904955 -1.366584 3.549890 8 1 0 2.507183 -1.767280 4.181041 9 1 0 2.150464 -0.110827 3.677716 10 6 0 3.966156 -1.204355 1.916023 11 1 0 4.168098 -0.158916 2.158602 12 1 0 4.526396 -1.830583 2.613124 13 1 0 4.324530 -1.405539 0.906803 14 7 0 1.692459 -0.644264 1.108546 15 6 0 1.790922 -0.609666 -0.229624 16 6 0 0.922050 0.461483 -0.955214 17 6 0 1.531979 1.869934 -0.947934 18 6 0 0.792932 2.953088 -1.430064 19 6 0 1.355885 4.220435 -1.519151 20 6 0 2.679104 4.427910 -1.140307 21 6 0 3.431912 3.351904 -0.685207 22 6 0 2.864134 2.083899 -0.593688 23 1 0 3.475994 1.262529 -0.244830 24 1 0 4.466678 3.494354 -0.397434 25 1 0 3.118727 5.415811 -1.204874 26 1 0 0.759477 5.046079 -1.888750 27 1 0 -0.233192 2.808497 -1.743469 28 7 0 -0.523155 0.438820 -0.631269 29 6 0 -1.383445 -0.291781 -1.584578 30 6 0 -1.212167 -1.798259 -1.585070 31 6 0 -1.728616 -2.572628 -0.542551 32 6 0 -1.617852 -3.957631 -0.567418 33 6 0 -0.989471 -4.588818 -1.638809 34 6 0 -0.478096 -3.827195 -2.683769 35 6 0 -0.588427 -2.439551 -2.654104 36 1 0 -0.194875 -1.853196 -3.476864 37 1 0 0.008363 -4.310623 -3.522416 38 1 0 -0.903756 -5.668568 -1.659264 39 1 0 -2.027182 -4.545900 0.245152 40 1 0 -2.230020 -2.090938 0.289192 41 1 0 -2.415187 -0.048866 -1.349788 42 1 0 -1.179566 0.097274 -2.584376 43 6 0 -0.982116 0.952349 0.545762 44 6 0 -2.460136 1.149834 0.748230 45 6 0 -3.062814 0.584854 1.873088 46 6 0 -4.405262 0.824694 2.142459 47 6 0 -5.148318 1.652534 1.305616 48 6 0 -4.545229 2.236804 0.195550 49 6 0 -3.208307 1.980957 -0.088329 50 1 0 -2.746352 2.438895 -0.954506 51 1 0 -5.115547 2.891511 -0.451872 52 1 0 -6.192560 1.844798 1.519568 53 1 0 -4.868572 0.371420 3.010186 54 1 0 -2.478014 -0.040697 2.536355 55 8 0 -0.214260 1.312643 1.443148 56 1 0 0.965868 0.132487 -1.993859 57 8 0 2.551613 -1.302880 -0.901623 58 1 0 1.059067 0.038543 1.516288 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1578684 0.1478256 0.1082424 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2949.6306775795 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 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= 58. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.00D-06 NBF= 978 NBsUse= 973 1.00D-06 EigRej= 8.73D-07 NBFU= 973 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269281/Gau-39966.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.997592 -0.000522 -0.015179 -0.067670 Ang= -7.95 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= 47425728. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3454. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3319 3174. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3454. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3247 2538. Error on total polarization charges = 0.02335 SCF Done: E(RB3LYP) = -1267.99850676 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001192896 0.000530069 0.000539384 2 6 0.000104109 -0.000260104 -0.000190656 3 1 0.000042793 0.000197276 0.000004960 4 1 -0.000146035 0.000173164 0.000362559 5 1 -0.000152548 -0.000081693 0.000036969 6 6 0.000045405 0.000091830 0.000030204 7 1 -0.000103022 -0.000025801 0.000057025 8 1 -0.000211458 0.000156701 0.000004572 9 1 -0.000032730 0.000039726 -0.000044496 10 6 0.000060518 -0.000224834 0.000387675 11 1 0.000015850 -0.000077880 -0.000145286 12 1 -0.000243069 0.000287949 -0.000026912 13 1 -0.000259957 0.000107340 -0.000142531 14 7 0.001575946 0.001369825 0.002879864 15 6 -0.003295173 -0.000292274 -0.007877904 16 6 0.001548829 -0.000284712 0.002331861 17 6 0.000409088 0.001013277 0.001126350 18 6 -0.000552629 -0.000486249 0.001329769 19 6 -0.000074690 -0.000032727 -0.000459465 20 6 0.000183915 -0.000023679 -0.000118823 21 6 -0.000079262 0.000124242 -0.000315003 22 6 -0.001045133 0.000287127 0.000606550 23 1 -0.000464693 0.000121334 0.000321940 24 1 -0.000046140 0.000077641 -0.000055600 25 1 0.000122568 -0.000009813 -0.000048628 26 1 0.000013866 -0.000061810 -0.000003412 27 1 -0.000337577 -0.000233714 0.000013557 28 7 -0.004728647 0.000999260 -0.000454351 29 6 0.001415329 -0.002120875 -0.000854299 30 6 -0.000377103 -0.000022725 -0.000490525 31 6 0.000109161 0.000118386 -0.000265942 32 6 -0.000266557 0.000228056 -0.000099341 33 6 0.000182488 0.000091809 0.000202413 34 6 0.000091543 0.000698338 0.000126599 35 6 0.000265374 -0.000603059 0.000395579 36 1 0.000041726 -0.000004857 -0.000079141 37 1 0.000065585 0.000034425 0.000084602 38 1 0.000029286 -0.000045570 0.000116098 39 1 -0.000064064 0.000045906 0.000012112 40 1 -0.000104917 0.000042521 0.000023400 41 1 0.000229360 0.000024471 0.000328853 42 1 -0.000382141 -0.000114926 -0.000061383 43 6 0.004798045 -0.004782073 0.000512525 44 6 0.000332748 0.000729805 0.000289467 45 6 -0.000412272 0.000164279 -0.000251010 46 6 -0.000219603 0.000143755 0.000121849 47 6 0.000082533 -0.000190981 -0.000037963 48 6 -0.000078322 -0.000329526 0.000135219 49 6 0.000344387 0.000456197 0.000113377 50 1 -0.000004407 -0.000089298 0.000027026 51 1 0.000034045 -0.000047434 -0.000065548 52 1 -0.000077860 -0.000067425 -0.000056685 53 1 -0.000060197 -0.000027990 0.000111030 54 1 -0.000015591 -0.000021664 0.000083438 55 8 -0.002201588 0.000728748 -0.002219701 56 1 -0.000233934 0.000601791 0.000680895 57 8 0.002793926 0.001206970 0.002525237 58 1 0.000139999 -0.000328524 -0.001558354 ------------------------------------------------------------------- Cartesian Forces: Max 0.007877904 RMS 0.001108756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006920818 RMS 0.000974377 Search for a local minimum. Step number 4 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -3.16D-03 DEPred=-3.96D-03 R= 7.97D-01 TightC=F SS= 1.41D+00 RLast= 4.83D-01 DXNew= 8.4853D-01 1.4498D+00 Trust test= 7.97D-01 RLast= 4.83D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00341 0.00347 0.00361 0.00403 0.00567 Eigenvalues --- 0.00625 0.00825 0.00878 0.00954 0.01125 Eigenvalues --- 0.01323 0.01523 0.01585 0.01611 0.01756 Eigenvalues --- 0.01822 0.02010 0.02231 0.02248 0.02256 Eigenvalues --- 0.02267 0.02267 0.02274 0.02278 0.02284 Eigenvalues --- 0.02286 0.02288 0.02293 0.02294 0.02294 Eigenvalues --- 0.02298 0.02299 0.02301 0.02302 0.02303 Eigenvalues --- 0.02305 0.02307 0.02308 0.02309 0.02314 Eigenvalues --- 0.02377 0.02513 0.02942 0.04095 0.04630 Eigenvalues --- 0.04799 0.05263 0.05517 0.05545 0.05551 Eigenvalues --- 0.05678 0.05686 0.05694 0.05954 0.06368 Eigenvalues --- 0.06593 0.06641 0.10440 0.13401 0.14884 Eigenvalues --- 0.15238 0.15526 0.15988 0.15999 0.15999 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 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16010 0.17488 0.20550 0.21679 0.21997 Eigenvalues --- 0.21998 0.21999 0.22000 0.22000 0.22008 Eigenvalues --- 0.22046 0.23416 0.23440 0.23478 0.24440 Eigenvalues --- 0.24795 0.24859 0.24886 0.24942 0.24953 Eigenvalues --- 0.24975 0.26267 0.27829 0.29293 0.29381 Eigenvalues --- 0.29664 0.30392 0.31426 0.32840 0.33847 Eigenvalues --- 0.34239 0.34544 0.34892 0.35028 0.35072 Eigenvalues --- 0.35084 0.35157 0.35185 0.35193 0.35209 Eigenvalues --- 0.35213 0.35498 0.35815 0.35889 0.35907 Eigenvalues --- 0.35933 0.35949 0.35959 0.35969 0.35978 Eigenvalues --- 0.35996 0.36002 0.36008 0.36013 0.36017 Eigenvalues --- 0.36073 0.36154 0.36737 0.38015 0.42626 Eigenvalues --- 0.43292 0.43508 0.43515 0.43560 0.43636 Eigenvalues --- 0.43976 0.44813 0.47422 0.47553 0.47765 Eigenvalues --- 0.47817 0.47965 0.48033 0.48294 0.48388 Eigenvalues --- 0.48421 0.48467 0.48560 0.48604 0.54804 Eigenvalues --- 0.58113 0.91998 0.95305 RFO step: Lambda=-2.52159095D-03 EMin= 3.41116685D-03 Quartic linear search produced a step of -0.08190. Iteration 1 RMS(Cart)= 0.18222719 RMS(Int)= 0.00332841 Iteration 2 RMS(Cart)= 0.01082587 RMS(Int)= 0.00010345 Iteration 3 RMS(Cart)= 0.00003245 RMS(Int)= 0.00010306 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90264 0.00020 0.00023 0.00041 0.00065 2.90329 R2 2.89757 0.00025 0.00020 0.00160 0.00180 2.89937 R3 2.90573 -0.00012 0.00053 -0.00287 -0.00234 2.90339 R4 2.80201 0.00085 0.00082 0.00268 0.00350 2.80550 R5 2.05797 0.00006 -0.00003 0.00238 0.00234 2.06032 R6 2.06313 0.00031 0.00013 0.00149 0.00161 2.06474 R7 2.06332 0.00014 -0.00003 0.00321 0.00318 2.06650 R8 2.06454 0.00009 0.00013 0.00122 0.00135 2.06589 R9 2.06082 0.00024 0.00007 0.00153 0.00160 2.06242 R10 2.06499 0.00004 0.00014 0.00105 0.00119 2.06618 R11 2.06367 0.00015 0.00010 0.00104 0.00114 2.06481 R12 2.06316 0.00035 0.00011 0.00192 0.00203 2.06519 R13 2.05922 -0.00027 0.00000 0.00088 0.00088 2.06010 R14 2.53645 -0.00180 0.00063 -0.00604 -0.00541 2.53104 R15 1.92127 0.00087 -0.00006 0.00155 0.00150 1.92277 R16 2.94505 0.00085 0.00105 -0.00896 -0.00791 2.93714 R17 2.32273 0.00362 0.00009 0.00822 0.00830 2.33104 R18 2.90047 -0.00264 0.00102 -0.00652 -0.00550 2.89496 R19 2.79914 0.00294 0.00133 -0.00476 -0.00343 2.79571 R20 2.06053 0.00001 -0.00014 -0.00209 -0.00223 2.05830 R21 2.64012 -0.00024 0.00033 -0.00038 -0.00005 2.64007 R22 2.63609 -0.00021 0.00044 -0.00119 -0.00077 2.63532 R23 2.62599 0.00056 0.00027 0.00178 0.00205 2.62804 R24 2.04585 0.00021 0.00002 0.00114 0.00116 2.04701 R25 2.63037 0.00044 0.00020 0.00230 0.00251 2.63288 R26 2.04754 0.00006 0.00010 0.00057 0.00067 2.04820 R27 2.62640 0.00049 0.00018 0.00216 0.00234 2.62874 R28 2.04701 0.00007 0.00011 0.00054 0.00066 2.04766 R29 2.63112 0.00044 0.00030 0.00167 0.00197 2.63309 R30 2.04741 0.00009 0.00011 0.00057 0.00069 2.04809 R31 2.04468 0.00033 -0.00008 0.00216 0.00207 2.04676 R32 2.79186 0.00091 0.00157 -0.00510 -0.00353 2.78833 R33 2.57708 -0.00111 0.00073 -0.00296 -0.00223 2.57484 R34 2.86517 0.00031 0.00089 -0.00683 -0.00594 2.85923 R35 2.05157 -0.00010 -0.00038 0.00026 -0.00012 2.05145 R36 2.06364 -0.00032 -0.00008 -0.00110 -0.00118 2.06245 R37 2.64103 0.00006 0.00033 0.00078 0.00111 2.64214 R38 2.63421 0.00059 0.00019 0.00259 0.00279 2.63700 R39 2.62605 0.00033 0.00025 0.00166 0.00191 2.62796 R40 2.04861 0.00006 0.00002 0.00133 0.00135 2.04997 R41 2.63286 0.00036 0.00022 0.00263 0.00285 2.63570 R42 2.04744 0.00006 0.00010 0.00051 0.00061 2.04805 R43 2.62768 0.00007 0.00018 0.00208 0.00225 2.62994 R44 2.04722 0.00008 0.00012 0.00056 0.00068 2.04790 R45 2.63114 0.00054 0.00027 0.00255 0.00282 2.63396 R46 2.04726 0.00010 0.00014 0.00075 0.00089 2.04814 R47 2.04896 0.00008 0.00009 0.00138 0.00147 2.05044 R48 2.84373 -0.00051 0.00065 -0.00202 -0.00137 2.84236 R49 2.33342 0.00288 0.00018 0.00483 0.00501 2.33843 R50 2.63732 0.00048 0.00023 0.00124 0.00147 2.63879 R51 2.63910 0.00001 0.00031 -0.00037 -0.00007 2.63903 R52 2.62682 0.00019 0.00027 0.00080 0.00107 2.62789 R53 2.04687 0.00001 0.00009 0.00043 0.00052 2.04739 R54 2.63056 0.00032 0.00021 0.00186 0.00207 2.63263 R55 2.04673 0.00010 0.00010 0.00069 0.00079 2.04752 R56 2.63028 0.00015 0.00024 0.00099 0.00124 2.63151 R57 2.04683 0.00009 0.00010 0.00070 0.00080 2.04763 R58 2.62761 0.00044 0.00022 0.00188 0.00210 2.62970 R59 2.04672 0.00007 0.00010 0.00059 0.00069 2.04742 R60 2.04700 -0.00002 0.00006 0.00041 0.00047 2.04747 A1 1.91547 0.00000 -0.00002 -0.00131 -0.00133 1.91414 A2 1.92924 0.00017 -0.00028 0.00546 0.00519 1.93443 A3 1.92616 -0.00019 0.00013 -0.00485 -0.00473 1.92142 A4 1.91645 -0.00032 0.00011 -0.00284 -0.00273 1.91372 A5 1.85219 0.00007 -0.00006 -0.00120 -0.00126 1.85093 A6 1.92288 0.00027 0.00012 0.00441 0.00453 1.92741 A7 1.93676 -0.00001 0.00001 0.00448 0.00448 1.94124 A8 1.91371 0.00039 0.00012 -0.00185 -0.00173 1.91198 A9 1.93056 -0.00013 -0.00005 0.00142 0.00136 1.93192 A10 1.89613 -0.00019 -0.00001 -0.00286 -0.00287 1.89326 A11 1.89431 0.00010 -0.00021 0.00309 0.00286 1.89717 A12 1.89141 -0.00018 0.00015 -0.00453 -0.00438 1.88703 A13 1.93747 0.00007 -0.00003 0.00306 0.00302 1.94050 A14 1.91750 0.00012 0.00011 -0.00202 -0.00191 1.91560 A15 1.93905 -0.00001 -0.00002 0.00275 0.00272 1.94177 A16 1.88798 -0.00010 0.00005 -0.00242 -0.00236 1.88561 A17 1.89336 -0.00002 -0.00018 0.00158 0.00139 1.89475 A18 1.88697 -0.00009 0.00006 -0.00320 -0.00314 1.88383 A19 1.93146 -0.00012 0.00003 0.00057 0.00059 1.93205 A20 1.91651 0.00002 0.00012 -0.00361 -0.00349 1.91302 A21 1.93501 0.00027 0.00002 0.00688 0.00689 1.94190 A22 1.88850 -0.00002 -0.00003 -0.00237 -0.00241 1.88609 A23 1.89827 -0.00008 -0.00009 -0.00072 -0.00083 1.89745 A24 1.89303 -0.00007 -0.00005 -0.00097 -0.00101 1.89202 A25 2.21359 -0.00090 0.00130 -0.01153 -0.01022 2.20336 A26 2.05436 0.00089 -0.00052 0.01169 0.01118 2.06554 A27 2.01332 0.00000 -0.00069 0.00010 -0.00058 2.01274 A28 2.02750 0.00627 -0.00045 0.02979 0.02871 2.05621 A29 2.18454 -0.00231 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0.00048 -0.00772 -0.00724 -3.12311 D128 -3.04106 0.00002 -0.00053 0.01144 0.01091 -3.03015 D129 0.08740 0.00001 -0.00054 0.01017 0.00964 0.09704 D130 -0.00564 0.00001 -0.00074 0.00981 0.00906 0.00342 D131 3.12283 0.00001 -0.00075 0.00854 0.00779 3.13062 D132 -0.02303 -0.00003 -0.00003 -0.00126 -0.00129 -0.02432 D133 3.12711 -0.00004 -0.00003 -0.00155 -0.00158 3.12553 D134 3.11689 0.00002 0.00005 0.00021 0.00025 3.11714 D135 -0.01616 0.00001 0.00005 -0.00009 -0.00004 -0.01620 D136 0.00345 0.00005 -0.00032 0.00530 0.00498 0.00843 D137 -3.13415 0.00005 -0.00006 0.00239 0.00233 -3.13183 D138 3.13647 0.00005 -0.00032 0.00559 0.00527 -3.14145 D139 -0.00114 0.00006 -0.00006 0.00268 0.00262 0.00148 D140 0.01496 -0.00003 0.00013 -0.00174 -0.00160 0.01336 D141 -3.12831 0.00000 0.00023 -0.00205 -0.00182 -3.13013 D142 -3.13062 -0.00003 -0.00013 0.00117 0.00105 -3.12957 D143 0.00929 -0.00000 -0.00003 0.00086 0.00083 0.01012 D144 -0.01383 -0.00000 0.00040 -0.00585 -0.00544 -0.01928 D145 3.14082 -0.00000 0.00041 -0.00461 -0.00420 3.13662 D146 3.12943 -0.00003 0.00031 -0.00554 -0.00522 3.12421 D147 0.00091 -0.00003 0.00032 -0.00430 -0.00399 -0.00308 Item Value Threshold Converged? Maximum Force 0.006921 0.000450 NO RMS Force 0.000974 0.000300 NO Maximum Displacement 0.711803 0.001800 NO RMS Displacement 0.188801 0.001200 NO Predicted change in Energy=-1.435422D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 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 2.952712 -0.402692 1.904167 2 6 0 3.320924 -1.808506 1.405679 3 1 0 3.664809 -1.783044 0.371373 4 1 0 4.120965 -2.218662 2.026573 5 1 0 2.460342 -2.479892 1.472603 6 6 0 2.445811 -0.483691 3.350025 7 1 0 1.578789 -1.144979 3.428192 8 1 0 3.232136 -0.879740 3.994974 9 1 0 2.165829 0.503414 3.727782 10 6 0 4.166077 0.537183 1.834013 11 1 0 3.909011 1.528745 2.214287 12 1 0 4.975664 0.137488 2.449759 13 1 0 4.529299 0.638176 0.811115 14 7 0 1.827264 0.143338 1.104617 15 6 0 1.830890 0.371155 -0.215231 16 6 0 0.529805 0.926793 -0.858808 17 6 0 0.370497 2.448362 -0.779323 18 6 0 -0.794501 3.051430 -1.259814 19 6 0 -0.917345 4.436232 -1.295457 20 6 0 0.128443 5.245270 -0.856181 21 6 0 1.295672 4.652559 -0.385706 22 6 0 1.416009 3.264871 -0.349211 23 1 0 2.336528 2.830546 0.021068 24 1 0 2.119641 5.266914 -0.041794 25 1 0 0.032878 6.324371 -0.879529 26 1 0 -1.831411 4.881842 -1.670523 27 1 0 -1.613944 2.439192 -1.616273 28 7 0 -0.715271 0.176649 -0.583546 29 6 0 -1.051796 -0.843837 -1.594745 30 6 0 -0.085401 -2.007979 -1.582968 31 6 0 -0.098466 -2.940349 -0.541159 32 6 0 0.753965 -4.038896 -0.563031 33 6 0 1.627789 -4.225314 -1.634021 34 6 0 1.643335 -3.306700 -2.679363 35 6 0 0.791602 -2.203753 -2.650579 36 1 0 0.804699 -1.494840 -3.471914 37 1 0 2.315269 -3.446796 -3.518152 38 1 0 2.287602 -5.084752 -1.654611 39 1 0 0.731383 -4.754365 0.250712 40 1 0 -0.781009 -2.811522 0.292101 41 1 0 -2.064528 -1.187426 -1.408176 42 1 0 -1.051939 -0.371807 -2.578791 43 6 0 -1.437385 0.380225 0.553839 44 6 0 -2.814219 -0.210639 0.686331 45 6 0 -3.106019 -0.970202 1.821152 46 6 0 -4.395393 -1.447109 2.030683 47 6 0 -5.408576 -1.144559 1.123638 48 6 0 -5.125216 -0.371458 0.000617 49 6 0 -3.830221 0.085273 -0.224949 50 1 0 -3.618676 0.682285 -1.104006 51 1 0 -5.911127 -0.123885 -0.702880 52 1 0 -6.415106 -1.508772 1.291996 53 1 0 -4.610019 -2.048325 2.906153 54 1 0 -2.323704 -1.186869 2.538695 55 8 0 -1.010782 1.088650 1.474390 56 1 0 0.729915 0.701874 -1.905581 57 8 0 2.786849 0.156753 -0.964748 58 1 0 0.980266 0.425671 1.592633 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1613096 0.1494551 0.1068442 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2956.9291506991 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 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= 58. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.07D-06 NBF= 978 NBsUse= 973 1.00D-06 EigRej= 8.02D-07 NBFU= 973 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269281/Gau-39966.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.966734 -0.025739 0.011107 -0.254244 Ang= -29.64 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= 46452675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3586. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 3805 2218. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3586. Iteration 1 A^-1*A deviation from orthogonality is 7.49D-12 for 2499 2438. Error on total polarization charges = 0.02332 SCF Done: E(RB3LYP) = -1267.99679025 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0044 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001505175 -0.000542649 -0.000233740 2 6 -0.000518171 0.000011552 0.000715497 3 1 -0.001000844 -0.000278280 -0.000382671 4 1 0.000097439 0.000015055 -0.000202824 5 1 0.000893930 0.001019520 -0.000919014 6 6 -0.000599448 0.000554341 0.000248124 7 1 0.000350124 0.000182982 -0.000175058 8 1 0.000064055 -0.000292726 -0.000075076 9 1 0.000347884 -0.000124591 0.000288921 10 6 0.000254458 0.000777517 -0.000128671 11 1 0.000081747 -0.000209389 0.000172392 12 1 0.000113707 -0.000292382 -0.000161659 13 1 -0.000695323 -0.000394891 0.000043701 14 7 -0.001335449 -0.003908362 -0.003793622 15 6 0.002850125 -0.000210785 0.003049150 16 6 0.002658371 -0.001431054 0.000003979 17 6 -0.000792840 0.001488957 0.002142270 18 6 0.000809567 0.000163731 -0.000225714 19 6 -0.000302973 0.000376045 0.000179923 20 6 -0.000394404 0.000154823 0.000548141 21 6 -0.000115694 -0.000359805 -0.000229620 22 6 -0.000532173 -0.000063229 -0.000694822 23 1 0.000066101 -0.000458895 0.000243257 24 1 0.000043701 -0.000244330 -0.000127300 25 1 0.000124605 0.000015724 0.000213544 26 1 -0.000065875 0.000225262 -0.000072560 27 1 -0.000103862 0.000274840 0.000037489 28 7 -0.002302379 -0.001893029 -0.002518865 29 6 -0.002235214 0.001559509 -0.000122234 30 6 0.002891772 -0.003180912 0.005276859 31 6 0.000306511 0.000622418 0.000128641 32 6 0.000950136 -0.000315807 -0.000252734 33 6 0.000136844 -0.000616917 -0.000559681 34 6 -0.000727862 -0.000048633 -0.000432089 35 6 -0.000750885 -0.000452044 0.001559855 36 1 -0.000445249 -0.000008989 0.000274111 37 1 -0.000250268 0.000073716 -0.000095217 38 1 -0.000056872 -0.000030214 -0.000159375 39 1 0.000189921 0.000015388 -0.000044680 40 1 0.000362704 0.000019795 0.000043521 41 1 -0.000672152 0.000976030 0.001463988 42 1 0.000022031 0.000413576 -0.000612768 43 6 0.001896674 0.001480861 -0.004210559 44 6 0.000479489 0.000922314 0.000547451 45 6 -0.000353176 -0.000804025 -0.000095977 46 6 0.000227408 0.000013301 -0.000035143 47 6 0.000268606 0.000299610 0.000040561 48 6 -0.000127821 0.000084527 0.000259194 49 6 -0.000744355 -0.000668791 -0.000110566 50 1 -0.000339163 0.000022247 -0.000300403 51 1 -0.000136499 0.000098580 0.000102198 52 1 0.000058039 0.000182649 -0.000127759 53 1 0.000172401 -0.000107553 -0.000059138 54 1 0.000346168 -0.000112937 -0.000227651 55 8 0.000501556 0.003402629 0.004070739 56 1 0.001647022 -0.000674178 -0.001779986 57 8 -0.002491084 0.000749268 -0.003237789 58 1 0.000382118 0.001528630 0.000751461 ------------------------------------------------------------------- Cartesian Forces: Max 0.005276859 RMS 0.001176863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014327879 RMS 0.002065359 Search for a local minimum. Step number 5 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 5 4 DE= 1.72D-03 DEPred=-1.44D-03 R=-1.20D+00 Trust test=-1.20D+00 RLast= 3.41D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00342 0.00346 0.00362 0.00403 0.00546 Eigenvalues --- 0.00619 0.00833 0.00880 0.00943 0.01116 Eigenvalues --- 0.01412 0.01525 0.01581 0.01639 0.01752 Eigenvalues --- 0.01827 0.02202 0.02229 0.02255 0.02257 Eigenvalues --- 0.02267 0.02267 0.02274 0.02280 0.02284 Eigenvalues --- 0.02287 0.02288 0.02294 0.02294 0.02297 Eigenvalues --- 0.02299 0.02300 0.02301 0.02303 0.02303 Eigenvalues --- 0.02305 0.02307 0.02308 0.02309 0.02314 Eigenvalues --- 0.02372 0.02728 0.03674 0.04576 0.04847 Eigenvalues --- 0.05119 0.05274 0.05497 0.05504 0.05518 Eigenvalues --- 0.05693 0.05696 0.05710 0.06005 0.06623 Eigenvalues --- 0.06640 0.07207 0.10039 0.13283 0.14999 Eigenvalues --- 0.15299 0.15908 0.15987 0.15995 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16023 0.20662 0.20938 0.21984 0.21997 Eigenvalues --- 0.21999 0.22000 0.22000 0.22000 0.22039 Eigenvalues --- 0.23023 0.23431 0.23450 0.23737 0.24403 Eigenvalues --- 0.24859 0.24896 0.24921 0.24972 0.24995 Eigenvalues --- 0.25801 0.27211 0.27884 0.29315 0.29417 Eigenvalues --- 0.29674 0.31120 0.31480 0.33028 0.33859 Eigenvalues --- 0.34238 0.34700 0.34966 0.35038 0.35074 Eigenvalues --- 0.35093 0.35156 0.35185 0.35200 0.35206 Eigenvalues --- 0.35254 0.35790 0.35872 0.35906 0.35916 Eigenvalues --- 0.35939 0.35959 0.35964 0.35977 0.35992 Eigenvalues --- 0.36000 0.36007 0.36012 0.36017 0.36056 Eigenvalues --- 0.36075 0.36161 0.36782 0.38331 0.43279 Eigenvalues --- 0.43484 0.43515 0.43550 0.43571 0.43637 Eigenvalues --- 0.44520 0.47240 0.47447 0.47692 0.47786 Eigenvalues --- 0.47888 0.48011 0.48272 0.48347 0.48416 Eigenvalues --- 0.48451 0.48551 0.48597 0.50062 0.54854 Eigenvalues --- 0.58502 0.91638 0.95256 RFO step: Lambda=-8.45308624D-04 EMin= 3.41615131D-03 Quartic linear search produced a step of -0.71558. Iteration 1 RMS(Cart)= 0.16522580 RMS(Int)= 0.00212289 Iteration 2 RMS(Cart)= 0.00667446 RMS(Int)= 0.00011099 Iteration 3 RMS(Cart)= 0.00001353 RMS(Int)= 0.00011096 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90329 -0.00081 -0.00046 -0.00063 -0.00109 2.90219 R2 2.89937 -0.00024 -0.00129 0.00030 -0.00099 2.89838 R3 2.90339 -0.00015 0.00168 -0.00138 0.00029 2.90368 R4 2.80550 0.00094 -0.00250 0.00125 -0.00126 2.80425 R5 2.06032 -0.00107 -0.00168 -0.00034 -0.00202 2.05830 R6 2.06474 -0.00010 -0.00115 0.00043 -0.00073 2.06401 R7 2.06650 -0.00159 -0.00227 -0.00055 -0.00283 2.06367 R8 2.06589 -0.00036 -0.00097 -0.00019 -0.00116 2.06474 R9 2.06242 -0.00029 -0.00114 0.00028 -0.00086 2.06155 R10 2.06618 -0.00034 -0.00085 -0.00030 -0.00115 2.06502 R11 2.06481 -0.00017 -0.00082 0.00010 -0.00072 2.06409 R12 2.06519 -0.00035 -0.00145 0.00043 -0.00103 2.06417 R13 2.06010 -0.00071 -0.00063 -0.00109 -0.00172 2.05838 R14 2.53104 0.00262 0.00387 -0.00260 0.00127 2.53231 R15 1.92277 -0.00158 -0.00107 0.00075 -0.00033 1.92244 R16 2.93714 -0.00205 0.00566 -0.00328 0.00238 2.93952 R17 2.33104 -0.00266 -0.00594 0.00259 -0.00335 2.32768 R18 2.89496 -0.00217 0.00394 -0.01025 -0.00631 2.88865 R19 2.79571 -0.00016 0.00245 0.00221 0.00467 2.80037 R20 2.05830 0.00080 0.00160 0.00075 0.00235 2.06065 R21 2.64007 -0.00046 0.00004 -0.00125 -0.00120 2.63886 R22 2.63532 -0.00022 0.00055 -0.00115 -0.00059 2.63473 R23 2.62804 -0.00045 -0.00147 0.00035 -0.00111 2.62692 R24 2.04701 -0.00022 -0.00083 0.00032 -0.00051 2.04650 R25 2.63288 -0.00059 -0.00180 0.00026 -0.00155 2.63133 R26 2.04820 -0.00018 -0.00048 -0.00013 -0.00061 2.04759 R27 2.62874 -0.00088 -0.00168 0.00022 -0.00147 2.62727 R28 2.04766 -0.00018 -0.00047 -0.00012 -0.00059 2.04707 R29 2.63309 -0.00021 -0.00141 0.00025 -0.00116 2.63193 R30 2.04809 -0.00015 -0.00049 -0.00005 -0.00054 2.04755 R31 2.04676 -0.00031 -0.00148 0.00054 -0.00095 2.04581 R32 2.78833 0.00534 0.00252 0.00263 0.00515 2.79348 R33 2.57484 -0.00325 0.00160 -0.00463 -0.00303 2.57181 R34 2.85923 0.00256 0.00425 0.00090 0.00516 2.86438 R35 2.05145 -0.00035 0.00009 -0.00014 -0.00006 2.05139 R36 2.06245 0.00009 0.00085 -0.00056 0.00029 2.06274 R37 2.64214 -0.00087 -0.00079 -0.00083 -0.00162 2.64052 R38 2.63700 -0.00078 -0.00199 0.00043 -0.00156 2.63544 R39 2.62796 -0.00087 -0.00136 -0.00020 -0.00157 2.62639 R40 2.04997 -0.00033 -0.00097 -0.00002 -0.00099 2.04898 R41 2.63570 -0.00116 -0.00204 -0.00018 -0.00222 2.63349 R42 2.04805 -0.00019 -0.00044 -0.00012 -0.00056 2.04749 R43 2.62994 -0.00123 -0.00161 -0.00065 -0.00226 2.62768 R44 2.04790 -0.00015 -0.00049 -0.00009 -0.00058 2.04732 R45 2.63396 -0.00094 -0.00202 0.00017 -0.00185 2.63211 R46 2.04814 -0.00022 -0.00063 -0.00011 -0.00074 2.04740 R47 2.05044 -0.00051 -0.00105 -0.00024 -0.00130 2.04914 R48 2.84236 0.00013 0.00098 -0.00188 -0.00089 2.84146 R49 2.33843 -0.00094 -0.00359 0.00215 -0.00143 2.33700 R50 2.63879 -0.00014 -0.00105 0.00044 -0.00061 2.63818 R51 2.63903 0.00010 0.00005 -0.00033 -0.00028 2.63875 R52 2.62789 -0.00037 -0.00077 -0.00023 -0.00100 2.62689 R53 2.04739 -0.00031 -0.00037 -0.00033 -0.00070 2.04669 R54 2.63263 -0.00059 -0.00148 -0.00006 -0.00154 2.63109 R55 2.04752 -0.00018 -0.00057 -0.00002 -0.00059 2.04693 R56 2.63151 -0.00068 -0.00088 -0.00046 -0.00134 2.63017 R57 2.04763 -0.00021 -0.00057 -0.00008 -0.00066 2.04697 R58 2.62970 -0.00031 -0.00150 0.00031 -0.00120 2.62851 R59 2.04742 -0.00017 -0.00050 -0.00008 -0.00058 2.04684 R60 2.04747 -0.00022 -0.00034 -0.00030 -0.00064 2.04683 A1 1.91414 -0.00025 0.00095 -0.00127 -0.00032 1.91382 A2 1.93443 -0.00016 -0.00371 0.00135 -0.00236 1.93207 A3 1.92142 0.00070 0.00339 0.00013 0.00353 1.92495 A4 1.91372 0.00024 0.00195 -0.00274 -0.00080 1.91293 A5 1.85093 -0.00011 0.00090 0.00013 0.00104 1.85197 A6 1.92741 -0.00041 -0.00324 0.00228 -0.00096 1.92645 A7 1.94124 -0.00025 -0.00321 -0.00035 -0.00356 1.93769 A8 1.91198 -0.00007 0.00124 0.00162 0.00286 1.91485 A9 1.93192 -0.00016 -0.00097 -0.00079 -0.00177 1.93015 A10 1.89326 0.00019 0.00205 -0.00064 0.00141 1.89468 A11 1.89717 0.00002 -0.00205 0.00068 -0.00137 1.89581 A12 1.88703 0.00030 0.00314 -0.00054 0.00260 1.88963 A13 1.94050 -0.00029 -0.00216 0.00001 -0.00216 1.93834 A14 1.91560 0.00028 0.00136 0.00095 0.00231 1.91791 A15 1.94177 -0.00039 -0.00195 -0.00062 -0.00257 1.93920 A16 1.88561 0.00007 0.00169 -0.00030 0.00139 1.88701 A17 1.89475 0.00020 -0.00099 0.00025 -0.00074 1.89400 A18 1.88383 0.00016 0.00225 -0.00029 0.00196 1.88578 A19 1.93205 -0.00017 -0.00042 -0.00116 -0.00158 1.93047 A20 1.91302 0.00017 0.00250 0.00001 0.00251 1.91553 A21 1.94190 -0.00051 -0.00493 0.00103 -0.00390 1.93800 A22 1.88609 0.00010 0.00172 -0.00027 0.00146 1.88755 A23 1.89745 0.00023 0.00059 -0.00026 0.00033 1.89777 A24 1.89202 0.00022 0.00073 0.00065 0.00137 1.89339 A25 2.20336 0.00382 0.00732 -0.00128 0.00600 2.20936 A26 2.06554 -0.00266 -0.00800 0.00167 -0.00636 2.05918 A27 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-3.14062 0.00034 0.00149 0.00015 0.00165 -3.13897 D18 -1.05683 0.00047 0.00394 0.00001 0.00395 -1.05287 D19 -3.11483 0.00012 0.00354 -0.00419 -0.00066 -3.11549 D20 -1.03596 0.00024 0.00698 -0.00523 0.00174 -1.03421 D21 1.05644 0.00030 0.00638 -0.00376 0.00261 1.05905 D22 -0.99914 -0.00014 0.00361 -0.00671 -0.00310 -1.00225 D23 1.07973 -0.00001 0.00705 -0.00775 -0.00070 1.07903 D24 -3.11106 0.00004 0.00645 -0.00628 0.00017 -3.11089 D25 1.03428 -0.00037 0.00397 -0.00685 -0.00287 1.03140 D26 3.11315 -0.00025 0.00741 -0.00789 -0.00047 3.11268 D27 -1.07764 -0.00020 0.00681 -0.00642 0.00040 -1.07724 D28 -1.06374 -0.00016 -0.00063 0.00145 0.00082 -1.06293 D29 2.14067 0.00044 0.00447 0.01324 0.01770 2.15838 D30 -3.13315 -0.00017 -0.00408 0.00280 -0.00127 -3.13443 D31 0.07127 0.00044 0.00102 0.01460 0.01561 0.08688 D32 1.07795 -0.00017 -0.00521 0.00478 -0.00042 1.07754 D33 -2.00081 0.00044 -0.00011 0.01658 0.01647 -1.98435 D34 3.12346 0.00271 0.05955 -0.02524 0.03441 -3.12532 D35 -0.00126 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-0.08606 0.00006 0.00624 -0.00238 0.00386 -0.08220 D126 0.01834 0.00020 0.00408 0.00251 0.00659 0.02493 D127 -3.12311 0.00014 0.00518 -0.00001 0.00517 -3.11794 D128 -3.03015 -0.00011 -0.00781 0.00058 -0.00723 -3.03738 D129 0.09704 -0.00015 -0.00690 -0.00013 -0.00702 0.09002 D130 0.00342 -0.00024 -0.00649 -0.00201 -0.00849 -0.00507 D131 3.13062 -0.00028 -0.00557 -0.00272 -0.00828 3.12233 D132 -0.02432 -0.00005 0.00092 -0.00195 -0.00103 -0.02534 D133 3.12553 -0.00005 0.00113 -0.00210 -0.00097 3.12456 D134 3.11714 0.00001 -0.00018 0.00058 0.00040 3.11754 D135 -0.01620 0.00001 0.00003 0.00043 0.00046 -0.01574 D136 0.00843 -0.00007 -0.00356 0.00087 -0.00269 0.00573 D137 -3.13183 0.00004 -0.00167 0.00217 0.00051 -3.13132 D138 -3.14145 -0.00007 -0.00377 0.00102 -0.00275 3.13898 D139 0.00148 0.00004 -0.00187 0.00232 0.00045 0.00193 D140 0.01336 0.00003 0.00115 -0.00038 0.00077 0.01413 D141 -3.13013 0.00009 0.00130 0.00126 0.00256 -3.12757 D142 -3.12957 -0.00008 -0.00075 -0.00168 -0.00243 -3.13200 D143 0.01012 -0.00001 -0.00059 -0.00005 -0.00064 0.00948 D144 -0.01928 0.00013 0.00389 0.00095 0.00485 -0.01443 D145 3.13662 0.00017 0.00301 0.00165 0.00466 3.14128 D146 3.12421 0.00006 0.00374 -0.00067 0.00306 3.12727 D147 -0.00308 0.00010 0.00285 0.00002 0.00287 -0.00020 Item Value Threshold Converged? Maximum Force 0.014328 0.000450 NO RMS Force 0.002065 0.000300 NO Maximum Displacement 0.641600 0.001800 NO RMS Displacement 0.168174 0.001200 NO Predicted change in Energy=-7.190720D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 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 2.746711 -1.091376 1.997126 2 6 0 2.659227 -2.597504 1.709848 3 1 0 2.972091 -2.819644 0.690468 4 1 0 3.308087 -3.142329 2.399129 5 1 0 1.636755 -2.955820 1.846714 6 6 0 2.266280 -0.810048 3.426269 7 1 0 1.239319 -1.154218 3.570131 8 1 0 2.902697 -1.333115 4.141460 9 1 0 2.309298 0.258111 3.652803 10 6 0 4.189357 -0.589500 1.830060 11 1 0 4.254748 0.476214 2.060351 12 1 0 4.848797 -1.126761 2.515356 13 1 0 4.543870 -0.749975 0.812696 14 7 0 1.831947 -0.342412 1.100271 15 6 0 1.877289 -0.307686 -0.238554 16 6 0 0.817044 0.572324 -0.960447 17 6 0 1.179475 2.057265 -0.975954 18 6 0 0.276230 2.987822 -1.493853 19 6 0 0.618248 4.331487 -1.593793 20 6 0 1.875311 4.767862 -1.183601 21 6 0 2.783653 3.846270 -0.675179 22 6 0 2.438400 2.500845 -0.573147 23 1 0 3.162821 1.802196 -0.174253 24 1 0 3.765975 4.170331 -0.352622 25 1 0 2.141997 5.815101 -1.258657 26 1 0 -0.098936 5.037268 -1.995758 27 1 0 -0.703121 2.664944 -1.824649 28 7 0 -0.601343 0.327945 -0.607645 29 6 0 -1.356685 -0.519993 -1.554048 30 6 0 -0.932855 -1.975294 -1.557737 31 6 0 -1.237904 -2.808696 -0.478461 32 6 0 -0.886391 -4.153158 -0.500320 33 6 0 -0.227193 -4.685800 -1.606582 34 6 0 0.075903 -3.866239 -2.688229 35 6 0 -0.277735 -2.519279 -2.662204 36 1 0 -0.044401 -1.887873 -3.512331 37 1 0 0.585263 -4.273001 -3.553639 38 1 0 0.044368 -5.734450 -1.624902 39 1 0 -1.131608 -4.787849 0.342876 40 1 0 -1.757845 -2.406513 0.383837 41 1 0 -2.409495 -0.449391 -1.299044 42 1 0 -1.240634 -0.101095 -2.555323 43 6 0 -1.131207 0.815785 0.547092 44 6 0 -2.618191 0.772184 0.765960 45 6 0 -3.104301 0.165718 1.925658 46 6 0 -4.464581 0.190156 2.210957 47 6 0 -5.345697 0.846457 1.355714 48 6 0 -4.862445 1.472469 0.210396 49 6 0 -3.504917 1.429176 -0.089564 50 1 0 -3.137949 1.918977 -0.983215 51 1 0 -5.541603 1.995576 -0.451641 52 1 0 -6.404425 0.873587 1.583104 53 1 0 -4.835237 -0.296532 3.104849 54 1 0 -2.415674 -0.325477 2.602079 55 8 0 -0.420052 1.302277 1.434209 56 1 0 0.906051 0.224485 -1.990090 57 8 0 2.699140 -0.907372 -0.932934 58 1 0 1.133708 0.261801 1.527254 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1579403 0.1476767 0.1082993 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2949.7896367475 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 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= 58. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.00D-06 NBF= 978 NBsUse= 973 1.00D-06 EigRej= 8.62D-07 NBFU= 973 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/269281/Gau-39966.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.996704 0.003496 -0.007746 -0.080680 Ang= 9.31 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.983899 0.031924 -0.015599 0.175156 Ang= 20.59 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= 46429068. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 906. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2601 1171. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2334. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-13 for 2077 2056. Error on total polarization charges = 0.02336 SCF Done: E(RB3LYP) = -1267.99917406 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000171328 0.000181501 -0.000032412 2 6 0.000242976 -0.000049751 0.000144637 3 1 -0.000132976 -0.000002513 -0.000051659 4 1 -0.000057452 -0.000001354 -0.000018700 5 1 0.000051334 -0.000004084 -0.000022192 6 6 -0.000210731 -0.000010032 0.000122334 7 1 0.000000648 -0.000038188 -0.000020342 8 1 0.000030938 -0.000016937 -0.000004386 9 1 0.000001028 -0.000036575 -0.000071354 10 6 0.000063752 0.000205361 0.000020519 11 1 0.000000294 -0.000005504 -0.000062959 12 1 0.000001615 0.000006497 -0.000087594 13 1 0.000022426 0.000027235 0.000092297 14 7 -0.000127147 0.000078546 -0.000272523 15 6 -0.000553899 -0.001471886 0.002797855 16 6 -0.000159279 0.000332496 -0.000443581 17 6 -0.000035898 0.000837128 -0.000127771 18 6 0.000624965 0.000146095 -0.000376455 19 6 0.000001414 -0.000205704 -0.000064780 20 6 -0.000270599 0.000032850 0.000022209 21 6 0.000070759 0.000126308 -0.000167922 22 6 0.000189712 -0.000081367 -0.000822755 23 1 0.000192643 -0.000253015 -0.000329816 24 1 0.000000004 -0.000011158 -0.000127073 25 1 0.000095664 0.000002273 -0.000036988 26 1 0.000023073 -0.000005056 -0.000113968 27 1 0.000151194 0.000163407 -0.000090228 28 7 -0.000686339 -0.000417997 0.000215559 29 6 0.000222314 -0.000239839 -0.000271064 30 6 0.000867249 -0.000657523 0.000664037 31 6 -0.000258271 0.000470661 -0.000217741 32 6 -0.000065873 0.000007012 -0.000056179 33 6 0.000035321 0.000096438 0.000001890 34 6 -0.000025068 -0.000100856 0.000127421 35 6 -0.000120323 -0.000074425 -0.000077511 36 1 0.000085084 -0.000061711 0.000029425 37 1 0.000033304 0.000035297 -0.000014452 38 1 -0.000028797 0.000054443 0.000023697 39 1 -0.000034691 -0.000006358 0.000029194 40 1 -0.000049218 0.000053144 0.000066227 41 1 -0.000060666 0.000418580 0.000423659 42 1 0.000034547 0.000208293 -0.000223521 43 6 -0.000488583 0.000979339 0.003073776 44 6 0.000489214 -0.000043389 -0.001317916 45 6 -0.000280609 0.000045574 0.000060975 46 6 -0.000022096 0.000103581 0.000079207 47 6 0.000066475 -0.000099329 -0.000010490 48 6 0.000096556 -0.000164786 -0.000012376 49 6 -0.000253183 -0.000260185 0.000043695 50 1 0.000008821 -0.000149185 -0.000024564 51 1 0.000016183 -0.000035087 0.000015252 52 1 -0.000022232 -0.000034088 -0.000012059 53 1 -0.000018583 -0.000000383 0.000013746 54 1 0.000050528 0.000053085 -0.000073822 55 8 -0.000014840 0.000081086 -0.001842152 56 1 -0.000430948 -0.000526078 -0.000107137 57 8 0.000737767 0.001048927 -0.000520572 58 1 0.000071827 -0.000730818 0.000059402 ------------------------------------------------------------------- Cartesian Forces: Max 0.003073776 RMS 0.000455996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002901822 RMS 0.000418555 Search for a local minimum. Step number 6 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 5 4 6 DE= -6.67D-04 DEPred=-7.19D-04 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 2.83D-01 DXNew= 7.1352D-01 8.4966D-01 Trust test= 9.28D-01 RLast= 2.83D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00320 0.00349 0.00361 0.00403 0.00478 Eigenvalues --- 0.00607 0.00834 0.00873 0.00897 0.01235 Eigenvalues --- 0.01439 0.01535 0.01598 0.01706 0.01819 Eigenvalues --- 0.02024 0.02224 0.02233 0.02255 0.02259 Eigenvalues --- 0.02266 0.02267 0.02275 0.02282 0.02284 Eigenvalues --- 0.02287 0.02287 0.02294 0.02295 0.02298 Eigenvalues --- 0.02298 0.02300 0.02301 0.02302 0.02304 Eigenvalues --- 0.02306 0.02308 0.02308 0.02309 0.02314 Eigenvalues --- 0.02517 0.02669 0.03662 0.04624 0.04885 Eigenvalues --- 0.05159 0.05294 0.05525 0.05533 0.05549 Eigenvalues --- 0.05683 0.05688 0.05696 0.05984 0.06584 Eigenvalues --- 0.06687 0.07211 0.10291 0.13443 0.14993 Eigenvalues --- 0.15304 0.15909 0.15956 0.15994 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16010 Eigenvalues --- 0.16034 0.20541 0.21331 0.21981 0.21996 Eigenvalues --- 0.22000 0.22000 0.22000 0.22002 0.22086 Eigenvalues --- 0.22969 0.23430 0.23506 0.23838 0.24530 Eigenvalues --- 0.24863 0.24923 0.24979 0.24986 0.25080 Eigenvalues --- 0.25910 0.27504 0.28144 0.29317 0.29426 Eigenvalues --- 0.29678 0.31428 0.32730 0.33157 0.33922 Eigenvalues --- 0.34242 0.34711 0.34972 0.35039 0.35074 Eigenvalues --- 0.35099 0.35162 0.35185 0.35200 0.35210 Eigenvalues --- 0.35249 0.35801 0.35884 0.35910 0.35920 Eigenvalues --- 0.35941 0.35959 0.35966 0.35977 0.35995 Eigenvalues --- 0.36001 0.36008 0.36013 0.36017 0.36071 Eigenvalues --- 0.36076 0.36422 0.36743 0.38074 0.43273 Eigenvalues --- 0.43508 0.43522 0.43563 0.43568 0.43629 Eigenvalues --- 0.44709 0.47309 0.47452 0.47700 0.47786 Eigenvalues --- 0.47895 0.48011 0.48265 0.48360 0.48413 Eigenvalues --- 0.48454 0.48556 0.48591 0.54533 0.54754 Eigenvalues --- 0.59075 0.91167 0.95158 RFO step: Lambda=-5.91207570D-04 EMin= 3.19550089D-03 Quartic linear search produced a step of -0.14605. Iteration 1 RMS(Cart)= 0.08241806 RMS(Int)= 0.00159694 Iteration 2 RMS(Cart)= 0.00273153 RMS(Int)= 0.00001832 Iteration 3 RMS(Cart)= 0.00000317 RMS(Int)= 0.00001825 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90219 0.00005 0.00007 -0.00023 -0.00017 2.90203 R2 2.89838 0.00018 -0.00012 0.00068 0.00056 2.89894 R3 2.90368 0.00024 0.00030 -0.00056 -0.00026 2.90342 R4 2.80425 0.00029 -0.00033 0.00181 0.00148 2.80573 R5 2.05830 -0.00014 -0.00005 -0.00052 -0.00056 2.05773 R6 2.06401 0.00002 -0.00013 0.00050 0.00037 2.06438 R7 2.06367 -0.00003 -0.00005 -0.00035 -0.00041 2.06327 R8 2.06474 0.00002 -0.00003 -0.00002 -0.00004 2.06469 R9 2.06155 -0.00003 -0.00011 0.00023 0.00013 2.06168 R10 2.06502 0.00007 -0.00001 0.00002 0.00001 2.06504 R11 2.06409 0.00006 -0.00006 0.00029 0.00023 2.06432 R12 2.06417 -0.00002 -0.00015 0.00039 0.00024 2.06441 R13 2.05838 0.00004 0.00012 -0.00058 -0.00046 2.05792 R14 2.53231 0.00014 0.00060 -0.00184 -0.00123 2.53108 R15 1.92244 0.00043 -0.00017 0.00129 0.00112 1.92356 R16 2.93952 0.00001 0.00081 -0.00166 -0.00085 2.93867 R17 2.32768 0.00092 -0.00072 0.00301 0.00229 2.32997 R18 2.88865 0.00237 0.00173 -0.00170 0.00002 2.88867 R19 2.80037 0.00021 -0.00018 0.00290 0.00272 2.80309 R20 2.06065 -0.00040 -0.00002 -0.00053 -0.00054 2.06011 R21 2.63886 0.00057 0.00018 0.00011 0.00029 2.63916 R22 2.63473 0.00078 0.00020 0.00036 0.00056 2.63530 R23 2.62692 0.00016 -0.00014 0.00061 0.00047 2.62739 R24 2.04650 -0.00018 -0.00010 -0.00008 -0.00017 2.04633 R25 2.63133 -0.00018 -0.00014 0.00003 -0.00011 2.63122 R26 2.04759 0.00006 -0.00001 0.00009 0.00008 2.04767 R27 2.62727 -0.00022 -0.00013 -0.00009 -0.00022 2.62705 R28 2.04707 0.00006 -0.00001 0.00008 0.00007 2.04714 R29 2.63193 0.00030 -0.00012 0.00078 0.00066 2.63259 R30 2.04755 0.00005 -0.00002 0.00012 0.00010 2.04766 R31 2.04581 -0.00041 -0.00016 -0.00019 -0.00036 2.04545 R32 2.79348 0.00055 -0.00024 0.00300 0.00276 2.79625 R33 2.57181 0.00021 0.00077 -0.00291 -0.00214 2.56967 R34 2.86438 0.00042 0.00011 0.00148 0.00160 2.86598 R35 2.05139 -0.00029 0.00003 -0.00054 -0.00051 2.05088 R36 2.06274 0.00005 0.00013 -0.00038 -0.00025 2.06249 R37 2.64052 0.00029 0.00008 -0.00007 0.00001 2.64052 R38 2.63544 -0.00004 -0.00018 0.00036 0.00018 2.63562 R39 2.62639 0.00002 -0.00005 -0.00003 -0.00008 2.62631 R40 2.04898 -0.00000 -0.00005 0.00003 -0.00002 2.04896 R41 2.63349 0.00006 -0.00009 0.00010 0.00000 2.63349 R42 2.04749 0.00004 -0.00001 0.00004 0.00003 2.04752 R43 2.62768 0.00004 0.00000 -0.00028 -0.00029 2.62739 R44 2.04732 0.00005 -0.00002 0.00008 0.00006 2.04739 R45 2.63211 0.00012 -0.00014 0.00043 0.00029 2.63240 R46 2.04740 0.00004 -0.00002 0.00006 0.00004 2.04744 R47 2.04914 0.00007 -0.00003 0.00004 0.00002 2.04916 R48 2.84146 0.00022 0.00033 -0.00116 -0.00083 2.84063 R49 2.33700 0.00115 -0.00052 0.00276 0.00223 2.33923 R50 2.63818 0.00022 -0.00013 0.00075 0.00063 2.63881 R51 2.63875 0.00043 0.00005 0.00041 0.00046 2.63921 R52 2.62689 0.00004 -0.00001 -0.00006 -0.00007 2.62682 R53 2.04669 0.00001 0.00003 -0.00018 -0.00015 2.04654 R54 2.63109 0.00016 -0.00008 0.00036 0.00028 2.63137 R55 2.04693 0.00002 -0.00003 0.00008 0.00005 2.04698 R56 2.63017 0.00002 0.00002 -0.00022 -0.00020 2.62997 R57 2.04697 0.00004 -0.00002 0.00007 0.00005 2.04702 R58 2.62851 0.00012 -0.00013 0.00055 0.00042 2.62892 R59 2.04684 0.00003 -0.00002 0.00005 0.00003 2.04687 R60 2.04683 0.00001 0.00002 -0.00012 -0.00009 2.04674 A1 1.91382 0.00004 0.00024 -0.00102 -0.00078 1.91305 A2 1.93207 -0.00006 -0.00041 0.00104 0.00063 1.93270 A3 1.92495 -0.00004 0.00018 -0.00003 0.00014 1.92510 A4 1.91293 0.00005 0.00051 -0.00142 -0.00090 1.91202 A5 1.85197 -0.00008 0.00003 -0.00058 -0.00055 1.85142 A6 1.92645 0.00009 -0.00052 0.00190 0.00138 1.92783 A7 1.93769 -0.00001 -0.00014 -0.00005 -0.00018 1.93750 A8 1.91485 -0.00004 -0.00017 0.00086 0.00069 1.91554 A9 1.93015 -0.00000 0.00006 -0.00051 -0.00045 1.92970 A10 1.89468 0.00003 0.00021 -0.00032 -0.00010 1.89457 A11 1.89581 0.00000 -0.00022 0.00051 0.00029 1.89610 A12 1.88963 0.00002 0.00026 -0.00051 -0.00025 1.88938 A13 1.93834 0.00000 -0.00013 0.00016 0.00004 1.93838 A14 1.91791 -0.00002 -0.00006 0.00054 0.00048 1.91839 A15 1.93920 -0.00001 -0.00002 -0.00039 -0.00041 1.93880 A16 1.88701 0.00002 0.00014 -0.00018 -0.00003 1.88697 A17 1.89400 -0.00001 -0.00009 0.00006 -0.00003 1.89397 A18 1.88578 0.00002 0.00017 -0.00022 -0.00005 1.88573 A19 1.93047 0.00000 0.00014 -0.00077 -0.00063 1.92984 A20 1.91553 0.00009 0.00014 0.00036 0.00050 1.91603 A21 1.93800 -0.00006 -0.00044 0.00068 0.00024 1.93824 A22 1.88755 -0.00005 0.00014 -0.00045 -0.00031 1.88724 A23 1.89777 0.00004 0.00007 -0.00008 -0.00001 1.89777 A24 1.89339 -0.00002 -0.00005 0.00025 0.00020 1.89359 A25 2.20936 0.00059 0.00062 0.00057 0.00118 2.21055 A26 2.05918 0.00016 -0.00070 0.00271 0.00201 2.06118 A27 2.01215 -0.00074 0.00017 -0.00362 -0.00345 2.00870 A28 2.04346 -0.00176 -0.00233 0.00255 0.00009 2.04355 A29 2.18118 0.00077 0.00049 -0.00041 -0.00005 2.18113 A30 2.05848 0.00099 0.00158 -0.00243 -0.00097 2.05751 A31 1.97433 0.00164 0.00228 -0.00740 -0.00514 1.96919 A32 2.03600 -0.00290 -0.00276 0.00343 0.00066 2.03666 A33 1.77431 0.00038 0.00173 -0.00246 -0.00072 1.77358 A34 1.97094 0.00116 0.00178 -0.00389 -0.00213 1.96881 A35 1.85557 -0.00074 -0.00236 0.00699 0.00463 1.86021 A36 1.82381 0.00041 -0.00112 0.00569 0.00456 1.82837 A37 2.09180 -0.00062 0.00031 -0.00256 -0.00225 2.08954 A38 2.11790 0.00176 0.00021 0.00361 0.00382 2.12172 A39 2.07052 -0.00115 -0.00088 -0.00000 -0.00087 2.06965 A40 2.10789 0.00064 0.00055 -0.00011 0.00045 2.10834 A41 2.09387 -0.00028 -0.00030 0.00016 -0.00015 2.09373 A42 2.08142 -0.00035 -0.00025 -0.00004 -0.00030 2.08112 A43 2.09885 0.00002 -0.00004 0.00002 -0.00002 2.09883 A44 2.08682 0.00009 0.00007 0.00040 0.00047 2.08729 A45 2.09751 -0.00011 -0.00003 -0.00042 -0.00045 2.09706 A46 2.08267 -0.00007 -0.00020 0.00035 0.00016 2.08284 A47 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3.06745 0.00005 0.00067 -0.02837 -0.02771 3.03973 D38 1.40464 0.00045 0.00076 0.05337 0.05416 1.45879 D39 -0.92524 -0.00006 -0.00152 0.06385 0.06234 -0.86290 D40 -2.89621 0.00048 -0.00006 0.05708 0.05703 -2.83918 D41 -1.72530 0.00083 0.00805 0.08012 0.08817 -1.63713 D42 2.22801 0.00033 0.00577 0.09060 0.09635 2.32436 D43 0.25704 0.00086 0.00723 0.08383 0.09104 0.34808 D44 -3.05308 0.00047 0.00527 -0.04745 -0.04216 -3.09524 D45 0.17227 0.00062 0.00962 -0.06218 -0.05256 0.11971 D46 -0.69248 -0.00099 0.00534 -0.05396 -0.04862 -0.74110 D47 2.53287 -0.00084 0.00970 -0.06870 -0.05901 2.47385 D48 1.29750 -0.00034 0.00349 -0.04497 -0.04148 1.25602 D49 -1.76034 -0.00020 0.00785 -0.05971 -0.05187 -1.81221 D50 -1.72948 0.00067 0.00559 -0.00853 -0.00293 -1.73242 D51 1.36448 0.00056 -0.00334 0.02393 0.02059 1.38507 D52 2.22231 -0.00005 0.00308 0.00351 0.00659 2.22890 D53 -0.96691 -0.00016 -0.00584 0.03597 0.03012 -0.93680 D54 0.21318 0.00002 0.00570 -0.00626 -0.00057 0.21261 D55 -2.97604 -0.00009 -0.00323 0.02620 0.02295 -2.95309 D56 -3.07152 -0.00015 0.00116 -0.00936 -0.00818 -3.07970 D57 0.06837 -0.00012 0.00090 -0.00678 -0.00586 0.06251 D58 -0.01141 -0.00016 -0.00301 0.00515 0.00213 -0.00928 D59 3.12848 -0.00012 -0.00327 0.00774 0.00446 3.13293 D60 3.06790 0.00003 -0.00132 0.00936 0.00805 3.07596 D61 -0.07514 -0.00000 -0.00061 0.00463 0.00402 -0.07112 D62 0.00907 0.00015 0.00291 -0.00507 -0.00216 0.00691 D63 -3.13398 0.00012 0.00362 -0.00981 -0.00619 -3.14017 D64 0.00638 0.00005 0.00089 -0.00118 -0.00028 0.00610 D65 -3.13821 0.00004 0.00079 -0.00111 -0.00033 -3.13853 D66 -3.13353 0.00001 0.00115 -0.00375 -0.00259 -3.13612 D67 0.00507 0.00001 0.00105 -0.00368 -0.00263 0.00244 D68 0.00121 0.00008 0.00138 -0.00294 -0.00156 -0.00035 D69 -3.13884 -0.00003 0.00027 -0.00247 -0.00220 -3.14105 D70 -3.13738 0.00008 0.00149 -0.00301 -0.00152 -3.13889 D71 0.00576 -0.00003 0.00038 -0.00254 -0.00216 0.00360 D72 -0.00354 -0.00008 -0.00148 0.00302 0.00154 -0.00200 D73 3.14072 -0.00006 -0.00169 0.00437 0.00268 -3.13978 D74 3.13652 0.00003 -0.00037 0.00255 0.00218 3.13869 D75 -0.00241 0.00004 -0.00058 0.00390 0.00332 0.00091 D76 -0.00168 -0.00005 -0.00070 0.00103 0.00034 -0.00134 D77 3.14134 -0.00001 -0.00140 0.00571 0.00432 -3.13752 D78 3.13727 -0.00006 -0.00049 -0.00032 -0.00081 3.13646 D79 -0.00289 -0.00002 -0.00119 0.00436 0.00318 0.00028 D80 1.21539 -0.00052 0.00066 -0.02980 -0.02912 1.18626 D81 -2.93816 -0.00058 0.00099 -0.03300 -0.03199 -2.97015 D82 -0.92122 -0.00040 0.00045 -0.03062 -0.03015 -0.95137 D83 -1.87734 -0.00031 0.00983 -0.06301 -0.05320 -1.93055 D84 0.25229 -0.00038 0.01017 -0.06621 -0.05607 0.19623 D85 2.26924 -0.00019 0.00963 -0.06383 -0.05423 2.21501 D86 2.94844 -0.00023 -0.00027 -0.01781 -0.01806 2.93038 D87 -0.19146 0.00096 0.00669 0.00968 0.01639 -0.17506 D88 -0.24461 -0.00039 -0.00985 0.01722 0.00735 -0.23726 D89 2.89868 0.00080 -0.00289 0.04471 0.04180 2.94049 D90 1.24730 -0.00045 0.00764 -0.07026 -0.06262 1.18468 D91 -1.93892 -0.00023 0.00696 -0.05791 -0.05095 -1.98987 D92 -0.86700 -0.00040 0.00727 -0.06768 -0.06041 -0.92742 D93 2.22996 -0.00018 0.00659 -0.05533 -0.04874 2.18123 D94 -2.91303 -0.00044 0.00764 -0.06831 -0.06068 -2.97371 D95 0.18394 -0.00023 0.00695 -0.05596 -0.04900 0.13494 D96 3.10592 0.00020 -0.00119 0.01273 0.01154 3.11746 D97 -0.03073 0.00014 -0.00025 0.00782 0.00757 -0.02316 D98 0.00819 -0.00002 -0.00051 0.00054 0.00003 0.00822 D99 -3.12845 -0.00008 0.00043 -0.00437 -0.00394 -3.13240 D100 -3.10563 -0.00017 0.00149 -0.01353 -0.01204 -3.11768 D101 0.03154 -0.00019 0.00035 -0.00950 -0.00916 0.02238 D102 -0.00785 0.00004 0.00081 -0.00137 -0.00057 -0.00842 D103 3.12932 0.00003 -0.00034 0.00266 0.00232 3.13164 D104 -0.00386 0.00000 0.00030 -0.00020 0.00010 -0.00376 D105 -3.13904 -0.00002 0.00041 -0.00175 -0.00135 -3.14039 D106 3.13280 0.00006 -0.00064 0.00471 0.00407 3.13687 D107 -0.00238 0.00004 -0.00054 0.00315 0.00261 0.00024 D108 -0.00096 -0.00002 -0.00037 0.00066 0.00029 -0.00068 D109 -3.13857 -0.00003 -0.00027 -0.00044 -0.00072 -3.13929 D110 3.13420 0.00000 -0.00048 0.00222 0.00174 3.13594 D111 -0.00341 -0.00000 -0.00038 0.00112 0.00074 -0.00267 D112 0.00131 0.00005 0.00066 -0.00148 -0.00081 0.00050 D113 -3.13802 -0.00002 0.00011 -0.00158 -0.00147 -3.13949 D114 3.13892 0.00006 0.00057 -0.00038 0.00019 3.13911 D115 -0.00042 -0.00001 0.00001 -0.00048 -0.00046 -0.00088 D116 0.00317 -0.00006 -0.00089 0.00186 0.00097 0.00413 D117 -3.13401 -0.00004 0.00025 -0.00217 -0.00192 -3.13593 D118 -3.14068 0.00001 -0.00034 0.00196 0.00161 -3.13906 D119 0.00533 0.00002 0.00080 -0.00207 -0.00127 0.00407 D120 2.19738 0.00057 0.00092 0.02512 0.02604 2.22341 D121 -1.05250 0.00061 0.00136 0.02695 0.02830 -1.02420 D122 -0.94586 -0.00059 -0.00579 -0.00147 -0.00725 -0.95311 D123 2.08745 -0.00054 -0.00536 0.00036 -0.00499 2.08247 D124 3.06068 0.00015 0.00028 0.00392 0.00420 3.06487 D125 -0.08220 0.00012 0.00071 0.00159 0.00230 -0.07990 D126 0.02493 0.00003 -0.00013 0.00185 0.00172 0.02666 D127 -3.11794 0.00000 0.00030 -0.00048 -0.00017 -3.11812 D128 -3.03738 -0.00006 -0.00054 -0.00322 -0.00376 -3.04114 D129 0.09002 -0.00003 -0.00038 -0.00214 -0.00252 0.08749 D130 -0.00507 -0.00004 -0.00008 -0.00147 -0.00156 -0.00662 D131 3.12233 -0.00001 0.00007 -0.00039 -0.00032 3.12201 D132 -0.02534 -0.00001 0.00034 -0.00159 -0.00125 -0.02659 D133 3.12456 -0.00002 0.00037 -0.00187 -0.00150 3.12306 D134 3.11754 0.00002 -0.00009 0.00075 0.00066 3.11819 D135 -0.01574 0.00001 -0.00006 0.00047 0.00041 -0.01534 D136 0.00573 -0.00001 -0.00033 0.00092 0.00059 0.00632 D137 -3.13132 -0.00000 -0.00041 0.00161 0.00120 -3.13012 D138 3.13898 0.00000 -0.00037 0.00120 0.00084 3.13982 D139 0.00193 0.00001 -0.00045 0.00190 0.00145 0.00338 D140 0.01413 -0.00000 0.00012 -0.00055 -0.00043 0.01370 D141 -3.12757 -0.00001 -0.00011 0.00012 0.00002 -3.12756 D142 -3.13200 -0.00001 0.00020 -0.00124 -0.00104 -3.13304 D143 0.00948 -0.00001 -0.00003 -0.00057 -0.00060 0.00888 D144 -0.01443 0.00003 0.00009 0.00083 0.00092 -0.01351 D145 3.14128 -0.00001 -0.00007 -0.00026 -0.00032 3.14095 D146 3.12727 0.00003 0.00032 0.00016 0.00048 3.12775 D147 -0.00020 -0.00001 0.00016 -0.00093 -0.00076 -0.00097 Item Value Threshold Converged? Maximum Force 0.002902 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.450024 0.001800 NO RMS Displacement 0.082860 0.001200 NO Predicted change in Energy=-3.531955D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 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 2.878276 -0.606912 2.002137 2 6 0 3.143255 -2.083011 1.671611 3 1 0 3.529458 -2.193226 0.659477 4 1 0 3.877078 -2.491768 2.370047 5 1 0 2.224788 -2.666695 1.760120 6 6 0 2.311876 -0.491143 3.423092 7 1 0 1.387315 -1.064311 3.525138 8 1 0 3.033181 -0.879753 4.143486 9 1 0 2.104550 0.550570 3.679993 10 6 0 4.171962 0.215073 1.895765 11 1 0 3.983952 1.261116 2.148277 12 1 0 4.916138 -0.174759 2.594087 13 1 0 4.584360 0.166964 0.889014 14 7 0 1.837336 -0.055504 1.098361 15 6 0 1.902044 0.031598 -0.236626 16 6 0 0.693662 0.687921 -0.962796 17 6 0 0.775496 2.214117 -0.989499 18 6 0 -0.264144 2.953433 -1.557829 19 6 0 -0.180262 4.337476 -1.660207 20 6 0 0.950759 5.007599 -1.201458 21 6 0 1.993394 4.279052 -0.640459 22 6 0 1.906382 2.892582 -0.536156 23 1 0 2.729359 2.347408 -0.092198 24 1 0 2.879097 4.786991 -0.277605 25 1 0 1.016798 6.086004 -1.280343 26 1 0 -0.999667 4.892005 -2.102047 27 1 0 -1.149170 2.448595 -1.924532 28 7 0 -0.654694 0.190818 -0.595233 29 6 0 -1.248715 -0.795466 -1.524710 30 6 0 -0.540512 -2.136436 -1.543634 31 6 0 -0.581511 -2.979529 -0.430092 32 6 0 0.043415 -4.220577 -0.457674 33 6 0 0.716488 -4.639836 -1.603651 34 6 0 0.758936 -3.810923 -2.719082 35 6 0 0.131065 -2.567848 -2.687348 36 1 0 0.164011 -1.929151 -3.563038 37 1 0 1.278316 -4.129723 -3.614900 38 1 0 1.201779 -5.608252 -1.625690 39 1 0 0.002060 -4.863876 0.413208 40 1 0 -1.105853 -2.666138 0.465718 41 1 0 -2.285979 -0.939383 -1.239745 42 1 0 -1.247269 -0.365427 -2.527842 43 6 0 -1.267492 0.610435 0.543836 44 6 0 -2.725017 0.316124 0.764312 45 6 0 -3.104738 -0.304491 1.956193 46 6 0 -4.449511 -0.512017 2.240394 47 6 0 -5.427014 -0.072942 1.351210 48 6 0 -5.054496 0.567691 0.173203 49 6 0 -3.708596 0.755235 -0.124665 50 1 0 -3.429275 1.254466 -1.044352 51 1 0 -5.810955 0.922889 -0.515876 52 1 0 -6.475265 -0.225248 1.577872 53 1 0 -4.734303 -1.009703 3.159388 54 1 0 -2.344742 -0.626287 2.657408 55 8 0 -0.665418 1.269018 1.401795 56 1 0 0.844060 0.350302 -1.988391 57 8 0 2.863688 -0.322722 -0.922124 58 1 0 1.011517 0.365594 1.518869 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1572601 0.1479357 0.1085888 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2950.2192414345 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 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= 58. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.01D-06 NBF= 978 NBsUse= 973 1.00D-06 EigRej= 8.47D-07 NBFU= 973 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269281/Gau-39966.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.995742 0.002372 0.001651 -0.092136 Ang= 10.58 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= 47211267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1124. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2531 296. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1124. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-12 for 3514 3490. Error on total polarization charges = 0.02347 SCF Done: E(RB3LYP) = -1267.99932754 A.U. after 13 cycles NFock= 13 Conv=0.15D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000983296 0.000041290 0.000044636 2 6 0.000131447 -0.000042847 0.000003569 3 1 0.000094423 0.000002773 0.000140906 4 1 0.000074298 -0.000066158 -0.000172230 5 1 0.000044190 -0.000012622 0.000044120 6 6 -0.000154738 -0.000103844 0.000028086 7 1 -0.000015641 -0.000073260 0.000002796 8 1 0.000107811 -0.000073151 -0.000020290 9 1 -0.000021036 -0.000044753 -0.000032955 10 6 0.000111244 0.000058519 -0.000208672 11 1 0.000001474 0.000106432 -0.000003408 12 1 0.000032342 -0.000148421 -0.000003479 13 1 0.000182402 -0.000019123 -0.000000541 14 7 -0.000947648 -0.001839902 0.000687859 15 6 0.001657163 0.001201403 -0.001143574 16 6 -0.001298793 0.000243413 0.001134889 17 6 0.000172594 0.001440937 -0.000875968 18 6 0.000718345 0.000273401 -0.000330990 19 6 0.000010027 -0.000245479 0.000159029 20 6 -0.000164321 -0.000003392 -0.000023606 21 6 -0.000023487 0.000032384 0.000157027 22 6 0.000189871 -0.000271136 -0.000823353 23 1 0.000368336 -0.000212939 -0.000328757 24 1 0.000015646 -0.000000760 -0.000014571 25 1 0.000021225 -0.000005696 -0.000036364 26 1 0.000013515 -0.000011152 -0.000032070 27 1 0.000216124 -0.000145614 0.000096337 28 7 0.000414967 -0.000201980 0.001773010 29 6 -0.000076833 0.000718651 0.000095189 30 6 0.000380057 0.000304851 -0.000043260 31 6 -0.000308715 0.000371248 -0.000107430 32 6 -0.000045724 -0.000211216 -0.000006314 33 6 0.000038868 0.000094941 0.000099563 34 6 -0.000079942 -0.000340678 0.000228911 35 6 0.000142338 0.000068757 -0.000415721 36 1 0.000052118 -0.000032231 -0.000106153 37 1 0.000036534 -0.000002668 -0.000050161 38 1 -0.000016636 0.000089413 -0.000031557 39 1 -0.000011548 -0.000020016 0.000017068 40 1 0.000016024 0.000053629 -0.000027583 41 1 -0.000183267 0.000288142 0.000319896 42 1 0.000252595 0.000110102 -0.000170240 43 6 0.000464626 -0.001203877 -0.002230192 44 6 -0.000354637 -0.000048980 0.000071080 45 6 -0.000029328 -0.000120702 0.000166432 46 6 -0.000071733 0.000082880 -0.000035248 47 6 -0.000032277 -0.000044306 0.000030666 48 6 0.000033405 0.000071955 -0.000193473 49 6 -0.000159975 -0.000226587 0.000089506 50 1 -0.000017324 0.000008044 -0.000144209 51 1 0.000026629 -0.000002435 -0.000003887 52 1 0.000001843 -0.000027103 0.000050355 53 1 -0.000023285 -0.000007442 -0.000036294 54 1 0.000023038 0.000055846 -0.000020491 55 8 -0.000210579 0.001169530 0.002063858 56 1 -0.000146834 -0.001148316 -0.000104192 57 8 -0.000635585 -0.001063832 0.000776845 58 1 -0.000032338 0.001134081 -0.000504399 ------------------------------------------------------------------- Cartesian Forces: Max 0.002230192 RMS 0.000492905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003137600 RMS 0.000521547 Search for a local minimum. Step number 7 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 4 6 7 DE= -1.53D-04 DEPred=-3.53D-04 R= 4.35D-01 Trust test= 4.35D-01 RLast= 3.01D-01 DXMaxT set to 7.14D-01 ITU= 0 1 -1 1 1 0 0 Eigenvalues --- 0.00160 0.00348 0.00362 0.00403 0.00549 Eigenvalues --- 0.00619 0.00825 0.00857 0.00886 0.01250 Eigenvalues --- 0.01484 0.01549 0.01611 0.01717 0.01817 Eigenvalues --- 0.02067 0.02222 0.02253 0.02255 0.02259 Eigenvalues --- 0.02264 0.02267 0.02273 0.02279 0.02284 Eigenvalues --- 0.02287 0.02287 0.02294 0.02295 0.02297 Eigenvalues --- 0.02299 0.02300 0.02301 0.02302 0.02305 Eigenvalues --- 0.02305 0.02308 0.02308 0.02313 0.02316 Eigenvalues --- 0.02611 0.03581 0.04496 0.04703 0.04927 Eigenvalues --- 0.05236 0.05353 0.05527 0.05534 0.05555 Eigenvalues --- 0.05681 0.05686 0.05695 0.05991 0.06581 Eigenvalues --- 0.07120 0.07352 0.10284 0.13452 0.15000 Eigenvalues --- 0.15303 0.15909 0.15984 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16009 0.16017 Eigenvalues --- 0.16209 0.20650 0.21557 0.21976 0.21995 Eigenvalues --- 0.21999 0.22000 0.22001 0.22003 0.22085 Eigenvalues --- 0.22775 0.23430 0.23506 0.23805 0.24485 Eigenvalues --- 0.24791 0.24950 0.24969 0.25002 0.25319 Eigenvalues --- 0.25931 0.27868 0.28877 0.29326 0.29455 Eigenvalues --- 0.29675 0.31418 0.32933 0.33859 0.34194 Eigenvalues --- 0.34598 0.34730 0.34978 0.35040 0.35074 Eigenvalues --- 0.35106 0.35173 0.35185 0.35200 0.35231 Eigenvalues --- 0.35349 0.35808 0.35887 0.35912 0.35927 Eigenvalues --- 0.35943 0.35959 0.35967 0.35977 0.35995 Eigenvalues --- 0.36001 0.36008 0.36012 0.36017 0.36027 Eigenvalues --- 0.36078 0.36356 0.36791 0.40342 0.43281 Eigenvalues --- 0.43508 0.43540 0.43568 0.43605 0.43657 Eigenvalues --- 0.44711 0.47344 0.47457 0.47722 0.47792 Eigenvalues --- 0.47905 0.48014 0.48264 0.48400 0.48411 Eigenvalues --- 0.48455 0.48558 0.48605 0.54474 0.56289 Eigenvalues --- 0.61471 0.91301 0.95277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-6.89575131D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.67427 -0.67427 Iteration 1 RMS(Cart)= 0.12955877 RMS(Int)= 0.00378698 Iteration 2 RMS(Cart)= 0.00785775 RMS(Int)= 0.00003102 Iteration 3 RMS(Cart)= 0.00002871 RMS(Int)= 0.00002905 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90203 0.00005 -0.00011 0.00001 -0.00010 2.90193 R2 2.89894 0.00012 0.00038 0.00091 0.00129 2.90024 R3 2.90342 0.00022 -0.00018 -0.00027 -0.00045 2.90297 R4 2.80573 -0.00018 0.00100 0.00164 0.00264 2.80837 R5 2.05773 0.00012 -0.00038 0.00011 -0.00027 2.05746 R6 2.06438 -0.00014 0.00025 0.00037 0.00062 2.06500 R7 2.06327 0.00002 -0.00027 0.00008 -0.00020 2.06307 R8 2.06469 0.00006 -0.00003 0.00027 0.00024 2.06493 R9 2.06168 -0.00012 0.00008 0.00019 0.00028 2.06196 R10 2.06504 0.00004 0.00001 0.00021 0.00022 2.06525 R11 2.06432 -0.00002 0.00015 0.00032 0.00047 2.06479 R12 2.06441 -0.00014 0.00016 0.00034 0.00050 2.06491 R13 2.05792 0.00018 -0.00031 -0.00010 -0.00041 2.05751 R14 2.53108 0.00112 -0.00083 -0.00071 -0.00154 2.52954 R15 1.92356 -0.00056 0.00075 0.00019 0.00095 1.92451 R16 2.93867 -0.00085 -0.00057 -0.00363 -0.00420 2.93447 R17 2.32997 -0.00085 0.00154 0.00264 0.00418 2.33415 R18 2.88867 0.00226 0.00001 0.00105 0.00107 2.88974 R19 2.80309 -0.00050 0.00183 0.00162 0.00346 2.80655 R20 2.06011 -0.00008 -0.00037 -0.00059 -0.00096 2.05915 R21 2.63916 0.00048 0.00020 0.00057 0.00077 2.63992 R22 2.63530 0.00030 0.00038 0.00037 0.00075 2.63605 R23 2.62739 -0.00017 0.00032 0.00052 0.00084 2.62823 R24 2.04633 0.00019 -0.00012 0.00050 0.00039 2.04671 R25 2.63122 -0.00012 -0.00007 0.00029 0.00020 2.63142 R26 2.04767 0.00003 0.00005 0.00018 0.00023 2.04790 R27 2.62705 -0.00007 -0.00015 0.00024 0.00008 2.62714 R28 2.04714 0.00004 0.00005 0.00020 0.00025 2.04739 R29 2.63259 -0.00006 0.00044 0.00073 0.00118 2.63377 R30 2.04766 0.00001 0.00007 0.00019 0.00026 2.04792 R31 2.04545 -0.00042 -0.00024 -0.00040 -0.00064 2.04481 R32 2.79625 -0.00082 0.00186 0.00094 0.00281 2.79905 R33 2.56967 0.00046 -0.00144 -0.00190 -0.00334 2.56633 R34 2.86598 -0.00021 0.00108 0.00016 0.00124 2.86722 R35 2.05088 -0.00012 -0.00034 -0.00056 -0.00090 2.04998 R36 2.06249 0.00026 -0.00017 -0.00004 -0.00020 2.06229 R37 2.64052 0.00018 0.00001 0.00027 0.00029 2.64081 R38 2.63562 -0.00015 0.00012 0.00049 0.00061 2.63623 R39 2.62631 -0.00003 -0.00006 0.00021 0.00016 2.62647 R40 2.04896 -0.00002 -0.00001 0.00014 0.00013 2.04909 R41 2.63349 0.00015 0.00000 0.00063 0.00062 2.63411 R42 2.04752 0.00001 0.00002 0.00012 0.00014 2.04767 R43 2.62739 0.00013 -0.00019 0.00022 0.00002 2.62741 R44 2.04739 0.00001 0.00004 0.00017 0.00021 2.04760 R45 2.63240 0.00007 0.00019 0.00077 0.00096 2.63336 R46 2.04744 0.00001 0.00002 0.00018 0.00020 2.04764 R47 2.04916 0.00010 0.00001 0.00035 0.00036 2.04952 R48 2.84063 0.00047 -0.00056 -0.00020 -0.00076 2.83988 R49 2.33923 -0.00047 0.00151 0.00227 0.00378 2.34301 R50 2.63881 0.00009 0.00042 0.00087 0.00130 2.64011 R51 2.63921 0.00009 0.00031 0.00034 0.00065 2.63987 R52 2.62682 -0.00000 -0.00005 0.00014 0.00009 2.62691 R53 2.04654 0.00003 -0.00010 -0.00001 -0.00011 2.04643 R54 2.63137 0.00006 0.00019 0.00058 0.00077 2.63214 R55 2.04698 0.00001 0.00003 0.00018 0.00021 2.04719 R56 2.62997 0.00009 -0.00014 0.00014 0.00001 2.62997 R57 2.04702 0.00003 0.00003 0.00020 0.00024 2.04726 R58 2.62892 -0.00006 0.00028 0.00062 0.00090 2.62983 R59 2.04687 0.00002 0.00002 0.00015 0.00017 2.04704 R60 2.04674 0.00003 -0.00006 0.00003 -0.00004 2.04670 A1 1.91305 0.00006 -0.00052 0.00014 -0.00039 1.91266 A2 1.93270 -0.00006 0.00042 0.00116 0.00158 1.93428 A3 1.92510 -0.00001 0.00010 -0.00135 -0.00126 1.92384 A4 1.91202 0.00016 -0.00061 0.00007 -0.00054 1.91148 A5 1.85142 -0.00005 -0.00037 -0.00057 -0.00094 1.85047 A6 1.92783 -0.00009 0.00093 0.00049 0.00142 1.92925 A7 1.93750 0.00018 -0.00012 0.00105 0.00093 1.93843 A8 1.91554 -0.00022 0.00047 -0.00026 0.00021 1.91575 A9 1.92970 0.00007 -0.00030 0.00006 -0.00024 1.92946 A10 1.89457 0.00000 -0.00007 -0.00072 -0.00079 1.89379 A11 1.89610 -0.00011 0.00020 0.00030 0.00050 1.89660 A12 1.88938 0.00008 -0.00017 -0.00048 -0.00065 1.88872 A13 1.93838 0.00001 0.00002 0.00040 0.00042 1.93880 A14 1.91839 -0.00008 0.00033 0.00006 0.00039 1.91878 A15 1.93880 0.00004 -0.00027 0.00008 -0.00019 1.93860 A16 1.88697 0.00004 -0.00002 -0.00021 -0.00023 1.88674 A17 1.89397 -0.00003 -0.00002 -0.00003 -0.00005 1.89392 A18 1.88573 0.00003 -0.00003 -0.00032 -0.00036 1.88538 A19 1.92984 0.00016 -0.00042 0.00006 -0.00037 1.92947 A20 1.91603 -0.00011 0.00034 -0.00057 -0.00024 1.91579 A21 1.93824 -0.00003 0.00016 0.00116 0.00132 1.93956 A22 1.88724 -0.00003 -0.00021 -0.00061 -0.00082 1.88641 A23 1.89777 -0.00005 -0.00001 -0.00035 -0.00035 1.89741 A24 1.89359 0.00006 0.00014 0.00028 0.00042 1.89401 A25 2.21055 0.00035 0.00080 -0.00012 0.00063 2.21118 A26 2.06118 -0.00077 0.00135 -0.00019 0.00111 2.06229 A27 2.00870 0.00040 -0.00233 -0.00075 -0.00313 2.00558 A28 2.04355 -0.00183 0.00006 0.00272 0.00264 2.04619 A29 2.18113 0.00105 -0.00003 0.00132 0.00115 2.18228 A30 2.05751 0.00081 -0.00066 -0.00263 -0.00343 2.05408 A31 1.96919 0.00123 -0.00347 -0.00116 -0.00463 1.96456 A32 2.03666 -0.00314 0.00044 -0.00085 -0.00043 2.03623 A33 1.77358 0.00128 -0.00049 -0.00001 -0.00049 1.77309 A34 1.96881 0.00212 -0.00144 0.00254 0.00109 1.96989 A35 1.86021 -0.00116 0.00312 0.00328 0.00641 1.86661 A36 1.82837 -0.00050 0.00308 -0.00389 -0.00082 1.82755 A37 2.08954 -0.00152 -0.00152 -0.00564 -0.00721 2.08233 A38 2.12172 0.00226 0.00258 0.00661 0.00914 2.13086 A39 2.06965 -0.00076 -0.00059 -0.00048 -0.00109 2.06856 A40 2.10834 0.00051 0.00030 0.00045 0.00076 2.10910 A41 2.09373 -0.00021 -0.00010 0.00011 0.00000 2.09373 A42 2.08112 -0.00031 -0.00020 -0.00056 -0.00077 2.08035 A43 2.09883 -0.00008 -0.00001 -0.00023 -0.00025 2.09858 A44 2.08729 0.00007 0.00032 0.00031 0.00062 2.08791 A45 2.09706 0.00002 -0.00030 -0.00008 -0.00038 2.09668 A46 2.08284 -0.00009 0.00011 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-0.00202 -0.00047 -0.08037 D126 0.02666 0.00001 0.00116 0.00124 0.00240 0.02906 D127 -3.11812 0.00004 -0.00012 0.00023 0.00012 -3.11800 D128 -3.04114 0.00012 -0.00254 0.00228 -0.00026 -3.04140 D129 0.08749 0.00002 -0.00170 -0.00020 -0.00190 0.08559 D130 -0.00662 0.00000 -0.00105 -0.00037 -0.00142 -0.00804 D131 3.12201 -0.00011 -0.00022 -0.00285 -0.00306 3.11895 D132 -0.02659 0.00001 -0.00084 -0.00113 -0.00198 -0.02857 D133 3.12306 0.00002 -0.00101 -0.00106 -0.00207 3.12099 D134 3.11819 -0.00002 0.00044 -0.00012 0.00032 3.11852 D135 -0.01534 -0.00001 0.00027 -0.00005 0.00023 -0.01511 D136 0.00632 -0.00004 0.00040 0.00014 0.00053 0.00685 D137 -3.13012 -0.00002 0.00081 0.00112 0.00193 -3.12819 D138 3.13982 -0.00005 0.00056 0.00006 0.00063 3.14045 D139 0.00338 -0.00002 0.00098 0.00105 0.00203 0.00541 D140 0.01370 0.00005 -0.00029 0.00072 0.00044 0.01414 D141 -3.12756 0.00004 0.00001 0.00118 0.00119 -3.12637 D142 -3.13304 0.00003 -0.00070 -0.00026 -0.00096 -3.13401 D143 0.00888 0.00002 -0.00040 0.00019 -0.00021 0.00867 D144 -0.01351 -0.00003 0.00062 -0.00060 0.00002 -0.01349 D145 3.14095 0.00008 -0.00022 0.00184 0.00163 -3.14061 D146 3.12775 -0.00002 0.00032 -0.00105 -0.00073 3.12702 D147 -0.00097 0.00009 -0.00052 0.00139 0.00088 -0.00009 Item Value Threshold Converged? Maximum Force 0.003138 0.000450 NO RMS Force 0.000522 0.000300 NO Maximum Displacement 0.716613 0.001800 NO RMS Displacement 0.133101 0.001200 NO Predicted change in Energy=-3.987180D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 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 2.882436 -0.105224 2.096410 2 6 0 3.319661 -1.558052 1.859146 3 1 0 3.736009 -1.683357 0.860970 4 1 0 4.081525 -1.838784 2.590486 5 1 0 2.471915 -2.236650 1.971867 6 6 0 2.289200 0.029975 3.505387 7 1 0 1.436490 -0.640171 3.638860 8 1 0 3.042135 -0.226499 4.252311 9 1 0 1.958853 1.054139 3.696064 10 6 0 4.072336 0.854696 1.946194 11 1 0 3.757722 1.886097 2.122528 12 1 0 4.843248 0.605200 2.679303 13 1 0 4.507440 0.787599 0.950381 14 7 0 1.792930 0.263688 1.155428 15 6 0 1.859356 0.271744 -0.181475 16 6 0 0.583145 0.703028 -0.953903 17 6 0 0.447373 2.222427 -1.060693 18 6 0 -0.629594 2.764869 -1.766011 19 6 0 -0.752360 4.140120 -1.933163 20 6 0 0.206276 4.999420 -1.402460 21 6 0 1.283783 4.469031 -0.702189 22 6 0 1.403333 3.090734 -0.533404 23 1 0 2.245894 2.702348 0.023479 24 1 0 2.034537 5.126372 -0.279461 25 1 0 0.112954 6.070696 -1.534691 26 1 0 -1.597123 4.539841 -2.481810 27 1 0 -1.384214 2.112033 -2.187200 28 7 0 -0.686549 0.035811 -0.568665 29 6 0 -1.137062 -1.044651 -1.476177 30 6 0 -0.187762 -2.226538 -1.539988 31 6 0 0.082065 -2.988395 -0.399965 32 6 0 0.943290 -4.077450 -0.463027 33 6 0 1.546819 -4.424538 -1.670616 34 6 0 1.282745 -3.675577 -2.811858 35 6 0 0.418270 -2.584703 -2.744382 36 1 0 0.215602 -2.006277 -3.639153 37 1 0 1.747642 -3.937495 -3.754930 38 1 0 2.217527 -5.274162 -1.719158 39 1 0 1.142945 -4.658225 0.429711 40 1 0 -0.379162 -2.728511 0.546345 41 1 0 -2.111139 -1.381408 -1.137699 42 1 0 -1.267040 -0.625590 -2.475410 43 6 0 -1.359813 0.412879 0.548837 44 6 0 -2.767055 -0.059319 0.783567 45 6 0 -3.060925 -0.679582 2.000433 46 6 0 -4.365941 -1.053022 2.300199 47 6 0 -5.394529 -0.779518 1.401708 48 6 0 -5.111600 -0.138665 0.199149 49 6 0 -3.802188 0.213604 -0.113934 50 1 0 -3.594805 0.712788 -1.052466 51 1 0 -5.909420 0.089287 -0.497231 52 1 0 -6.413400 -1.059443 1.640908 53 1 0 -4.581116 -1.550704 3.238073 54 1 0 -2.263871 -0.872579 2.707666 55 8 0 -0.845090 1.162691 1.391522 56 1 0 0.797766 0.332090 -1.955745 57 8 0 2.866757 0.001270 -0.843032 58 1 0 0.925535 0.629415 1.544038 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1565876 0.1450401 0.1103065 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2949.7588181828 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 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= 58. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.01D-06 NBF= 978 NBsUse= 973 1.00D-06 EigRej= 9.01D-07 NBFU= 973 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269281/Gau-39966.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.997048 0.012509 0.003219 -0.075689 Ang= 8.81 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= 47497323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3447. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3737 85. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3447. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2443 2409. Error on total polarization charges = 0.02358 SCF Done: E(RB3LYP) = -1267.99945463 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000663148 -0.000556521 -0.000454590 2 6 -0.000100726 0.000330596 -0.000154996 3 1 0.000236121 -0.000108254 0.000165716 4 1 0.000173777 -0.000164814 -0.000317846 5 1 0.000070290 -0.000002497 0.000005371 6 6 -0.000041652 -0.000121628 0.000095170 7 1 0.000099038 0.000009346 -0.000082507 8 1 0.000217656 -0.000093863 -0.000025612 9 1 -0.000035185 -0.000045717 0.000002851 10 6 -0.000137981 0.000312197 -0.000231464 11 1 -0.000035774 0.000184216 0.000116273 12 1 0.000138601 -0.000181853 -0.000026479 13 1 0.000303454 -0.000072225 0.000084357 14 7 -0.001092520 0.000490635 0.000830824 15 6 0.003624575 0.002929431 0.001609388 16 6 -0.001730622 0.001166808 -0.000456376 17 6 -0.000137795 0.000403358 -0.001154922 18 6 0.000387018 0.000144458 -0.000835393 19 6 0.000024660 -0.000322549 0.000432566 20 6 -0.000084069 0.000028919 0.000106368 21 6 0.000074925 -0.000091274 0.000521522 22 6 0.000383401 -0.000490353 -0.000919738 23 1 0.000490613 -0.000076115 -0.000300028 24 1 0.000064673 -0.000019248 0.000151209 25 1 -0.000135308 -0.000027436 0.000017828 26 1 0.000023091 0.000057056 0.000058732 27 1 0.000314494 -0.000098398 0.000230678 28 7 0.001952309 -0.000825350 0.001958764 29 6 -0.000321102 0.001425618 -0.000424627 30 6 -0.000074901 0.001325831 -0.000445058 31 6 -0.000343063 0.000050301 0.000118831 32 6 0.000207306 -0.000412019 0.000233081 33 6 -0.000206559 -0.000006322 -0.000013181 34 6 -0.000276507 -0.000791399 0.000082178 35 6 0.000178821 -0.000041006 -0.000449868 36 1 -0.000000425 0.000106590 -0.000174116 37 1 -0.000029481 -0.000044629 -0.000101635 38 1 -0.000005225 0.000086653 -0.000124640 39 1 0.000054376 -0.000034878 -0.000017353 40 1 0.000178350 -0.000053265 -0.000112524 41 1 -0.000843631 -0.000503482 -0.000123679 42 1 0.000462020 -0.000184311 0.000087202 43 6 -0.001568169 0.001217408 -0.001465295 44 6 -0.000176531 -0.000438375 0.000015218 45 6 0.000112458 -0.000278569 0.000521588 46 6 0.000151032 0.000088707 -0.000132233 47 6 -0.000036434 0.000087790 -0.000046610 48 6 -0.000076937 0.000366031 -0.000154061 49 6 0.000211281 0.000068557 0.000349498 50 1 0.000168661 0.000345435 0.000044888 51 1 -0.000006069 0.000059001 0.000022907 52 1 0.000056547 0.000035821 0.000104286 53 1 0.000034793 0.000018410 -0.000102536 54 1 0.000012773 0.000053196 -0.000015789 55 8 0.000547938 -0.001608778 0.000546440 56 1 -0.000011946 -0.001225672 -0.000550322 57 8 -0.002323799 -0.002085921 0.000003740 58 1 -0.000459493 -0.000385651 0.000896002 ------------------------------------------------------------------- Cartesian Forces: Max 0.003624575 RMS 0.000661429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003003114 RMS 0.000548750 Search for a local minimum. Step number 8 out of a maximum of 319 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 7 8 DE= -1.27D-04 DEPred=-3.99D-04 R= 3.19D-01 Trust test= 3.19D-01 RLast= 4.06D-01 DXMaxT set to 7.14D-01 ITU= 0 0 1 -1 1 1 0 0 Eigenvalues --- 0.00236 0.00348 0.00362 0.00403 0.00600 Eigenvalues --- 0.00631 0.00824 0.00861 0.00900 0.01258 Eigenvalues --- 0.01508 0.01541 0.01687 0.01733 0.01819 Eigenvalues --- 0.02062 0.02220 0.02240 0.02255 0.02259 Eigenvalues --- 0.02267 0.02269 0.02277 0.02284 0.02287 Eigenvalues --- 0.02287 0.02293 0.02294 0.02294 0.02298 Eigenvalues --- 0.02299 0.02301 0.02302 0.02304 0.02305 Eigenvalues --- 0.02308 0.02308 0.02310 0.02313 0.02316 Eigenvalues --- 0.02903 0.03398 0.04311 0.04624 0.05027 Eigenvalues --- 0.05249 0.05517 0.05525 0.05542 0.05660 Eigenvalues --- 0.05679 0.05688 0.05729 0.06031 0.06606 Eigenvalues --- 0.06724 0.07244 0.10222 0.13413 0.14999 Eigenvalues --- 0.15305 0.15904 0.15991 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16009 0.16020 Eigenvalues --- 0.16074 0.20965 0.21801 0.21992 0.21995 Eigenvalues --- 0.21999 0.22000 0.22002 0.22035 0.22170 Eigenvalues --- 0.22850 0.23438 0.23510 0.23784 0.24485 Eigenvalues --- 0.24862 0.24952 0.24976 0.25084 0.25703 Eigenvalues --- 0.26658 0.27957 0.29226 0.29320 0.29632 Eigenvalues --- 0.29849 0.31434 0.32895 0.33792 0.34090 Eigenvalues --- 0.34279 0.34765 0.34974 0.35040 0.35076 Eigenvalues --- 0.35110 0.35174 0.35185 0.35200 0.35225 Eigenvalues --- 0.35288 0.35799 0.35887 0.35903 0.35915 Eigenvalues --- 0.35941 0.35959 0.35966 0.35977 0.35994 Eigenvalues --- 0.36001 0.36008 0.36013 0.36017 0.36073 Eigenvalues --- 0.36098 0.36316 0.36737 0.39006 0.43285 Eigenvalues --- 0.43506 0.43534 0.43571 0.43613 0.43659 Eigenvalues --- 0.44709 0.47338 0.47446 0.47704 0.47796 Eigenvalues --- 0.47893 0.48027 0.48266 0.48374 0.48416 Eigenvalues --- 0.48454 0.48558 0.48599 0.54758 0.56338 Eigenvalues --- 0.59592 0.91347 0.95348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-6.05433363D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.80528 0.03290 0.16182 Iteration 1 RMS(Cart)= 0.04603972 RMS(Int)= 0.00040818 Iteration 2 RMS(Cart)= 0.00085045 RMS(Int)= 0.00001579 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00001579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90193 -0.00026 0.00005 -0.00081 -0.00077 2.90116 R2 2.90024 -0.00020 -0.00034 -0.00079 -0.00113 2.89910 R3 2.90297 0.00032 0.00013 0.00048 0.00061 2.90359 R4 2.80837 -0.00077 -0.00075 -0.00263 -0.00338 2.80499 R5 2.05746 0.00026 0.00014 0.00002 0.00017 2.05763 R6 2.06500 -0.00031 -0.00018 -0.00093 -0.00111 2.06389 R7 2.06307 -0.00002 0.00010 -0.00062 -0.00052 2.06255 R8 2.06493 -0.00009 -0.00004 -0.00050 -0.00054 2.06439 R9 2.06196 -0.00020 -0.00007 -0.00071 -0.00078 2.06117 R10 2.06525 0.00001 -0.00004 -0.00036 -0.00041 2.06485 R11 2.06479 -0.00014 -0.00013 -0.00052 -0.00065 2.06414 R12 2.06491 -0.00023 -0.00014 -0.00087 -0.00101 2.06390 R13 2.05751 0.00030 0.00015 0.00030 0.00045 2.05796 R14 2.52954 0.00111 0.00050 0.00141 0.00191 2.53145 R15 1.92451 0.00005 -0.00036 -0.00020 -0.00057 1.92394 R16 2.93447 0.00123 0.00095 0.00241 0.00337 2.93784 R17 2.33415 -0.00289 -0.00118 -0.00306 -0.00424 2.32991 R18 2.88974 0.00191 -0.00021 0.00378 0.00357 2.89331 R19 2.80655 -0.00021 -0.00111 -0.00037 -0.00149 2.80506 R20 2.05915 -0.00017 0.00028 0.00028 0.00056 2.05970 R21 2.63992 0.00048 -0.00020 0.00036 0.00016 2.64009 R22 2.63605 -0.00021 -0.00024 -0.00053 -0.00077 2.63528 R23 2.62823 -0.00069 -0.00024 -0.00144 -0.00168 2.62655 R24 2.04671 0.00025 -0.00005 0.00032 0.00027 2.04698 R25 2.63142 -0.00021 -0.00002 -0.00095 -0.00097 2.63045 R26 2.04790 -0.00006 -0.00006 -0.00032 -0.00038 2.04752 R27 2.62714 -0.00011 0.00002 -0.00076 -0.00074 2.62640 R28 2.04739 -0.00005 -0.00006 -0.00030 -0.00036 2.04703 R29 2.63377 -0.00057 -0.00034 -0.00132 -0.00165 2.63212 R30 2.04792 -0.00011 -0.00007 -0.00041 -0.00047 2.04744 R31 2.04481 -0.00036 0.00018 -0.00101 -0.00083 2.04398 R32 2.79905 -0.00200 -0.00099 -0.00421 -0.00521 2.79385 R33 2.56633 0.00063 0.00100 0.00005 0.00104 2.56737 R34 2.86722 -0.00079 -0.00050 -0.00125 -0.00175 2.86547 R35 2.04998 0.00086 0.00026 0.00178 0.00204 2.05202 R36 2.06229 0.00045 0.00008 0.00110 0.00118 2.06347 R37 2.64081 -0.00010 -0.00006 -0.00065 -0.00070 2.64011 R38 2.63623 -0.00056 -0.00015 -0.00138 -0.00152 2.63472 R39 2.62647 -0.00018 -0.00002 -0.00082 -0.00084 2.62562 R40 2.04909 -0.00011 -0.00002 -0.00047 -0.00049 2.04860 R41 2.63411 -0.00018 -0.00012 -0.00089 -0.00101 2.63310 R42 2.04767 -0.00006 -0.00003 -0.00032 -0.00035 2.04731 R43 2.62741 0.00012 0.00004 -0.00048 -0.00045 2.62696 R44 2.04760 -0.00006 -0.00005 -0.00035 -0.00040 2.04720 R45 2.63336 -0.00040 -0.00023 -0.00120 -0.00143 2.63193 R46 2.04764 -0.00007 -0.00005 -0.00042 -0.00047 2.04717 R47 2.04952 0.00005 -0.00007 -0.00025 -0.00033 2.04919 R48 2.83988 -0.00045 0.00028 -0.00125 -0.00097 2.83891 R49 2.34301 -0.00161 -0.00110 -0.00182 -0.00291 2.34010 R50 2.64011 -0.00021 -0.00035 -0.00064 -0.00100 2.63911 R51 2.63987 -0.00066 -0.00020 -0.00111 -0.00132 2.63855 R52 2.62691 -0.00030 -0.00001 -0.00085 -0.00085 2.62606 R53 2.04643 0.00004 0.00005 -0.00015 -0.00010 2.04632 R54 2.63214 -0.00009 -0.00020 -0.00062 -0.00082 2.63132 R55 2.04719 -0.00007 -0.00005 -0.00035 -0.00040 2.04679 R56 2.62997 0.00001 0.00003 -0.00046 -0.00043 2.62955 R57 2.04726 -0.00005 -0.00005 -0.00032 -0.00037 2.04689 R58 2.62983 -0.00036 -0.00024 -0.00102 -0.00126 2.62857 R59 2.04704 -0.00006 -0.00004 -0.00033 -0.00036 2.04668 R60 2.04670 0.00015 0.00002 0.00007 0.00009 2.04680 A1 1.91266 0.00013 0.00020 0.00155 0.00176 1.91442 A2 1.93428 -0.00027 -0.00041 -0.00197 -0.00239 1.93189 A3 1.92384 0.00004 0.00022 -0.00025 -0.00003 1.92381 A4 1.91148 0.00020 0.00025 0.00210 0.00235 1.91383 A5 1.85047 -0.00009 0.00027 0.00054 0.00082 1.85129 A6 1.92925 0.00000 -0.00050 -0.00180 -0.00230 1.92695 A7 1.93843 0.00016 -0.00015 -0.00022 -0.00037 1.93806 A8 1.91575 -0.00034 -0.00015 -0.00096 -0.00112 1.91463 A9 1.92946 0.00006 0.00012 -0.00000 0.00012 1.92958 A10 1.89379 0.00009 0.00017 0.00074 0.00091 1.89470 A11 1.89660 -0.00012 -0.00014 -0.00080 -0.00094 1.89565 A12 1.88872 0.00016 0.00017 0.00130 0.00147 1.89019 A13 1.93880 -0.00005 -0.00009 -0.00076 -0.00085 1.93795 A14 1.91878 -0.00018 -0.00015 -0.00030 -0.00046 1.91833 A15 1.93860 0.00009 0.00010 -0.00026 -0.00015 1.93845 A16 1.88674 0.00013 0.00005 0.00091 0.00096 1.88770 A17 1.89392 -0.00003 0.00002 -0.00031 -0.00030 1.89362 A18 1.88538 0.00005 0.00008 0.00080 0.00088 1.88625 A19 1.92947 0.00022 0.00017 0.00077 0.00094 1.93042 A20 1.91579 -0.00002 -0.00003 0.00035 0.00031 1.91610 A21 1.93956 -0.00018 -0.00030 -0.00197 -0.00227 1.93729 A22 1.88641 -0.00009 0.00021 0.00022 0.00043 1.88684 A23 1.89741 0.00000 0.00007 0.00028 0.00035 1.89776 A24 1.89401 0.00006 -0.00011 0.00041 0.00030 1.89431 A25 2.21118 -0.00009 -0.00031 0.00002 -0.00029 2.21089 A26 2.06229 -0.00022 -0.00054 -0.00293 -0.00346 2.05884 A27 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-0.00016 -0.00075 -0.00406 -0.00481 0.02425 D127 -3.11800 -0.00005 0.00001 -0.00119 -0.00119 -3.11919 D128 -3.04140 -0.00006 0.00066 -0.00155 -0.00089 -3.04229 D129 0.08559 -0.00007 0.00078 -0.00305 -0.00226 0.08332 D130 -0.00804 0.00016 0.00053 0.00348 0.00401 -0.00403 D131 3.11895 0.00014 0.00065 0.00198 0.00263 3.12158 D132 -0.02857 0.00009 0.00059 0.00276 0.00335 -0.02522 D133 3.12099 0.00010 0.00065 0.00264 0.00328 3.12427 D134 3.11852 -0.00002 -0.00017 -0.00012 -0.00028 3.11823 D135 -0.01511 -0.00002 -0.00011 -0.00024 -0.00035 -0.01546 D136 0.00685 -0.00001 -0.00020 -0.00084 -0.00104 0.00582 D137 -3.12819 -0.00006 -0.00057 -0.00190 -0.00247 -3.13065 D138 3.14045 -0.00001 -0.00026 -0.00071 -0.00097 3.13948 D139 0.00541 -0.00007 -0.00063 -0.00177 -0.00240 0.00301 D140 0.01414 0.00001 -0.00002 0.00027 0.00026 0.01440 D141 -3.12637 -0.00006 -0.00023 -0.00093 -0.00116 -3.12753 D142 -3.13401 0.00006 0.00036 0.00133 0.00169 -3.13232 D143 0.00867 0.00000 0.00014 0.00013 0.00027 0.00894 D144 -0.01349 -0.00008 -0.00015 -0.00161 -0.00176 -0.01526 D145 -3.14061 -0.00006 -0.00026 -0.00010 -0.00036 -3.14097 D146 3.12702 -0.00002 0.00006 -0.00041 -0.00035 3.12667 D147 -0.00009 -0.00000 -0.00005 0.00110 0.00105 0.00096 Item Value Threshold Converged? Maximum Force 0.003003 0.000450 NO RMS Force 0.000549 0.000300 NO Maximum Displacement 0.251179 0.001800 NO RMS Displacement 0.045940 0.001200 NO Predicted change in Energy=-3.062599D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 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 2.903429 -0.318770 2.069528 2 6 0 3.278155 -1.778139 1.775007 3 1 0 3.675551 -1.883919 0.766800 4 1 0 4.037294 -2.113773 2.484847 5 1 0 2.405233 -2.425647 1.875095 6 6 0 2.324298 -0.209618 3.485959 7 1 0 1.444103 -0.846545 3.599883 8 1 0 3.069355 -0.525453 4.217274 9 1 0 2.039218 0.819944 3.715428 10 6 0 4.133068 0.593726 1.942224 11 1 0 3.867848 1.629547 2.165479 12 1 0 4.901586 0.279598 2.651829 13 1 0 4.550364 0.548327 0.937344 14 7 0 1.828142 0.130509 1.150202 15 6 0 1.888592 0.182306 -0.187018 16 6 0 0.628788 0.709802 -0.929678 17 6 0 0.574649 2.237104 -1.022453 18 6 0 -0.490870 2.839525 -1.695932 19 6 0 -0.545374 4.218892 -1.857897 20 6 0 0.474373 5.023358 -1.357347 21 6 0 1.545969 4.432984 -0.697979 22 6 0 1.596046 3.050811 -0.533226 23 1 0 2.439386 2.616310 -0.013700 24 1 0 2.347588 5.046730 -0.304781 25 1 0 0.434568 6.098401 -1.484290 26 1 0 -1.383836 4.664569 -2.379751 27 1 0 -1.290138 2.228722 -2.097742 28 7 0 -0.671654 0.106139 -0.545211 29 6 0 -1.190342 -0.926798 -1.467052 30 6 0 -0.330758 -2.173146 -1.550851 31 6 0 -0.154731 -2.994819 -0.434734 32 6 0 0.602793 -4.156165 -0.523740 33 6 0 1.195091 -4.514628 -1.732946 34 6 0 1.021904 -3.706111 -2.850426 35 6 0 0.262533 -2.542300 -2.757339 36 1 0 0.128062 -1.918437 -3.634039 37 1 0 1.478076 -3.977214 -3.794878 38 1 0 1.786458 -5.419720 -1.801459 39 1 0 0.729696 -4.784522 0.349645 40 1 0 -0.613869 -2.727928 0.510345 41 1 0 -2.186546 -1.199337 -1.131732 42 1 0 -1.289845 -0.484411 -2.460397 43 6 0 -1.317730 0.491263 0.586178 44 6 0 -2.746963 0.084629 0.807082 45 6 0 -3.076960 -0.559377 2.001542 46 6 0 -4.400733 -0.872219 2.285940 47 6 0 -5.409072 -0.517583 1.393549 48 6 0 -5.087838 0.144760 0.212714 49 6 0 -3.761103 0.437553 -0.085392 50 1 0 -3.521285 0.953949 -1.006786 51 1 0 -5.869369 0.434538 -0.478838 52 1 0 -6.441908 -0.752469 1.620104 53 1 0 -4.645992 -1.386132 3.207286 54 1 0 -2.293860 -0.815092 2.704370 55 8 0 -0.763514 1.184296 1.449893 56 1 0 0.798969 0.349224 -1.944077 57 8 0 2.866388 -0.140334 -0.865209 58 1 0 0.981595 0.520268 1.560060 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1558489 0.1455868 0.1098269 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2947.4989465645 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 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= 58. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.01D-06 NBF= 978 NBsUse= 973 1.00D-06 EigRej= 8.69D-07 NBFU= 973 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269281/Gau-39966.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999517 -0.008057 -0.004089 0.029737 Ang= -3.56 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 48072027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2736. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3685 3422. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1487. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3804 51. Error on total polarization charges = 0.02348 SCF Done: E(RB3LYP) = -1267.99972140 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000229189 0.000032141 -0.000107765 2 6 0.000012021 0.000210003 0.000024466 3 1 0.000046108 0.000037277 0.000094433 4 1 -0.000063673 0.000045325 -0.000024788 5 1 -0.000108310 -0.000150683 0.000186707 6 6 0.000147111 -0.000054981 0.000095130 7 1 -0.000052798 -0.000085479 0.000056062 8 1 -0.000015970 0.000062133 0.000000583 9 1 -0.000057386 -0.000010671 -0.000130431 10 6 -0.000089671 -0.000008191 -0.000128438 11 1 -0.000024955 0.000050081 -0.000068401 12 1 0.000028370 0.000094465 0.000047519 13 1 0.000229862 0.000060672 0.000032534 14 7 -0.000421815 -0.000075589 -0.000392959 15 6 0.000877312 -0.000453756 0.001662243 16 6 0.000427191 0.000424935 -0.000362220 17 6 -0.000173556 0.000403976 -0.000253761 18 6 -0.000092238 -0.000383881 -0.000125708 19 6 0.000080254 -0.000397027 0.000185915 20 6 0.000118408 0.000218143 -0.000195818 21 6 0.000047988 0.000104355 -0.000138732 22 6 -0.000229972 -0.000406218 0.000316892 23 1 -0.000096437 0.000305003 0.000144382 24 1 0.000000262 0.000093250 0.000015062 25 1 -0.000081140 0.000005219 -0.000097950 26 1 0.000052839 -0.000056376 0.000012786 27 1 0.000118984 -0.000157920 0.000017867 28 7 0.000521174 0.000165612 0.000551268 29 6 0.000251927 0.000152934 -0.000139422 30 6 -0.000231774 0.000249339 -0.000471192 31 6 -0.000233115 -0.000016867 0.000022918 32 6 -0.000207064 0.000031488 0.000058119 33 6 0.000052377 0.000072463 0.000225133 34 6 0.000136260 -0.000006922 0.000168532 35 6 0.000188719 -0.000265586 -0.000332268 36 1 0.000099538 0.000050426 -0.000153341 37 1 0.000106230 0.000014852 0.000058715 38 1 0.000015221 0.000031975 0.000076810 39 1 -0.000067484 0.000033200 0.000044525 40 1 -0.000048201 0.000124202 -0.000097343 41 1 0.000283825 0.000196346 0.000176452 42 1 0.000178913 -0.000242250 0.000248673 43 6 -0.001541701 0.000290386 0.000322532 44 6 -0.000386957 -0.000293486 -0.000301307 45 6 0.000042567 0.000128805 -0.000033109 46 6 -0.000108319 -0.000008016 0.000064155 47 6 -0.000119739 -0.000121554 0.000017627 48 6 0.000165232 -0.000065936 -0.000116310 49 6 0.000001371 -0.000161353 -0.000225929 50 1 0.000096242 0.000097806 -0.000032824 51 1 0.000033293 -0.000087293 -0.000012057 52 1 -0.000031292 -0.000078254 0.000032655 53 1 -0.000078537 -0.000008270 0.000023617 54 1 -0.000025752 0.000083485 0.000039218 55 8 0.000875085 -0.000047520 -0.000339341 56 1 -0.000115041 0.000195907 -0.000114063 57 8 -0.000309075 -0.000313776 -0.000642431 58 1 0.000006481 -0.000108352 0.000014376 ------------------------------------------------------------------- Cartesian Forces: Max 0.001662243 RMS 0.000271028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001736737 RMS 0.000256614 Search for a local minimum. Step number 9 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -2.67D-04 DEPred=-3.06D-04 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 1.2000D+00 4.2575D-01 Trust test= 8.71D-01 RLast= 1.42D-01 DXMaxT set to 7.14D-01 ITU= 1 0 0 1 -1 1 1 0 0 Eigenvalues --- 0.00195 0.00348 0.00362 0.00403 0.00602 Eigenvalues --- 0.00638 0.00826 0.00852 0.00901 0.01248 Eigenvalues --- 0.01484 0.01530 0.01708 0.01753 0.01834 Eigenvalues --- 0.02017 0.02220 0.02246 0.02256 0.02266 Eigenvalues --- 0.02267 0.02269 0.02278 0.02286 0.02287 Eigenvalues --- 0.02287 0.02294 0.02294 0.02297 0.02298 Eigenvalues --- 0.02299 0.02300 0.02302 0.02305 0.02305 Eigenvalues --- 0.02308 0.02308 0.02313 0.02315 0.02327 Eigenvalues --- 0.02934 0.03839 0.04540 0.04682 0.05093 Eigenvalues --- 0.05261 0.05445 0.05533 0.05542 0.05553 Eigenvalues --- 0.05681 0.05688 0.05700 0.06019 0.06601 Eigenvalues --- 0.06893 0.07273 0.10304 0.13435 0.14930 Eigenvalues --- 0.15280 0.15879 0.15944 0.15993 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16008 0.16010 0.16030 Eigenvalues --- 0.16090 0.21284 0.21771 0.21936 0.21995 Eigenvalues --- 0.21998 0.22000 0.22003 0.22008 0.22051 Eigenvalues --- 0.22971 0.23438 0.23627 0.23796 0.24423 Eigenvalues --- 0.24669 0.24980 0.25048 0.25229 0.25666 Eigenvalues --- 0.27302 0.27898 0.29221 0.29323 0.29666 Eigenvalues --- 0.30951 0.31630 0.33054 0.33864 0.34192 Eigenvalues --- 0.34275 0.34742 0.35005 0.35057 0.35075 Eigenvalues --- 0.35136 0.35178 0.35189 0.35200 0.35239 Eigenvalues --- 0.35394 0.35793 0.35889 0.35905 0.35929 Eigenvalues --- 0.35940 0.35962 0.35965 0.35979 0.35994 Eigenvalues --- 0.36001 0.36008 0.36013 0.36017 0.36074 Eigenvalues --- 0.36305 0.36506 0.36911 0.39365 0.43260 Eigenvalues --- 0.43500 0.43512 0.43566 0.43619 0.43913 Eigenvalues --- 0.44692 0.47240 0.47452 0.47788 0.47824 Eigenvalues --- 0.47901 0.48035 0.48284 0.48317 0.48413 Eigenvalues --- 0.48445 0.48546 0.48667 0.54550 0.56056 Eigenvalues --- 0.58081 0.91224 0.95142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-1.74458347D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.38671 0.01759 -0.22911 -0.17519 Iteration 1 RMS(Cart)= 0.05804017 RMS(Int)= 0.00075193 Iteration 2 RMS(Cart)= 0.00142849 RMS(Int)= 0.00001416 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00001415 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90116 0.00028 -0.00037 0.00076 0.00039 2.90155 R2 2.89910 -0.00001 0.00018 -0.00017 0.00002 2.89912 R3 2.90359 0.00026 0.00001 0.00092 0.00093 2.90452 R4 2.80499 0.00034 0.00002 0.00077 0.00079 2.80578 R5 2.05763 0.00007 -0.00014 0.00033 0.00019 2.05781 R6 2.06389 0.00006 -0.00012 0.00010 -0.00002 2.06387 R7 2.06255 0.00025 -0.00035 0.00064 0.00029 2.06284 R8 2.06439 0.00011 -0.00012 0.00030 0.00018 2.06456 R9 2.06117 0.00006 -0.00017 0.00013 -0.00004 2.06114 R10 2.06485 0.00014 -0.00007 0.00037 0.00030 2.06515 R11 2.06414 0.00006 -0.00002 0.00012 0.00010 2.06424 R12 2.06390 0.00008 -0.00014 0.00018 0.00004 2.06394 R13 2.05796 0.00024 -0.00007 0.00069 0.00062 2.05859 R14 2.53145 0.00063 -0.00010 0.00136 0.00126 2.53271 R15 1.92394 0.00006 0.00036 -0.00006 0.00030 1.92424 R16 2.93784 -0.00035 -0.00054 -0.00042 -0.00096 2.93688 R17 2.32991 -0.00065 0.00045 -0.00108 -0.00063 2.32928 R18 2.89331 0.00007 0.00182 -0.00032 0.00149 2.89480 R19 2.80506 -0.00028 0.00130 -0.00062 0.00068 2.80574 R20 2.05970 -0.00017 -0.00027 -0.00036 -0.00063 2.05907 R21 2.64009 0.00055 0.00043 0.00104 0.00146 2.64155 R22 2.63528 -0.00025 0.00011 -0.00077 -0.00066 2.63462 R23 2.62655 0.00005 -0.00023 -0.00003 -0.00026 2.62629 R24 2.04698 0.00015 0.00023 0.00057 0.00080 2.04778 R25 2.63045 0.00050 -0.00031 0.00108 0.00077 2.63123 R26 2.04752 0.00006 -0.00004 0.00013 0.00009 2.04762 R27 2.62640 0.00025 -0.00029 0.00060 0.00031 2.62670 R28 2.04703 0.00008 -0.00003 0.00018 0.00016 2.04719 R29 2.63212 0.00022 -0.00005 0.00023 0.00018 2.63230 R30 2.04744 0.00007 -0.00006 0.00014 0.00008 2.04752 R31 2.04398 0.00035 -0.00064 0.00098 0.00034 2.04432 R32 2.79385 -0.00009 -0.00039 -0.00052 -0.00091 2.79293 R33 2.56737 0.00124 -0.00132 0.00225 0.00092 2.56829 R34 2.86547 -0.00019 0.00010 -0.00085 -0.00075 2.86472 R35 2.05202 -0.00029 0.00033 -0.00040 -0.00007 2.05195 R36 2.06347 0.00016 0.00033 0.00052 0.00085 2.06432 R37 2.64011 0.00034 -0.00015 0.00060 0.00045 2.64056 R38 2.63472 0.00018 -0.00031 0.00028 -0.00003 2.63469 R39 2.62562 0.00027 -0.00028 0.00054 0.00027 2.62589 R40 2.04860 0.00006 -0.00014 0.00012 -0.00002 2.04858 R41 2.63310 0.00036 -0.00014 0.00067 0.00053 2.63363 R42 2.04731 0.00009 -0.00007 0.00021 0.00014 2.04745 R43 2.62696 0.00031 -0.00022 0.00064 0.00043 2.62739 R44 2.04720 0.00008 -0.00006 0.00021 0.00015 2.04735 R45 2.63193 0.00037 -0.00012 0.00062 0.00051 2.63244 R46 2.04717 0.00012 -0.00009 0.00031 0.00022 2.04739 R47 2.04919 0.00014 0.00002 0.00036 0.00039 2.04958 R48 2.83891 0.00053 -0.00083 0.00134 0.00051 2.83941 R49 2.34010 -0.00026 0.00079 -0.00061 0.00019 2.34028 R50 2.63911 0.00007 0.00025 0.00007 0.00032 2.63943 R51 2.63855 0.00026 -0.00016 0.00022 0.00006 2.63861 R52 2.62606 0.00025 -0.00031 0.00046 0.00015 2.62621 R53 2.04632 0.00009 -0.00011 0.00027 0.00016 2.04648 R54 2.63132 0.00025 0.00004 0.00046 0.00051 2.63183 R55 2.04679 0.00008 -0.00006 0.00021 0.00015 2.04693 R56 2.62955 0.00028 -0.00020 0.00059 0.00040 2.62994 R57 2.04689 0.00009 -0.00004 0.00022 0.00018 2.04707 R58 2.62857 0.00015 -0.00005 0.00022 0.00017 2.62873 R59 2.04668 0.00009 -0.00007 0.00023 0.00017 2.04684 R60 2.04680 0.00010 0.00001 0.00033 0.00034 2.04713 A1 1.91442 -0.00011 0.00039 -0.00080 -0.00042 1.91400 A2 1.93189 -0.00007 -0.00017 -0.00062 -0.00079 1.93110 A3 1.92381 0.00022 -0.00049 0.00214 0.00164 1.92545 A4 1.91383 0.00014 0.00053 0.00031 0.00084 1.91467 A5 1.85129 -0.00009 -0.00016 -0.00055 -0.00071 1.85058 A6 1.92695 -0.00008 -0.00007 -0.00047 -0.00055 1.92640 A7 1.93806 0.00013 0.00020 0.00109 0.00129 1.93936 A8 1.91463 -0.00012 -0.00023 -0.00115 -0.00138 1.91325 A9 1.92958 0.00009 -0.00013 0.00060 0.00047 1.93004 A10 1.89470 -0.00001 0.00002 -0.00018 -0.00016 1.89454 A11 1.89565 -0.00006 -0.00011 -0.00006 -0.00018 1.89547 A12 1.89019 -0.00002 0.00026 -0.00034 -0.00008 1.89012 A13 1.93795 0.00002 -0.00015 0.00011 -0.00004 1.93791 A14 1.91833 -0.00003 0.00007 -0.00038 -0.00031 1.91802 A15 1.93845 0.00005 -0.00021 0.00043 0.00022 1.93867 A16 1.88770 0.00001 0.00027 0.00006 0.00033 1.88803 A17 1.89362 -0.00002 -0.00014 -0.00000 -0.00015 1.89348 A18 1.88625 -0.00002 0.00019 -0.00023 -0.00005 1.88621 A19 1.93042 0.00006 0.00011 0.00069 0.00080 1.93122 A20 1.91610 0.00003 0.00011 -0.00003 0.00008 1.91618 A21 1.93729 0.00002 -0.00030 0.00002 -0.00028 1.93701 A22 1.88684 -0.00003 -0.00022 -0.00012 -0.00034 1.88649 A23 1.89776 -0.00003 -0.00001 -0.00005 -0.00006 1.89770 A24 1.89431 -0.00005 0.00032 -0.00054 -0.00022 1.89409 A25 2.21089 0.00035 0.00035 0.00129 0.00159 2.21248 A26 2.05884 -0.00012 -0.00054 -0.00107 -0.00166 2.05718 A27 2.00929 -0.00023 -0.00043 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-0.00129 -0.07858 D126 0.02425 0.00004 -0.00059 0.00062 0.00004 0.02428 D127 -3.11919 0.00002 -0.00044 0.00028 -0.00016 -3.11936 D128 -3.04229 0.00003 -0.00111 0.00267 0.00156 -3.04073 D129 0.08332 0.00004 -0.00209 0.00224 0.00015 0.08347 D130 -0.00403 -0.00003 0.00071 -0.00022 0.00049 -0.00354 D131 3.12158 -0.00003 -0.00028 -0.00065 -0.00092 3.12066 D132 -0.02522 -0.00003 0.00028 -0.00040 -0.00012 -0.02534 D133 3.12427 -0.00002 0.00017 -0.00021 -0.00004 3.12423 D134 3.11823 -0.00000 0.00014 -0.00005 0.00008 3.11832 D135 -0.01546 0.00000 0.00003 0.00013 0.00016 -0.01530 D136 0.00582 -0.00000 -0.00008 -0.00023 -0.00032 0.00550 D137 -3.13065 -0.00001 0.00004 -0.00063 -0.00059 -3.13125 D138 3.13948 -0.00001 0.00003 -0.00041 -0.00039 3.13909 D139 0.00301 -0.00001 0.00015 -0.00081 -0.00067 0.00234 D140 0.01440 0.00002 0.00020 0.00064 0.00084 0.01524 D141 -3.12753 0.00000 0.00003 0.00004 0.00008 -3.12746 D142 -3.13232 0.00002 0.00008 0.00104 0.00112 -3.13120 D143 0.00894 0.00001 -0.00009 0.00044 0.00035 0.00929 D144 -0.01526 -0.00000 -0.00051 -0.00042 -0.00093 -0.01619 D145 -3.14097 -0.00000 0.00046 0.00003 0.00049 -3.14047 D146 3.12667 0.00001 -0.00035 0.00018 -0.00017 3.12650 D147 0.00096 0.00001 0.00063 0.00063 0.00125 0.00222 Item Value Threshold Converged? Maximum Force 0.001737 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.302522 0.001800 NO RMS Displacement 0.057971 0.001200 NO Predicted change in Energy=-8.834128D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 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 2.917977 0.049794 2.093765 2 6 0 3.471121 -1.360790 1.845095 3 1 0 3.884347 -1.448859 0.841452 4 1 0 4.261938 -1.577089 2.566635 5 1 0 2.684435 -2.108089 1.964595 6 6 0 2.322676 0.129429 3.505461 7 1 0 1.526836 -0.607313 3.637565 8 1 0 3.097465 -0.070045 4.246780 9 1 0 1.911847 1.122584 3.703302 10 6 0 4.027623 1.102022 1.939213 11 1 0 3.638721 2.103721 2.135645 12 1 0 4.828375 0.902803 2.654744 13 1 0 4.448099 1.080828 0.934499 14 7 0 1.799594 0.337019 1.160376 15 6 0 1.857622 0.359073 -0.178439 16 6 0 0.548715 0.726160 -0.931654 17 6 0 0.321653 2.235242 -1.064769 18 6 0 -0.784350 2.689034 -1.789207 19 6 0 -1.000142 4.047448 -1.988238 20 6 0 -0.103830 4.980661 -1.473965 21 6 0 1.007140 4.539367 -0.764682 22 6 0 1.218083 3.177428 -0.562335 23 1 0 2.089202 2.860417 -0.004692 24 1 0 1.714283 5.254331 -0.361253 25 1 0 -0.268955 6.040061 -1.628884 26 1 0 -1.866352 4.376209 -2.550095 27 1 0 -1.487959 1.976831 -2.203913 28 7 0 -0.676946 -0.006986 -0.525832 29 6 0 -1.079254 -1.113050 -1.419772 30 6 0 -0.065004 -2.235733 -1.514485 31 6 0 0.280731 -2.985359 -0.387079 32 6 0 1.172286 -4.046223 -0.489936 33 6 0 1.731049 -4.374313 -1.723798 34 6 0 1.390629 -3.636049 -2.851700 35 6 0 0.498211 -2.571773 -2.744815 36 1 0 0.234028 -2.001790 -3.628931 37 1 0 1.820512 -3.883366 -3.814955 38 1 0 2.427473 -5.200460 -1.802850 39 1 0 1.430537 -4.620041 0.392069 40 1 0 -0.150449 -2.741192 0.577111 41 1 0 -2.019666 -1.510971 -1.050522 42 1 0 -1.264704 -0.707116 -2.416841 43 6 0 -1.363735 0.344941 0.592905 44 6 0 -2.751358 -0.183934 0.821943 45 6 0 -3.027339 -0.824224 2.032194 46 6 0 -4.319132 -1.246907 2.321945 47 6 0 -5.351500 -1.006628 1.418559 48 6 0 -5.085873 -0.348021 0.221679 49 6 0 -3.789121 0.054010 -0.081422 50 1 0 -3.591501 0.567023 -1.014854 51 1 0 -5.887310 -0.146913 -0.478644 52 1 0 -6.360130 -1.327665 1.648889 53 1 0 -4.521559 -1.757090 3.255776 54 1 0 -2.227083 -0.990751 2.742574 55 8 0 -0.886246 1.124728 1.428149 56 1 0 0.755239 0.360350 -1.937033 57 8 0 2.867625 0.136747 -0.849090 58 1 0 0.913500 0.641915 1.558786 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1558226 0.1441671 0.1101444 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2946.2642338825 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 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= 58. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.00D-06 NBF= 978 NBsUse= 973 1.00D-06 EigRej= 8.87D-07 NBFU= 973 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269281/Gau-39966.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998420 0.010431 0.000042 -0.055209 Ang= 6.44 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= 47832147. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2208. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3458 3414. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2949 576. Error on total polarization charges = 0.02373 SCF Done: E(RB3LYP) = -1267.99972216 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089910 -0.000119479 -0.000137554 2 6 0.000004110 0.000109916 -0.000037037 3 1 0.000061357 -0.000048472 -0.000020545 4 1 -0.000054909 0.000039622 0.000045579 5 1 -0.000066456 -0.000075699 0.000095927 6 6 0.000144706 0.000010696 0.000015583 7 1 -0.000030043 -0.000014407 0.000040541 8 1 -0.000074326 0.000055392 0.000017320 9 1 -0.000050771 0.000047301 -0.000030785 10 6 -0.000017045 -0.000079486 -0.000015877 11 1 -0.000038951 -0.000002185 -0.000027007 12 1 0.000018840 0.000090160 0.000032065 13 1 -0.000015546 0.000060762 -0.000046072 14 7 -0.000254946 0.000072630 0.000041904 15 6 0.000758906 0.000001956 -0.000045880 16 6 0.000262466 0.000096795 -0.000453863 17 6 -0.000071167 0.000027798 -0.000005079 18 6 -0.000019032 -0.000278974 0.000159292 19 6 -0.000010925 -0.000074180 0.000118772 20 6 0.000081591 0.000205381 -0.000127269 21 6 0.000023973 -0.000055095 -0.000229455 22 6 -0.000029994 -0.000157768 0.000535090 23 1 -0.000145915 0.000139564 0.000152194 24 1 -0.000002593 0.000041005 -0.000009169 25 1 -0.000036302 0.000001810 -0.000038399 26 1 0.000010048 -0.000014324 0.000002835 27 1 0.000049310 0.000129597 -0.000019490 28 7 0.000189441 0.000134806 0.000768454 29 6 -0.000148221 0.000121983 -0.000612319 30 6 -0.000512684 -0.000054406 -0.000067253 31 6 -0.000030701 -0.000173627 0.000092667 32 6 -0.000001151 0.000144940 -0.000043300 33 6 -0.000008897 0.000025073 0.000053491 34 6 0.000141746 0.000133597 0.000000762 35 6 0.000103715 -0.000185669 0.000065714 36 1 -0.000015706 0.000090700 -0.000051501 37 1 0.000031777 0.000008059 0.000048127 38 1 0.000013151 -0.000054682 0.000057159 39 1 -0.000019131 0.000030766 0.000011375 40 1 0.000005057 -0.000058943 -0.000131927 41 1 -0.000079220 -0.000268562 -0.000041630 42 1 -0.000146398 -0.000193720 0.000119394 43 6 0.000220511 -0.000307714 -0.001528286 44 6 -0.000483648 0.000172240 0.000819420 45 6 0.000118261 0.000048402 -0.000005131 46 6 -0.000052017 -0.000047481 0.000011866 47 6 -0.000031621 -0.000032729 -0.000011835 48 6 0.000006097 -0.000031748 0.000045852 49 6 0.000374602 0.000264404 -0.000148199 50 1 0.000025109 0.000026308 0.000097747 51 1 -0.000001137 -0.000031178 -0.000010064 52 1 -0.000005802 -0.000024377 0.000001784 53 1 -0.000030683 -0.000006239 0.000012239 54 1 -0.000071814 0.000005298 0.000067266 55 8 -0.000030620 -0.000108609 0.000449299 56 1 0.000082105 0.000300940 -0.000036107 57 8 -0.000363139 -0.000140716 -0.000109357 58 1 0.000134721 0.000002567 0.000060668 ------------------------------------------------------------------- Cartesian Forces: Max 0.001528286 RMS 0.000209104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001464258 RMS 0.000188668 Search for a local minimum. Step number 10 out of a maximum of 319 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 7 8 9 10 DE= -7.66D-07 DEPred=-8.83D-05 R= 8.67D-03 Trust test= 8.67D-03 RLast= 1.79D-01 DXMaxT set to 3.57D-01 ITU= -1 1 0 0 1 -1 1 1 0 0 Eigenvalues --- 0.00171 0.00346 0.00362 0.00403 0.00613 Eigenvalues --- 0.00643 0.00834 0.00858 0.00983 0.01187 Eigenvalues --- 0.01524 0.01540 0.01718 0.01759 0.01837 Eigenvalues --- 0.02208 0.02223 0.02254 0.02261 0.02266 Eigenvalues --- 0.02267 0.02275 0.02285 0.02286 0.02287 Eigenvalues --- 0.02294 0.02294 0.02296 0.02297 0.02299 Eigenvalues --- 0.02300 0.02302 0.02305 0.02305 0.02308 Eigenvalues --- 0.02308 0.02312 0.02314 0.02321 0.02451 Eigenvalues --- 0.02908 0.04032 0.04469 0.04659 0.05045 Eigenvalues --- 0.05256 0.05530 0.05534 0.05539 0.05618 Eigenvalues --- 0.05683 0.05686 0.05708 0.06025 0.06601 Eigenvalues --- 0.07199 0.07306 0.10275 0.13436 0.14949 Eigenvalues --- 0.15333 0.15864 0.15928 0.15994 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16005 0.16009 0.16021 0.16048 Eigenvalues --- 0.16131 0.21042 0.21766 0.21985 0.21995 Eigenvalues --- 0.21999 0.22000 0.22004 0.22031 0.22073 Eigenvalues --- 0.23272 0.23432 0.23620 0.23996 0.24206 Eigenvalues --- 0.24884 0.24974 0.25025 0.25174 0.26108 Eigenvalues --- 0.27259 0.28300 0.29200 0.29358 0.29667 Eigenvalues --- 0.30849 0.31625 0.33101 0.33868 0.34200 Eigenvalues --- 0.34508 0.34922 0.35027 0.35061 0.35079 Eigenvalues --- 0.35149 0.35184 0.35196 0.35200 0.35240 Eigenvalues --- 0.35588 0.35818 0.35899 0.35911 0.35940 Eigenvalues --- 0.35959 0.35965 0.35972 0.35987 0.35999 Eigenvalues --- 0.36007 0.36012 0.36017 0.36034 0.36079 Eigenvalues --- 0.36372 0.36514 0.37048 0.40093 0.43260 Eigenvalues --- 0.43506 0.43525 0.43566 0.43632 0.43933 Eigenvalues --- 0.44883 0.47423 0.47543 0.47763 0.47811 Eigenvalues --- 0.47931 0.48080 0.48281 0.48413 0.48436 Eigenvalues --- 0.48543 0.48597 0.48689 0.55140 0.57752 Eigenvalues --- 0.59204 0.90963 0.95010 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-5.54744293D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82406 0.41885 -0.15109 -0.02317 -0.06865 Iteration 1 RMS(Cart)= 0.01558676 RMS(Int)= 0.00002855 Iteration 2 RMS(Cart)= 0.00007171 RMS(Int)= 0.00000461 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90155 0.00008 -0.00028 0.00062 0.00035 2.90189 R2 2.89912 -0.00001 -0.00012 0.00014 0.00002 2.89914 R3 2.90452 0.00006 -0.00007 0.00040 0.00032 2.90484 R4 2.80578 0.00006 -0.00062 0.00087 0.00025 2.80603 R5 2.05781 0.00005 -0.00006 0.00020 0.00015 2.05796 R6 2.06387 0.00007 -0.00019 0.00033 0.00014 2.06401 R7 2.06284 0.00013 -0.00022 0.00058 0.00036 2.06320 R8 2.06456 0.00004 -0.00014 0.00030 0.00015 2.06472 R9 2.06114 0.00009 -0.00015 0.00032 0.00017 2.06130 R10 2.06515 0.00003 -0.00013 0.00027 0.00013 2.06528 R11 2.06424 0.00003 -0.00012 0.00021 0.00009 2.06434 R12 2.06394 0.00007 -0.00019 0.00034 0.00015 2.06409 R13 2.05859 -0.00002 -0.00007 0.00019 0.00012 2.05871 R14 2.53271 0.00018 0.00002 0.00042 0.00044 2.53315 R15 1.92424 -0.00010 -0.00003 -0.00015 -0.00018 1.92406 R16 2.93688 -0.00011 0.00054 -0.00089 -0.00035 2.93653 R17 2.32928 -0.00038 -0.00038 0.00007 -0.00031 2.32897 R18 2.89480 -0.00055 0.00070 -0.00109 -0.00038 2.89442 R19 2.80574 0.00053 0.00002 0.00060 0.00063 2.80637 R20 2.05907 0.00003 0.00012 -0.00019 -0.00007 2.05900 R21 2.64155 -0.00001 -0.00013 0.00033 0.00020 2.64175 R22 2.63462 -0.00031 0.00004 -0.00038 -0.00034 2.63428 R23 2.62629 0.00006 -0.00025 0.00038 0.00013 2.62642 R24 2.04778 -0.00011 -0.00005 -0.00005 -0.00010 2.04769 R25 2.63123 0.00030 -0.00036 0.00088 0.00052 2.63174 R26 2.04762 0.00001 -0.00008 0.00015 0.00007 2.04769 R27 2.62670 0.00003 -0.00024 0.00039 0.00015 2.62685 R28 2.04719 0.00003 -0.00009 0.00018 0.00010 2.04729 R29 2.63230 0.00023 -0.00028 0.00062 0.00034 2.63264 R30 2.04752 0.00004 -0.00010 0.00020 0.00011 2.04763 R31 2.04432 0.00023 -0.00035 0.00079 0.00044 2.04477 R32 2.79293 -0.00043 -0.00066 -0.00002 -0.00068 2.79225 R33 2.56829 0.00006 -0.00036 0.00097 0.00061 2.56890 R34 2.86472 -0.00004 -0.00007 -0.00011 -0.00018 2.86454 R35 2.05195 0.00025 0.00039 -0.00018 0.00021 2.05217 R36 2.06432 -0.00010 0.00010 -0.00020 -0.00010 2.06422 R37 2.64056 -0.00007 -0.00022 0.00031 0.00009 2.64066 R38 2.63469 0.00019 -0.00030 0.00059 0.00030 2.63499 R39 2.62589 0.00013 -0.00024 0.00051 0.00027 2.62616 R40 2.04858 0.00005 -0.00011 0.00023 0.00012 2.04871 R41 2.63363 0.00013 -0.00028 0.00059 0.00031 2.63394 R42 2.04745 0.00003 -0.00009 0.00020 0.00010 2.04755 R43 2.62739 0.00009 -0.00020 0.00046 0.00026 2.62765 R44 2.04735 0.00003 -0.00010 0.00019 0.00009 2.04744 R45 2.63244 0.00014 -0.00033 0.00064 0.00032 2.63275 R46 2.04739 0.00005 -0.00013 0.00028 0.00015 2.04754 R47 2.04958 -0.00002 -0.00011 0.00018 0.00006 2.04964 R48 2.83941 -0.00010 -0.00045 0.00069 0.00023 2.83965 R49 2.34028 -0.00033 -0.00024 -0.00003 -0.00027 2.34002 R50 2.63943 0.00001 -0.00014 0.00019 0.00005 2.63948 R51 2.63861 -0.00004 -0.00024 0.00031 0.00007 2.63869 R52 2.62621 0.00012 -0.00023 0.00049 0.00026 2.62646 R53 2.04648 0.00005 -0.00007 0.00022 0.00014 2.04662 R54 2.63183 0.00008 -0.00020 0.00040 0.00021 2.63203 R55 2.04693 0.00003 -0.00010 0.00020 0.00010 2.04704 R56 2.62994 0.00008 -0.00019 0.00042 0.00023 2.63017 R57 2.04707 0.00002 -0.00010 0.00019 0.00009 2.04716 R58 2.62873 0.00009 -0.00022 0.00039 0.00017 2.62890 R59 2.04684 0.00003 -0.00010 0.00020 0.00010 2.04694 R60 2.04713 -0.00001 -0.00005 0.00009 0.00004 2.04718 A1 1.91400 -0.00004 0.00041 -0.00080 -0.00039 1.91361 A2 1.93110 0.00007 -0.00025 0.00031 0.00005 1.93115 A3 1.92545 -0.00005 -0.00040 0.00054 0.00014 1.92559 A4 1.91467 -0.00008 0.00031 -0.00058 -0.00027 1.91440 A5 1.85058 0.00010 0.00020 0.00020 0.00040 1.85098 A6 1.92640 0.00000 -0.00024 0.00031 0.00007 1.92647 A7 1.93936 -0.00007 -0.00024 0.00025 0.00000 1.93936 A8 1.91325 0.00004 0.00004 -0.00009 -0.00005 1.91320 A9 1.93004 0.00004 -0.00011 0.00033 0.00022 1.93026 A10 1.89454 0.00003 0.00017 -0.00003 0.00015 1.89468 A11 1.89547 0.00000 -0.00013 0.00007 -0.00007 1.89541 A12 1.89012 -0.00004 0.00029 -0.00055 -0.00026 1.88986 A13 1.93791 -0.00000 -0.00016 0.00024 0.00009 1.93799 A14 1.91802 0.00002 0.00001 -0.00009 -0.00008 1.91793 A15 1.93867 0.00006 -0.00012 0.00048 0.00035 1.93902 A16 1.88803 -0.00003 0.00015 -0.00036 -0.00021 1.88782 A17 1.89348 -0.00000 -0.00005 0.00016 0.00011 1.89359 A18 1.88621 -0.00005 0.00019 -0.00047 -0.00028 1.88592 A19 1.93122 -0.00004 0.00001 -0.00001 0.00000 1.93122 A20 1.91618 0.00003 0.00007 -0.00005 0.00003 1.91621 A21 1.93701 0.00011 -0.00036 0.00082 0.00046 1.93747 A22 1.88649 -0.00001 0.00007 -0.00017 -0.00011 1.88639 A23 1.89770 -0.00002 0.00006 -0.00009 -0.00003 1.89767 A24 1.89409 -0.00008 0.00016 -0.00054 -0.00038 1.89371 A25 2.21248 -0.00010 -0.00021 0.00024 0.00002 2.21250 A26 2.05718 0.00014 -0.00031 0.00053 0.00021 2.05739 A27 2.00821 -0.00004 0.00057 -0.00081 -0.00025 2.00795 A28 2.03930 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-0.00074 0.02354 D127 -3.11936 -0.00004 -0.00026 -0.00073 -0.00099 -3.12034 D128 -3.04073 -0.00007 -0.00077 0.00018 -0.00059 -3.04132 D129 0.08347 -0.00002 -0.00092 0.00137 0.00044 0.08391 D130 -0.00354 0.00003 0.00065 -0.00005 0.00060 -0.00294 D131 3.12066 0.00008 0.00050 0.00113 0.00163 3.12229 D132 -0.02534 0.00001 0.00057 -0.00023 0.00033 -0.02500 D133 3.12423 0.00001 0.00051 -0.00042 0.00009 3.12432 D134 3.11832 0.00002 -0.00001 0.00059 0.00058 3.11890 D135 -0.01530 0.00001 -0.00006 0.00040 0.00034 -0.01496 D136 0.00550 0.00002 -0.00011 0.00034 0.00023 0.00573 D137 -3.13125 -0.00001 -0.00024 -0.00013 -0.00036 -3.13161 D138 3.13909 0.00002 -0.00005 0.00053 0.00048 3.13957 D139 0.00234 -0.00000 -0.00018 0.00006 -0.00012 0.00222 D140 0.01524 -0.00002 -0.00007 -0.00030 -0.00038 0.01486 D141 -3.12746 -0.00003 -0.00019 -0.00040 -0.00058 -3.12804 D142 -3.13120 0.00000 0.00005 0.00016 0.00022 -3.13098 D143 0.00929 -0.00000 -0.00006 0.00007 0.00001 0.00930 D144 -0.01619 -0.00000 -0.00020 0.00016 -0.00004 -0.01623 D145 -3.14047 -0.00006 -0.00005 -0.00102 -0.00107 -3.14154 D146 3.12650 0.00001 -0.00009 0.00025 0.00016 3.12667 D147 0.00222 -0.00005 0.00006 -0.00093 -0.00087 0.00135 Item Value Threshold Converged? Maximum Force 0.001464 0.000450 NO RMS Force 0.000189 0.000300 YES Maximum Displacement 0.065210 0.001800 NO RMS Displacement 0.015605 0.001200 NO Predicted change in Energy=-2.702999D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 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 2.913329 -0.047385 2.086578 2 6 0 3.436448 -1.466049 1.818527 3 1 0 3.848225 -1.549062 0.813774 4 1 0 4.222060 -1.709128 2.537336 5 1 0 2.633975 -2.198288 1.927574 6 6 0 2.317261 0.024261 3.498390 7 1 0 1.504934 -0.696530 3.618241 8 1 0 3.086079 -0.203783 4.237815 9 1 0 1.928479 1.023291 3.711042 10 6 0 4.045970 0.982819 1.949776 11 1 0 3.679340 1.989243 2.164324 12 1 0 4.842493 0.753370 2.661081 13 1 0 4.465934 0.970401 0.944632 14 7 0 1.803422 0.277685 1.155276 15 6 0 1.864196 0.315353 -0.183301 16 6 0 0.566654 0.726151 -0.933221 17 6 0 0.383040 2.242132 -1.051839 18 6 0 -0.703781 2.735608 -1.779560 19 6 0 -0.877554 4.101883 -1.965983 20 6 0 0.042245 5.002936 -1.435350 21 6 0 1.134353 4.521554 -0.722701 22 6 0 1.303397 3.151736 -0.533381 23 1 0 2.160632 2.802893 0.027221 24 1 0 1.859426 5.210935 -0.306619 25 1 0 -0.090547 6.068404 -1.579745 26 1 0 -1.729240 4.461936 -2.530924 27 1 0 -1.424173 2.048790 -2.207908 28 7 0 -0.679020 0.023668 -0.532918 29 6 0 -1.110057 -1.067686 -1.430942 30 6 0 -0.128478 -2.219098 -1.523412 31 6 0 0.188330 -2.982516 -0.396699 32 6 0 1.049545 -4.068465 -0.498180 33 6 0 1.605290 -4.408940 -1.730233 34 6 0 1.293626 -3.656858 -2.857487 35 6 0 0.432170 -2.567040 -2.751785 36 1 0 0.191020 -1.985544 -3.635026 37 1 0 1.721818 -3.913444 -3.819157 38 1 0 2.277120 -5.255349 -1.808439 39 1 0 1.285879 -4.652584 0.383273 40 1 0 -0.241140 -2.728524 0.565786 41 1 0 -2.062931 -1.439093 -1.065708 42 1 0 -1.281209 -0.655370 -2.427891 43 6 0 -1.357245 0.386123 0.588069 44 6 0 -2.753643 -0.119328 0.817490 45 6 0 -3.039056 -0.764559 2.022951 46 6 0 -4.338118 -1.165604 2.311608 47 6 0 -5.367433 -0.898884 1.411998 48 6 0 -5.091645 -0.235798 0.219755 49 6 0 -3.788126 0.144786 -0.082417 50 1 0 -3.582143 0.660563 -1.012538 51 1 0 -5.890411 -0.014710 -0.477671 52 1 0 -6.381447 -1.203357 1.641416 53 1 0 -4.548415 -1.679750 3.241579 54 1 0 -2.240809 -0.952223 2.730433 55 8 0 -0.859344 1.144924 1.430482 56 1 0 0.764652 0.364283 -1.941697 57 8 0 2.869492 0.076582 -0.855065 58 1 0 0.924084 0.598325 1.556046 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1557561 0.1446766 0.1101362 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2946.9848703435 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 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= 58. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.01D-06 NBF= 978 NBsUse= 973 1.00D-06 EigRej= 8.81D-07 NBFU= 973 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269281/Gau-39966.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999906 -0.003532 0.000189 0.013221 Ang= -1.57 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= 48048012. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3449. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3152 1631. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2445 2422. Error on total polarization charges = 0.02369 SCF Done: E(RB3LYP) = -1267.99975555 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065016 -0.000086287 -0.000010853 2 6 0.000012351 0.000064673 -0.000018641 3 1 -0.000012916 -0.000049228 -0.000028958 4 1 -0.000027812 0.000000142 0.000020780 5 1 -0.000003015 0.000000605 -0.000003022 6 6 0.000080705 -0.000002963 0.000000618 7 1 0.000003045 0.000019418 0.000005205 8 1 -0.000035663 0.000023625 0.000006897 9 1 -0.000011852 0.000027279 0.000017626 10 6 -0.000006572 -0.000097015 -0.000009676 11 1 -0.000018034 -0.000014673 0.000002406 12 1 0.000024673 0.000033975 0.000011284 13 1 -0.000031007 0.000025915 0.000000950 14 7 -0.000165486 0.000020503 0.000147124 15 6 0.000380614 0.000125079 -0.000257711 16 6 0.000073706 -0.000056501 -0.000258949 17 6 0.000047911 0.000137875 0.000095887 18 6 0.000020129 -0.000124306 0.000127339 19 6 -0.000065003 0.000019199 0.000055235 20 6 0.000013039 0.000111261 -0.000006353 21 6 0.000023856 -0.000073709 -0.000148654 22 6 -0.000080648 -0.000046679 0.000238870 23 1 -0.000071365 -0.000022853 0.000046093 24 1 0.000009901 -0.000002315 -0.000001103 25 1 -0.000006517 -0.000001533 0.000009523 26 1 -0.000003816 0.000012076 0.000000956 27 1 -0.000064127 0.000060206 0.000041238 28 7 0.000293863 -0.000094176 0.000169626 29 6 -0.000139653 0.000080659 -0.000397015 30 6 -0.000198096 -0.000013368 0.000026537 31 6 0.000062449 -0.000110945 0.000107259 32 6 0.000029396 0.000014411 -0.000009110 33 6 -0.000015950 -0.000019069 -0.000030703 34 6 0.000052760 0.000101350 -0.000066796 35 6 0.000014605 -0.000043002 0.000150642 36 1 -0.000044594 0.000070278 -0.000008080 37 1 -0.000014633 0.000001269 0.000020382 38 1 -0.000001435 -0.000044573 0.000014160 39 1 0.000012084 0.000013657 -0.000002773 40 1 0.000012954 -0.000035114 -0.000020885 41 1 0.000034060 -0.000110248 -0.000014239 42 1 -0.000087357 -0.000031079 0.000047276 43 6 -0.000451287 0.000282802 -0.000020294 44 6 -0.000129153 0.000006379 0.000183996 45 6 0.000125217 0.000058762 -0.000067063 46 6 0.000040297 -0.000067290 0.000007579 47 6 -0.000000521 0.000032585 -0.000002125 48 6 0.000013011 -0.000012653 0.000047320 49 6 0.000109130 0.000032333 -0.000145873 50 1 0.000020609 0.000049124 0.000063172 51 1 -0.000022079 -0.000007288 0.000002551 52 1 0.000001164 0.000011647 -0.000015527 53 1 0.000008161 -0.000000351 0.000001651 54 1 -0.000022543 -0.000021151 0.000014106 55 8 0.000211841 -0.000289942 0.000005783 56 1 0.000064235 -0.000020434 0.000030750 57 8 -0.000199113 -0.000086754 -0.000075809 58 1 0.000069471 0.000148407 -0.000100609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451287 RMS 0.000098363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000596887 RMS 0.000102292 Search for a local minimum. Step number 11 out of a maximum of 319 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 7 8 9 10 11 DE= -3.34D-05 DEPred=-2.70D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-02 DXNew= 6.0000D-01 1.1460D-01 Trust test= 1.24D+00 RLast= 3.82D-02 DXMaxT set to 3.57D-01 ITU= 1 -1 1 0 0 1 -1 1 1 0 0 Eigenvalues --- 0.00230 0.00331 0.00360 0.00402 0.00519 Eigenvalues --- 0.00645 0.00822 0.00854 0.00931 0.01428 Eigenvalues --- 0.01515 0.01562 0.01719 0.01814 0.01835 Eigenvalues --- 0.02185 0.02220 0.02251 0.02263 0.02267 Eigenvalues --- 0.02268 0.02278 0.02282 0.02286 0.02287 Eigenvalues --- 0.02294 0.02294 0.02296 0.02297 0.02299 Eigenvalues --- 0.02301 0.02303 0.02304 0.02305 0.02308 Eigenvalues --- 0.02308 0.02311 0.02314 0.02318 0.02731 Eigenvalues --- 0.03088 0.04272 0.04653 0.04760 0.05032 Eigenvalues --- 0.05254 0.05526 0.05530 0.05547 0.05681 Eigenvalues --- 0.05686 0.05693 0.05753 0.06027 0.06589 Eigenvalues --- 0.07254 0.07336 0.10235 0.13556 0.14924 Eigenvalues --- 0.15314 0.15804 0.15933 0.15995 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16007 0.16012 0.16020 0.16054 Eigenvalues --- 0.16123 0.21242 0.21843 0.21985 0.21992 Eigenvalues --- 0.21999 0.22000 0.22022 0.22031 0.22154 Eigenvalues --- 0.23164 0.23263 0.23522 0.23795 0.24204 Eigenvalues --- 0.24735 0.24977 0.25133 0.25220 0.26910 Eigenvalues --- 0.27690 0.28766 0.29281 0.29479 0.29693 Eigenvalues --- 0.31611 0.31744 0.33397 0.33829 0.34095 Eigenvalues --- 0.34314 0.34862 0.35011 0.35058 0.35077 Eigenvalues --- 0.35147 0.35176 0.35188 0.35200 0.35265 Eigenvalues --- 0.35370 0.35797 0.35892 0.35908 0.35940 Eigenvalues --- 0.35958 0.35965 0.35977 0.35980 0.36001 Eigenvalues --- 0.36002 0.36010 0.36014 0.36017 0.36075 Eigenvalues --- 0.36299 0.36500 0.36935 0.39727 0.43257 Eigenvalues --- 0.43518 0.43539 0.43594 0.43646 0.43887 Eigenvalues --- 0.44642 0.47323 0.47609 0.47726 0.47807 Eigenvalues --- 0.47874 0.48027 0.48271 0.48359 0.48416 Eigenvalues --- 0.48437 0.48545 0.48643 0.54370 0.56551 Eigenvalues --- 0.58219 0.90200 0.94901 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-3.27264401D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29638 -0.43737 0.24909 -0.13210 -0.00301 RFO-DIIS coefs: 0.02699 Iteration 1 RMS(Cart)= 0.01947092 RMS(Int)= 0.00010733 Iteration 2 RMS(Cart)= 0.00019188 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90189 -0.00003 -0.00003 0.00015 0.00012 2.90202 R2 2.89914 -0.00005 -0.00017 0.00003 -0.00013 2.89901 R3 2.90484 -0.00005 0.00005 -0.00002 0.00003 2.90487 R4 2.80603 -0.00007 -0.00051 0.00030 -0.00021 2.80582 R5 2.05796 -0.00002 0.00006 -0.00004 0.00001 2.05798 R6 2.06401 0.00002 -0.00010 0.00015 0.00005 2.06406 R7 2.06320 -0.00000 0.00003 0.00014 0.00017 2.06337 R8 2.06472 -0.00001 -0.00004 0.00008 0.00003 2.06475 R9 2.06130 0.00004 -0.00004 0.00016 0.00012 2.06142 R10 2.06528 -0.00002 -0.00005 0.00005 0.00000 2.06528 R11 2.06434 0.00000 -0.00008 0.00009 0.00002 2.06435 R12 2.06409 0.00002 -0.00009 0.00014 0.00005 2.06414 R13 2.05871 -0.00003 0.00002 -0.00001 0.00001 2.05872 R14 2.53315 0.00007 0.00023 0.00008 0.00031 2.53345 R15 1.92406 -0.00009 -0.00021 -0.00010 -0.00031 1.92375 R16 2.93653 -0.00000 0.00052 -0.00075 -0.00023 2.93631 R17 2.32897 -0.00022 -0.00063 0.00018 -0.00045 2.32852 R18 2.89442 -0.00048 0.00004 -0.00084 -0.00081 2.89361 R19 2.80637 0.00018 -0.00023 0.00014 -0.00008 2.80629 R20 2.05900 0.00007 0.00017 0.00001 0.00017 2.05917 R21 2.64175 -0.00014 -0.00016 -0.00004 -0.00020 2.64156 R22 2.63428 -0.00018 -0.00012 -0.00012 -0.00025 2.63403 R23 2.62642 -0.00002 -0.00014 0.00016 0.00002 2.62644 R24 2.04769 -0.00004 -0.00012 -0.00007 -0.00019 2.04750 R25 2.63174 0.00008 -0.00006 0.00030 0.00024 2.63198 R26 2.04769 -0.00001 -0.00004 0.00004 0.00000 2.04769 R27 2.62685 -0.00006 -0.00008 0.00004 -0.00004 2.62681 R28 2.04729 -0.00001 -0.00004 0.00005 0.00001 2.04729 R29 2.63264 0.00010 -0.00015 0.00038 0.00023 2.63287 R30 2.04763 -0.00000 -0.00004 0.00007 0.00003 2.04766 R31 2.04477 0.00002 0.00002 0.00015 0.00017 2.04493 R32 2.79225 -0.00019 -0.00078 0.00017 -0.00061 2.79164 R33 2.56890 0.00004 0.00030 0.00029 0.00059 2.56949 R34 2.86454 0.00011 -0.00021 0.00039 0.00018 2.86472 R35 2.05217 0.00007 0.00033 -0.00030 0.00003 2.05220 R36 2.06422 -0.00008 -0.00001 -0.00021 -0.00022 2.06400 R37 2.64066 -0.00007 -0.00012 0.00009 -0.00002 2.64063 R38 2.63499 0.00007 -0.00009 0.00029 0.00020 2.63519 R39 2.62616 -0.00000 -0.00005 0.00015 0.00010 2.62625 R40 2.04871 0.00000 -0.00002 0.00007 0.00005 2.04876 R41 2.63394 -0.00004 -0.00011 0.00015 0.00004 2.63398 R42 2.04755 -0.00001 -0.00003 0.00006 0.00003 2.04758 R43 2.62765 -0.00004 -0.00002 0.00007 0.00004 2.62769 R44 2.04744 -0.00001 -0.00004 0.00006 0.00001 2.04745 R45 2.63275 -0.00003 -0.00016 0.00021 0.00005 2.63280 R46 2.04754 -0.00000 -0.00004 0.00008 0.00004 2.04757 R47 2.04964 -0.00006 -0.00008 -0.00002 -0.00010 2.04954 R48 2.83965 -0.00012 -0.00007 0.00023 0.00016 2.83981 R49 2.34002 -0.00029 -0.00057 0.00003 -0.00054 2.33948 R50 2.63948 -0.00014 -0.00019 -0.00007 -0.00026 2.63922 R51 2.63869 0.00000 -0.00016 0.00028 0.00012 2.63881 R52 2.62646 0.00003 -0.00004 0.00020 0.00016 2.62662 R53 2.04662 -0.00000 0.00002 0.00004 0.00005 2.04668 R54 2.63203 -0.00003 -0.00013 0.00010 -0.00003 2.63201 R55 2.04704 -0.00001 -0.00004 0.00006 0.00002 2.04705 R56 2.63017 -0.00002 -0.00003 0.00008 0.00006 2.63023 R57 2.04716 -0.00001 -0.00004 0.00005 0.00000 2.04716 R58 2.62890 -0.00000 -0.00014 0.00016 0.00001 2.62892 R59 2.04694 -0.00001 -0.00004 0.00006 0.00002 2.04696 R60 2.04718 -0.00000 -0.00002 0.00001 -0.00001 2.04717 A1 1.91361 -0.00003 0.00016 -0.00033 -0.00017 1.91344 A2 1.93115 0.00004 -0.00019 0.00027 0.00009 1.93124 A3 1.92559 -0.00002 -0.00017 0.00008 -0.00009 1.92550 A4 1.91440 -0.00003 0.00009 -0.00026 -0.00017 1.91423 A5 1.85098 0.00007 0.00034 0.00024 0.00058 1.85156 A6 1.92647 -0.00004 -0.00022 -0.00001 -0.00024 1.92624 A7 1.93936 -0.00005 -0.00024 -0.00003 -0.00027 1.93909 A8 1.91320 0.00003 0.00003 0.00017 0.00020 1.91340 A9 1.93026 -0.00001 0.00003 -0.00003 0.00000 1.93027 A10 1.89468 0.00003 0.00019 0.00013 0.00032 1.89500 A11 1.89541 0.00001 -0.00012 0.00001 -0.00011 1.89530 A12 1.88986 -0.00001 0.00011 -0.00025 -0.00014 1.88972 A13 1.93799 -0.00001 -0.00007 0.00009 0.00002 1.93801 A14 1.91793 0.00002 -0.00005 0.00004 -0.00001 1.91792 A15 1.93902 0.00002 0.00007 0.00014 0.00022 1.93924 A16 1.88782 -0.00001 0.00000 -0.00018 -0.00018 1.88765 A17 1.89359 0.00001 0.00002 0.00011 0.00013 1.89372 A18 1.88592 -0.00002 0.00003 -0.00021 -0.00019 1.88574 A19 1.93122 -0.00004 0.00002 -0.00013 -0.00012 1.93111 A20 1.91621 0.00003 0.00002 0.00007 0.00009 1.91630 A21 1.93747 0.00003 -0.00011 0.00033 0.00022 1.93769 A22 1.88639 0.00000 0.00009 -0.00003 0.00006 1.88645 A23 1.89767 0.00001 0.00005 0.00006 0.00011 1.89778 A24 1.89371 -0.00004 -0.00007 -0.00031 -0.00038 1.89333 A25 2.21250 -0.00020 -0.00030 -0.00029 -0.00058 2.21192 A26 2.05739 0.00008 -0.00016 0.00034 0.00018 2.05758 A27 2.00795 0.00011 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D126 0.02354 0.00000 -0.00085 0.00110 0.00025 0.02379 D127 -3.12034 -0.00000 -0.00040 0.00033 -0.00007 -3.12042 D128 -3.04132 -0.00003 -0.00038 -0.00002 -0.00040 -3.04172 D129 0.08391 0.00001 -0.00002 0.00117 0.00115 0.08507 D130 -0.00294 -0.00001 0.00062 -0.00105 -0.00044 -0.00338 D131 3.12229 0.00004 0.00098 0.00014 0.00112 3.12341 D132 -0.02500 -0.00001 0.00056 -0.00071 -0.00015 -0.02515 D133 3.12432 -0.00000 0.00048 -0.00058 -0.00011 3.12422 D134 3.11890 -0.00000 0.00010 0.00007 0.00018 3.11907 D135 -0.01496 0.00000 0.00002 0.00020 0.00022 -0.01474 D136 0.00573 0.00001 -0.00003 0.00026 0.00023 0.00597 D137 -3.13161 0.00001 -0.00037 0.00040 0.00003 -3.13157 D138 3.13957 0.00001 0.00005 0.00013 0.00019 3.13975 D139 0.00222 0.00000 -0.00029 0.00028 -0.00001 0.00221 D140 0.01486 -0.00001 -0.00020 -0.00021 -0.00041 0.01445 D141 -3.12804 -0.00001 -0.00034 0.00000 -0.00034 -3.12838 D142 -3.13098 -0.00001 0.00014 -0.00036 -0.00022 -3.13120 D143 0.00930 -0.00001 0.00000 -0.00014 -0.00014 0.00917 D144 -0.01623 0.00001 -0.00010 0.00061 0.00052 -0.01571 D145 -3.14154 -0.00003 -0.00046 -0.00057 -0.00103 3.14062 D146 3.12667 0.00001 0.00004 0.00040 0.00044 3.12711 D147 0.00135 -0.00003 -0.00032 -0.00078 -0.00110 0.00025 Item Value Threshold Converged? Maximum Force 0.000597 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.120174 0.001800 NO RMS Displacement 0.019509 0.001200 NO Predicted change in Energy=-1.500631D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 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 2.920768 -0.105156 2.071493 2 6 0 3.417913 -1.531115 1.792564 3 1 0 3.823003 -1.615077 0.785166 4 1 0 4.202647 -1.792253 2.506019 5 1 0 2.603323 -2.250037 1.901272 6 6 0 2.331318 -0.032260 3.485941 7 1 0 1.506546 -0.739088 3.604105 8 1 0 3.098605 -0.279314 4.220927 9 1 0 1.961644 0.972176 3.707038 10 6 0 4.070832 0.905929 1.937264 11 1 0 3.723082 1.916852 2.161905 12 1 0 4.866802 0.656598 2.642514 13 1 0 4.485782 0.894372 0.930022 14 7 0 1.813940 0.245369 1.145952 15 6 0 1.871666 0.289390 -0.192727 16 6 0 0.579380 0.726220 -0.936739 17 6 0 0.421250 2.245479 -1.044065 18 6 0 -0.660057 2.763603 -1.762612 19 6 0 -0.809385 4.134176 -1.938447 20 6 0 0.129618 5.014498 -1.406324 21 6 0 1.216067 4.508135 -0.702432 22 6 0 1.360756 3.133986 -0.523724 23 1 0 2.213796 2.765083 0.030570 24 1 0 1.955694 5.181090 -0.285034 25 1 0 0.015500 6.083252 -1.542176 26 1 0 -1.657154 4.513876 -2.496377 27 1 0 -1.394753 2.092906 -2.191958 28 7 0 -0.676570 0.041793 -0.537435 29 6 0 -1.127850 -1.037892 -1.439079 30 6 0 -0.175529 -2.214338 -1.523594 31 6 0 0.096256 -2.997884 -0.398957 32 6 0 0.930845 -4.105079 -0.493793 33 6 0 1.504130 -4.447301 -1.717321 34 6 0 1.237508 -3.675156 -2.842589 35 6 0 0.402426 -2.564361 -2.743446 36 1 0 0.196771 -1.966928 -3.624964 37 1 0 1.679737 -3.933047 -3.797555 38 1 0 2.154347 -5.310865 -1.790592 39 1 0 1.132282 -4.704643 0.385971 40 1 0 -0.347683 -2.742660 0.556645 41 1 0 -2.093145 -1.385135 -1.082748 42 1 0 -1.280572 -0.620921 -2.436955 43 6 0 -1.345662 0.408221 0.588116 44 6 0 -2.750112 -0.075262 0.816298 45 6 0 -3.046221 -0.722889 2.017730 46 6 0 -4.352057 -1.103404 2.304004 47 6 0 -5.376728 -0.813406 1.406318 48 6 0 -5.089763 -0.147847 0.218062 49 6 0 -3.779947 0.212423 -0.081812 50 1 0 -3.564755 0.729433 -1.009154 51 1 0 -5.884754 0.090961 -0.477850 52 1 0 -6.395789 -1.101886 1.634037 53 1 0 -4.571092 -1.619714 3.230764 54 1 0 -2.251360 -0.928934 2.723952 55 8 0 -0.834690 1.156069 1.432079 56 1 0 0.769523 0.368079 -1.948152 57 8 0 2.870168 0.034397 -0.868218 58 1 0 0.942032 0.579705 1.551324 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1557776 0.1451921 0.1099161 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2947.1302940982 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 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= 58. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.01D-06 NBF= 978 NBsUse= 973 1.00D-06 EigRej= 8.75D-07 NBFU= 973 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269281/Gau-39966.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999956 -0.001471 -0.000648 0.009225 Ang= -1.07 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= 48264363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3820. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2747 737. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 913. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3269 3241. Error on total polarization charges = 0.02362 SCF Done: E(RB3LYP) = -1267.99977231 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053006 0.000031990 0.000038057 2 6 0.000029092 0.000012816 0.000023618 3 1 -0.000046899 -0.000011252 -0.000014966 4 1 -0.000008091 -0.000016342 0.000004022 5 1 0.000022271 -0.000000107 -0.000032096 6 6 0.000025841 -0.000020050 0.000009156 7 1 0.000011036 0.000019362 -0.000010124 8 1 -0.000002798 0.000003392 -0.000002849 9 1 0.000006219 0.000003357 0.000017134 10 6 -0.000013608 -0.000044176 0.000002071 11 1 -0.000000227 -0.000012386 0.000004912 12 1 0.000007684 0.000012221 -0.000009972 13 1 -0.000012700 -0.000001178 0.000027919 14 7 -0.000080364 0.000032937 0.000117204 15 6 -0.000030995 -0.000137662 0.000101097 16 6 0.000021515 -0.000029685 -0.000142558 17 6 0.000040143 0.000185184 0.000088276 18 6 0.000043372 -0.000012460 0.000029871 19 6 -0.000038055 0.000009133 0.000009504 20 6 -0.000040630 0.000031706 0.000050950 21 6 0.000019749 -0.000038570 -0.000056183 22 6 -0.000067072 -0.000000936 0.000000081 23 1 -0.000014249 -0.000075873 -0.000032562 24 1 0.000011200 -0.000014384 0.000001545 25 1 0.000015300 -0.000003303 0.000021496 26 1 -0.000002417 0.000015502 -0.000010380 27 1 -0.000060893 -0.000022453 0.000050722 28 7 0.000055756 -0.000132446 -0.000023326 29 6 -0.000124372 0.000078409 -0.000034525 30 6 0.000117624 -0.000018262 0.000080173 31 6 0.000082347 -0.000013000 0.000028226 32 6 -0.000006792 -0.000026652 -0.000008306 33 6 0.000016727 -0.000003615 -0.000054665 34 6 -0.000012487 0.000030297 -0.000047828 35 6 -0.000040971 0.000072053 0.000110000 36 1 -0.000008228 -0.000010056 0.000032425 37 1 -0.000022671 -0.000003387 0.000001889 38 1 -0.000008431 -0.000015122 -0.000004266 39 1 0.000010671 -0.000000422 -0.000004399 40 1 -0.000016375 0.000028085 0.000027099 41 1 0.000024194 0.000008729 -0.000039020 42 1 -0.000025404 0.000059484 -0.000002712 43 6 0.000078705 -0.000023668 -0.000187354 44 6 -0.000149810 0.000048957 0.000086037 45 6 0.000093850 -0.000007995 -0.000050099 46 6 0.000019215 -0.000058552 -0.000013757 47 6 -0.000010639 0.000046687 0.000013617 48 6 0.000010615 0.000021056 -0.000000596 49 6 0.000013197 -0.000046904 -0.000055749 50 1 -0.000009641 0.000030621 -0.000001385 51 1 -0.000015399 0.000006001 0.000001100 52 1 -0.000000063 0.000016074 -0.000010433 53 1 0.000012739 -0.000003535 -0.000002021 54 1 -0.000000297 -0.000018093 0.000001270 55 8 -0.000023396 -0.000065108 0.000106803 56 1 -0.000023856 -0.000101870 0.000043261 57 8 0.000053060 0.000101416 -0.000128755 58 1 0.000022702 0.000084035 -0.000148650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187354 RMS 0.000051749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000295162 RMS 0.000056556 Search for a local minimum. Step number 12 out of a maximum of 319 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 7 8 9 10 11 12 DE= -1.68D-05 DEPred=-1.50D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.92D-02 DXNew= 6.0000D-01 1.7762D-01 Trust test= 1.12D+00 RLast= 5.92D-02 DXMaxT set to 3.57D-01 ITU= 1 1 -1 1 0 0 1 -1 1 1 0 0 Eigenvalues --- 0.00217 0.00336 0.00364 0.00402 0.00429 Eigenvalues --- 0.00701 0.00802 0.00865 0.00919 0.01419 Eigenvalues --- 0.01497 0.01620 0.01687 0.01831 0.01915 Eigenvalues --- 0.02212 0.02240 0.02252 0.02263 0.02267 Eigenvalues --- 0.02271 0.02278 0.02286 0.02286 0.02289 Eigenvalues --- 0.02294 0.02294 0.02296 0.02299 0.02299 Eigenvalues --- 0.02301 0.02303 0.02304 0.02306 0.02308 Eigenvalues --- 0.02309 0.02310 0.02314 0.02359 0.02742 Eigenvalues --- 0.03086 0.04326 0.04632 0.04759 0.05243 Eigenvalues --- 0.05342 0.05527 0.05529 0.05547 0.05666 Eigenvalues --- 0.05685 0.05686 0.05721 0.06023 0.06588 Eigenvalues --- 0.07300 0.07678 0.10297 0.13546 0.14930 Eigenvalues --- 0.15297 0.15785 0.15933 0.15987 0.15995 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16008 0.16008 0.16023 0.16078 Eigenvalues --- 0.16183 0.20867 0.21841 0.21974 0.21995 Eigenvalues --- 0.21998 0.22003 0.22009 0.22054 0.22087 Eigenvalues --- 0.22756 0.23293 0.23487 0.23743 0.24207 Eigenvalues --- 0.24734 0.24982 0.25146 0.25261 0.27252 Eigenvalues --- 0.27506 0.28794 0.29308 0.29640 0.29817 Eigenvalues --- 0.31596 0.32815 0.33080 0.33914 0.34231 Eigenvalues --- 0.34483 0.35007 0.35058 0.35075 0.35148 Eigenvalues --- 0.35161 0.35183 0.35193 0.35204 0.35299 Eigenvalues --- 0.35756 0.35819 0.35899 0.35907 0.35940 Eigenvalues --- 0.35961 0.35965 0.35978 0.35993 0.36001 Eigenvalues --- 0.36007 0.36013 0.36017 0.36072 0.36249 Eigenvalues --- 0.36431 0.36687 0.38277 0.41474 0.43256 Eigenvalues --- 0.43514 0.43532 0.43610 0.43636 0.43999 Eigenvalues --- 0.44992 0.47303 0.47597 0.47800 0.47849 Eigenvalues --- 0.48010 0.48188 0.48242 0.48403 0.48420 Eigenvalues --- 0.48507 0.48585 0.49275 0.53418 0.56755 Eigenvalues --- 0.58053 0.90165 0.95154 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-1.03894550D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.35947 0.09969 -0.43878 0.01110 -0.03392 RFO-DIIS coefs: 0.05568 -0.05325 Iteration 1 RMS(Cart)= 0.01228000 RMS(Int)= 0.00001873 Iteration 2 RMS(Cart)= 0.00003711 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90202 -0.00002 0.00018 -0.00009 0.00009 2.90210 R2 2.89901 -0.00004 -0.00005 -0.00009 -0.00014 2.89887 R3 2.90487 -0.00005 0.00018 -0.00015 0.00003 2.90490 R4 2.80582 -0.00004 0.00002 -0.00005 -0.00003 2.80579 R5 2.05798 -0.00005 0.00005 -0.00010 -0.00005 2.05793 R6 2.06406 -0.00001 0.00007 -0.00003 0.00004 2.06410 R7 2.06337 -0.00003 0.00019 -0.00008 0.00011 2.06348 R8 2.06475 -0.00002 0.00007 -0.00005 0.00001 2.06476 R9 2.06142 0.00000 0.00010 -0.00001 0.00009 2.06151 R10 2.06528 -0.00002 0.00005 -0.00004 0.00001 2.06530 R11 2.06435 -0.00000 0.00004 -0.00001 0.00003 2.06439 R12 2.06414 0.00000 0.00007 -0.00000 0.00007 2.06421 R13 2.05872 -0.00001 0.00006 -0.00002 0.00005 2.05877 R14 2.53345 -0.00000 0.00033 0.00000 0.00034 2.53379 R15 1.92375 0.00000 -0.00015 -0.00002 -0.00016 1.92358 R16 2.93631 0.00004 -0.00019 -0.00003 -0.00022 2.93608 R17 2.32852 0.00005 -0.00034 0.00008 -0.00026 2.32826 R18 2.89361 -0.00017 -0.00033 -0.00033 -0.00066 2.89295 R19 2.80629 -0.00004 0.00036 -0.00025 0.00011 2.80640 R20 2.05917 0.00001 0.00001 0.00002 0.00003 2.05920 R21 2.64156 -0.00005 0.00007 -0.00007 -0.00000 2.64155 R22 2.63403 -0.00004 -0.00026 -0.00002 -0.00027 2.63376 R23 2.62644 -0.00004 0.00003 -0.00007 -0.00004 2.62639 R24 2.04750 0.00004 -0.00010 0.00011 0.00002 2.04751 R25 2.63198 -0.00003 0.00030 -0.00008 0.00022 2.63220 R26 2.04769 -0.00001 0.00003 -0.00002 0.00001 2.04770 R27 2.62681 -0.00006 0.00003 -0.00009 -0.00006 2.62675 R28 2.04729 -0.00002 0.00004 -0.00004 0.00000 2.04730 R29 2.63287 0.00002 0.00022 0.00001 0.00023 2.63310 R30 2.04766 -0.00001 0.00005 -0.00003 0.00002 2.04768 R31 2.04493 -0.00007 0.00023 -0.00019 0.00003 2.04496 R32 2.79164 -0.00004 -0.00057 0.00003 -0.00054 2.79110 R33 2.56949 0.00005 0.00043 0.00001 0.00044 2.56993 R34 2.86472 0.00017 -0.00001 0.00039 0.00038 2.86510 R35 2.05220 -0.00003 0.00015 -0.00012 0.00003 2.05223 R36 2.06400 -0.00004 -0.00008 -0.00006 -0.00015 2.06385 R37 2.64063 -0.00001 0.00002 -0.00001 0.00001 2.64064 R38 2.63519 0.00002 0.00017 0.00001 0.00018 2.63537 R39 2.62625 -0.00006 0.00013 -0.00010 0.00003 2.62629 R40 2.04876 0.00000 0.00006 -0.00001 0.00005 2.04881 R41 2.63398 -0.00006 0.00013 -0.00010 0.00003 2.63401 R42 2.04758 -0.00001 0.00005 -0.00003 0.00002 2.04760 R43 2.62769 -0.00007 0.00011 -0.00011 0.00000 2.62769 R44 2.04745 -0.00001 0.00004 -0.00003 0.00001 2.04746 R45 2.63280 -0.00006 0.00014 -0.00010 0.00005 2.63285 R46 2.04757 -0.00002 0.00007 -0.00005 0.00002 2.04760 R47 2.04954 -0.00002 -0.00001 -0.00003 -0.00004 2.04950 R48 2.83981 -0.00002 0.00010 -0.00001 0.00009 2.83990 R49 2.33948 -0.00009 -0.00029 -0.00004 -0.00033 2.33915 R50 2.63922 -0.00010 -0.00006 -0.00015 -0.00021 2.63901 R51 2.63881 0.00001 0.00006 0.00002 0.00008 2.63889 R52 2.62662 0.00000 0.00015 -0.00001 0.00014 2.62676 R53 2.04668 -0.00001 0.00008 -0.00004 0.00004 2.04671 R54 2.63201 -0.00007 0.00008 -0.00011 -0.00003 2.63198 R55 2.04705 -0.00001 0.00004 -0.00003 0.00002 2.04707 R56 2.63023 -0.00002 0.00011 -0.00005 0.00007 2.63030 R57 2.04716 -0.00002 0.00004 -0.00003 0.00000 2.04717 R58 2.62892 -0.00004 0.00007 -0.00006 0.00001 2.62893 R59 2.04696 -0.00001 0.00005 -0.00003 0.00002 2.04698 R60 2.04717 -0.00001 0.00002 -0.00001 0.00001 2.04718 A1 1.91344 -0.00001 -0.00023 0.00005 -0.00019 1.91325 A2 1.93124 0.00001 -0.00001 0.00013 0.00012 1.93136 A3 1.92550 -0.00001 0.00008 -0.00010 -0.00002 1.92548 A4 1.91423 0.00000 -0.00014 0.00012 -0.00002 1.91421 A5 1.85156 0.00000 0.00038 -0.00013 0.00025 1.85182 A6 1.92624 -0.00001 -0.00007 -0.00007 -0.00014 1.92610 A7 1.93909 -0.00000 -0.00009 0.00004 -0.00005 1.93904 A8 1.91340 0.00001 0.00002 0.00007 0.00009 1.91349 A9 1.93027 -0.00003 0.00009 -0.00020 -0.00011 1.93016 A10 1.89500 0.00001 0.00020 0.00007 0.00027 1.89527 A11 1.89530 0.00001 -0.00009 -0.00004 -0.00013 1.89517 A12 1.88972 0.00001 -0.00014 0.00008 -0.00006 1.88966 A13 1.93801 -0.00000 0.00002 -0.00001 0.00001 1.93802 A14 1.91792 0.00000 -0.00004 0.00002 -0.00002 1.91790 A15 1.93924 -0.00001 0.00022 -0.00006 0.00016 1.93940 A16 1.88765 0.00000 -0.00012 0.00004 -0.00009 1.88756 A17 1.89372 0.00000 0.00008 0.00000 0.00009 1.89381 A18 1.88574 0.00000 -0.00017 0.00002 -0.00016 1.88558 A19 1.93111 -0.00001 -0.00003 -0.00002 -0.00004 1.93106 A20 1.91630 0.00003 0.00009 0.00011 0.00019 1.91650 A21 1.93769 -0.00003 0.00022 -0.00018 0.00005 1.93774 A22 1.88645 -0.00000 -0.00003 0.00003 -0.00000 1.88645 A23 1.89778 0.00002 0.00004 0.00008 0.00012 1.89790 A24 1.89333 -0.00001 -0.00030 -0.00002 -0.00032 1.89301 A25 2.21192 -0.00012 -0.00012 -0.00036 -0.00048 2.21143 A26 2.05758 0.00005 0.00013 -0.00004 0.00008 2.05766 A27 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-0.07985 D126 0.02379 0.00001 -0.00032 0.00057 0.00025 0.02404 D127 -3.12042 0.00001 -0.00053 0.00062 0.00009 -3.12033 D128 -3.04172 0.00002 -0.00061 0.00132 0.00071 -3.04101 D129 0.08507 0.00001 0.00042 0.00083 0.00125 0.08632 D130 -0.00338 -0.00001 0.00017 -0.00045 -0.00028 -0.00365 D131 3.12341 -0.00001 0.00121 -0.00094 0.00027 3.12368 D132 -0.02515 -0.00001 0.00014 -0.00032 -0.00018 -0.02533 D133 3.12422 -0.00000 0.00003 -0.00010 -0.00007 3.12415 D134 3.11907 -0.00001 0.00036 -0.00038 -0.00002 3.11905 D135 -0.01474 -0.00000 0.00025 -0.00016 0.00009 -0.01465 D136 0.00597 0.00000 0.00018 -0.00004 0.00014 0.00611 D137 -3.13157 0.00001 -0.00018 0.00034 0.00016 -3.13142 D138 3.13975 -0.00000 0.00029 -0.00026 0.00003 3.13978 D139 0.00221 0.00000 -0.00008 0.00012 0.00004 0.00226 D140 0.01445 0.00000 -0.00032 0.00015 -0.00017 0.01428 D141 -3.12838 0.00001 -0.00042 0.00041 -0.00001 -3.12839 D142 -3.13120 -0.00001 0.00005 -0.00023 -0.00018 -3.13138 D143 0.00917 -0.00000 -0.00006 0.00003 -0.00003 0.00914 D144 -0.01571 0.00000 0.00014 0.00009 0.00024 -0.01547 D145 3.14062 0.00001 -0.00088 0.00058 -0.00030 3.14032 D146 3.12711 -0.00001 0.00025 -0.00016 0.00008 3.12719 D147 0.00025 0.00000 -0.00078 0.00032 -0.00045 -0.00021 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.054741 0.001800 NO RMS Displacement 0.012286 0.001200 NO Predicted change in Energy=-4.290763D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 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 2.930001 -0.077854 2.058793 2 6 0 3.450022 -1.492914 1.766148 3 1 0 3.853551 -1.561365 0.756981 4 1 0 4.240798 -1.747313 2.475384 5 1 0 2.647636 -2.226141 1.870590 6 6 0 2.343521 -0.027290 3.475368 7 1 0 1.530860 -0.748674 3.589465 8 1 0 3.116908 -0.268288 4.206030 9 1 0 1.958117 0.968907 3.706684 10 6 0 4.062617 0.953504 1.930397 11 1 0 3.698882 1.956279 2.166053 12 1 0 4.865350 0.710781 2.630320 13 1 0 4.474192 0.958505 0.921690 14 7 0 1.815059 0.262223 1.139138 15 6 0 1.869192 0.318935 -0.199392 16 6 0 0.568572 0.740339 -0.937510 17 6 0 0.387508 2.257209 -1.037183 18 6 0 -0.700196 2.761695 -1.755775 19 6 0 -0.870921 4.130659 -1.924339 20 6 0 0.052619 5.022923 -1.384790 21 6 0 1.144876 4.530176 -0.680286 22 6 0 1.310937 3.157421 -0.508636 23 1 0 2.167544 2.798904 0.047003 24 1 0 1.872346 5.212569 -0.256868 25 1 0 -0.078279 6.090462 -1.514972 26 1 0 -1.723101 4.499972 -2.482526 27 1 0 -1.422772 2.081385 -2.190551 28 7 0 -0.676364 0.035912 -0.538279 29 6 0 -1.112303 -1.048773 -1.440998 30 6 0 -0.146595 -2.214753 -1.522205 31 6 0 0.125279 -2.998918 -0.398012 32 6 0 0.972589 -4.096684 -0.489879 33 6 0 1.558645 -4.428941 -1.710119 34 6 0 1.292408 -3.656049 -2.834966 35 6 0 0.444293 -2.554882 -2.738763 36 1 0 0.239246 -1.956678 -3.619874 37 1 0 1.744550 -3.906301 -3.787333 38 1 0 2.218254 -5.285544 -1.781222 39 1 0 1.173988 -4.696762 0.389557 40 1 0 -0.328283 -2.751232 0.555081 41 1 0 -2.074830 -1.406995 -1.088013 42 1 0 -1.266885 -0.633858 -2.439361 43 6 0 -1.350084 0.390604 0.588554 44 6 0 -2.748008 -0.112283 0.815173 45 6 0 -3.036060 -0.770746 2.012536 46 6 0 -4.337406 -1.168198 2.296595 47 6 0 -5.365627 -0.884344 1.401028 48 6 0 -5.086804 -0.208020 0.216879 49 6 0 -3.781331 0.169343 -0.080917 50 1 0 -3.571953 0.694413 -1.005061 51 1 0 -5.884818 0.025947 -0.477231 52 1 0 -6.381218 -1.185969 1.627225 53 1 0 -4.550239 -1.692870 3.220109 54 1 0 -2.238747 -0.972149 2.717361 55 8 0 -0.848248 1.141454 1.435070 56 1 0 0.761249 0.389711 -1.951090 57 8 0 2.870839 0.087512 -0.878451 58 1 0 0.939596 0.580674 1.549391 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1559372 0.1454324 0.1097447 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2947.2767930086 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 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= 58. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.01D-06 NBF= 978 NBsUse= 973 1.00D-06 EigRej= 8.71D-07 NBFU= 973 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269281/Gau-39966.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999977 -0.001324 -0.000461 -0.006622 Ang= -0.78 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= 48072027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1820. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 3687 3424. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1820. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3939 3919. Error on total polarization charges = 0.02363 SCF Done: E(RB3LYP) = -1267.99977296 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031926 0.000090458 0.000026162 2 6 0.000012646 -0.000057790 0.000026752 3 1 -0.000030561 0.000006520 -0.000014964 4 1 0.000016048 -0.000020375 -0.000012323 5 1 0.000036654 0.000031404 -0.000050320 6 6 -0.000028332 -0.000015802 0.000000909 7 1 0.000012408 0.000015402 -0.000019668 8 1 0.000018850 -0.000018820 -0.000006624 9 1 0.000017032 -0.000007584 0.000020567 10 6 0.000001337 0.000018150 0.000011838 11 1 0.000012747 -0.000009785 0.000014389 12 1 -0.000013065 -0.000019542 -0.000017757 13 1 -0.000046344 -0.000017022 0.000005365 14 7 -0.000022695 -0.000135839 0.000095023 15 6 -0.000206372 -0.000068262 -0.000140117 16 6 -0.000050476 -0.000073457 0.000131056 17 6 0.000001764 0.000176662 0.000058196 18 6 0.000067708 0.000063538 -0.000028513 19 6 -0.000013579 0.000028360 -0.000016997 20 6 -0.000064212 -0.000035673 0.000077033 21 6 -0.000001489 -0.000016131 0.000026562 22 6 -0.000033475 0.000017680 -0.000129803 23 1 0.000023836 -0.000064851 -0.000040993 24 1 0.000004980 -0.000022169 0.000004727 25 1 0.000030027 -0.000004154 0.000026511 26 1 -0.000005335 0.000015136 -0.000012492 27 1 -0.000021310 0.000000522 0.000026405 28 7 -0.000008185 -0.000159338 -0.000238268 29 6 -0.000111992 -0.000021558 0.000096696 30 6 0.000209831 -0.000022396 0.000105514 31 6 0.000059182 0.000035589 -0.000034522 32 6 0.000015283 -0.000041507 0.000000800 33 6 -0.000001130 -0.000010049 -0.000054284 34 6 -0.000046186 -0.000030722 -0.000029857 35 6 -0.000057012 0.000121089 0.000019194 36 1 0.000009622 -0.000060593 0.000055968 37 1 -0.000025661 -0.000006176 -0.000018264 38 1 -0.000009133 0.000005993 -0.000020053 39 1 0.000012509 -0.000014590 -0.000007743 40 1 -0.000006751 0.000028734 0.000064048 41 1 -0.000001768 0.000026071 -0.000051449 42 1 0.000010368 0.000076696 -0.000022968 43 6 -0.000006829 0.000119560 0.000209703 44 6 -0.000004066 0.000023466 -0.000094626 45 6 0.000028596 -0.000045832 -0.000037638 46 6 0.000020157 -0.000035108 -0.000018529 47 6 -0.000003073 0.000047019 0.000012829 48 6 0.000006421 0.000027919 -0.000005080 49 6 -0.000030845 -0.000070722 0.000026462 50 1 -0.000009025 0.000003138 -0.000015722 51 1 -0.000009798 0.000014812 0.000003044 52 1 0.000003198 0.000016497 -0.000006434 53 1 0.000018058 0.000001139 -0.000003893 54 1 0.000013569 -0.000016232 -0.000014019 55 8 -0.000004892 0.000018103 0.000044560 56 1 0.000000489 -0.000109531 0.000029208 57 8 0.000176867 0.000121601 0.000058144 58 1 0.000001481 0.000080351 -0.000113743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000238268 RMS 0.000059784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000287916 RMS 0.000045761 Search for a local minimum. Step number 13 out of a maximum of 319 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 7 8 9 10 11 12 13 DE= -6.42D-07 DEPred=-4.29D-06 R= 1.50D-01 Trust test= 1.50D-01 RLast= 3.15D-02 DXMaxT set to 3.57D-01 ITU= 0 1 1 -1 1 0 0 1 -1 1 1 0 0 Eigenvalues --- 0.00139 0.00356 0.00368 0.00403 0.00486 Eigenvalues --- 0.00719 0.00838 0.00895 0.00958 0.01438 Eigenvalues --- 0.01530 0.01659 0.01788 0.01833 0.02005 Eigenvalues --- 0.02210 0.02247 0.02252 0.02265 0.02267 Eigenvalues --- 0.02275 0.02286 0.02287 0.02290 0.02294 Eigenvalues --- 0.02294 0.02297 0.02298 0.02299 0.02300 Eigenvalues --- 0.02302 0.02303 0.02307 0.02307 0.02308 Eigenvalues --- 0.02309 0.02313 0.02350 0.02415 0.02910 Eigenvalues --- 0.03035 0.04248 0.04644 0.04847 0.05204 Eigenvalues --- 0.05318 0.05527 0.05537 0.05545 0.05668 Eigenvalues --- 0.05685 0.05686 0.05742 0.06022 0.06604 Eigenvalues --- 0.07327 0.07641 0.10369 0.13644 0.15050 Eigenvalues --- 0.15334 0.15737 0.15925 0.15979 0.15995 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16007 0.16007 0.16013 0.16025 0.16091 Eigenvalues --- 0.16243 0.21095 0.21685 0.21993 0.21998 Eigenvalues --- 0.22002 0.22003 0.22020 0.22059 0.22125 Eigenvalues --- 0.22498 0.23331 0.23483 0.23724 0.24284 Eigenvalues --- 0.24886 0.25088 0.25153 0.25484 0.27366 Eigenvalues --- 0.27590 0.28856 0.29306 0.29650 0.29990 Eigenvalues --- 0.31589 0.32455 0.33035 0.33916 0.34233 Eigenvalues --- 0.34323 0.35018 0.35063 0.35075 0.35151 Eigenvalues --- 0.35165 0.35184 0.35196 0.35249 0.35313 Eigenvalues --- 0.35717 0.35816 0.35900 0.35913 0.35941 Eigenvalues --- 0.35962 0.35965 0.35980 0.35997 0.36003 Eigenvalues --- 0.36007 0.36013 0.36017 0.36074 0.36255 Eigenvalues --- 0.36398 0.36591 0.38145 0.40447 0.43268 Eigenvalues --- 0.43506 0.43528 0.43602 0.43629 0.44071 Eigenvalues --- 0.44833 0.47419 0.47585 0.47829 0.47863 Eigenvalues --- 0.48002 0.48235 0.48288 0.48401 0.48429 Eigenvalues --- 0.48506 0.48581 0.49929 0.54714 0.56516 Eigenvalues --- 0.58500 0.90374 0.95721 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 RFO step: Lambda=-8.82136740D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18112 0.23402 -0.31011 -0.01985 0.06434 RFO-DIIS coefs: 0.04517 -0.07729 -0.11740 Iteration 1 RMS(Cart)= 0.02421191 RMS(Int)= 0.00014386 Iteration 2 RMS(Cart)= 0.00025713 RMS(Int)= 0.00000760 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90210 -0.00005 -0.00002 -0.00014 -0.00015 2.90195 R2 2.89887 -0.00002 0.00007 -0.00014 -0.00007 2.89880 R3 2.90490 -0.00004 0.00010 -0.00011 -0.00000 2.90490 R4 2.80579 -0.00003 0.00018 -0.00011 0.00007 2.80586 R5 2.05793 -0.00003 -0.00007 -0.00001 -0.00008 2.05785 R6 2.06410 -0.00003 0.00004 -0.00009 -0.00005 2.06405 R7 2.06348 -0.00007 -0.00001 -0.00009 -0.00010 2.06338 R8 2.06476 -0.00003 0.00001 -0.00007 -0.00006 2.06470 R9 2.06151 -0.00003 0.00003 -0.00006 -0.00003 2.06148 R10 2.06530 -0.00002 0.00003 -0.00004 -0.00001 2.06529 R11 2.06439 -0.00001 0.00005 -0.00005 0.00000 2.06439 R12 2.06421 -0.00002 0.00003 -0.00001 0.00001 2.06422 R13 2.05877 -0.00005 0.00001 -0.00008 -0.00007 2.05870 R14 2.53379 -0.00003 0.00018 -0.00007 0.00011 2.53390 R15 1.92358 -0.00000 0.00008 0.00006 0.00014 1.92372 R16 2.93608 -0.00005 -0.00067 0.00004 -0.00063 2.93546 R17 2.32826 0.00022 0.00013 0.00006 0.00019 2.32845 R18 2.89295 0.00001 0.00038 -0.00070 -0.00032 2.89263 R19 2.80640 -0.00007 0.00088 -0.00035 0.00053 2.80692 R20 2.05920 0.00002 -0.00015 0.00008 -0.00007 2.05913 R21 2.64155 -0.00003 0.00027 -0.00006 0.00021 2.64176 R22 2.63376 0.00003 -0.00015 -0.00015 -0.00029 2.63346 R23 2.62639 -0.00006 -0.00004 -0.00017 -0.00021 2.62618 R24 2.04751 0.00001 0.00008 0.00012 0.00019 2.04771 R25 2.63220 -0.00011 0.00014 -0.00012 0.00002 2.63222 R26 2.04770 -0.00001 0.00002 -0.00003 -0.00002 2.04768 R27 2.62675 -0.00005 -0.00010 -0.00001 -0.00011 2.62664 R28 2.04730 -0.00002 0.00003 -0.00006 -0.00003 2.04727 R29 2.63310 -0.00005 0.00025 -0.00019 0.00006 2.63316 R30 2.04768 -0.00002 0.00003 -0.00007 -0.00005 2.04763 R31 2.04496 -0.00008 -0.00014 -0.00002 -0.00016 2.04481 R32 2.79110 0.00005 -0.00041 -0.00014 -0.00055 2.79055 R33 2.56993 -0.00009 -0.00028 -0.00003 -0.00031 2.56962 R34 2.86510 0.00009 0.00023 0.00002 0.00024 2.86534 R35 2.05223 -0.00003 0.00010 0.00005 0.00016 2.05239 R36 2.06385 -0.00001 0.00005 0.00002 0.00007 2.06392 R37 2.64064 -0.00001 -0.00001 -0.00003 -0.00004 2.64060 R38 2.63537 -0.00005 0.00006 -0.00008 -0.00002 2.63535 R39 2.62629 -0.00008 -0.00001 -0.00012 -0.00013 2.62616 R40 2.04881 -0.00002 -0.00001 -0.00004 -0.00005 2.04876 R41 2.63401 -0.00009 0.00007 -0.00015 -0.00007 2.63394 R42 2.04760 -0.00002 0.00002 -0.00004 -0.00003 2.04757 R43 2.62769 -0.00007 -0.00002 -0.00009 -0.00010 2.62759 R44 2.04746 -0.00002 0.00002 -0.00004 -0.00002 2.04744 R45 2.63285 -0.00009 0.00011 -0.00017 -0.00005 2.63279 R46 2.04760 -0.00003 0.00003 -0.00008 -0.00005 2.04755 R47 2.04950 -0.00000 0.00002 0.00003 0.00005 2.04955 R48 2.83990 -0.00001 -0.00024 -0.00004 -0.00027 2.83963 R49 2.33915 -0.00001 0.00027 -0.00016 0.00011 2.33925 R50 2.63901 -0.00006 0.00006 -0.00015 -0.00008 2.63893 R51 2.63889 0.00001 0.00006 -0.00009 -0.00003 2.63887 R52 2.62676 -0.00003 0.00001 -0.00005 -0.00003 2.62672 R53 2.04671 -0.00002 0.00000 -0.00004 -0.00003 2.04668 R54 2.63198 -0.00007 0.00011 -0.00016 -0.00005 2.63193 R55 2.04707 -0.00002 0.00002 -0.00004 -0.00002 2.04705 R56 2.63030 -0.00003 0.00001 -0.00002 -0.00001 2.63028 R57 2.04717 -0.00002 0.00002 -0.00004 -0.00002 2.04715 R58 2.62893 -0.00005 0.00008 -0.00013 -0.00005 2.62887 R59 2.04698 -0.00002 0.00002 -0.00004 -0.00003 2.04695 R60 2.04718 -0.00000 0.00003 0.00001 0.00004 2.04721 A1 1.91325 0.00004 -0.00008 0.00014 0.00006 1.91331 A2 1.93136 0.00000 0.00002 0.00015 0.00017 1.93153 A3 1.92548 -0.00003 -0.00012 -0.00007 -0.00019 1.92529 A4 1.91421 -0.00002 0.00011 -0.00015 -0.00004 1.91417 A5 1.85182 -0.00003 0.00014 -0.00050 -0.00035 1.85146 A6 1.92610 0.00003 -0.00007 0.00040 0.00033 1.92643 A7 1.93904 -0.00001 0.00009 -0.00001 0.00008 1.93912 A8 1.91349 -0.00000 -0.00007 -0.00004 -0.00011 1.91337 A9 1.93016 -0.00002 -0.00004 -0.00009 -0.00012 1.93003 A10 1.89527 0.00000 0.00015 -0.00007 0.00008 1.89535 A11 1.89517 0.00001 -0.00010 0.00006 -0.00004 1.89513 A12 1.88966 0.00002 -0.00004 0.00016 0.00012 1.88978 A13 1.93802 0.00000 -0.00003 0.00002 -0.00000 1.93801 A14 1.91790 -0.00000 0.00002 -0.00003 -0.00001 1.91789 A15 1.93940 -0.00002 0.00007 -0.00010 -0.00004 1.93936 A16 1.88756 0.00001 0.00001 0.00010 0.00011 1.88767 A17 1.89381 0.00000 0.00001 -0.00003 -0.00002 1.89378 A18 1.88558 0.00001 -0.00008 0.00005 -0.00003 1.88555 A19 1.93106 -0.00001 0.00001 -0.00003 -0.00002 1.93104 A20 1.91650 0.00000 0.00014 0.00003 0.00018 1.91667 A21 1.93774 -0.00002 0.00007 -0.00011 -0.00004 1.93770 A22 1.88645 0.00000 -0.00015 -0.00001 -0.00016 1.88629 A23 1.89790 0.00001 0.00004 -0.00002 0.00002 1.89792 A24 1.89301 0.00002 -0.00012 0.00015 0.00002 1.89303 A25 2.21143 0.00002 0.00003 -0.00009 -0.00010 2.21133 A26 2.05766 -0.00004 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-0.00034 3.06418 D125 -0.07985 -0.00000 0.00024 -0.00065 -0.00041 -0.08026 D126 0.02404 0.00001 0.00002 -0.00013 -0.00011 0.02393 D127 -3.12033 0.00001 -0.00031 0.00013 -0.00018 -3.12051 D128 -3.04101 0.00001 -0.00059 0.00093 0.00034 -3.04067 D129 0.08632 -0.00000 -0.00024 0.00029 0.00005 0.08637 D130 -0.00365 -0.00000 0.00001 0.00019 0.00021 -0.00344 D131 3.12368 -0.00001 0.00037 -0.00045 -0.00008 3.12360 D132 -0.02533 -0.00000 -0.00010 0.00009 -0.00001 -0.02535 D133 3.12415 -0.00000 -0.00014 0.00007 -0.00007 3.12408 D134 3.11905 -0.00000 0.00023 -0.00018 0.00006 3.11911 D135 -0.01465 -0.00000 0.00020 -0.00019 0.00000 -0.01465 D136 0.00611 -0.00000 0.00014 -0.00011 0.00003 0.00614 D137 -3.13142 0.00000 0.00010 -0.00001 0.00009 -3.13133 D138 3.13978 -0.00000 0.00018 -0.00009 0.00009 3.13987 D139 0.00226 0.00000 0.00014 0.00001 0.00015 0.00240 D140 0.01428 0.00000 -0.00010 0.00017 0.00007 0.01435 D141 -3.12839 0.00001 -0.00014 0.00021 0.00007 -3.12832 D142 -3.13138 -0.00000 -0.00006 0.00008 0.00001 -3.13136 D143 0.00914 -0.00000 -0.00010 0.00011 0.00001 0.00915 D144 -0.01547 0.00000 0.00002 -0.00021 -0.00019 -0.01566 D145 3.14032 0.00001 -0.00033 0.00043 0.00010 3.14042 D146 3.12719 -0.00000 0.00006 -0.00025 -0.00019 3.12700 D147 -0.00021 0.00001 -0.00029 0.00039 0.00010 -0.00010 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.115901 0.001800 NO RMS Displacement 0.024232 0.001200 NO Predicted change in Energy=-1.991568D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 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 2.935454 0.045229 2.062478 2 6 0 3.518831 -1.345388 1.772545 3 1 0 3.926539 -1.397080 0.764104 4 1 0 4.319071 -1.563045 2.483350 5 1 0 2.749917 -2.113593 1.876798 6 6 0 2.346921 0.071959 3.478811 7 1 0 1.567734 -0.685220 3.594167 8 1 0 3.130247 -0.132239 4.210071 9 1 0 1.916727 1.050130 3.708048 10 6 0 4.020212 1.126597 1.932305 11 1 0 3.611098 2.112426 2.165038 12 1 0 4.832531 0.922574 2.633529 13 1 0 4.432026 1.147649 0.923941 14 7 0 1.806096 0.332446 1.142324 15 6 0 1.857067 0.386323 -0.196505 16 6 0 0.539320 0.747620 -0.935414 17 6 0 0.296198 2.254605 -1.049317 18 6 0 -0.797798 2.704168 -1.794542 19 6 0 -1.028119 4.062650 -1.975625 20 6 0 -0.158676 4.999540 -1.421999 21 6 0 0.939397 4.561957 -0.690736 22 6 0 1.164914 3.199342 -0.506327 23 1 0 2.024079 2.883981 0.070948 24 1 0 1.624948 5.279755 -0.256120 25 1 0 -0.335614 6.059095 -1.562445 26 1 0 -1.883826 4.389158 -2.554688 27 1 0 -1.478364 1.988378 -2.240261 28 7 0 -0.676388 -0.001664 -0.526850 29 6 0 -1.073841 -1.107216 -1.421511 30 6 0 -0.056744 -2.228104 -1.512101 31 6 0 0.278472 -2.983986 -0.385667 32 6 0 1.173288 -4.042589 -0.485383 33 6 0 1.744634 -4.363313 -1.715599 34 6 0 1.415655 -3.618387 -2.842644 35 6 0 0.519953 -2.556335 -2.738683 36 1 0 0.265788 -1.980105 -3.621666 37 1 0 1.855838 -3.859891 -3.802811 38 1 0 2.441581 -5.189277 -1.792623 39 1 0 1.423776 -4.620974 0.395955 40 1 0 -0.162158 -2.744749 0.575586 41 1 0 -2.014613 -1.507603 -1.055179 42 1 0 -1.259336 -0.703556 -2.419262 43 6 0 -1.362609 0.338306 0.596776 44 6 0 -2.743363 -0.208781 0.825295 45 6 0 -3.012979 -0.865818 2.027675 46 6 0 -4.301415 -1.303093 2.311980 47 6 0 -5.335834 -1.060790 1.411402 48 6 0 -5.076042 -0.386091 0.222016 49 6 0 -3.782772 0.031012 -0.075893 50 1 0 -3.587756 0.554672 -1.003993 51 1 0 -5.879403 -0.184365 -0.476011 52 1 0 -6.341642 -1.393413 1.637809 53 1 0 -4.499602 -1.826429 3.239491 54 1 0 -2.211416 -1.034921 2.736132 55 8 0 -0.887255 1.112546 1.437570 56 1 0 0.743346 0.394907 -1.946006 57 8 0 2.867288 0.195226 -0.875594 58 1 0 0.919498 0.619580 1.551957 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1560343 0.1448661 0.1099200 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2947.0720329724 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 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= 58. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.30D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 1.00D-06 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269281/Gau-39966.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999803 0.002625 -0.000466 -0.019687 Ang= 2.28 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 47880075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 3177 2955. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3832. Iteration 1 A^-1*A deviation from orthogonality is 4.33D-15 for 3265 3239. Error on total polarization charges = 0.02375 SCF Done: E(RB3LYP) = -1267.99974198 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024782 -0.000011580 0.000015953 2 6 -0.000016467 -0.000014766 0.000028192 3 1 -0.000005788 0.000007769 -0.000019983 4 1 0.000005459 -0.000003442 -0.000007258 5 1 0.000004785 0.000041431 -0.000029809 6 6 -0.000053394 0.000008519 0.000005950 7 1 0.000007147 0.000011268 -0.000012545 8 1 0.000008920 -0.000009898 -0.000007713 9 1 0.000007192 -0.000006309 0.000004531 10 6 -0.000000636 -0.000006437 0.000008827 11 1 0.000012837 0.000000537 0.000021613 12 1 -0.000006471 -0.000022490 0.000003223 13 1 -0.000028842 -0.000008317 -0.000023836 14 7 0.000050761 0.000000614 -0.000006482 15 6 -0.000087737 0.000036753 -0.000069512 16 6 -0.000086096 -0.000025674 0.000146114 17 6 0.000042558 0.000003978 0.000052604 18 6 0.000043412 0.000041894 -0.000042059 19 6 0.000000571 0.000034273 -0.000025052 20 6 -0.000030590 -0.000042987 0.000028702 21 6 -0.000014840 0.000007569 0.000045789 22 6 0.000009710 0.000024934 -0.000050157 23 1 0.000018498 -0.000008255 0.000006316 24 1 -0.000001199 -0.000005292 -0.000003160 25 1 0.000016467 0.000001319 0.000007018 26 1 -0.000006312 0.000010350 -0.000009255 27 1 0.000058363 0.000016636 -0.000055652 28 7 0.000030552 -0.000056660 -0.000189781 29 6 -0.000078355 0.000000478 0.000148390 30 6 0.000019082 -0.000107567 0.000088946 31 6 -0.000009410 0.000022269 -0.000061374 32 6 0.000057551 -0.000000745 0.000006418 33 6 -0.000050339 -0.000000269 -0.000011728 34 6 -0.000011429 -0.000043186 -0.000008792 35 6 -0.000001158 0.000063264 -0.000025563 36 1 -0.000010560 -0.000032072 0.000021033 37 1 -0.000007941 -0.000000173 -0.000016047 38 1 0.000001049 0.000007584 -0.000013102 39 1 0.000007087 -0.000015053 -0.000004241 40 1 0.000031486 -0.000050227 0.000010237 41 1 0.000015143 0.000020058 -0.000001897 42 1 0.000024324 0.000009248 -0.000040042 43 6 -0.000054901 0.000064373 0.000032600 44 6 0.000003386 0.000050133 -0.000011927 45 6 0.000039039 0.000003477 -0.000023957 46 6 0.000006564 -0.000012166 -0.000007844 47 6 -0.000000871 0.000021269 0.000010460 48 6 0.000009930 0.000018271 0.000002124 49 6 -0.000003834 -0.000048947 0.000041705 50 1 -0.000048050 -0.000062046 0.000028981 51 1 -0.000001949 0.000007959 -0.000000659 52 1 0.000005281 0.000002716 -0.000004262 53 1 0.000009898 0.000005764 -0.000003158 54 1 0.000004558 -0.000005215 -0.000011488 55 8 -0.000050780 -0.000016108 0.000047500 56 1 0.000031847 -0.000037262 -0.000025279 57 8 0.000056123 0.000056462 0.000036114 58 1 0.000003587 0.000051975 -0.000025726 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189781 RMS 0.000037594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329088 RMS 0.000052692 Search for a local minimum. Step number 14 out of a maximum of 319 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 7 8 9 10 11 12 13 14 DE= 3.10D-05 DEPred=-1.99D-06 R=-1.56D+01 Trust test=-1.56D+01 RLast= 8.61D-02 DXMaxT set to 1.78D-01 ITU= -1 0 1 1 -1 1 0 0 1 -1 1 1 0 0 Eigenvalues --- 0.00098 0.00341 0.00363 0.00400 0.00407 Eigenvalues --- 0.00722 0.00855 0.00907 0.00929 0.01443 Eigenvalues --- 0.01531 0.01656 0.01770 0.01835 0.02034 Eigenvalues --- 0.02221 0.02243 0.02255 0.02264 0.02267 Eigenvalues --- 0.02276 0.02286 0.02287 0.02289 0.02290 Eigenvalues --- 0.02294 0.02298 0.02298 0.02299 0.02300 Eigenvalues --- 0.02301 0.02303 0.02307 0.02307 0.02308 Eigenvalues --- 0.02309 0.02314 0.02321 0.02460 0.02976 Eigenvalues --- 0.03501 0.04506 0.04692 0.04988 0.05192 Eigenvalues --- 0.05292 0.05527 0.05534 0.05556 0.05656 Eigenvalues --- 0.05687 0.05695 0.05711 0.06045 0.06606 Eigenvalues --- 0.07315 0.07708 0.10324 0.13578 0.15032 Eigenvalues --- 0.15336 0.15864 0.15955 0.15975 0.15995 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16006 0.16011 0.16019 0.16053 0.16138 Eigenvalues --- 0.16214 0.21444 0.21931 0.21993 0.21997 Eigenvalues --- 0.22001 0.22001 0.22021 0.22114 0.22357 Eigenvalues --- 0.23289 0.23465 0.23696 0.24139 0.24816 Eigenvalues --- 0.25014 0.25087 0.25204 0.26747 0.27423 Eigenvalues --- 0.28622 0.29197 0.29331 0.29647 0.30082 Eigenvalues --- 0.31617 0.32958 0.33813 0.33935 0.34317 Eigenvalues --- 0.34610 0.35032 0.35061 0.35085 0.35141 Eigenvalues --- 0.35174 0.35188 0.35204 0.35229 0.35266 Eigenvalues --- 0.35776 0.35830 0.35913 0.35941 0.35960 Eigenvalues --- 0.35963 0.35967 0.35981 0.35995 0.36002 Eigenvalues --- 0.36010 0.36013 0.36017 0.36076 0.36443 Eigenvalues --- 0.36601 0.36894 0.38519 0.43119 0.43368 Eigenvalues --- 0.43512 0.43567 0.43615 0.44040 0.44613 Eigenvalues --- 0.46966 0.47463 0.47556 0.47854 0.47948 Eigenvalues --- 0.48048 0.48198 0.48357 0.48384 0.48450 Eigenvalues --- 0.48531 0.48774 0.50391 0.54727 0.57409 Eigenvalues --- 0.59875 0.90344 0.95202 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-5.31213982D-06. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00896644 RMS(Int)= 0.00003752 Iteration 2 RMS(Cart)= 0.00006280 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90195 -0.00003 0.00000 -0.00002 -0.00002 2.90192 R2 2.89880 0.00003 0.00000 -0.00002 -0.00002 2.89878 R3 2.90490 -0.00004 0.00000 -0.00002 -0.00002 2.90488 R4 2.80586 0.00000 0.00000 0.00006 0.00006 2.80592 R5 2.05785 -0.00001 0.00000 -0.00005 -0.00005 2.05780 R6 2.06405 -0.00001 0.00000 -0.00001 -0.00001 2.06404 R7 2.06338 -0.00005 0.00000 -0.00003 -0.00003 2.06336 R8 2.06470 -0.00002 0.00000 -0.00003 -0.00003 2.06467 R9 2.06148 -0.00001 0.00000 0.00003 0.00003 2.06151 R10 2.06529 -0.00000 0.00000 0.00003 0.00003 2.06531 R11 2.06439 -0.00002 0.00000 -0.00002 -0.00002 2.06437 R12 2.06422 -0.00002 0.00000 0.00003 0.00003 2.06425 R13 2.05870 -0.00003 0.00000 -0.00001 -0.00001 2.05869 R14 2.53390 -0.00000 0.00000 0.00032 0.00032 2.53422 R15 1.92372 -0.00003 0.00000 -0.00008 -0.00008 1.92364 R16 2.93546 0.00009 0.00000 0.00002 0.00002 2.93548 R17 2.32845 0.00009 0.00000 -0.00006 -0.00006 2.32839 R18 2.89263 0.00007 0.00000 -0.00015 -0.00015 2.89248 R19 2.80692 0.00015 0.00000 0.00050 0.00050 2.80742 R20 2.05913 0.00002 0.00000 -0.00001 -0.00001 2.05912 R21 2.64176 0.00005 0.00000 0.00024 0.00024 2.64200 R22 2.63346 0.00003 0.00000 -0.00019 -0.00019 2.63327 R23 2.62618 0.00000 0.00000 -0.00008 -0.00008 2.62611 R24 2.04771 -0.00003 0.00000 0.00004 0.00004 2.04775 R25 2.63222 -0.00007 0.00000 0.00008 0.00008 2.63229 R26 2.04768 -0.00001 0.00000 -0.00000 -0.00000 2.04768 R27 2.62664 -0.00003 0.00000 -0.00009 -0.00009 2.62656 R28 2.04727 -0.00000 0.00000 0.00000 0.00000 2.04728 R29 2.63316 -0.00005 0.00000 0.00010 0.00010 2.63326 R30 2.04763 -0.00000 0.00000 0.00000 0.00000 2.04763 R31 2.04481 -0.00001 0.00000 -0.00006 -0.00006 2.04474 R32 2.79055 0.00012 0.00000 -0.00028 -0.00028 2.79028 R33 2.56962 0.00001 0.00000 0.00041 0.00041 2.57003 R34 2.86534 -0.00008 0.00000 0.00010 0.00010 2.86544 R35 2.05239 -0.00003 0.00000 -0.00005 -0.00005 2.05233 R36 2.06392 0.00003 0.00000 0.00002 0.00002 2.06394 R37 2.64060 -0.00008 0.00000 -0.00008 -0.00008 2.64053 R38 2.63535 -0.00004 0.00000 0.00006 0.00006 2.63541 R39 2.62616 -0.00002 0.00000 -0.00001 -0.00001 2.62615 R40 2.04876 -0.00003 0.00000 -0.00003 -0.00003 2.04873 R41 2.63394 -0.00005 0.00000 -0.00003 -0.00003 2.63390 R42 2.04757 -0.00001 0.00000 -0.00001 -0.00001 2.04756 R43 2.62759 0.00000 0.00000 0.00002 0.00002 2.62761 R44 2.04744 -0.00001 0.00000 0.00000 0.00000 2.04744 R45 2.63279 -0.00004 0.00000 -0.00002 -0.00002 2.63277 R46 2.04755 -0.00001 0.00000 -0.00001 -0.00001 2.04754 R47 2.04955 -0.00001 0.00000 0.00000 0.00000 2.04955 R48 2.83963 0.00002 0.00000 0.00012 0.00012 2.83975 R49 2.33925 -0.00002 0.00000 -0.00021 -0.00021 2.33905 R50 2.63893 -0.00005 0.00000 -0.00024 -0.00024 2.63869 R51 2.63887 0.00005 0.00000 0.00017 0.00017 2.63904 R52 2.62672 -0.00002 0.00000 0.00008 0.00008 2.62681 R53 2.04668 -0.00001 0.00000 0.00001 0.00001 2.04669 R54 2.63193 -0.00004 0.00000 -0.00007 -0.00007 2.63186 R55 2.04705 -0.00001 0.00000 -0.00000 -0.00000 2.04705 R56 2.63028 -0.00003 0.00000 0.00004 0.00004 2.63033 R57 2.04715 -0.00000 0.00000 0.00000 0.00000 2.04715 R58 2.62887 -0.00003 0.00000 -0.00004 -0.00004 2.62883 R59 2.04695 -0.00001 0.00000 0.00000 0.00000 2.04696 R60 2.04721 -0.00006 0.00000 -0.00009 -0.00009 2.04713 A1 1.91331 0.00000 0.00000 -0.00005 -0.00005 1.91326 A2 1.93153 -0.00001 0.00000 0.00003 0.00003 1.93156 A3 1.92529 0.00003 0.00000 0.00029 0.00029 1.92558 A4 1.91417 -0.00001 0.00000 -0.00015 -0.00015 1.91403 A5 1.85146 -0.00001 0.00000 -0.00003 -0.00003 1.85143 A6 1.92643 -0.00001 0.00000 -0.00010 -0.00010 1.92633 A7 1.93912 -0.00002 0.00000 -0.00003 -0.00003 1.93909 A8 1.91337 -0.00001 0.00000 -0.00011 -0.00011 1.91326 A9 1.93003 0.00000 0.00000 -0.00006 -0.00006 1.92998 A10 1.89535 0.00001 0.00000 0.00017 0.00017 1.89552 A11 1.89513 0.00002 0.00000 0.00004 0.00004 1.89517 A12 1.88978 0.00000 0.00000 -0.00001 -0.00001 1.88978 A13 1.93801 0.00000 0.00000 0.00003 0.00003 1.93804 A14 1.91789 0.00000 0.00000 -0.00003 -0.00003 1.91786 A15 1.93936 -0.00001 0.00000 0.00006 0.00006 1.93943 A16 1.88767 0.00000 0.00000 0.00003 0.00003 1.88770 A17 1.89378 -0.00000 0.00000 0.00000 0.00000 1.89378 A18 1.88555 0.00000 0.00000 -0.00011 -0.00011 1.88544 A19 1.93104 -0.00000 0.00000 -0.00001 -0.00001 1.93104 A20 1.91667 -0.00002 0.00000 0.00007 0.00007 1.91674 A21 1.93770 0.00002 0.00000 0.00013 0.00013 1.93783 A22 1.88629 0.00001 0.00000 -0.00006 -0.00006 1.88623 A23 1.89792 -0.00001 0.00000 -0.00001 -0.00001 1.89791 A24 1.89303 0.00001 0.00000 -0.00013 -0.00013 1.89289 A25 2.21133 0.00011 0.00000 0.00003 0.00003 2.21136 A26 2.05741 -0.00008 0.00000 -0.00037 -0.00037 2.05703 A27 2.00816 -0.00003 0.00000 -0.00017 -0.00018 2.00798 A28 2.03986 -0.00008 0.00000 0.00027 0.00027 2.04013 A29 2.18368 0.00003 0.00000 -0.00021 -0.00021 2.18347 A30 2.05943 0.00004 0.00000 -0.00007 -0.00007 2.05936 A31 1.98135 -0.00033 0.00000 -0.00037 -0.00037 1.98098 A32 2.03324 0.00004 0.00000 0.00058 0.00058 2.03383 A33 1.77935 0.00011 0.00000 0.00020 0.00020 1.77955 A34 1.96828 0.00027 0.00000 0.00007 0.00007 1.96835 A35 1.85397 -0.00003 0.00000 -0.00019 -0.00019 1.85378 A36 1.81839 -0.00006 0.00000 -0.00038 -0.00038 1.81800 A37 2.07209 0.00026 0.00000 -0.00074 -0.00074 2.07135 A38 2.14054 -0.00019 0.00000 0.00074 0.00074 2.14127 A39 2.06864 -0.00007 0.00000 0.00008 0.00008 2.06872 A40 2.11007 0.00001 0.00000 -0.00006 -0.00006 2.11001 A41 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0.00038 0.00038 -1.75722 D51 1.39238 -0.00017 0.00000 -0.00011 -0.00011 1.39227 D52 2.18921 0.00003 0.00000 0.00025 0.00025 2.18946 D53 -0.94398 -0.00000 0.00000 -0.00025 -0.00025 -0.94423 D54 0.18642 -0.00003 0.00000 0.00066 0.00066 0.18708 D55 -2.94677 -0.00006 0.00000 0.00016 0.00016 -2.94661 D56 -3.09299 -0.00000 0.00000 -0.00158 -0.00158 -3.09456 D57 0.04757 -0.00002 0.00000 -0.00185 -0.00185 0.04572 D58 -0.01616 -0.00002 0.00000 -0.00027 -0.00027 -0.01643 D59 3.12439 -0.00004 0.00000 -0.00054 -0.00054 3.12386 D60 3.08580 0.00002 0.00000 0.00134 0.00135 3.08714 D61 -0.06161 0.00001 0.00000 0.00073 0.00073 -0.06087 D62 0.01166 0.00003 0.00000 0.00004 0.00004 0.01170 D63 -3.13574 0.00002 0.00000 -0.00057 -0.00057 -3.13631 D64 0.00955 0.00001 0.00000 0.00025 0.00026 0.00980 D65 -3.13863 0.00000 0.00000 -0.00010 -0.00010 -3.13874 D66 -3.13102 0.00002 0.00000 0.00052 0.00052 -3.13049 D67 0.00399 0.00002 0.00000 0.00017 0.00017 0.00415 D68 0.00184 0.00001 0.00000 -0.00001 -0.00001 0.00183 D69 3.14071 -0.00001 0.00000 -0.00037 -0.00037 3.14034 D70 -3.13313 0.00001 0.00000 0.00035 0.00035 -3.13279 D71 0.00574 -0.00000 0.00000 -0.00001 -0.00001 0.00573 D72 -0.00629 -0.00001 0.00000 -0.00021 -0.00021 -0.00650 D73 3.13952 -0.00001 0.00000 -0.00012 -0.00012 3.13940 D74 3.13803 0.00001 0.00000 0.00014 0.00014 3.13817 D75 0.00065 0.00001 0.00000 0.00024 0.00024 0.00089 D76 -0.00057 -0.00001 0.00000 0.00020 0.00020 -0.00037 D77 -3.13643 0.00000 0.00000 0.00081 0.00081 -3.13563 D78 3.13684 -0.00001 0.00000 0.00010 0.00010 3.13694 D79 0.00097 0.00000 0.00000 0.00071 0.00071 0.00168 D80 1.10604 -0.00000 0.00000 -0.00037 -0.00037 1.10567 D81 -3.05755 0.00001 0.00000 -0.00008 -0.00008 -3.05763 D82 -1.03254 -0.00002 0.00000 -0.00027 -0.00027 -1.03281 D83 -2.04419 0.00004 0.00000 0.00014 0.00014 -2.04405 D84 0.07540 0.00005 0.00000 0.00043 0.00043 0.07583 D85 2.10042 0.00002 0.00000 0.00024 0.00024 2.10065 D86 2.89614 0.00017 0.00000 0.00087 0.00087 2.89701 D87 -0.22387 0.00006 0.00000 -0.00044 -0.00044 -0.22431 D88 -0.23636 0.00012 0.00000 0.00033 0.00033 -0.23603 D89 2.92681 0.00002 0.00000 -0.00097 -0.00097 2.92584 D90 1.09668 0.00002 0.00000 0.00067 0.00067 1.09735 D91 -2.09080 0.00003 0.00000 0.00098 0.00098 -2.08982 D92 -1.00894 -0.00001 0.00000 0.00017 0.00017 -1.00877 D93 2.08677 0.00000 0.00000 0.00048 0.00048 2.08725 D94 -3.05376 0.00000 0.00000 0.00076 0.00076 -3.05300 D95 0.04194 0.00001 0.00000 0.00107 0.00107 0.04301 D96 3.09881 0.00002 0.00000 0.00020 0.00020 3.09901 D97 -0.04250 0.00003 0.00000 0.00031 0.00031 -0.04219 D98 0.00246 0.00001 0.00000 -0.00010 -0.00010 0.00236 D99 -3.13885 0.00002 0.00000 0.00000 0.00000 -3.13884 D100 -3.09717 -0.00002 0.00000 -0.00029 -0.00029 -3.09745 D101 0.04118 -0.00003 0.00000 -0.00043 -0.00043 0.04075 D102 -0.00055 -0.00001 0.00000 0.00002 0.00002 -0.00054 D103 3.13779 -0.00002 0.00000 -0.00013 -0.00013 3.13766 D104 -0.00256 0.00000 0.00000 0.00018 0.00018 -0.00238 D105 -3.14071 0.00000 0.00000 0.00010 0.00010 -3.14061 D106 3.13875 -0.00001 0.00000 0.00007 0.00007 3.13882 D107 0.00059 -0.00001 0.00000 -0.00000 -0.00000 0.00059 D108 0.00072 -0.00001 0.00000 -0.00017 -0.00017 0.00055 D109 -3.14076 -0.00001 0.00000 0.00006 0.00006 -3.14070 D110 3.13886 -0.00001 0.00000 -0.00009 -0.00009 3.13877 D111 -0.00262 -0.00001 0.00000 0.00014 0.00014 -0.00248 D112 0.00117 0.00001 0.00000 0.00008 0.00008 0.00126 D113 3.14038 0.00000 0.00000 0.00012 0.00012 3.14050 D114 -3.14053 0.00001 0.00000 -0.00015 -0.00015 -3.14068 D115 -0.00132 0.00000 0.00000 -0.00011 -0.00011 -0.00143 D116 -0.00126 -0.00000 0.00000 -0.00001 -0.00001 -0.00126 D117 -3.13960 0.00001 0.00000 0.00014 0.00014 -3.13946 D118 -3.14047 0.00000 0.00000 -0.00004 -0.00004 -3.14052 D119 0.00437 0.00002 0.00000 0.00010 0.00010 0.00447 D120 2.20743 -0.00002 0.00000 0.00119 0.00119 2.20861 D121 -1.03766 0.00001 0.00000 0.00137 0.00137 -1.03628 D122 -0.95509 0.00009 0.00000 0.00245 0.00245 -0.95264 D123 2.08301 0.00011 0.00000 0.00264 0.00264 2.08565 D124 3.06418 0.00003 0.00000 0.00006 0.00006 3.06424 D125 -0.08026 0.00003 0.00000 -0.00003 -0.00003 -0.08029 D126 0.02393 -0.00001 0.00000 -0.00009 -0.00009 0.02385 D127 -3.12051 -0.00001 0.00000 -0.00018 -0.00018 -3.12069 D128 -3.04067 -0.00001 0.00000 -0.00015 -0.00015 -3.04082 D129 0.08637 -0.00000 0.00000 0.00052 0.00052 0.08689 D130 -0.00344 0.00000 0.00000 0.00007 0.00007 -0.00338 D131 3.12360 0.00001 0.00000 0.00073 0.00073 3.12433 D132 -0.02535 0.00001 0.00000 0.00003 0.00003 -0.02532 D133 3.12408 0.00000 0.00000 -0.00004 -0.00004 3.12404 D134 3.11911 0.00001 0.00000 0.00012 0.00012 3.11924 D135 -0.01465 0.00000 0.00000 0.00005 0.00005 -0.01459 D136 0.00614 -0.00000 0.00000 0.00005 0.00005 0.00619 D137 -3.13133 -0.00000 0.00000 -0.00000 -0.00000 -3.13133 D138 3.13987 0.00000 0.00000 0.00011 0.00011 3.13999 D139 0.00240 0.00000 0.00000 0.00007 0.00007 0.00247 D140 0.01435 -0.00000 0.00000 -0.00006 -0.00006 0.01428 D141 -3.12832 -0.00000 0.00000 -0.00014 -0.00014 -3.12846 D142 -3.13136 -0.00000 0.00000 -0.00002 -0.00002 -3.13138 D143 0.00915 -0.00000 0.00000 -0.00010 -0.00010 0.00906 D144 -0.01566 0.00000 0.00000 0.00001 0.00001 -0.01566 D145 3.14042 -0.00001 0.00000 -0.00066 -0.00066 3.13977 D146 3.12700 0.00000 0.00000 0.00008 0.00008 3.12708 D147 -0.00010 -0.00001 0.00000 -0.00058 -0.00058 -0.00068 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.059131 0.001800 NO RMS Displacement 0.008968 0.001200 NO Predicted change in Energy=-2.658001D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 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 2.937838 0.039906 2.060363 2 6 0 3.524408 -1.348699 1.767313 3 1 0 3.932396 -1.397090 0.758849 4 1 0 4.324909 -1.566139 2.477887 5 1 0 2.757180 -2.118827 1.869644 6 6 0 2.349520 0.062118 3.476852 7 1 0 1.572256 -0.697228 3.590754 8 1 0 3.133535 -0.141659 4.207512 9 1 0 1.916968 1.038728 3.708364 10 6 0 4.020067 1.124081 1.932633 11 1 0 3.608894 2.108288 2.168542 12 1 0 4.833358 0.919904 2.632707 13 1 0 4.431274 1.149081 0.924118 14 7 0 1.807658 0.326927 1.141108 15 6 0 1.857894 0.382666 -0.197844 16 6 0 0.540235 0.746193 -0.935837 17 6 0 0.300685 2.253619 -1.050373 18 6 0 -0.782218 2.705042 -1.810757 19 6 0 -1.010007 4.063946 -1.991563 20 6 0 -0.148853 4.999380 -1.422628 21 6 0 0.938357 4.560012 -0.676446 22 6 0 1.161156 3.196877 -0.492158 23 1 0 2.011278 2.879976 0.097465 24 1 0 1.617370 5.276745 -0.229970 25 1 0 -0.323691 6.059277 -1.563139 26 1 0 -1.856893 4.392102 -2.582537 27 1 0 -1.455768 1.990349 -2.268774 28 7 0 -0.677277 -0.000218 -0.526427 29 6 0 -1.077355 -1.105350 -1.420195 30 6 0 -0.062897 -2.228676 -1.511072 31 6 0 0.270674 -2.985373 -0.384748 32 6 0 1.163135 -4.045946 -0.484591 33 6 0 1.733894 -4.367713 -1.714787 34 6 0 1.406550 -3.621965 -2.841782 35 6 0 0.513136 -2.558012 -2.737709 36 1 0 0.260115 -1.981207 -3.620645 37 1 0 1.846215 -3.864346 -3.801961 38 1 0 2.428961 -5.195255 -1.791888 39 1 0 1.412305 -4.625025 0.396660 40 1 0 -0.169503 -2.745241 0.576470 41 1 0 -2.018877 -1.503605 -1.053554 42 1 0 -1.262442 -0.701905 -2.418122 43 6 0 -1.362319 0.341661 0.597601 44 6 0 -2.743865 -0.203122 0.827252 45 6 0 -3.014821 -0.857771 2.030485 46 6 0 -4.304067 -1.292608 2.315071 47 6 0 -5.337806 -1.050180 1.413802 48 6 0 -5.076631 -0.377843 0.223357 49 6 0 -3.782641 0.036791 -0.074773 50 1 0 -3.586322 0.558059 -1.003890 51 1 0 -5.879501 -0.176170 -0.475252 52 1 0 -6.344190 -1.380899 1.640448 53 1 0 -4.503345 -1.814196 3.243330 54 1 0 -2.213777 -1.027109 2.739482 55 8 0 -0.884596 1.114544 1.438141 56 1 0 0.742503 0.392611 -1.946473 57 8 0 2.867759 0.192061 -0.877544 58 1 0 0.922402 0.616775 1.551627 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1559768 0.1448403 0.1099275 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2946.8505985096 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 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= 58. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.30D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.98D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269281/Gau-39966.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000064 -0.000060 0.000946 Ang= 0.11 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= 47736363. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2533. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3238 1364. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 5.83D-15 for 3262 3238. Error on total polarization charges = 0.02375 SCF Done: E(RB3LYP) = -1267.99974597 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015272 -0.000004033 0.000004243 2 6 -0.000009406 -0.000041595 0.000004931 3 1 -0.000004732 0.000017939 -0.000010275 4 1 0.000010941 -0.000005178 -0.000008054 5 1 0.000005317 0.000029594 -0.000018053 6 6 -0.000075578 0.000013147 0.000008808 7 1 0.000008390 0.000004586 -0.000010385 8 1 0.000012783 -0.000016460 -0.000007892 9 1 0.000012703 -0.000008709 0.000009699 10 6 0.000002432 0.000021926 0.000015116 11 1 0.000013323 0.000006480 0.000015540 12 1 -0.000005551 -0.000029267 -0.000001297 13 1 -0.000010160 -0.000016004 -0.000014485 14 7 0.000120424 -0.000038470 -0.000011799 15 6 -0.000155358 0.000081735 -0.000119384 16 6 -0.000082417 -0.000060092 0.000205334 17 6 0.000070386 -0.000056003 0.000048845 18 6 -0.000004924 0.000070355 -0.000014165 19 6 0.000002911 0.000046313 -0.000048337 20 6 -0.000001567 -0.000069824 0.000022266 21 6 -0.000031292 0.000024163 0.000081729 22 6 0.000020396 0.000038439 -0.000138483 23 1 0.000026431 -0.000004842 0.000004960 24 1 -0.000002406 -0.000005079 -0.000000395 25 1 0.000009754 0.000003620 0.000003513 26 1 -0.000007951 0.000005130 0.000000699 27 1 0.000036588 -0.000003729 -0.000039160 28 7 -0.000120416 -0.000002627 -0.000295633 29 6 0.000033734 -0.000062616 0.000195655 30 6 0.000026292 -0.000063300 0.000034550 31 6 -0.000016849 0.000017442 -0.000049020 32 6 0.000040077 0.000017784 0.000010163 33 6 -0.000037046 -0.000017678 0.000000288 34 6 -0.000023409 -0.000040963 -0.000007005 35 6 -0.000016988 0.000044804 -0.000038359 36 1 -0.000008681 -0.000025607 0.000017764 37 1 -0.000005029 0.000000196 -0.000016563 38 1 0.000002383 0.000012066 -0.000016771 39 1 0.000002663 -0.000014712 -0.000002619 40 1 0.000014445 -0.000047034 0.000012771 41 1 -0.000010173 0.000030696 -0.000003549 42 1 0.000032503 0.000016834 -0.000053639 43 6 -0.000011019 0.000106550 0.000295422 44 6 0.000217606 0.000003543 -0.000132635 45 6 -0.000033370 0.000013775 -0.000005064 46 6 0.000006629 0.000010255 -0.000002875 47 6 0.000000217 0.000006967 0.000002428 48 6 0.000001180 0.000020645 0.000002160 49 6 -0.000066549 -0.000059205 0.000092225 50 1 -0.000021839 -0.000050704 0.000004731 51 1 0.000003706 0.000011705 -0.000002154 52 1 0.000005582 0.000002467 -0.000003271 53 1 0.000008953 0.000007564 -0.000003098 54 1 0.000011290 -0.000003482 -0.000018948 55 8 -0.000068010 0.000041746 -0.000050730 56 1 0.000006415 -0.000006688 -0.000033267 57 8 0.000069215 0.000031286 0.000061325 58 1 -0.000020222 -0.000005853 0.000022200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295633 RMS 0.000057058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322116 RMS 0.000043078 Search for a local minimum. Step number 15 out of a maximum of 319 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 7 8 9 10 11 12 13 14 15 DE= -3.99D-06 DEPred=-2.66D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 4.24D-02 DXNew= 3.0000D-01 1.2726D-01 Trust test= 1.50D+00 RLast= 4.24D-02 DXMaxT set to 1.78D-01 ITU= 1 -1 0 1 1 -1 1 0 0 1 -1 1 1 0 0 Eigenvalues --- 0.00135 0.00348 0.00362 0.00374 0.00404 Eigenvalues --- 0.00718 0.00856 0.00926 0.00926 0.01480 Eigenvalues --- 0.01543 0.01641 0.01789 0.01835 0.02025 Eigenvalues --- 0.02223 0.02241 0.02258 0.02266 0.02268 Eigenvalues --- 0.02278 0.02285 0.02287 0.02288 0.02291 Eigenvalues --- 0.02294 0.02298 0.02298 0.02299 0.02300 Eigenvalues --- 0.02302 0.02302 0.02306 0.02308 0.02308 Eigenvalues --- 0.02309 0.02314 0.02323 0.02421 0.03008 Eigenvalues --- 0.03394 0.04480 0.04674 0.05058 0.05263 Eigenvalues --- 0.05402 0.05527 0.05534 0.05571 0.05669 Eigenvalues --- 0.05685 0.05706 0.05716 0.06075 0.06664 Eigenvalues --- 0.07285 0.07728 0.10335 0.13599 0.15052 Eigenvalues --- 0.15341 0.15882 0.15957 0.15981 0.15995 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16005 Eigenvalues --- 0.16010 0.16013 0.16025 0.16039 0.16140 Eigenvalues --- 0.16216 0.21555 0.21983 0.21994 0.21998 Eigenvalues --- 0.22001 0.22007 0.22024 0.22145 0.22704 Eigenvalues --- 0.23349 0.23458 0.23862 0.24172 0.24714 Eigenvalues --- 0.25029 0.25105 0.25223 0.26512 0.27754 Eigenvalues --- 0.28159 0.28994 0.29309 0.29665 0.29896 Eigenvalues --- 0.31641 0.33004 0.33845 0.34116 0.34411 Eigenvalues --- 0.34730 0.35035 0.35068 0.35084 0.35148 Eigenvalues --- 0.35179 0.35192 0.35204 0.35242 0.35448 Eigenvalues --- 0.35808 0.35833 0.35913 0.35937 0.35952 Eigenvalues --- 0.35961 0.35966 0.35980 0.35997 0.36002 Eigenvalues --- 0.36011 0.36015 0.36018 0.36077 0.36416 Eigenvalues --- 0.36630 0.37212 0.38332 0.42359 0.43266 Eigenvalues --- 0.43525 0.43569 0.43626 0.44001 0.44471 Eigenvalues --- 0.44836 0.47472 0.47612 0.47833 0.47907 Eigenvalues --- 0.48053 0.48204 0.48334 0.48408 0.48474 Eigenvalues --- 0.48560 0.48775 0.49027 0.56979 0.57981 Eigenvalues --- 0.59105 0.90967 0.95173 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.38957584D-06. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T RFO-DIIS coefs: 1.18751 -0.46875 -0.11660 0.34394 -0.01936 RFO-DIIS coefs: -0.03174 0.08937 -0.00013 0.02866 -0.01291 Iteration 1 RMS(Cart)= 0.01037111 RMS(Int)= 0.00002452 Iteration 2 RMS(Cart)= 0.00004321 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90192 -0.00003 -0.00006 -0.00000 -0.00006 2.90187 R2 2.89878 0.00004 0.00008 0.00006 0.00014 2.89892 R3 2.90488 -0.00002 -0.00014 0.00004 -0.00010 2.90477 R4 2.80592 -0.00002 -0.00006 0.00001 -0.00005 2.80587 R5 2.05780 -0.00000 -0.00000 -0.00000 -0.00001 2.05780 R6 2.06404 -0.00001 -0.00000 -0.00002 -0.00002 2.06402 R7 2.06336 -0.00004 -0.00008 0.00001 -0.00007 2.06328 R8 2.06467 -0.00001 -0.00002 0.00000 -0.00002 2.06465 R9 2.06151 -0.00002 -0.00003 -0.00003 -0.00006 2.06145 R10 2.06531 -0.00001 -0.00004 0.00000 -0.00003 2.06528 R11 2.06437 -0.00002 -0.00003 -0.00001 -0.00004 2.06433 R12 2.06425 -0.00002 -0.00003 -0.00003 -0.00006 2.06419 R13 2.05869 -0.00001 -0.00008 0.00007 -0.00002 2.05867 R14 2.53422 -0.00009 -0.00031 -0.00002 -0.00033 2.53389 R15 1.92364 0.00000 0.00002 0.00003 0.00004 1.92369 R16 2.93548 0.00002 0.00041 -0.00006 0.00035 2.93582 R17 2.32839 0.00009 0.00018 -0.00002 0.00016 2.32855 R18 2.89248 0.00010 0.00017 0.00018 0.00035 2.89282 R19 2.80742 0.00002 -0.00021 -0.00013 -0.00034 2.80709 R20 2.05912 -0.00001 0.00007 -0.00009 -0.00002 2.05910 R21 2.64200 0.00001 -0.00018 0.00006 -0.00012 2.64188 R22 2.63327 0.00008 0.00027 0.00006 0.00033 2.63360 R23 2.62611 0.00002 0.00010 0.00001 0.00011 2.62622 R24 2.04775 -0.00001 -0.00013 0.00009 -0.00004 2.04771 R25 2.63229 -0.00008 -0.00020 -0.00002 -0.00022 2.63208 R26 2.04768 -0.00001 -0.00001 -0.00000 -0.00001 2.04766 R27 2.62656 0.00000 0.00000 0.00005 0.00006 2.62661 R28 2.04728 -0.00000 -0.00002 0.00001 -0.00001 2.04727 R29 2.63326 -0.00008 -0.00013 -0.00009 -0.00021 2.63305 R30 2.04763 -0.00000 -0.00001 0.00000 -0.00001 2.04763 R31 2.04474 -0.00001 -0.00004 0.00002 -0.00002 2.04472 R32 2.79028 0.00014 0.00057 0.00015 0.00072 2.79100 R33 2.57003 -0.00016 -0.00018 -0.00007 -0.00025 2.56978 R34 2.86544 -0.00010 -0.00009 -0.00018 -0.00027 2.86517 R35 2.05233 -0.00002 -0.00010 -0.00008 -0.00018 2.05215 R36 2.06394 0.00004 -0.00005 0.00011 0.00006 2.06400 R37 2.64053 -0.00004 -0.00005 0.00004 -0.00002 2.64051 R38 2.63541 -0.00007 -0.00007 -0.00007 -0.00014 2.63528 R39 2.62615 -0.00001 -0.00002 0.00002 0.00000 2.62615 R40 2.04873 -0.00001 -0.00002 0.00001 -0.00001 2.04872 R41 2.63390 -0.00004 -0.00007 0.00001 -0.00006 2.63384 R42 2.04756 -0.00001 -0.00002 0.00001 -0.00001 2.04755 R43 2.62761 0.00000 -0.00003 0.00004 0.00001 2.62762 R44 2.04744 -0.00001 -0.00002 -0.00000 -0.00002 2.04743 R45 2.63277 -0.00004 -0.00007 -0.00000 -0.00007 2.63270 R46 2.04754 -0.00001 -0.00003 0.00000 -0.00002 2.04752 R47 2.04955 -0.00001 -0.00004 0.00002 -0.00002 2.04953 R48 2.83975 -0.00003 0.00000 0.00001 0.00001 2.83976 R49 2.33905 0.00009 0.00011 0.00005 0.00016 2.33920 R50 2.63869 0.00001 0.00004 0.00004 0.00009 2.63878 R51 2.63904 0.00002 0.00000 0.00002 0.00002 2.63906 R52 2.62681 -0.00003 -0.00006 -0.00001 -0.00007 2.62673 R53 2.04669 -0.00001 -0.00003 -0.00001 -0.00004 2.04665 R54 2.63186 -0.00003 -0.00005 0.00000 -0.00005 2.63181 R55 2.04705 -0.00001 -0.00002 -0.00000 -0.00002 2.04702 R56 2.63033 -0.00002 -0.00007 0.00003 -0.00005 2.63028 R57 2.04715 -0.00000 -0.00002 0.00001 -0.00001 2.04714 R58 2.62883 -0.00003 -0.00002 -0.00003 -0.00004 2.62879 R59 2.04696 -0.00001 -0.00002 0.00000 -0.00002 2.04694 R60 2.04713 -0.00002 -0.00007 0.00002 -0.00005 2.04707 A1 1.91326 0.00001 0.00010 -0.00003 0.00007 1.91333 A2 1.93156 -0.00001 0.00000 -0.00010 -0.00010 1.93146 A3 1.92558 0.00001 -0.00004 0.00011 0.00008 1.92566 A4 1.91403 0.00001 -0.00011 0.00020 0.00009 1.91412 A5 1.85143 -0.00001 0.00000 -0.00009 -0.00009 1.85134 A6 1.92633 -0.00000 0.00004 -0.00009 -0.00005 1.92629 A7 1.93909 -0.00001 -0.00014 0.00011 -0.00003 1.93906 A8 1.91326 -0.00001 0.00014 -0.00014 -0.00001 1.91326 A9 1.92998 0.00001 -0.00000 0.00008 0.00007 1.93005 A10 1.89552 -0.00000 -0.00011 -0.00010 -0.00021 1.89531 A11 1.89517 0.00001 0.00011 0.00005 0.00017 1.89534 A12 1.88978 0.00000 0.00001 0.00000 0.00001 1.88978 A13 1.93804 -0.00000 0.00001 -0.00002 -0.00001 1.93803 A14 1.91786 0.00000 0.00005 0.00002 0.00007 1.91794 A15 1.93943 -0.00002 -0.00010 -0.00006 -0.00016 1.93926 A16 1.88770 0.00000 -0.00001 0.00007 0.00006 1.88776 A17 1.89378 0.00000 -0.00002 -0.00004 -0.00006 1.89372 A18 1.88544 0.00001 0.00008 0.00004 0.00012 1.88556 A19 1.93104 0.00001 -0.00007 0.00012 0.00004 1.93108 A20 1.91674 -0.00002 -0.00012 -0.00002 -0.00014 1.91660 A21 1.93783 -0.00000 0.00002 -0.00011 -0.00009 1.93774 A22 1.88623 0.00000 0.00008 0.00000 0.00008 1.88631 A23 1.89791 -0.00001 -0.00005 -0.00005 -0.00010 1.89781 A24 1.89289 0.00002 0.00016 0.00006 0.00022 1.89311 A25 2.21136 0.00007 0.00010 0.00012 0.00024 2.21160 A26 2.05703 -0.00005 0.00018 -0.00019 0.00001 2.05704 A27 2.00798 -0.00002 0.00006 0.00003 0.00011 2.00809 A28 2.04013 -0.00015 0.00010 -0.00023 -0.00013 2.04001 A29 2.18347 0.00009 -0.00005 0.00024 0.00019 2.18366 A30 2.05936 0.00005 -0.00006 -0.00001 -0.00007 2.05928 A31 1.98098 -0.00014 -0.00086 0.00029 -0.00057 1.98041 A32 2.03383 -0.00004 0.00009 -0.00010 -0.00001 2.03382 A33 1.77955 0.00008 -0.00021 0.00019 -0.00002 1.77953 A34 1.96835 0.00016 0.00073 -0.00014 0.00059 1.96895 A35 1.85378 -0.00004 0.00004 -0.00021 -0.00017 1.85361 A36 1.81800 -0.00001 0.00020 -0.00004 0.00016 1.81816 A37 2.07135 0.00015 0.00147 -0.00010 0.00137 2.07272 A38 2.14127 -0.00007 -0.00131 0.00021 -0.00110 2.14018 A39 2.06872 -0.00008 -0.00024 -0.00007 -0.00031 2.06841 A40 2.11001 0.00002 0.00005 0.00004 0.00008 2.11009 A41 2.09252 0.00004 0.00015 0.00013 0.00028 2.09279 A42 2.08066 -0.00006 -0.00019 -0.00017 -0.00036 2.08030 A43 2.09694 0.00002 0.00015 -0.00001 0.00014 2.09708 A44 2.08887 -0.00001 -0.00010 -0.00003 -0.00013 2.08873 A45 2.09736 -0.00001 -0.00004 0.00004 -0.00001 2.09735 A46 2.08354 -0.00001 -0.00011 -0.00001 -0.00012 2.08342 A47 2.09931 0.00000 0.00005 0.00002 0.00007 2.09939 A48 2.10033 0.00000 0.00006 -0.00001 0.00005 2.10037 A49 2.10052 0.00000 -0.00001 0.00001 0.00001 2.10053 A50 2.09704 -0.00001 -0.00002 0.00002 -0.00000 2.09704 A51 2.08561 0.00000 0.00003 -0.00003 -0.00000 2.08561 A52 2.10653 0.00004 0.00016 0.00004 0.00020 2.10673 A53 2.10041 -0.00003 -0.00004 -0.00003 -0.00007 2.10034 A54 2.07623 -0.00002 -0.00011 -0.00002 -0.00013 2.07611 A55 2.01671 0.00003 -0.00009 -0.00035 -0.00043 2.01628 A56 2.11095 0.00005 0.00038 -0.00013 0.00026 2.11121 A57 2.15549 -0.00008 -0.00028 0.00048 0.00019 2.15569 A58 1.99267 0.00005 0.00016 -0.00015 0.00001 1.99269 A59 1.88075 -0.00001 0.00010 -0.00005 0.00006 1.88080 A60 1.89918 -0.00006 -0.00092 -0.00000 -0.00092 1.89826 A61 1.90558 -0.00004 0.00020 -0.00012 0.00007 1.90565 A62 1.90950 0.00003 0.00033 0.00011 0.00044 1.90994 A63 1.87234 0.00002 0.00012 0.00024 0.00036 1.87270 A64 2.10899 -0.00006 -0.00029 -0.00005 -0.00034 2.10866 A65 2.09902 0.00003 0.00037 -0.00006 0.00031 2.09933 A66 2.07430 0.00004 -0.00003 0.00009 0.00005 2.07435 A67 2.10445 -0.00001 0.00004 -0.00002 0.00002 2.10447 A68 2.09186 -0.00001 0.00000 -0.00000 0.00000 2.09186 A69 2.08688 0.00002 -0.00004 0.00003 -0.00002 2.08686 A70 2.09737 -0.00001 -0.00003 -0.00004 -0.00006 2.09730 A71 2.09107 -0.00000 -0.00002 0.00000 -0.00002 2.09105 A72 2.09475 0.00001 0.00005 0.00003 0.00008 2.09482 A73 2.08881 -0.00000 -0.00001 0.00001 -0.00001 2.08881 A74 2.09652 0.00000 0.00001 0.00000 0.00002 2.09654 A75 2.09786 -0.00000 -0.00000 -0.00001 -0.00001 2.09784 A76 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-0.00003 -0.00010 2.09230 A95 2.09556 0.00001 0.00005 0.00002 0.00007 2.09564 A96 2.09522 0.00000 0.00002 0.00001 0.00003 2.09524 A97 2.09647 0.00002 0.00007 0.00004 0.00011 2.09658 A98 2.09723 -0.00000 0.00002 0.00002 0.00004 2.09727 A99 2.08948 -0.00002 -0.00009 -0.00006 -0.00015 2.08933 A100 2.09702 0.00001 0.00006 0.00003 0.00009 2.09711 A101 2.09653 0.00005 0.00032 0.00003 0.00035 2.09688 A102 2.08956 -0.00006 -0.00038 -0.00007 -0.00045 2.08911 D1 3.12263 0.00001 -0.00005 0.00071 0.00066 3.12329 D2 -1.06542 -0.00001 -0.00019 0.00056 0.00037 -1.06505 D3 1.01688 -0.00000 -0.00009 0.00052 0.00042 1.01730 D4 -1.04716 0.00001 -0.00011 0.00087 0.00076 -1.04640 D5 1.04797 -0.00000 -0.00025 0.00072 0.00047 1.04845 D6 3.13027 -0.00000 -0.00016 0.00068 0.00052 3.13079 D7 1.08994 0.00001 -0.00009 0.00077 0.00068 1.09063 D8 -3.09811 -0.00001 -0.00023 0.00062 0.00039 -3.09771 D9 -1.01581 -0.00000 -0.00013 0.00058 0.00045 -1.01536 D10 -1.02360 -0.00001 0.00020 0.00027 0.00047 -1.02313 D11 1.06412 -0.00000 0.00023 0.00035 0.00058 1.06470 D12 -3.13328 -0.00000 0.00029 0.00038 0.00067 -3.13260 D13 3.13564 -0.00000 0.00020 0.00029 0.00049 3.13613 D14 -1.05983 0.00001 0.00022 0.00037 0.00060 -1.05923 D15 1.02596 0.00001 0.00029 0.00040 0.00069 1.02665 D16 1.05537 0.00000 0.00021 0.00034 0.00055 1.05592 D17 -3.14009 0.00001 0.00023 0.00042 0.00066 -3.13944 D18 -1.05431 0.00001 0.00030 0.00045 0.00075 -1.05356 D19 -3.11387 -0.00000 -0.00118 0.00035 -0.00083 -3.11470 D20 -1.03310 -0.00000 -0.00121 0.00042 -0.00080 -1.03389 D21 1.06023 0.00001 -0.00108 0.00041 -0.00068 1.05956 D22 -1.00093 0.00000 -0.00113 0.00038 -0.00075 -1.00168 D23 1.07984 0.00000 -0.00116 0.00044 -0.00071 1.07913 D24 -3.11001 0.00001 -0.00102 0.00043 -0.00059 -3.11061 D25 1.03265 -0.00001 -0.00117 0.00034 -0.00083 1.03182 D26 3.11342 -0.00001 -0.00120 0.00040 -0.00079 3.11263 D27 -1.07643 0.00000 -0.00106 0.00039 -0.00067 -1.07711 D28 -1.04879 0.00002 -0.00034 -0.00073 -0.00107 -1.04986 D29 2.22468 0.00001 -0.00413 -0.00040 -0.00453 2.22015 D30 -3.11964 0.00001 -0.00044 -0.00070 -0.00114 -3.12078 D31 0.15383 0.00000 -0.00423 -0.00037 -0.00460 0.14923 D32 1.09138 0.00001 -0.00033 -0.00084 -0.00118 1.09020 D33 -1.91833 0.00000 -0.00413 -0.00051 -0.00464 -1.92297 D34 -3.10953 0.00003 -0.00092 0.00005 -0.00088 -3.11041 D35 0.00839 0.00003 -0.00099 -0.00008 -0.00106 0.00733 D36 -0.09662 0.00003 0.00278 -0.00029 0.00249 -0.09413 D37 3.02130 0.00004 0.00272 -0.00042 0.00230 3.02361 D38 1.48439 0.00004 -0.00268 -0.00004 -0.00272 1.48167 D39 -0.84647 -0.00000 -0.00296 -0.00004 -0.00300 -0.84946 D40 -2.81282 -0.00002 -0.00311 -0.00006 -0.00317 -2.81599 D41 -1.63527 0.00004 -0.00262 0.00007 -0.00255 -1.63783 D42 2.31706 -0.00000 -0.00290 0.00007 -0.00283 2.31423 D43 0.35070 -0.00003 -0.00306 0.00005 -0.00301 0.34770 D44 3.03062 0.00000 0.01033 0.00048 0.01081 3.04143 D45 -0.04473 0.00001 0.01164 -0.00018 0.01147 -0.03326 D46 -0.89104 -0.00004 0.01033 0.00048 0.01082 -0.88023 D47 2.31680 -0.00004 0.01165 -0.00017 0.01147 2.32827 D48 1.08963 0.00000 0.01097 0.00024 0.01121 1.10083 D49 -1.98572 0.00001 0.01228 -0.00042 0.01186 -1.97386 D50 -1.75722 -0.00009 0.00021 0.00039 0.00061 -1.75662 D51 1.39227 -0.00011 -0.00270 -0.00028 -0.00298 1.38929 D52 2.18946 0.00000 0.00064 0.00021 0.00085 2.19031 D53 -0.94423 -0.00002 -0.00227 -0.00046 -0.00274 -0.94697 D54 0.18708 -0.00002 0.00013 0.00055 0.00068 0.18776 D55 -2.94661 -0.00004 -0.00279 -0.00013 -0.00291 -2.94952 D56 -3.09456 -0.00001 0.00102 -0.00043 0.00058 -3.09398 D57 0.04572 -0.00001 0.00123 -0.00041 0.00082 0.04654 D58 -0.01643 -0.00001 -0.00029 0.00020 -0.00008 -0.01651 D59 3.12386 -0.00002 -0.00008 0.00023 0.00016 3.12401 D60 3.08714 0.00002 -0.00076 0.00040 -0.00037 3.08678 D61 -0.06087 0.00002 -0.00069 0.00072 0.00003 -0.06085 D62 0.01170 0.00002 0.00048 -0.00025 0.00023 0.01193 D63 -3.13631 0.00001 0.00055 0.00007 0.00062 -3.13569 D64 0.00980 0.00000 -0.00004 -0.00006 -0.00011 0.00969 D65 -3.13874 0.00000 0.00025 -0.00002 0.00023 -3.13850 D66 -3.13049 0.00001 -0.00025 -0.00009 -0.00034 -3.13084 D67 0.00415 0.00001 0.00004 -0.00004 -0.00000 0.00415 D68 0.00183 0.00001 0.00018 -0.00003 0.00016 0.00198 D69 3.14034 -0.00000 -0.00001 0.00005 0.00004 3.14038 D70 -3.13279 0.00001 -0.00011 -0.00007 -0.00019 -3.13297 D71 0.00573 -0.00000 -0.00030 -0.00000 -0.00030 0.00543 D72 -0.00650 -0.00001 0.00001 -0.00002 -0.00001 -0.00651 D73 3.13940 -0.00001 -0.00004 -0.00002 -0.00006 3.13934 D74 3.13817 0.00000 0.00020 -0.00010 0.00011 3.13828 D75 0.00089 0.00000 0.00015 -0.00009 0.00006 0.00095 D76 -0.00037 -0.00001 -0.00035 0.00017 -0.00019 -0.00056 D77 -3.13563 -0.00001 -0.00042 -0.00015 -0.00057 -3.13620 D78 3.13694 -0.00001 -0.00030 0.00016 -0.00014 3.13680 D79 0.00168 -0.00000 -0.00037 -0.00015 -0.00052 0.00116 D80 1.10567 0.00002 0.00387 -0.00018 0.00369 1.10936 D81 -3.05763 0.00000 0.00430 -0.00047 0.00384 -3.05380 D82 -1.03281 -0.00000 0.00402 -0.00022 0.00381 -1.02900 D83 -2.04405 0.00005 0.00687 0.00051 0.00738 -2.03667 D84 0.07583 0.00003 0.00730 0.00022 0.00753 0.08336 D85 2.10065 0.00002 0.00702 0.00047 0.00750 2.10815 D86 2.89701 0.00009 0.00518 -0.00050 0.00468 2.90169 D87 -0.22431 0.00007 0.00448 0.00006 0.00454 -0.21976 D88 -0.23603 0.00007 0.00202 -0.00122 0.00080 -0.23523 D89 2.92584 0.00004 0.00133 -0.00066 0.00066 2.92650 D90 1.09735 0.00002 0.00503 0.00014 0.00518 1.10252 D91 -2.08982 0.00002 0.00627 -0.00033 0.00594 -2.08388 D92 -1.00877 0.00002 0.00465 0.00039 0.00504 -1.00372 D93 2.08725 0.00002 0.00589 -0.00008 0.00581 2.09306 D94 -3.05300 -0.00001 0.00420 0.00012 0.00432 -3.04868 D95 0.04301 -0.00000 0.00544 -0.00035 0.00509 0.04810 D96 3.09901 0.00001 0.00158 -0.00049 0.00109 3.10010 D97 -0.04219 0.00003 0.00198 -0.00018 0.00181 -0.04039 D98 0.00236 0.00001 0.00035 -0.00002 0.00033 0.00269 D99 -3.13884 0.00002 0.00075 0.00029 0.00104 -3.13780 D100 -3.09745 -0.00001 -0.00165 0.00063 -0.00102 -3.09847 D101 0.04075 -0.00002 -0.00173 0.00026 -0.00147 0.03928 D102 -0.00054 -0.00000 -0.00044 0.00016 -0.00028 -0.00082 D103 3.13766 -0.00001 -0.00052 -0.00020 -0.00072 3.13694 D104 -0.00238 -0.00000 0.00004 -0.00006 -0.00002 -0.00241 D105 -3.14061 0.00000 0.00011 0.00010 0.00021 -3.14040 D106 3.13882 -0.00002 -0.00036 -0.00037 -0.00073 3.13809 D107 0.00059 -0.00001 -0.00029 -0.00021 -0.00050 0.00009 D108 0.00055 -0.00001 -0.00034 -0.00000 -0.00034 0.00021 D109 -3.14070 -0.00001 -0.00020 -0.00018 -0.00038 -3.14108 D110 3.13877 -0.00001 -0.00041 -0.00016 -0.00057 3.13820 D111 -0.00248 -0.00001 -0.00027 -0.00034 -0.00061 -0.00309 D112 0.00126 0.00001 0.00024 0.00014 0.00039 0.00164 D113 3.14050 0.00000 0.00020 -0.00006 0.00014 3.14064 D114 -3.14068 0.00001 0.00011 0.00033 0.00043 -3.14024 D115 -0.00143 0.00000 0.00006 0.00012 0.00018 -0.00125 D116 -0.00126 -0.00000 0.00015 -0.00023 -0.00008 -0.00134 D117 -3.13946 0.00001 0.00023 0.00014 0.00037 -3.13910 D118 -3.14052 0.00000 0.00019 -0.00002 0.00017 -3.14035 D119 0.00447 0.00002 0.00027 0.00034 0.00062 0.00508 D120 2.20861 0.00003 0.00171 0.00163 0.00335 2.21196 D121 -1.03628 0.00005 0.00221 0.00143 0.00364 -1.03265 D122 -0.95264 0.00006 0.00240 0.00109 0.00349 -0.94915 D123 2.08565 0.00007 0.00289 0.00089 0.00378 2.08943 D124 3.06424 0.00003 0.00057 -0.00013 0.00045 3.06469 D125 -0.08029 0.00004 0.00065 0.00002 0.00067 -0.07962 D126 0.02385 -0.00001 0.00001 0.00003 0.00004 0.02388 D127 -3.12069 -0.00001 0.00009 0.00017 0.00026 -3.12043 D128 -3.04082 -0.00000 -0.00053 0.00029 -0.00025 -3.04106 D129 0.08689 -0.00000 -0.00049 -0.00006 -0.00055 0.08634 D130 -0.00338 0.00000 -0.00007 0.00006 -0.00001 -0.00339 D131 3.12433 0.00000 -0.00003 -0.00029 -0.00032 3.12401 D132 -0.02532 0.00001 0.00004 -0.00004 0.00000 -0.02531 D133 3.12404 0.00000 0.00000 0.00003 0.00004 3.12408 D134 3.11924 0.00001 -0.00004 -0.00018 -0.00022 3.11901 D135 -0.01459 0.00000 -0.00007 -0.00011 -0.00019 -0.01478 D136 0.00619 -0.00000 -0.00004 -0.00003 -0.00007 0.00612 D137 -3.13133 -0.00000 0.00002 0.00002 0.00004 -3.13129 D138 3.13999 0.00000 -0.00000 -0.00010 -0.00011 3.13988 D139 0.00247 0.00000 0.00006 -0.00005 0.00000 0.00247 D140 0.01428 -0.00000 -0.00002 0.00011 0.00009 0.01438 D141 -3.12846 -0.00000 0.00001 0.00011 0.00012 -3.12834 D142 -3.13138 -0.00000 -0.00008 0.00007 -0.00002 -3.13140 D143 0.00906 0.00000 -0.00005 0.00006 0.00001 0.00906 D144 -0.01566 0.00000 0.00007 -0.00013 -0.00005 -0.01571 D145 3.13977 -0.00000 0.00002 0.00022 0.00024 3.14001 D146 3.12708 0.00000 0.00004 -0.00012 -0.00008 3.12701 D147 -0.00068 -0.00000 -0.00001 0.00023 0.00022 -0.00046 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.044721 0.001800 NO RMS Displacement 0.010374 0.001200 NO Predicted change in Energy=-5.261400D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 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 2.932291 -0.017818 2.063084 2 6 0 3.488085 -1.419314 1.771581 3 1 0 3.897125 -1.477058 0.764039 4 1 0 4.282087 -1.654447 2.483795 5 1 0 2.703619 -2.172005 1.872528 6 6 0 2.342250 0.018305 3.478650 7 1 0 1.548304 -0.723692 3.591748 8 1 0 3.120343 -0.202027 4.210787 9 1 0 1.930764 1.004331 3.708565 10 6 0 4.038763 1.041663 1.936514 11 1 0 3.649297 2.035095 2.170490 12 1 0 4.845715 0.819957 2.638540 13 1 0 4.452377 1.056363 0.928791 14 7 0 1.810313 0.294107 1.141939 15 6 0 1.863854 0.349343 -0.196732 16 6 0 0.555019 0.740685 -0.936586 17 6 0 0.346010 2.253140 -1.047005 18 6 0 -0.733097 2.730026 -1.797057 19 6 0 -0.932177 4.094051 -1.973598 20 6 0 -0.045744 5.009123 -1.410688 21 6 0 1.037960 4.544320 -0.674831 22 6 0 1.232091 3.176341 -0.494921 23 1 0 2.080430 2.839663 0.086227 24 1 0 1.736581 5.244965 -0.233104 25 1 0 -0.198260 6.072890 -1.547898 26 1 0 -1.776838 4.441920 -2.556413 27 1 0 -1.426666 2.031654 -2.250297 28 7 0 -0.677539 0.016965 -0.532136 29 6 0 -1.096192 -1.078192 -1.430296 30 6 0 -0.105496 -2.222615 -1.517583 31 6 0 0.200709 -2.991765 -0.391931 32 6 0 1.071921 -4.070181 -0.488260 33 6 0 1.648398 -4.397513 -1.714278 34 6 0 1.347818 -3.639651 -2.840651 35 6 0 0.475752 -2.557850 -2.740072 36 1 0 0.243328 -1.971887 -3.622626 37 1 0 1.792017 -3.886312 -3.797634 38 1 0 2.327158 -5.238714 -1.788664 39 1 0 1.299779 -4.658857 0.392391 40 1 0 -0.244739 -2.747778 0.565879 41 1 0 -2.047988 -1.456825 -1.069725 42 1 0 -1.266751 -0.668331 -2.428232 43 6 0 -1.356567 0.366232 0.593111 44 6 0 -2.746761 -0.156414 0.822059 45 6 0 -3.026936 -0.806380 2.025773 46 6 0 -4.322287 -1.221784 2.311470 47 6 0 -5.352872 -0.964410 1.410773 48 6 0 -5.082366 -0.296580 0.219904 49 6 0 -3.782548 0.098511 -0.079306 50 1 0 -3.579613 0.616541 -1.008782 51 1 0 -5.882511 -0.083134 -0.478318 52 1 0 -6.363956 -1.279888 1.638196 53 1 0 -4.528639 -1.739828 3.240155 54 1 0 -2.228088 -0.987111 2.734404 55 8 0 -0.866117 1.128431 1.436197 56 1 0 0.752731 0.386414 -1.947871 57 8 0 2.870599 0.138183 -0.875135 58 1 0 0.929857 0.600049 1.551160 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1558921 0.1450280 0.1099259 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2946.9929634548 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 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= 58. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.00D-06 NBF= 978 NBsUse= 973 1.00D-06 EigRej= 8.78D-07 NBFU= 973 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269281/Gau-39966.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999955 -0.000960 0.000509 0.009423 Ang= -1.09 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= 47880075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3240 1358. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 3934 3912. Error on total polarization charges = 0.02371 SCF Done: E(RB3LYP) = -1267.99977276 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002914 0.000001250 -0.000010464 2 6 0.000005235 -0.000019802 -0.000015889 3 1 0.000008181 -0.000007706 0.000001365 4 1 0.000001907 0.000000064 -0.000000747 5 1 0.000010216 0.000003867 -0.000001771 6 6 -0.000017079 0.000004578 0.000002078 7 1 0.000003604 -0.000001519 -0.000001017 8 1 0.000002037 -0.000005481 0.000001817 9 1 0.000002602 0.000001483 0.000005020 10 6 -0.000000084 0.000014044 0.000006083 11 1 0.000000989 0.000001684 -0.000000720 12 1 0.000000772 -0.000005709 -0.000004574 13 1 -0.000009874 -0.000001847 -0.000006644 14 7 0.000037533 -0.000031154 0.000043145 15 6 -0.000036518 0.000028683 -0.000036606 16 6 -0.000009324 -0.000016952 0.000064281 17 6 -0.000013962 0.000005091 -0.000023541 18 6 0.000013123 0.000020284 0.000027499 19 6 -0.000000366 0.000007934 -0.000010789 20 6 0.000005073 -0.000016147 0.000003850 21 6 -0.000010309 0.000008343 0.000017722 22 6 0.000008043 0.000001120 -0.000061996 23 1 0.000007399 0.000001235 -0.000000983 24 1 -0.000000669 -0.000002141 0.000000910 25 1 0.000001551 0.000001193 0.000001071 26 1 -0.000000845 -0.000000481 0.000003234 27 1 -0.000008004 0.000015095 0.000002040 28 7 -0.000026201 -0.000018619 -0.000131740 29 6 0.000013657 -0.000028869 0.000042977 30 6 0.000025291 0.000016874 -0.000006096 31 6 -0.000010466 -0.000018236 0.000010281 32 6 0.000001977 0.000001882 0.000006279 33 6 0.000000042 -0.000024531 0.000007346 34 6 -0.000004022 0.000012079 -0.000007234 35 6 -0.000013590 0.000003239 -0.000005450 36 1 -0.000000775 -0.000001465 0.000006324 37 1 -0.000000947 -0.000001118 -0.000000725 38 1 0.000001374 0.000001354 -0.000003273 39 1 -0.000000307 -0.000003161 -0.000000625 40 1 -0.000006340 -0.000004884 0.000011457 41 1 -0.000007481 0.000005097 -0.000003901 42 1 -0.000016081 0.000014906 -0.000004868 43 6 0.000014709 0.000017596 0.000138402 44 6 0.000139513 -0.000009119 -0.000077494 45 6 -0.000054702 -0.000002945 0.000000459 46 6 0.000002526 0.000008211 -0.000000669 47 6 0.000000219 -0.000002473 -0.000001723 48 6 0.000001319 0.000007193 0.000001710 49 6 -0.000040185 -0.000018526 0.000028799 50 1 0.000005571 0.000002595 -0.000008408 51 1 0.000001358 0.000003754 -0.000002318 52 1 0.000003386 0.000000590 -0.000001586 53 1 0.000001888 0.000001605 -0.000000868 54 1 0.000007921 -0.000001599 -0.000008107 55 8 -0.000039741 0.000028810 -0.000013880 56 1 -0.000007533 -0.000011166 -0.000001222 57 8 0.000014049 0.000015204 0.000023660 58 1 -0.000004743 -0.000001287 -0.000001880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139513 RMS 0.000024155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123465 RMS 0.000019106 Search for a local minimum. Step number 16 out of a maximum of 319 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 7 8 9 10 11 12 13 14 15 16 DE= -2.68D-05 DEPred=-5.26D-07 R= 5.09D+01 TightC=F SS= 1.41D+00 RLast= 3.78D-02 DXNew= 3.0000D-01 1.1351D-01 Trust test= 5.09D+01 RLast= 3.78D-02 DXMaxT set to 1.78D-01 ITU= 1 1 -1 0 1 1 -1 1 0 0 1 -1 1 1 0 0 Eigenvalues --- 0.00107 0.00201 0.00351 0.00365 0.00405 Eigenvalues --- 0.00726 0.00801 0.00893 0.00931 0.01438 Eigenvalues --- 0.01529 0.01691 0.01797 0.01838 0.02072 Eigenvalues --- 0.02216 0.02243 0.02251 0.02265 0.02267 Eigenvalues --- 0.02275 0.02284 0.02286 0.02287 0.02288 Eigenvalues --- 0.02293 0.02295 0.02298 0.02299 0.02299 Eigenvalues --- 0.02301 0.02302 0.02307 0.02307 0.02308 Eigenvalues --- 0.02310 0.02314 0.02322 0.02452 0.03144 Eigenvalues --- 0.03544 0.04397 0.04697 0.05078 0.05111 Eigenvalues --- 0.05302 0.05525 0.05528 0.05556 0.05615 Eigenvalues --- 0.05684 0.05688 0.05709 0.06110 0.06587 Eigenvalues --- 0.07257 0.07739 0.10286 0.13442 0.15064 Eigenvalues --- 0.15343 0.15849 0.15942 0.15982 0.15986 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16006 Eigenvalues --- 0.16008 0.16012 0.16023 0.16060 0.16121 Eigenvalues --- 0.16177 0.21046 0.21956 0.21994 0.21995 Eigenvalues --- 0.22002 0.22003 0.22032 0.22082 0.22310 Eigenvalues --- 0.23303 0.23391 0.23541 0.24058 0.24393 Eigenvalues --- 0.25018 0.25114 0.25176 0.25399 0.27679 Eigenvalues --- 0.28547 0.29278 0.29465 0.29688 0.30917 Eigenvalues --- 0.31776 0.33409 0.33597 0.33954 0.34351 Eigenvalues --- 0.34722 0.35026 0.35059 0.35085 0.35145 Eigenvalues --- 0.35173 0.35189 0.35202 0.35253 0.35319 Eigenvalues --- 0.35821 0.35865 0.35910 0.35941 0.35960 Eigenvalues --- 0.35966 0.35979 0.35993 0.36000 0.36006 Eigenvalues --- 0.36013 0.36017 0.36044 0.36090 0.36411 Eigenvalues --- 0.36583 0.36873 0.38999 0.43141 0.43256 Eigenvalues --- 0.43530 0.43593 0.43653 0.44046 0.44508 Eigenvalues --- 0.46993 0.47416 0.47788 0.47887 0.48005 Eigenvalues --- 0.48060 0.48289 0.48334 0.48399 0.48444 Eigenvalues --- 0.48546 0.48753 0.50736 0.55830 0.56917 Eigenvalues --- 0.58681 0.90346 0.95224 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-3.76781421D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01993 0.54426 -0.49803 -0.37049 0.30462 RFO-DIIS coefs: -0.01326 -0.07671 0.07334 -0.03179 0.04813 Iteration 1 RMS(Cart)= 0.00628209 RMS(Int)= 0.00001174 Iteration 2 RMS(Cart)= 0.00002030 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90187 -0.00002 -0.00007 0.00003 -0.00004 2.90182 R2 2.89892 0.00001 -0.00002 0.00009 0.00007 2.89899 R3 2.90477 0.00001 -0.00010 0.00009 -0.00001 2.90476 R4 2.80587 -0.00003 -0.00010 0.00005 -0.00005 2.80582 R5 2.05780 0.00001 -0.00003 0.00002 -0.00000 2.05779 R6 2.06402 -0.00000 -0.00003 0.00002 -0.00001 2.06401 R7 2.06328 -0.00001 -0.00007 0.00004 -0.00003 2.06325 R8 2.06465 -0.00000 -0.00005 0.00003 -0.00002 2.06463 R9 2.06145 -0.00001 -0.00002 -0.00001 -0.00002 2.06142 R10 2.06528 -0.00000 -0.00002 0.00001 -0.00001 2.06527 R11 2.06433 0.00000 -0.00004 0.00002 -0.00002 2.06431 R12 2.06419 -0.00001 -0.00002 -0.00001 -0.00003 2.06416 R13 2.05867 -0.00001 -0.00007 0.00006 -0.00001 2.05866 R14 2.53389 -0.00005 0.00000 -0.00009 -0.00008 2.53381 R15 1.92369 0.00000 -0.00005 0.00004 -0.00001 1.92368 R16 2.93582 -0.00001 0.00028 -0.00016 0.00012 2.93595 R17 2.32855 0.00003 -0.00001 0.00004 0.00003 2.32858 R18 2.89282 0.00004 -0.00014 0.00028 0.00014 2.89296 R19 2.80709 0.00000 0.00006 -0.00005 0.00001 2.80710 R20 2.05910 -0.00001 0.00008 -0.00011 -0.00003 2.05907 R21 2.64188 -0.00003 -0.00003 0.00002 -0.00001 2.64187 R22 2.63360 0.00003 0.00000 0.00011 0.00011 2.63371 R23 2.62622 -0.00001 -0.00003 0.00006 0.00002 2.62624 R24 2.04771 -0.00001 -0.00007 0.00005 -0.00002 2.04769 R25 2.63208 -0.00002 -0.00010 0.00003 -0.00007 2.63200 R26 2.04766 -0.00000 -0.00002 0.00001 -0.00001 2.04766 R27 2.62661 0.00001 -0.00006 0.00009 0.00003 2.62664 R28 2.04727 -0.00000 -0.00002 0.00003 0.00000 2.04727 R29 2.63305 -0.00001 -0.00006 -0.00001 -0.00008 2.63297 R30 2.04763 -0.00000 -0.00002 0.00002 -0.00000 2.04762 R31 2.04472 -0.00000 -0.00005 0.00005 0.00000 2.04472 R32 2.79100 0.00004 0.00003 0.00026 0.00029 2.79129 R33 2.56978 -0.00007 0.00012 -0.00011 0.00002 2.56980 R34 2.86517 0.00001 -0.00001 -0.00009 -0.00010 2.86507 R35 2.05215 -0.00000 -0.00002 -0.00011 -0.00013 2.05202 R36 2.06400 -0.00002 -0.00002 0.00003 0.00001 2.06401 R37 2.64051 0.00002 -0.00009 0.00010 0.00001 2.64052 R38 2.63528 -0.00001 -0.00003 -0.00002 -0.00005 2.63522 R39 2.62615 0.00000 -0.00004 0.00006 0.00002 2.62617 R40 2.04872 0.00000 -0.00003 0.00003 -0.00000 2.04872 R41 2.63384 -0.00000 -0.00010 0.00007 -0.00003 2.63381 R42 2.04755 -0.00000 -0.00003 0.00002 -0.00000 2.04754 R43 2.62762 -0.00001 -0.00003 0.00004 0.00002 2.62763 R44 2.04743 -0.00000 -0.00002 0.00002 -0.00001 2.04742 R45 2.63270 -0.00000 -0.00010 0.00007 -0.00003 2.63267 R46 2.04752 -0.00000 -0.00004 0.00003 -0.00001 2.04751 R47 2.04953 -0.00000 -0.00003 0.00002 -0.00001 2.04951 R48 2.83976 -0.00003 0.00003 0.00001 0.00004 2.83980 R49 2.33920 0.00005 -0.00015 0.00015 -0.00000 2.33920 R50 2.63878 0.00004 -0.00015 0.00016 0.00001 2.63878 R51 2.63906 -0.00001 0.00005 0.00002 0.00007 2.63913 R52 2.62673 -0.00001 -0.00001 -0.00000 -0.00001 2.62672 R53 2.04665 -0.00001 -0.00002 -0.00000 -0.00002 2.04663 R54 2.63181 -0.00000 -0.00011 0.00006 -0.00005 2.63176 R55 2.04702 -0.00000 -0.00003 0.00002 -0.00001 2.04702 R56 2.63028 -0.00000 -0.00003 0.00004 0.00001 2.63029 R57 2.04714 -0.00000 -0.00002 0.00002 -0.00000 2.04713 R58 2.62879 -0.00001 -0.00007 0.00002 -0.00005 2.62875 R59 2.04694 -0.00000 -0.00002 0.00002 -0.00001 2.04693 R60 2.04707 0.00001 -0.00008 0.00004 -0.00004 2.04703 A1 1.91333 0.00001 0.00007 -0.00001 0.00006 1.91339 A2 1.93146 0.00001 0.00002 -0.00005 -0.00003 1.93143 A3 1.92566 -0.00003 0.00007 -0.00009 -0.00001 1.92564 A4 1.91412 -0.00001 -0.00016 0.00019 0.00003 1.91415 A5 1.85134 0.00001 -0.00003 0.00005 0.00002 1.85136 A6 1.92629 0.00001 0.00003 -0.00008 -0.00006 1.92623 A7 1.93906 -0.00001 -0.00015 0.00009 -0.00007 1.93899 A8 1.91326 0.00000 0.00004 -0.00007 -0.00003 1.91323 A9 1.93005 0.00000 -0.00004 0.00009 0.00005 1.93010 A10 1.89531 0.00000 0.00005 -0.00008 -0.00003 1.89528 A11 1.89534 -0.00000 0.00007 -0.00002 0.00005 1.89539 A12 1.88978 0.00000 0.00004 -0.00002 0.00002 1.88981 A13 1.93803 -0.00000 0.00001 -0.00003 -0.00002 1.93801 A14 1.91794 0.00000 0.00001 0.00003 0.00004 1.91798 A15 1.93926 -0.00000 -0.00003 -0.00003 -0.00007 1.93920 A16 1.88776 0.00000 0.00002 0.00003 0.00005 1.88780 A17 1.89372 0.00000 -0.00001 -0.00002 -0.00003 1.89369 A18 1.88556 0.00000 -0.00000 0.00003 0.00003 1.88559 A19 1.93108 0.00000 -0.00006 0.00008 0.00002 1.93110 A20 1.91660 0.00000 -0.00001 -0.00000 -0.00001 1.91659 A21 1.93774 0.00000 0.00005 -0.00003 0.00002 1.93776 A22 1.88631 -0.00000 0.00002 -0.00002 0.00001 1.88632 A23 1.89781 -0.00000 -0.00002 -0.00006 -0.00009 1.89772 A24 1.89311 -0.00000 0.00003 0.00003 0.00006 1.89317 A25 2.21160 -0.00004 -0.00001 -0.00000 0.00001 2.21161 A26 2.05704 0.00001 -0.00010 -0.00004 -0.00012 2.05692 A27 2.00809 0.00002 0.00003 0.00004 0.00009 2.00818 A28 2.04001 -0.00001 0.00017 -0.00016 0.00001 2.04001 A29 2.18366 0.00000 -0.00016 0.00018 0.00003 2.18369 A30 2.05928 0.00001 -0.00002 -0.00003 -0.00004 2.05924 A31 1.98041 0.00003 -0.00063 0.00026 -0.00036 1.98005 A32 2.03382 0.00005 0.00053 -0.00012 0.00041 2.03423 A33 1.77953 -0.00001 -0.00002 0.00001 -0.00001 1.77952 A34 1.96895 -0.00008 0.00027 -0.00017 0.00010 1.96904 A35 1.85361 -0.00000 -0.00019 -0.00003 -0.00022 1.85339 A36 1.81816 0.00001 -0.00001 0.00006 0.00004 1.81821 A37 2.07272 -0.00011 0.00044 -0.00021 0.00024 2.07295 A38 2.14018 0.00012 -0.00044 0.00032 -0.00012 2.14005 A39 2.06841 -0.00001 -0.00001 -0.00009 -0.00010 2.06831 A40 2.11009 0.00002 -0.00004 0.00006 0.00003 2.11012 A41 2.09279 -0.00002 0.00005 0.00006 0.00012 2.09291 A42 2.08030 0.00000 -0.00002 -0.00013 -0.00014 2.08016 A43 2.09708 -0.00000 0.00003 0.00000 0.00003 2.09711 A44 2.08873 -0.00000 0.00003 -0.00006 -0.00003 2.08871 A45 2.09735 0.00001 -0.00007 0.00006 -0.00001 2.09735 A46 2.08342 -0.00000 0.00002 -0.00004 -0.00002 2.08340 A47 2.09939 -0.00000 -0.00005 0.00005 -0.00001 2.09938 A48 2.10037 0.00000 0.00003 -0.00001 0.00002 2.10039 A49 2.10053 0.00000 -0.00003 0.00002 -0.00001 2.10052 A50 2.09704 -0.00000 -0.00000 0.00000 -0.00000 2.09704 A51 2.08561 0.00000 0.00003 -0.00002 0.00001 2.08562 A52 2.10673 -0.00000 0.00002 0.00005 0.00007 2.10679 A53 2.10034 0.00000 -0.00005 -0.00002 -0.00007 2.10027 A54 2.07611 0.00000 0.00003 -0.00003 0.00000 2.07611 A55 2.01628 0.00003 0.00011 -0.00034 -0.00023 2.01605 A56 2.11121 -0.00002 0.00038 -0.00024 0.00015 2.11136 A57 2.15569 -0.00002 -0.00050 0.00058 0.00009 2.15577 A58 1.99269 0.00008 0.00035 -0.00014 0.00021 1.99289 A59 1.88080 -0.00001 0.00007 0.00011 0.00019 1.88099 A60 1.89826 -0.00005 -0.00052 -0.00005 -0.00057 1.89769 A61 1.90565 -0.00004 0.00021 -0.00030 -0.00009 1.90556 A62 1.90994 0.00000 0.00003 0.00015 0.00018 1.91012 A63 1.87270 0.00001 -0.00017 0.00024 0.00008 1.87278 A64 2.10866 0.00000 -0.00025 0.00005 -0.00020 2.10845 A65 2.09933 0.00000 0.00029 -0.00010 0.00019 2.09952 A66 2.07435 -0.00001 -0.00002 0.00004 0.00002 2.07437 A67 2.10447 -0.00000 0.00003 -0.00002 0.00001 2.10447 A68 2.09186 0.00001 -0.00003 0.00002 -0.00001 2.09185 A69 2.08686 -0.00001 -0.00000 0.00000 -0.00000 2.08686 A70 2.09730 -0.00000 -0.00002 -0.00001 -0.00003 2.09727 A71 2.09105 -0.00000 0.00000 -0.00000 -0.00000 2.09105 A72 2.09482 0.00000 0.00002 0.00002 0.00004 2.09486 A73 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A74 2.09654 0.00000 -0.00000 0.00002 0.00001 2.09655 A75 2.09784 -0.00000 0.00000 -0.00002 -0.00002 2.09782 A76 2.09446 0.00000 0.00001 0.00002 0.00003 2.09449 A77 2.09760 -0.00000 0.00000 0.00000 0.00001 2.09761 A78 2.09112 -0.00000 -0.00001 -0.00002 -0.00003 2.09109 A79 2.10698 0.00000 -0.00000 -0.00003 -0.00003 2.10695 A80 2.08766 0.00000 0.00006 -0.00001 0.00005 2.08770 A81 2.08854 -0.00001 -0.00006 0.00004 -0.00002 2.08853 A82 2.09287 0.00001 -0.00041 0.00069 0.00029 2.09315 A83 2.12220 0.00001 0.00044 -0.00046 -0.00002 2.12218 A84 2.06795 -0.00002 -0.00002 -0.00024 -0.00026 2.06768 A85 2.07012 -0.00007 0.00001 -0.00069 -0.00068 2.06944 A86 2.12271 0.00008 0.00007 0.00079 0.00086 2.12357 A87 2.08579 -0.00002 -0.00003 -0.00013 -0.00017 2.08562 A88 2.09817 0.00001 0.00004 0.00009 0.00013 2.09830 A89 2.08714 -0.00001 0.00003 -0.00013 -0.00010 2.08704 A90 2.09788 0.00000 -0.00007 0.00004 -0.00004 2.09785 A91 2.09607 -0.00000 0.00000 -0.00002 -0.00002 2.09604 A92 2.09054 -0.00000 -0.00002 -0.00000 -0.00003 2.09051 A93 2.09655 0.00000 0.00002 0.00003 0.00005 2.09660 A94 2.09230 -0.00000 -0.00001 -0.00004 -0.00005 2.09225 A95 2.09564 0.00000 0.00001 0.00003 0.00004 2.09568 A96 2.09524 -0.00000 0.00000 0.00000 0.00000 2.09525 A97 2.09658 0.00001 0.00001 0.00004 0.00005 2.09663 A98 2.09727 -0.00000 -0.00003 0.00003 -0.00000 2.09727 A99 2.08933 -0.00001 0.00001 -0.00006 -0.00005 2.08928 A100 2.09711 0.00001 -0.00001 0.00006 0.00005 2.09716 A101 2.09688 -0.00000 0.00010 0.00003 0.00013 2.09701 A102 2.08911 -0.00000 -0.00009 -0.00009 -0.00018 2.08893 D1 3.12329 -0.00000 0.00006 0.00031 0.00037 3.12367 D2 -1.06505 -0.00000 0.00005 0.00023 0.00028 -1.06477 D3 1.01730 0.00001 0.00010 0.00022 0.00032 1.01762 D4 -1.04640 -0.00000 -0.00008 0.00051 0.00043 -1.04597 D5 1.04845 -0.00000 -0.00009 0.00042 0.00033 1.04878 D6 3.13079 0.00000 -0.00004 0.00041 0.00037 3.13117 D7 1.09063 -0.00000 0.00002 0.00031 0.00033 1.09095 D8 -3.09771 -0.00000 0.00001 0.00023 0.00023 -3.09748 D9 -1.01536 0.00000 0.00005 0.00022 0.00027 -1.01509 D10 -1.02313 0.00001 0.00018 0.00001 0.00018 -1.02295 D11 1.06470 0.00001 0.00022 0.00004 0.00026 1.06496 D12 -3.13260 0.00001 0.00020 0.00007 0.00027 -3.13233 D13 3.13613 -0.00000 0.00021 -0.00005 0.00016 3.13629 D14 -1.05923 -0.00000 0.00025 -0.00001 0.00024 -1.05899 D15 1.02665 0.00000 0.00023 0.00002 0.00025 1.02690 D16 1.05592 -0.00001 0.00028 -0.00007 0.00021 1.05613 D17 -3.13944 -0.00001 0.00032 -0.00004 0.00028 -3.13915 D18 -1.05356 -0.00001 0.00031 -0.00001 0.00030 -1.05326 D19 -3.11470 -0.00001 -0.00014 0.00028 0.00014 -3.11457 D20 -1.03389 -0.00001 -0.00016 0.00031 0.00015 -1.03374 D21 1.05956 -0.00001 -0.00010 0.00033 0.00022 1.05978 D22 -1.00168 0.00000 -0.00015 0.00036 0.00021 -1.00147 D23 1.07913 -0.00000 -0.00016 0.00039 0.00023 1.07936 D24 -3.11061 0.00000 -0.00011 0.00041 0.00030 -3.11031 D25 1.03182 0.00001 -0.00027 0.00048 0.00021 1.03203 D26 3.11263 0.00001 -0.00028 0.00051 0.00023 3.11286 D27 -1.07711 0.00001 -0.00023 0.00053 0.00030 -1.07681 D28 -1.04986 0.00002 0.00096 0.00013 0.00109 -1.04877 D29 2.22015 0.00002 0.00123 0.00006 0.00129 2.22144 D30 -3.12078 0.00002 0.00085 0.00016 0.00101 -3.11977 D31 0.14923 0.00001 0.00113 0.00009 0.00122 0.15045 D32 1.09020 0.00002 0.00105 -0.00005 0.00100 1.09121 D33 -1.92297 0.00001 0.00132 -0.00012 0.00121 -1.92176 D34 -3.11041 0.00001 0.00094 -0.00034 0.00060 -3.10981 D35 0.00733 0.00002 0.00102 -0.00079 0.00023 0.00755 D36 -0.09413 0.00001 0.00066 -0.00028 0.00039 -0.09374 D37 3.02361 0.00003 0.00075 -0.00073 0.00002 3.02362 D38 1.48167 0.00001 0.00085 -0.00000 0.00085 1.48252 D39 -0.84946 0.00004 0.00056 0.00010 0.00066 -0.84881 D40 -2.81599 0.00001 0.00036 0.00008 0.00044 -2.81556 D41 -1.63783 -0.00000 0.00078 0.00042 0.00119 -1.63664 D42 2.31423 0.00003 0.00048 0.00052 0.00100 2.31522 D43 0.34770 0.00000 0.00028 0.00050 0.00078 0.34848 D44 3.04143 -0.00002 -0.00150 0.00049 -0.00101 3.04042 D45 -0.03326 -0.00001 -0.00128 0.00007 -0.00120 -0.03446 D46 -0.88023 0.00001 -0.00107 0.00041 -0.00067 -0.88089 D47 2.32827 0.00002 -0.00085 -0.00001 -0.00086 2.32741 D48 1.10083 -0.00002 -0.00107 0.00037 -0.00069 1.10014 D49 -1.97386 -0.00001 -0.00084 -0.00005 -0.00089 -1.97474 D50 -1.75662 -0.00002 0.00058 0.00027 0.00085 -1.75577 D51 1.38929 -0.00001 -0.00143 0.00000 -0.00142 1.38787 D52 2.19031 -0.00004 0.00069 0.00018 0.00087 2.19118 D53 -0.94697 -0.00003 -0.00132 -0.00009 -0.00141 -0.94837 D54 0.18776 -0.00000 0.00079 0.00026 0.00106 0.18881 D55 -2.94952 0.00001 -0.00121 -0.00001 -0.00122 -2.95074 D56 -3.09398 -0.00000 -0.00005 -0.00025 -0.00031 -3.09429 D57 0.04654 -0.00000 -0.00017 -0.00012 -0.00030 0.04624 D58 -0.01651 -0.00000 -0.00029 0.00017 -0.00012 -0.01663 D59 3.12401 0.00000 -0.00041 0.00029 -0.00011 3.12390 D60 3.08678 -0.00000 0.00009 0.00027 0.00035 3.08713 D61 -0.06085 -0.00000 -0.00011 0.00049 0.00037 -0.06047 D62 0.01193 0.00000 0.00029 -0.00014 0.00015 0.01208 D63 -3.13569 0.00001 0.00009 0.00008 0.00017 -3.13552 D64 0.00969 0.00000 0.00009 -0.00007 0.00002 0.00971 D65 -3.13850 0.00000 0.00006 0.00002 0.00008 -3.13842 D66 -3.13084 -0.00000 0.00021 -0.00019 0.00001 -3.13082 D67 0.00415 -0.00000 0.00018 -0.00010 0.00008 0.00423 D68 0.00198 0.00000 0.00012 -0.00006 0.00006 0.00204 D69 3.14038 -0.00000 -0.00017 0.00012 -0.00005 3.14033 D70 -3.13297 -0.00000 0.00015 -0.00015 -0.00000 -3.13297 D71 0.00543 -0.00000 -0.00014 0.00003 -0.00011 0.00532 D72 -0.00651 0.00000 -0.00012 0.00009 -0.00003 -0.00655 D73 3.13934 -0.00000 -0.00014 0.00008 -0.00007 3.13928 D74 3.13828 0.00000 0.00017 -0.00009 0.00007 3.13835 D75 0.00095 -0.00000 0.00015 -0.00010 0.00004 0.00099 D76 -0.00056 -0.00000 -0.00008 0.00001 -0.00007 -0.00063 D77 -3.13620 -0.00000 0.00011 -0.00020 -0.00009 -3.13629 D78 3.13680 -0.00000 -0.00006 0.00002 -0.00004 3.13676 D79 0.00116 -0.00000 0.00013 -0.00019 -0.00006 0.00110 D80 1.10936 0.00003 0.00375 -0.00046 0.00329 1.11265 D81 -3.05380 0.00003 0.00429 -0.00085 0.00344 -3.05035 D82 -1.02900 0.00002 0.00387 -0.00053 0.00334 -1.02567 D83 -2.03667 0.00002 0.00582 -0.00019 0.00563 -2.03104 D84 0.08336 0.00002 0.00636 -0.00058 0.00578 0.08914 D85 2.10815 0.00000 0.00593 -0.00026 0.00568 2.11383 D86 2.90169 -0.00004 0.00316 -0.00130 0.00187 2.90356 D87 -0.21976 -0.00002 0.00247 -0.00087 0.00161 -0.21816 D88 -0.23523 -0.00002 0.00099 -0.00159 -0.00060 -0.23583 D89 2.92650 -0.00001 0.00030 -0.00115 -0.00086 2.92564 D90 1.10252 0.00003 0.00506 0.00049 0.00555 1.10807 D91 -2.08388 0.00002 0.00556 0.00011 0.00567 -2.07821 D92 -1.00372 0.00002 0.00458 0.00066 0.00524 -0.99849 D93 2.09306 0.00001 0.00509 0.00027 0.00536 2.09842 D94 -3.04868 0.00003 0.00465 0.00045 0.00509 -3.04359 D95 0.04810 0.00001 0.00515 0.00006 0.00521 0.05331 D96 3.10010 -0.00001 0.00076 -0.00045 0.00031 3.10042 D97 -0.04039 -0.00001 0.00111 -0.00024 0.00086 -0.03952 D98 0.00269 -0.00000 0.00025 -0.00006 0.00019 0.00288 D99 -3.13780 0.00001 0.00060 0.00014 0.00074 -3.13706 D100 -3.09847 0.00001 -0.00084 0.00046 -0.00038 -3.09885 D101 0.03928 0.00001 -0.00117 0.00051 -0.00066 0.03862 D102 -0.00082 -0.00000 -0.00035 0.00009 -0.00026 -0.00108 D103 3.13694 -0.00001 -0.00068 0.00014 -0.00055 3.13639 D104 -0.00241 0.00000 0.00009 -0.00011 -0.00002 -0.00242 D105 -3.14040 0.00000 0.00013 0.00008 0.00021 -3.14020 D106 3.13809 -0.00001 -0.00025 -0.00031 -0.00056 3.13752 D107 0.00009 -0.00001 -0.00022 -0.00012 -0.00034 -0.00025 D108 0.00021 0.00000 -0.00035 0.00026 -0.00009 0.00013 D109 -3.14108 -0.00000 -0.00005 -0.00009 -0.00015 -3.14123 D110 3.13820 -0.00000 -0.00038 0.00007 -0.00031 3.13789 D111 -0.00309 -0.00000 -0.00009 -0.00028 -0.00037 -0.00346 D112 0.00164 -0.00001 0.00025 -0.00023 0.00002 0.00166 D113 3.14064 0.00000 0.00032 -0.00022 0.00009 3.14074 D114 -3.14024 -0.00000 -0.00005 0.00012 0.00007 -3.14017 D115 -0.00125 0.00000 0.00002 0.00013 0.00015 -0.00109 D116 -0.00134 0.00001 0.00010 0.00006 0.00016 -0.00118 D117 -3.13910 0.00001 0.00043 0.00001 0.00045 -3.13865 D118 -3.14035 0.00000 0.00003 0.00005 0.00008 -3.14026 D119 0.00508 0.00000 0.00037 0.00000 0.00037 0.00545 D120 2.21196 0.00002 0.00230 0.00094 0.00324 2.21520 D121 -1.03265 0.00002 0.00276 0.00051 0.00327 -1.02937 D122 -0.94915 0.00001 0.00298 0.00052 0.00350 -0.94565 D123 2.08943 0.00001 0.00344 0.00009 0.00353 2.09296 D124 3.06469 0.00001 0.00030 -0.00006 0.00024 3.06493 D125 -0.07962 0.00001 0.00037 -0.00007 0.00029 -0.07932 D126 0.02388 0.00000 -0.00016 0.00031 0.00015 0.02403 D127 -3.12043 0.00000 -0.00009 0.00030 0.00020 -3.12023 D128 -3.04106 0.00000 -0.00039 0.00025 -0.00014 -3.04120 D129 0.08634 0.00000 0.00002 -0.00008 -0.00006 0.08628 D130 -0.00339 -0.00000 0.00009 -0.00022 -0.00013 -0.00352 D131 3.12401 -0.00000 0.00049 -0.00055 -0.00006 3.12395 D132 -0.02531 -0.00000 0.00012 -0.00017 -0.00005 -0.02536 D133 3.12408 -0.00000 0.00004 -0.00009 -0.00005 3.12403 D134 3.11901 0.00000 0.00005 -0.00016 -0.00011 3.11891 D135 -0.01478 -0.00000 -0.00002 -0.00008 -0.00010 -0.01488 D136 0.00612 -0.00000 -0.00000 -0.00006 -0.00006 0.00605 D137 -3.13129 -0.00000 -0.00004 0.00005 0.00001 -3.13128 D138 3.13988 -0.00000 0.00007 -0.00014 -0.00006 3.13982 D139 0.00247 0.00000 0.00004 -0.00003 0.00001 0.00248 D140 0.01438 0.00000 -0.00007 0.00015 0.00007 0.01445 D141 -3.12834 0.00000 -0.00011 0.00019 0.00008 -3.12826 D142 -3.13140 -0.00000 -0.00004 0.00004 0.00000 -3.13140 D143 0.00906 0.00000 -0.00007 0.00008 0.00001 0.00907 D144 -0.01571 0.00000 0.00003 -0.00001 0.00003 -0.01568 D145 3.14001 0.00000 -0.00037 0.00032 -0.00005 3.13996 D146 3.12701 0.00000 0.00006 -0.00005 0.00002 3.12702 D147 -0.00046 0.00000 -0.00034 0.00028 -0.00006 -0.00052 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.039599 0.001800 NO RMS Displacement 0.006285 0.001200 NO Predicted change in Energy=-9.851272D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 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 2.931120 -0.046051 2.061852 2 6 0 3.477396 -1.450329 1.765897 3 1 0 3.887187 -1.507218 0.758614 4 1 0 4.268949 -1.693546 2.478115 5 1 0 2.687611 -2.197888 1.863244 6 6 0 2.340129 -0.010686 3.477082 7 1 0 1.541067 -0.747639 3.587001 8 1 0 3.116065 -0.238696 4.209138 9 1 0 1.935106 0.977330 3.709887 10 6 0 4.045041 1.006121 1.939804 11 1 0 3.662378 2.001403 2.177065 12 1 0 4.849932 0.776267 2.641550 13 1 0 4.459388 1.021606 0.932403 14 7 0 1.812172 0.276887 1.140863 15 6 0 1.866987 0.335307 -0.197578 16 6 0 0.561820 0.739421 -0.937183 17 6 0 0.366379 2.253994 -1.044395 18 6 0 -0.707311 2.742468 -1.794757 19 6 0 -0.894014 4.108684 -1.967948 20 6 0 -0.000378 5.014359 -1.401337 21 6 0 1.078122 4.538011 -0.665191 22 6 0 1.259854 3.167928 -0.488678 23 1 0 2.104389 2.822184 0.092689 24 1 0 1.782302 5.231259 -0.220636 25 1 0 -0.143250 6.079792 -1.535990 26 1 0 -1.734727 4.465562 -2.551020 27 1 0 -1.406445 2.051614 -2.250934 28 7 0 -0.677377 0.025698 -0.535236 29 6 0 -1.104167 -1.064513 -1.435834 30 6 0 -0.125413 -2.219294 -1.520462 31 6 0 0.163331 -2.996499 -0.395722 32 6 0 1.023693 -4.083812 -0.489671 33 6 0 1.606577 -4.412062 -1.712390 34 6 0 1.323226 -3.646257 -2.837865 35 6 0 0.461960 -2.555642 -2.739681 36 1 0 0.242658 -1.963774 -3.621645 37 1 0 1.772454 -3.893628 -3.792309 38 1 0 2.276972 -5.260098 -1.784946 39 1 0 1.237873 -4.678769 0.390189 40 1 0 -0.287681 -2.752134 0.559382 41 1 0 -2.061231 -1.433412 -1.079345 42 1 0 -1.266500 -0.651647 -2.433909 43 6 0 -1.353367 0.377215 0.591151 44 6 0 -2.747444 -0.135257 0.819624 45 6 0 -3.032058 -0.782395 2.023825 46 6 0 -4.330133 -1.188910 2.309925 47 6 0 -5.359004 -0.925314 1.409109 48 6 0 -5.084045 -0.260125 0.217777 49 6 0 -3.781648 0.126010 -0.081799 50 1 0 -3.575502 0.641969 -1.011694 51 1 0 -5.882759 -0.041754 -0.480555 52 1 0 -6.372179 -1.233815 1.636782 53 1 0 -4.539843 -1.704863 3.239016 54 1 0 -2.234431 -0.967862 2.732593 55 8 0 -0.856747 1.133292 1.436134 56 1 0 0.757065 0.385865 -1.949180 57 8 0 2.872467 0.118078 -0.875970 58 1 0 0.933921 0.588597 1.550457 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1558443 0.1451544 0.1098970 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2946.9670483258 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 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= 58. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.00D-06 NBF= 978 NBsUse= 973 1.00D-06 EigRej= 8.77D-07 NBFU= 973 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269281/Gau-39966.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999991 -0.000710 0.000215 0.004291 Ang= -0.50 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= 48288432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3853. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2786 457. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1150. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-13 for 3703 3699. Error on total polarization charges = 0.02368 SCF Done: E(RB3LYP) = -1267.99977691 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012750 0.000008606 0.000005664 2 6 0.000010091 0.000006997 -0.000013493 3 1 0.000001731 -0.000011452 0.000007417 4 1 -0.000004043 0.000000313 0.000003930 5 1 0.000010293 -0.000015736 0.000006386 6 6 0.000011616 -0.000001680 0.000002144 7 1 0.000002633 -0.000004184 0.000003548 8 1 -0.000000458 0.000000396 0.000004533 9 1 -0.000001006 0.000003155 0.000001942 10 6 -0.000003947 0.000003816 -0.000001038 11 1 -0.000005506 -0.000001316 -0.000009560 12 1 0.000003351 0.000005207 -0.000004828 13 1 0.000001509 0.000002277 0.000007940 14 7 0.000006480 -0.000034908 0.000067176 15 6 -0.000028521 -0.000007562 -0.000057543 16 6 0.000017873 -0.000006924 0.000018034 17 6 -0.000039052 0.000034499 -0.000052970 18 6 0.000005042 0.000006996 0.000046020 19 6 0.000000125 -0.000005496 -0.000004810 20 6 0.000006026 0.000002174 -0.000004033 21 6 0.000002043 0.000002399 -0.000001465 22 6 -0.000001790 -0.000013523 -0.000030251 23 1 0.000002389 -0.000006113 -0.000009228 24 1 0.000000405 -0.000001245 0.000000993 25 1 -0.000003265 0.000003199 0.000000440 26 1 0.000002751 -0.000001666 0.000004628 27 1 -0.000028739 0.000016546 0.000018414 28 7 -0.000015928 -0.000009104 -0.000066445 29 6 0.000032592 -0.000022726 -0.000003877 30 6 0.000035434 0.000049352 -0.000028969 31 6 0.000008190 -0.000017529 0.000034259 32 6 -0.000023765 -0.000010553 -0.000001951 33 6 0.000030721 -0.000006620 -0.000005801 34 6 -0.000004658 0.000025013 0.000002951 35 6 -0.000016200 -0.000009649 0.000016599 36 1 0.000005028 0.000007379 0.000004423 37 1 0.000000229 -0.000002208 0.000006106 38 1 -0.000000017 -0.000004539 0.000002979 39 1 -0.000002436 0.000002166 0.000000339 40 1 -0.000019003 0.000025638 0.000002724 41 1 -0.000019877 -0.000008769 -0.000012901 42 1 -0.000030630 0.000015398 0.000012176 43 6 0.000052331 -0.000032924 0.000129685 44 6 0.000129264 -0.000028160 -0.000086895 45 6 -0.000073839 -0.000016659 0.000015295 46 6 0.000002243 0.000020889 0.000002860 47 6 0.000007935 -0.000010197 -0.000010536 48 6 -0.000008773 -0.000003644 0.000001053 49 6 -0.000030424 0.000009282 0.000023797 50 1 0.000009897 0.000016185 -0.000018541 51 1 0.000001625 0.000001072 -0.000002494 52 1 0.000002140 0.000000008 -0.000000573 53 1 -0.000001149 -0.000001866 -0.000000599 54 1 0.000008816 0.000000652 -0.000004890 55 8 -0.000036113 0.000051650 -0.000025793 56 1 -0.000017928 -0.000016456 0.000018125 57 8 0.000011235 -0.000005810 0.000012392 58 1 0.000007781 -0.000002047 -0.000025486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129685 RMS 0.000024327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194436 RMS 0.000026081 Search for a local minimum. Step number 17 out of a maximum of 319 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 7 8 9 10 11 12 13 14 15 16 17 DE= -4.15D-06 DEPred=-9.85D-07 R= 4.21D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 3.0000D-01 5.9353D-02 Trust test= 4.21D+00 RLast= 1.98D-02 DXMaxT set to 1.78D-01 ITU= 1 1 1 -1 0 1 1 -1 1 0 0 1 -1 1 1 0 0 Eigenvalues --- 0.00103 0.00311 0.00348 0.00374 0.00405 Eigenvalues --- 0.00728 0.00752 0.00874 0.00922 0.01448 Eigenvalues --- 0.01518 0.01716 0.01796 0.01840 0.02016 Eigenvalues --- 0.02210 0.02240 0.02247 0.02264 0.02266 Eigenvalues --- 0.02276 0.02285 0.02287 0.02287 0.02292 Eigenvalues --- 0.02293 0.02297 0.02299 0.02299 0.02301 Eigenvalues --- 0.02302 0.02306 0.02307 0.02308 0.02310 Eigenvalues --- 0.02312 0.02314 0.02324 0.02398 0.03119 Eigenvalues --- 0.03699 0.04346 0.04660 0.05095 0.05195 Eigenvalues --- 0.05294 0.05523 0.05528 0.05557 0.05667 Eigenvalues --- 0.05687 0.05688 0.05730 0.06105 0.06568 Eigenvalues --- 0.07366 0.07775 0.10259 0.13552 0.15114 Eigenvalues --- 0.15358 0.15704 0.15918 0.15947 0.15984 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16001 0.16004 0.16005 Eigenvalues --- 0.16009 0.16016 0.16030 0.16058 0.16142 Eigenvalues --- 0.16175 0.19915 0.21768 0.21990 0.21995 Eigenvalues --- 0.22002 0.22005 0.22012 0.22036 0.22227 Eigenvalues --- 0.23007 0.23413 0.23483 0.24020 0.24669 Eigenvalues --- 0.24969 0.25110 0.25170 0.25354 0.27694 Eigenvalues --- 0.28616 0.29133 0.29408 0.29659 0.29938 Eigenvalues --- 0.31618 0.33182 0.33340 0.33942 0.34276 Eigenvalues --- 0.34639 0.35023 0.35058 0.35081 0.35154 Eigenvalues --- 0.35174 0.35189 0.35203 0.35247 0.35312 Eigenvalues --- 0.35816 0.35885 0.35896 0.35938 0.35960 Eigenvalues --- 0.35965 0.35979 0.35991 0.35999 0.36004 Eigenvalues --- 0.36013 0.36017 0.36022 0.36080 0.36331 Eigenvalues --- 0.36409 0.36793 0.38946 0.42967 0.43241 Eigenvalues --- 0.43525 0.43588 0.43651 0.44021 0.44379 Eigenvalues --- 0.46109 0.47331 0.47778 0.47839 0.47975 Eigenvalues --- 0.48080 0.48218 0.48327 0.48379 0.48463 Eigenvalues --- 0.48542 0.48741 0.49202 0.53765 0.56738 Eigenvalues --- 0.58285 0.90990 0.95190 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.92937752D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56834 -0.42660 -0.09980 0.37547 -0.32429 RFO-DIIS coefs: 0.00235 0.02511 -0.10426 0.00233 -0.01863 Iteration 1 RMS(Cart)= 0.00809288 RMS(Int)= 0.00001971 Iteration 2 RMS(Cart)= 0.00003314 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90182 0.00000 -0.00004 0.00004 -0.00001 2.90182 R2 2.89899 -0.00002 -0.00001 -0.00000 -0.00002 2.89897 R3 2.90476 0.00001 0.00005 0.00000 0.00005 2.90481 R4 2.80582 -0.00001 -0.00005 0.00008 0.00003 2.80585 R5 2.05779 0.00000 -0.00002 0.00000 -0.00001 2.05778 R6 2.06401 0.00000 -0.00002 0.00004 0.00001 2.06403 R7 2.06325 0.00001 -0.00001 0.00002 0.00001 2.06326 R8 2.06463 0.00000 -0.00002 0.00002 -0.00001 2.06463 R9 2.06142 0.00000 -0.00001 0.00001 0.00000 2.06143 R10 2.06527 -0.00000 0.00000 0.00001 0.00001 2.06528 R11 2.06431 0.00001 -0.00001 0.00003 0.00002 2.06433 R12 2.06416 0.00000 -0.00001 0.00001 -0.00000 2.06416 R13 2.05866 0.00000 -0.00000 0.00002 0.00002 2.05867 R14 2.53381 -0.00005 0.00014 -0.00009 0.00005 2.53386 R15 1.92368 0.00001 -0.00002 0.00001 -0.00001 1.92366 R16 2.93595 -0.00005 -0.00018 -0.00005 -0.00023 2.93572 R17 2.32858 0.00001 -0.00008 0.00005 -0.00002 2.32856 R18 2.89296 0.00002 -0.00011 0.00014 0.00003 2.89299 R19 2.80710 -0.00005 0.00026 -0.00001 0.00026 2.80736 R20 2.05907 -0.00001 -0.00004 -0.00001 -0.00005 2.05902 R21 2.64187 -0.00005 0.00011 -0.00006 0.00005 2.64193 R22 2.63371 0.00000 -0.00014 0.00003 -0.00011 2.63360 R23 2.62624 -0.00000 -0.00008 0.00005 -0.00003 2.62621 R24 2.04769 -0.00001 0.00006 -0.00005 0.00000 2.04769 R25 2.63200 0.00000 0.00004 0.00002 0.00005 2.63206 R26 2.04766 0.00000 -0.00001 0.00001 0.00000 2.04766 R27 2.62664 0.00001 -0.00003 0.00004 0.00001 2.62665 R28 2.04727 -0.00000 -0.00000 0.00001 0.00001 2.04728 R29 2.63297 0.00001 0.00001 0.00001 0.00003 2.63300 R30 2.04762 -0.00000 -0.00001 0.00001 -0.00000 2.04762 R31 2.04472 -0.00001 -0.00001 0.00001 0.00001 2.04473 R32 2.79129 -0.00000 -0.00027 0.00024 -0.00003 2.79126 R33 2.56980 -0.00006 0.00007 -0.00007 0.00000 2.56980 R34 2.86507 0.00006 -0.00001 0.00009 0.00008 2.86515 R35 2.05202 0.00002 0.00003 -0.00001 0.00002 2.05204 R36 2.06401 -0.00004 0.00003 -0.00007 -0.00004 2.06397 R37 2.64052 0.00004 -0.00001 0.00005 0.00004 2.64056 R38 2.63522 0.00001 -0.00001 0.00003 0.00002 2.63525 R39 2.62617 -0.00000 -0.00001 0.00002 0.00001 2.62618 R40 2.04872 0.00001 -0.00001 0.00003 0.00002 2.04874 R41 2.63381 0.00001 -0.00003 0.00004 0.00002 2.63383 R42 2.04754 0.00000 -0.00000 0.00001 0.00001 2.04755 R43 2.62763 -0.00002 0.00000 -0.00001 -0.00001 2.62762 R44 2.04742 0.00000 -0.00001 0.00001 0.00000 2.04742 R45 2.63267 0.00001 -0.00002 0.00005 0.00003 2.63269 R46 2.04751 0.00000 -0.00001 0.00002 0.00001 2.04752 R47 2.04951 -0.00000 0.00000 -0.00000 0.00000 2.04952 R48 2.83980 -0.00002 -0.00004 0.00001 -0.00004 2.83976 R49 2.33920 0.00007 -0.00011 0.00014 0.00003 2.33923 R50 2.63878 0.00006 -0.00008 0.00015 0.00007 2.63885 R51 2.63913 -0.00004 0.00005 -0.00003 0.00002 2.63915 R52 2.62672 -0.00001 0.00002 -0.00003 -0.00001 2.62672 R53 2.04663 -0.00000 -0.00000 -0.00001 -0.00001 2.04662 R54 2.63176 0.00001 -0.00005 0.00005 0.00001 2.63177 R55 2.04702 0.00000 -0.00001 0.00001 0.00000 2.04702 R56 2.63029 -0.00000 0.00003 -0.00001 0.00002 2.63031 R57 2.04713 -0.00000 -0.00000 0.00001 0.00000 2.04714 R58 2.62875 0.00001 -0.00005 0.00004 -0.00002 2.62873 R59 2.04693 -0.00000 -0.00001 0.00001 0.00000 2.04693 R60 2.04703 0.00002 -0.00001 -0.00001 -0.00002 2.04701 A1 1.91339 0.00001 0.00001 -0.00002 -0.00001 1.91338 A2 1.93143 0.00001 0.00001 0.00002 0.00003 1.93147 A3 1.92564 -0.00002 -0.00003 0.00007 0.00003 1.92568 A4 1.91415 -0.00001 0.00001 -0.00000 0.00001 1.91416 A5 1.85136 0.00001 -0.00002 0.00005 0.00003 1.85139 A6 1.92623 0.00001 0.00002 -0.00011 -0.00010 1.92613 A7 1.93899 0.00000 -0.00002 0.00003 0.00000 1.93899 A8 1.91323 0.00000 -0.00009 0.00004 -0.00005 1.91318 A9 1.93010 -0.00000 0.00001 -0.00001 -0.00000 1.93010 A10 1.89528 0.00000 0.00008 0.00003 0.00011 1.89539 A11 1.89539 -0.00001 -0.00001 -0.00008 -0.00010 1.89529 A12 1.88981 0.00000 0.00004 0.00000 0.00004 1.88985 A13 1.93801 -0.00001 -0.00002 -0.00003 -0.00005 1.93796 A14 1.91798 -0.00000 0.00000 -0.00001 -0.00001 1.91797 A15 1.93920 0.00000 0.00001 0.00001 0.00002 1.93922 A16 1.88780 0.00000 0.00006 -0.00000 0.00006 1.88786 A17 1.89369 0.00000 -0.00001 0.00002 0.00001 1.89371 A18 1.88559 0.00000 -0.00004 0.00001 -0.00003 1.88556 A19 1.93110 -0.00000 0.00002 -0.00000 0.00002 1.93112 A20 1.91659 0.00001 0.00009 0.00002 0.00010 1.91669 A21 1.93776 -0.00001 0.00002 0.00001 0.00003 1.93779 A22 1.88632 -0.00001 -0.00006 0.00000 -0.00005 1.88627 A23 1.89772 0.00000 -0.00003 -0.00001 -0.00004 1.89768 A24 1.89317 -0.00001 -0.00004 -0.00002 -0.00007 1.89310 A25 2.21161 -0.00006 -0.00008 -0.00000 -0.00009 2.21152 A26 2.05692 0.00004 -0.00023 0.00006 -0.00018 2.05674 A27 2.00818 0.00002 0.00000 -0.00007 -0.00007 2.00811 A28 2.04001 0.00005 -0.00003 0.00019 0.00016 2.04017 A29 2.18369 -0.00001 0.00003 -0.00003 0.00000 2.18369 A30 2.05924 -0.00003 0.00002 -0.00016 -0.00015 2.05910 A31 1.98005 0.00013 0.00010 -0.00008 0.00002 1.98007 A32 2.03423 0.00001 0.00045 0.00007 0.00052 2.03475 A33 1.77952 -0.00004 0.00013 -0.00008 0.00005 1.77957 A34 1.96904 -0.00012 -0.00036 0.00002 -0.00034 1.96871 A35 1.85339 0.00001 -0.00025 0.00012 -0.00013 1.85327 A36 1.81821 0.00001 -0.00011 -0.00006 -0.00018 1.81803 A37 2.07295 -0.00019 -0.00093 -0.00006 -0.00099 2.07197 A38 2.14005 0.00018 0.00091 0.00006 0.00097 2.14102 A39 2.06831 0.00001 0.00009 -0.00003 0.00006 2.06837 A40 2.11012 0.00002 -0.00001 0.00004 0.00003 2.11014 A41 2.09291 -0.00004 -0.00004 -0.00004 -0.00008 2.09283 A42 2.08016 0.00002 0.00005 -0.00000 0.00005 2.08021 A43 2.09711 -0.00001 -0.00009 0.00000 -0.00009 2.09702 A44 2.08871 0.00000 0.00010 -0.00004 0.00005 2.08876 A45 2.09735 0.00001 -0.00000 0.00004 0.00004 2.09738 A46 2.08340 -0.00000 0.00009 -0.00004 0.00005 2.08346 A47 2.09938 0.00000 -0.00008 0.00005 -0.00003 2.09935 A48 2.10039 -0.00000 -0.00001 -0.00001 -0.00002 2.10037 A49 2.10052 0.00000 -0.00001 0.00001 0.00000 2.10052 A50 2.09704 -0.00000 0.00000 -0.00001 -0.00001 2.09702 A51 2.08562 -0.00000 0.00001 0.00000 0.00001 2.08563 A52 2.10679 -0.00002 -0.00006 0.00002 -0.00005 2.10675 A53 2.10027 0.00001 -0.00005 0.00001 -0.00004 2.10023 A54 2.07611 0.00000 0.00011 -0.00002 0.00008 2.07619 A55 2.01605 0.00000 0.00004 0.00001 0.00006 2.01611 A56 2.11136 -0.00005 0.00013 -0.00014 -0.00001 2.11134 A57 2.15577 0.00005 -0.00017 0.00013 -0.00004 2.15573 A58 1.99289 -0.00002 0.00001 0.00007 0.00008 1.99297 A59 1.88099 -0.00001 -0.00005 -0.00008 -0.00013 1.88086 A60 1.89769 0.00001 0.00021 -0.00000 0.00020 1.89789 A61 1.90556 0.00002 -0.00005 -0.00013 -0.00018 1.90538 A62 1.91012 0.00000 -0.00008 0.00009 0.00001 1.91014 A63 1.87278 0.00000 -0.00004 0.00005 0.00001 1.87279 A64 2.10845 0.00001 -0.00003 -0.00000 -0.00003 2.10842 A65 2.09952 0.00002 -0.00002 0.00006 0.00003 2.09955 A66 2.07437 -0.00003 0.00004 -0.00007 -0.00003 2.07435 A67 2.10447 0.00001 -0.00002 0.00003 0.00001 2.10448 A68 2.09185 0.00002 -0.00000 0.00002 0.00001 2.09187 A69 2.08686 -0.00003 0.00002 -0.00004 -0.00002 2.08684 A70 2.09727 -0.00000 -0.00001 0.00001 0.00000 2.09727 A71 2.09105 0.00000 0.00001 -0.00001 -0.00000 2.09104 A72 2.09486 0.00000 -0.00000 0.00000 -0.00000 2.09486 A73 2.08881 0.00000 0.00001 -0.00001 0.00000 2.08881 A74 2.09655 -0.00000 -0.00001 0.00001 0.00001 2.09656 A75 2.09782 -0.00000 -0.00000 -0.00000 -0.00001 2.09782 A76 2.09449 0.00000 0.00001 -0.00001 -0.00000 2.09449 A77 2.09761 -0.00001 -0.00000 -0.00001 -0.00001 2.09759 A78 2.09109 0.00000 -0.00001 0.00002 0.00001 2.09110 A79 2.10695 0.00001 -0.00004 0.00005 0.00002 2.10697 A80 2.08770 0.00000 0.00003 -0.00001 0.00002 2.08772 A81 2.08853 -0.00002 0.00001 -0.00004 -0.00004 2.08849 A82 2.09315 0.00006 -0.00026 0.00043 0.00017 2.09333 A83 2.12218 -0.00003 0.00005 -0.00024 -0.00019 2.12199 A84 2.06768 -0.00002 0.00022 -0.00020 0.00001 2.06770 A85 2.06944 -0.00001 0.00020 -0.00043 -0.00023 2.06921 A86 2.12357 0.00001 -0.00022 0.00052 0.00030 2.12386 A87 2.08562 -0.00000 0.00004 -0.00010 -0.00006 2.08556 A88 2.09830 -0.00000 -0.00001 0.00006 0.00005 2.09835 A89 2.08704 -0.00001 0.00002 -0.00011 -0.00009 2.08695 A90 2.09785 0.00001 -0.00001 0.00005 0.00004 2.09789 A91 2.09604 -0.00000 -0.00001 -0.00001 -0.00002 2.09602 A92 2.09051 0.00000 -0.00000 0.00001 0.00000 2.09051 A93 2.09660 0.00000 0.00001 0.00001 0.00002 2.09662 A94 2.09225 0.00000 0.00002 -0.00002 -0.00000 2.09225 A95 2.09568 -0.00000 -0.00001 0.00003 0.00002 2.09570 A96 2.09525 -0.00000 -0.00001 -0.00001 -0.00001 2.09523 A97 2.09663 0.00000 -0.00001 0.00002 0.00001 2.09664 A98 2.09727 -0.00000 -0.00003 0.00001 -0.00001 2.09726 A99 2.08928 -0.00000 0.00003 -0.00003 0.00000 2.08929 A100 2.09716 0.00000 -0.00003 0.00005 0.00003 2.09719 A101 2.09701 -0.00002 -0.00010 0.00006 -0.00004 2.09697 A102 2.08893 0.00001 0.00013 -0.00011 0.00001 2.08894 D1 3.12367 -0.00001 0.00041 0.00012 0.00053 3.12420 D2 -1.06477 0.00000 0.00043 0.00020 0.00064 -1.06413 D3 1.01762 0.00001 0.00043 0.00022 0.00065 1.01827 D4 -1.04597 -0.00000 0.00044 0.00012 0.00056 -1.04541 D5 1.04878 0.00000 0.00046 0.00020 0.00066 1.04944 D6 3.13117 0.00001 0.00046 0.00022 0.00068 3.13185 D7 1.09095 -0.00000 0.00044 0.00004 0.00048 1.09144 D8 -3.09748 0.00000 0.00047 0.00012 0.00059 -3.09689 D9 -1.01509 0.00001 0.00047 0.00014 0.00060 -1.01449 D10 -1.02295 0.00001 0.00004 -0.00019 -0.00015 -1.02309 D11 1.06496 0.00001 0.00010 -0.00021 -0.00012 1.06484 D12 -3.13233 0.00001 0.00006 -0.00020 -0.00014 -3.13247 D13 3.13629 -0.00000 0.00001 -0.00020 -0.00019 3.13610 D14 -1.05899 -0.00000 0.00007 -0.00023 -0.00016 -1.05915 D15 1.02690 -0.00000 0.00003 -0.00021 -0.00018 1.02672 D16 1.05613 -0.00001 -0.00000 -0.00009 -0.00010 1.05603 D17 -3.13915 -0.00001 0.00005 -0.00012 -0.00006 -3.13922 D18 -1.05326 -0.00001 0.00001 -0.00010 -0.00009 -1.05335 D19 -3.11457 -0.00001 0.00067 0.00006 0.00072 -3.11384 D20 -1.03374 -0.00001 0.00067 0.00007 0.00074 -1.03300 D21 1.05978 -0.00001 0.00068 0.00006 0.00074 1.06052 D22 -1.00147 -0.00000 0.00069 0.00005 0.00074 -1.00073 D23 1.07936 -0.00000 0.00069 0.00006 0.00075 1.08011 D24 -3.11031 -0.00000 0.00071 0.00005 0.00076 -3.10955 D25 1.03203 0.00001 0.00069 0.00004 0.00072 1.03276 D26 3.11286 0.00001 0.00069 0.00005 0.00074 3.11359 D27 -1.07681 0.00001 0.00070 0.00004 0.00074 -1.07607 D28 -1.04877 0.00001 0.00187 0.00028 0.00214 -1.04663 D29 2.22144 0.00000 0.00510 0.00036 0.00546 2.22691 D30 -3.11977 0.00001 0.00188 0.00024 0.00212 -3.11765 D31 0.15045 0.00001 0.00512 0.00033 0.00544 0.15589 D32 1.09121 0.00001 0.00187 0.00027 0.00214 1.09335 D33 -1.92176 0.00000 0.00511 0.00036 0.00546 -1.91630 D34 -3.10981 -0.00005 0.00106 -0.00063 0.00043 -3.10938 D35 0.00755 0.00000 0.00156 -0.00049 0.00107 0.00863 D36 -0.09374 -0.00004 -0.00211 -0.00071 -0.00282 -0.09656 D37 3.02362 0.00001 -0.00161 -0.00056 -0.00217 3.02145 D38 1.48252 0.00002 0.00422 0.00029 0.00451 1.48703 D39 -0.84881 0.00005 0.00419 0.00026 0.00445 -0.84436 D40 -2.81556 0.00006 0.00404 0.00036 0.00440 -2.81115 D41 -1.63664 -0.00003 0.00376 0.00016 0.00391 -1.63272 D42 2.31522 0.00000 0.00373 0.00013 0.00385 2.31908 D43 0.34848 0.00001 0.00358 0.00023 0.00380 0.35228 D44 3.04042 0.00000 -0.01090 -0.00000 -0.01091 3.02951 D45 -0.03446 0.00000 -0.01202 0.00041 -0.01161 -0.04608 D46 -0.88089 0.00002 -0.01050 0.00005 -0.01045 -0.89134 D47 2.32741 0.00002 -0.01162 0.00046 -0.01116 2.31625 D48 1.10014 -0.00002 -0.01096 0.00006 -0.01090 1.08923 D49 -1.97474 -0.00002 -0.01208 0.00047 -0.01161 -1.98635 D50 -1.75577 0.00005 -0.00025 0.00089 0.00064 -1.75512 D51 1.38787 0.00006 0.00023 0.00025 0.00047 1.38834 D52 2.19118 -0.00002 -0.00048 0.00091 0.00043 2.19160 D53 -0.94837 -0.00002 -0.00001 0.00027 0.00026 -0.94812 D54 0.18881 0.00001 0.00005 0.00079 0.00084 0.18965 D55 -2.95074 0.00002 0.00052 0.00014 0.00067 -2.95007 D56 -3.09429 -0.00000 -0.00117 0.00039 -0.00079 -3.09507 D57 0.04624 0.00001 -0.00137 0.00041 -0.00095 0.04529 D58 -0.01663 0.00000 -0.00006 -0.00001 -0.00007 -0.01670 D59 3.12390 0.00001 -0.00026 0.00002 -0.00024 3.12366 D60 3.08713 -0.00001 0.00103 -0.00038 0.00065 3.08778 D61 -0.06047 -0.00001 0.00080 -0.00026 0.00054 -0.05993 D62 0.01208 -0.00000 -0.00005 0.00004 -0.00001 0.01206 D63 -3.13552 0.00000 -0.00028 0.00016 -0.00013 -3.13565 D64 0.00971 -0.00000 0.00010 -0.00002 0.00008 0.00980 D65 -3.13842 -0.00000 -0.00010 -0.00002 -0.00013 -3.13855 D66 -3.13082 -0.00001 0.00030 -0.00005 0.00025 -3.13058 D67 0.00423 -0.00001 0.00009 -0.00005 0.00004 0.00427 D68 0.00204 -0.00000 -0.00003 0.00002 -0.00001 0.00204 D69 3.14033 0.00000 -0.00017 0.00004 -0.00013 3.14021 D70 -3.13297 -0.00000 0.00018 0.00003 0.00020 -3.13277 D71 0.00532 0.00000 0.00003 0.00005 0.00008 0.00540 D72 -0.00655 0.00000 -0.00008 0.00001 -0.00008 -0.00662 D73 3.13928 0.00000 -0.00008 0.00000 -0.00007 3.13920 D74 3.13835 -0.00000 0.00006 -0.00001 0.00004 3.13839 D75 0.00099 -0.00000 0.00007 -0.00002 0.00005 0.00104 D76 -0.00063 0.00000 0.00013 -0.00004 0.00009 -0.00054 D77 -3.13629 -0.00000 0.00035 -0.00015 0.00020 -3.13609 D78 3.13676 0.00000 0.00012 -0.00003 0.00008 3.13685 D79 0.00110 -0.00000 0.00034 -0.00015 0.00019 0.00129 D80 1.11265 0.00000 -0.00018 -0.00032 -0.00050 1.11216 D81 -3.05035 0.00000 -0.00027 -0.00050 -0.00077 -3.05112 D82 -1.02567 0.00000 -0.00024 -0.00048 -0.00072 -1.02639 D83 -2.03104 -0.00000 -0.00067 0.00035 -0.00032 -2.03136 D84 0.08914 -0.00000 -0.00076 0.00017 -0.00060 0.08854 D85 2.11383 -0.00000 -0.00073 0.00018 -0.00055 2.11328 D86 2.90356 -0.00009 -0.00120 -0.00089 -0.00209 2.90147 D87 -0.21816 -0.00004 -0.00172 0.00002 -0.00170 -0.21986 D88 -0.23583 -0.00008 -0.00069 -0.00159 -0.00227 -0.23810 D89 2.92564 -0.00004 -0.00121 -0.00068 -0.00188 2.92376 D90 1.10807 -0.00000 -0.00003 -0.00016 -0.00019 1.10789 D91 -2.07821 -0.00001 -0.00043 -0.00043 -0.00086 -2.07906 D92 -0.99849 0.00001 0.00006 -0.00000 0.00006 -0.99842 D93 2.09842 0.00000 -0.00034 -0.00027 -0.00061 2.09781 D94 -3.04359 0.00000 0.00019 -0.00005 0.00015 -3.04345 D95 0.05331 -0.00001 -0.00021 -0.00032 -0.00053 0.05279 D96 3.10042 -0.00001 -0.00039 -0.00027 -0.00066 3.09975 D97 -0.03952 -0.00002 -0.00029 -0.00044 -0.00073 -0.04026 D98 0.00288 -0.00000 0.00001 -0.00001 -0.00000 0.00288 D99 -3.13706 -0.00001 0.00010 -0.00018 -0.00007 -3.13713 D100 -3.09885 0.00001 0.00041 0.00016 0.00057 -3.09828 D101 0.03862 0.00001 0.00009 0.00036 0.00045 0.03908 D102 -0.00108 -0.00000 0.00001 -0.00010 -0.00009 -0.00117 D103 3.13639 -0.00000 -0.00030 0.00009 -0.00021 3.13619 D104 -0.00242 0.00000 -0.00003 0.00006 0.00004 -0.00239 D105 -3.14020 -0.00000 0.00006 -0.00004 0.00002 -3.14018 D106 3.13752 0.00001 -0.00012 0.00023 0.00011 3.13763 D107 -0.00025 0.00001 -0.00004 0.00013 0.00009 -0.00017 D108 0.00013 0.00000 0.00003 -0.00000 0.00002 0.00015 D109 -3.14123 0.00000 0.00000 0.00001 0.00001 -3.14122 D110 3.13789 0.00000 -0.00006 0.00010 0.00004 3.13794 D111 -0.00346 0.00000 -0.00008 0.00011 0.00003 -0.00343 D112 0.00166 -0.00001 -0.00001 -0.00011 -0.00012 0.00155 D113 3.14074 0.00000 0.00004 0.00004 0.00007 3.14081 D114 -3.14017 -0.00000 0.00002 -0.00012 -0.00010 -3.14027 D115 -0.00109 0.00000 0.00006 0.00002 0.00008 -0.00101 D116 -0.00118 0.00001 -0.00002 0.00016 0.00015 -0.00103 D117 -3.13865 0.00000 0.00030 -0.00003 0.00026 -3.13839 D118 -3.14026 -0.00000 -0.00006 0.00002 -0.00004 -3.14030 D119 0.00545 -0.00000 0.00026 -0.00018 0.00008 0.00553 D120 2.21520 0.00002 0.00237 0.00089 0.00326 2.21846 D121 -1.02937 0.00001 0.00247 0.00077 0.00323 -1.02614 D122 -0.94565 -0.00002 0.00287 0.00001 0.00287 -0.94277 D123 2.09296 -0.00003 0.00297 -0.00012 0.00285 2.09581 D124 3.06493 -0.00001 -0.00001 0.00001 0.00000 3.06494 D125 -0.07932 -0.00001 0.00001 0.00004 0.00004 -0.07928 D126 0.02403 0.00000 -0.00009 0.00010 0.00001 0.02404 D127 -3.12023 0.00000 -0.00007 0.00012 0.00005 -3.12018 D128 -3.04120 0.00001 -0.00001 0.00010 0.00009 -3.04111 D129 0.08628 0.00000 0.00017 -0.00017 0.00000 0.08628 D130 -0.00352 -0.00000 0.00010 -0.00004 0.00006 -0.00347 D131 3.12395 -0.00001 0.00028 -0.00032 -0.00004 3.12391 D132 -0.02536 -0.00000 0.00004 -0.00010 -0.00006 -0.02542 D133 3.12403 0.00000 0.00000 -0.00001 -0.00001 3.12402 D134 3.11891 -0.00000 0.00002 -0.00012 -0.00010 3.11881 D135 -0.01488 -0.00000 -0.00002 -0.00003 -0.00005 -0.01493 D136 0.00605 0.00000 0.00001 0.00003 0.00004 0.00610 D137 -3.13128 0.00000 -0.00003 0.00006 0.00003 -3.13125 D138 3.13982 -0.00000 0.00004 -0.00006 -0.00001 3.13981 D139 0.00248 -0.00000 0.00000 -0.00003 -0.00003 0.00246 D140 0.01445 0.00000 -0.00000 0.00002 0.00002 0.01447 D141 -3.12826 0.00000 -0.00004 0.00009 0.00005 -3.12821 D142 -3.13140 -0.00000 0.00004 -0.00001 0.00004 -3.13136 D143 0.00907 0.00000 0.00001 0.00006 0.00007 0.00914 D144 -0.01568 -0.00000 -0.00005 -0.00002 -0.00007 -0.01576 D145 3.13996 0.00001 -0.00023 0.00025 0.00002 3.13998 D146 3.12702 -0.00000 -0.00002 -0.00009 -0.00010 3.12692 D147 -0.00052 0.00001 -0.00019 0.00018 -0.00001 -0.00053 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.038160 0.001800 NO RMS Displacement 0.008096 0.001200 NO Predicted change in Energy=-7.998084D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 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 2.933327 -0.018689 2.059537 2 6 0 3.501179 -1.412783 1.756162 3 1 0 3.912658 -1.457714 0.748971 4 1 0 4.295653 -1.647953 2.467840 5 1 0 2.722754 -2.172806 1.848408 6 6 0 2.341330 -0.000151 3.474656 7 1 0 1.553528 -0.749771 3.580071 8 1 0 3.120374 -0.220363 4.205799 9 1 0 1.921234 0.980288 3.712756 10 6 0 4.031008 1.051147 1.943733 11 1 0 3.633202 2.039032 2.186970 12 1 0 4.839487 0.829529 2.644004 13 1 0 4.444936 1.079041 0.936418 14 7 0 1.809933 0.292172 1.139775 15 6 0 1.864006 0.356535 -0.198450 16 6 0 0.553735 0.745771 -0.936756 17 6 0 0.340942 2.258038 -1.043719 18 6 0 -0.731560 2.733306 -1.804241 19 6 0 -0.934810 4.097151 -1.977351 20 6 0 -0.059047 5.013748 -1.400421 21 6 0 1.018277 4.550682 -0.654137 22 6 0 1.216479 3.182861 -0.477700 23 1 0 2.059548 2.847430 0.111787 24 1 0 1.708651 5.252579 -0.201572 25 1 0 -0.214706 6.077395 -1.535047 26 1 0 -1.774206 4.443700 -2.568498 27 1 0 -1.416591 2.033820 -2.268591 28 7 0 -0.677390 0.018259 -0.534223 29 6 0 -1.092198 -1.076984 -1.434287 30 6 0 -0.100334 -2.220550 -1.519367 31 6 0 0.198187 -2.994030 -0.394585 32 6 0 1.070243 -4.071948 -0.489023 33 6 0 1.655285 -4.394404 -1.712264 34 6 0 1.362352 -3.632248 -2.837755 35 6 0 0.489270 -2.551094 -2.739110 36 1 0 0.262379 -1.962225 -3.621163 37 1 0 1.813122 -3.875213 -3.792608 38 1 0 2.334792 -5.235125 -1.785206 39 1 0 1.291907 -4.664114 0.390871 40 1 0 -0.254290 -2.754105 0.560962 41 1 0 -2.044597 -1.456871 -1.076820 42 1 0 -1.260186 -0.666415 -2.432350 43 6 0 -1.356885 0.362441 0.592318 44 6 0 -2.746103 -0.163218 0.820305 45 6 0 -3.025472 -0.810395 2.025753 46 6 0 -4.319697 -1.229170 2.311590 47 6 0 -5.350282 -0.977852 1.409219 48 6 0 -5.080802 -0.312689 0.216610 49 6 0 -3.782025 0.085642 -0.082670 50 1 0 -3.580130 0.601507 -1.013537 51 1 0 -5.881000 -0.103810 -0.482928 52 1 0 -6.360568 -1.295874 1.636643 53 1 0 -4.525141 -1.745044 3.241681 54 1 0 -2.226695 -0.986208 2.735677 55 8 0 -0.867545 1.122817 1.437713 56 1 0 0.752035 0.394635 -1.948973 57 8 0 2.872198 0.154946 -0.877624 58 1 0 0.928405 0.592817 1.550581 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1558560 0.1451236 0.1098925 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2946.8945559733 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 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= 58. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.00D-06 NBF= 978 NBsUse= 973 1.00D-06 EigRej= 8.77D-07 NBFU= 973 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269281/Gau-39966.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999985 -0.000173 -0.000006 -0.005408 Ang= -0.62 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= 47880075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3761 83. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 1.31D-13 for 3351 3318. Error on total polarization charges = 0.02370 SCF Done: E(RB3LYP) = -1267.99977401 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000166 0.000006652 0.000010044 2 6 0.000006489 0.000004833 -0.000007105 3 1 -0.000002113 -0.000003851 0.000003350 4 1 -0.000002058 -0.000005421 0.000000470 5 1 0.000001196 -0.000007466 0.000003106 6 6 0.000011170 -0.000007805 0.000001872 7 1 0.000001548 0.000001312 0.000001541 8 1 0.000001202 0.000000563 0.000001653 9 1 -0.000001452 0.000000302 0.000002575 10 6 -0.000005533 0.000000950 -0.000004102 11 1 -0.000005168 -0.000000741 -0.000000966 12 1 0.000001706 0.000006573 -0.000002257 13 1 0.000000857 0.000000627 0.000010691 14 7 -0.000001234 -0.000011990 0.000031736 15 6 -0.000037353 -0.000007453 -0.000036222 16 6 -0.000004399 -0.000019350 0.000011874 17 6 0.000000916 0.000000867 -0.000019809 18 6 -0.000010769 0.000007806 0.000020428 19 6 -0.000006933 0.000006904 -0.000016416 20 6 0.000007839 -0.000006897 0.000002996 21 6 -0.000002528 0.000003017 0.000003337 22 6 0.000004270 0.000009008 -0.000003526 23 1 0.000001752 -0.000007483 -0.000006490 24 1 -0.000000925 -0.000000143 -0.000000410 25 1 -0.000002193 0.000003332 0.000001847 26 1 0.000001926 0.000000746 0.000002335 27 1 -0.000000401 0.000008243 0.000016723 28 7 -0.000015186 0.000009508 -0.000028053 29 6 0.000005956 -0.000017866 -0.000010539 30 6 0.000019926 0.000016554 -0.000008128 31 6 0.000002366 -0.000013851 0.000020934 32 6 -0.000012433 -0.000006322 -0.000010011 33 6 0.000018788 -0.000003831 -0.000004984 34 6 -0.000003918 0.000015794 0.000003734 35 6 -0.000007511 -0.000004466 0.000002873 36 1 0.000002261 0.000003008 0.000003738 37 1 -0.000001362 -0.000001905 0.000001305 38 1 -0.000001136 -0.000005064 0.000001684 39 1 0.000000448 -0.000000863 0.000000273 40 1 -0.000006378 0.000015389 0.000007907 41 1 -0.000007921 -0.000009574 -0.000010084 42 1 -0.000017468 0.000009977 -0.000001907 43 6 0.000068531 -0.000050272 0.000053813 44 6 0.000098194 -0.000015747 -0.000048090 45 6 -0.000067816 -0.000021819 0.000011074 46 6 0.000002050 0.000029308 -0.000001009 47 6 0.000017453 -0.000012621 -0.000008831 48 6 -0.000020443 -0.000008540 0.000006503 49 6 -0.000017210 0.000030492 0.000018479 50 1 0.000002972 0.000004227 -0.000007229 51 1 0.000002089 0.000002578 -0.000002025 52 1 0.000001658 0.000000782 -0.000000829 53 1 0.000000638 -0.000003009 -0.000000769 54 1 0.000008009 -0.000000630 -0.000003443 55 8 -0.000048285 0.000053062 -0.000014522 56 1 -0.000003698 -0.000004478 0.000008373 57 8 0.000014996 0.000008812 0.000007607 58 1 0.000006790 -0.000001768 -0.000017118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098194 RMS 0.000016922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078993 RMS 0.000011935 Search for a local minimum. Step number 18 out of a maximum of 319 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 7 8 9 10 11 12 13 14 15 16 17 18 DE= 2.90D-06 DEPred=-8.00D-07 R=-3.62D+00 Trust test=-3.62D+00 RLast= 3.22D-02 DXMaxT set to 8.92D-02 ITU= -1 1 1 1 -1 0 1 1 -1 1 0 0 1 -1 1 1 0 0 Eigenvalues --- 0.00040 0.00315 0.00348 0.00376 0.00407 Eigenvalues --- 0.00735 0.00748 0.00907 0.00942 0.01465 Eigenvalues --- 0.01525 0.01710 0.01789 0.01842 0.02059 Eigenvalues --- 0.02212 0.02239 0.02254 0.02263 0.02268 Eigenvalues --- 0.02277 0.02286 0.02286 0.02288 0.02291 Eigenvalues --- 0.02294 0.02297 0.02298 0.02300 0.02301 Eigenvalues --- 0.02302 0.02304 0.02308 0.02308 0.02309 Eigenvalues --- 0.02313 0.02315 0.02333 0.02428 0.03193 Eigenvalues --- 0.03933 0.04406 0.04746 0.05138 0.05210 Eigenvalues --- 0.05289 0.05526 0.05529 0.05568 0.05670 Eigenvalues --- 0.05686 0.05692 0.05725 0.06127 0.06567 Eigenvalues --- 0.07395 0.07851 0.10275 0.13575 0.15098 Eigenvalues --- 0.15373 0.15650 0.15924 0.15965 0.15979 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16007 Eigenvalues --- 0.16011 0.16018 0.16030 0.16085 0.16177 Eigenvalues --- 0.16211 0.19429 0.21851 0.21992 0.21995 Eigenvalues --- 0.22004 0.22004 0.22012 0.22038 0.22241 Eigenvalues --- 0.23031 0.23473 0.23493 0.24021 0.24851 Eigenvalues --- 0.25028 0.25120 0.25267 0.25485 0.27662 Eigenvalues --- 0.28966 0.29272 0.29596 0.29719 0.30293 Eigenvalues --- 0.31610 0.33117 0.33293 0.33940 0.34301 Eigenvalues --- 0.34658 0.35032 0.35058 0.35085 0.35166 Eigenvalues --- 0.35181 0.35193 0.35211 0.35253 0.35313 Eigenvalues --- 0.35825 0.35882 0.35917 0.35939 0.35961 Eigenvalues --- 0.35966 0.35980 0.35994 0.36001 0.36007 Eigenvalues --- 0.36013 0.36017 0.36063 0.36124 0.36350 Eigenvalues --- 0.36522 0.36784 0.38865 0.43120 0.43237 Eigenvalues --- 0.43520 0.43601 0.43653 0.44116 0.44438 Eigenvalues --- 0.46637 0.47374 0.47779 0.47851 0.47980 Eigenvalues --- 0.48136 0.48258 0.48318 0.48413 0.48529 Eigenvalues --- 0.48634 0.48831 0.49817 0.55516 0.56778 Eigenvalues --- 0.58514 0.90918 0.95149 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.26750213D-06. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T En-DIIS coefs: 1.00000 0.00000 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01211473 RMS(Int)= 0.00004699 Iteration 2 RMS(Cart)= 0.00007984 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90182 -0.00001 0.00000 -0.00006 -0.00006 2.90175 R2 2.89897 -0.00001 0.00000 -0.00006 -0.00006 2.89891 R3 2.90481 0.00001 0.00000 0.00005 0.00005 2.90486 R4 2.80585 -0.00000 0.00000 0.00004 0.00004 2.80590 R5 2.05778 -0.00000 0.00000 -0.00004 -0.00004 2.05773 R6 2.06403 -0.00000 0.00000 -0.00001 -0.00001 2.06402 R7 2.06326 0.00001 0.00000 0.00001 0.00001 2.06327 R8 2.06463 -0.00000 0.00000 -0.00004 -0.00004 2.06459 R9 2.06143 0.00000 0.00000 -0.00000 -0.00000 2.06142 R10 2.06528 -0.00000 0.00000 0.00001 0.00001 2.06530 R11 2.06433 0.00000 0.00000 0.00002 0.00002 2.06435 R12 2.06416 0.00000 0.00000 0.00002 0.00002 2.06417 R13 2.05867 0.00000 0.00000 0.00003 0.00003 2.05870 R14 2.53386 -0.00002 0.00000 -0.00002 -0.00002 2.53385 R15 1.92366 0.00001 0.00000 0.00003 0.00003 1.92369 R16 2.93572 -0.00001 0.00000 -0.00028 -0.00028 2.93544 R17 2.32856 0.00002 0.00000 0.00006 0.00006 2.32862 R18 2.89299 -0.00000 0.00000 -0.00006 -0.00006 2.89294 R19 2.80736 -0.00003 0.00000 0.00031 0.00031 2.80767 R20 2.05902 0.00000 0.00000 -0.00007 -0.00007 2.05895 R21 2.64193 -0.00003 0.00000 0.00003 0.00003 2.64196 R22 2.63360 0.00000 0.00000 -0.00013 -0.00013 2.63347 R23 2.62621 0.00000 0.00000 -0.00002 -0.00002 2.62619 R24 2.04769 0.00000 0.00000 0.00005 0.00005 2.04774 R25 2.63206 -0.00001 0.00000 0.00002 0.00002 2.63208 R26 2.04766 0.00000 0.00000 -0.00000 -0.00000 2.04766 R27 2.62665 0.00001 0.00000 0.00003 0.00003 2.62668 R28 2.04728 -0.00000 0.00000 -0.00000 -0.00000 2.04728 R29 2.63300 0.00000 0.00000 0.00002 0.00002 2.63302 R30 2.04762 -0.00000 0.00000 -0.00001 -0.00001 2.04761 R31 2.04473 -0.00001 0.00000 -0.00004 -0.00004 2.04469 R32 2.79126 -0.00001 0.00000 -0.00001 -0.00001 2.79125 R33 2.56980 -0.00004 0.00000 -0.00010 -0.00010 2.56970 R34 2.86515 0.00003 0.00000 0.00015 0.00015 2.86530 R35 2.05204 0.00001 0.00000 0.00000 0.00000 2.05204 R36 2.06397 -0.00002 0.00000 -0.00009 -0.00009 2.06389 R37 2.64056 0.00002 0.00000 0.00008 0.00008 2.64064 R38 2.63525 0.00001 0.00000 0.00003 0.00003 2.63527 R39 2.62618 -0.00001 0.00000 -0.00002 -0.00002 2.62616 R40 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R41 2.63383 0.00000 0.00000 0.00001 0.00001 2.63384 R42 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R43 2.62762 -0.00002 0.00000 -0.00006 -0.00006 2.62756 R44 2.04742 -0.00000 0.00000 -0.00000 -0.00000 2.04742 R45 2.63269 0.00000 0.00000 0.00003 0.00003 2.63273 R46 2.04752 -0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.04952 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R48 2.83976 -0.00002 0.00000 -0.00012 -0.00012 2.83964 R49 2.33923 0.00007 0.00000 0.00016 0.00016 2.33939 R50 2.63885 0.00005 0.00000 0.00022 0.00022 2.63907 R51 2.63915 -0.00004 0.00000 -0.00005 -0.00005 2.63910 R52 2.62672 -0.00002 0.00000 -0.00008 -0.00008 2.62664 R53 2.04662 -0.00000 0.00000 -0.00004 -0.00004 2.04658 R54 2.63177 0.00001 0.00000 0.00002 0.00002 2.63179 R55 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R56 2.63031 -0.00001 0.00000 -0.00002 -0.00002 2.63029 R57 2.04714 -0.00000 0.00000 -0.00000 -0.00000 2.04714 R58 2.62873 0.00001 0.00000 0.00001 0.00001 2.62874 R59 2.04693 -0.00000 0.00000 -0.00001 -0.00001 2.04693 R60 2.04701 0.00000 0.00000 -0.00005 -0.00005 2.04696 A1 1.91338 0.00000 0.00000 -0.00005 -0.00005 1.91333 A2 1.93147 0.00000 0.00000 0.00008 0.00008 1.93155 A3 1.92568 -0.00001 0.00000 0.00011 0.00011 1.92579 A4 1.91416 -0.00000 0.00000 0.00002 0.00002 1.91417 A5 1.85139 -0.00000 0.00000 -0.00009 -0.00009 1.85129 A6 1.92613 0.00000 0.00000 -0.00007 -0.00007 1.92606 A7 1.93899 0.00000 0.00000 0.00004 0.00004 1.93903 A8 1.91318 -0.00000 0.00000 -0.00011 -0.00011 1.91306 A9 1.93010 -0.00000 0.00000 -0.00003 -0.00003 1.93007 A10 1.89539 0.00000 0.00000 0.00016 0.00016 1.89556 A11 1.89529 -0.00000 0.00000 -0.00007 -0.00007 1.89522 A12 1.88985 0.00000 0.00000 0.00002 0.00002 1.88986 A13 1.93796 -0.00000 0.00000 -0.00007 -0.00007 1.93789 A14 1.91797 -0.00000 0.00000 -0.00003 -0.00003 1.91794 A15 1.93922 0.00000 0.00000 0.00004 0.00004 1.93925 A16 1.88786 0.00000 0.00000 0.00009 0.00009 1.88795 A17 1.89371 0.00000 0.00000 0.00002 0.00002 1.89372 A18 1.88556 0.00000 0.00000 -0.00004 -0.00004 1.88551 A19 1.93112 -0.00000 0.00000 0.00001 0.00001 1.93113 A20 1.91669 0.00001 0.00000 0.00023 0.00023 1.91692 A21 1.93779 -0.00001 0.00000 -0.00005 -0.00005 1.93774 A22 1.88627 -0.00000 0.00000 -0.00009 -0.00009 1.88618 A23 1.89768 0.00001 0.00000 0.00001 0.00001 1.89769 A24 1.89310 -0.00000 0.00000 -0.00012 -0.00012 1.89298 A25 2.21152 -0.00002 0.00000 -0.00014 -0.00014 2.21138 A26 2.05674 0.00002 0.00000 -0.00018 -0.00018 2.05656 A27 2.00811 -0.00000 0.00000 -0.00023 -0.00023 2.00788 A28 2.04017 0.00001 0.00000 0.00040 0.00040 2.04057 A29 2.18369 -0.00000 0.00000 -0.00003 -0.00003 2.18366 A30 2.05910 -0.00001 0.00000 -0.00035 -0.00035 2.05875 A31 1.98007 0.00005 0.00000 -0.00005 -0.00005 1.98002 A32 2.03475 0.00000 0.00000 0.00100 0.00100 2.03575 A33 1.77957 -0.00001 0.00000 -0.00002 -0.00002 1.77955 A34 1.96871 -0.00004 0.00000 -0.00058 -0.00058 1.96813 A35 1.85327 -0.00000 0.00000 -0.00020 -0.00020 1.85307 A36 1.81803 0.00001 0.00000 -0.00024 -0.00024 1.81778 A37 2.07197 -0.00008 0.00000 -0.00149 -0.00149 2.07048 A38 2.14102 0.00007 0.00000 0.00145 0.00145 2.14247 A39 2.06837 0.00001 0.00000 0.00012 0.00012 2.06849 A40 2.11014 0.00001 0.00000 0.00001 0.00001 2.11016 A41 2.09283 -0.00002 0.00000 -0.00013 -0.00013 2.09271 A42 2.08021 0.00002 0.00000 0.00011 0.00011 2.08032 A43 2.09702 -0.00001 0.00000 -0.00014 -0.00014 2.09689 A44 2.08876 -0.00000 0.00000 0.00007 0.00007 2.08883 A45 2.09738 0.00001 0.00000 0.00006 0.00006 2.09744 A46 2.08346 -0.00000 0.00000 0.00010 0.00010 2.08356 A47 2.09935 0.00000 0.00000 -0.00006 -0.00006 2.09930 A48 2.10037 -0.00000 0.00000 -0.00005 -0.00005 2.10032 A49 2.10052 0.00000 0.00000 -0.00000 -0.00000 2.10052 A50 2.09702 -0.00000 0.00000 -0.00004 -0.00004 2.09698 A51 2.08563 0.00000 0.00000 0.00004 0.00004 2.08567 A52 2.10675 -0.00001 0.00000 -0.00010 -0.00010 2.10664 A53 2.10023 0.00001 0.00000 -0.00004 -0.00004 2.10019 A54 2.07619 0.00000 0.00000 0.00014 0.00014 2.07633 A55 2.01611 0.00000 0.00000 -0.00016 -0.00016 2.01595 A56 2.11134 -0.00001 0.00000 0.00013 0.00013 2.11148 A57 2.15573 0.00001 0.00000 0.00003 0.00003 2.15576 A58 1.99297 0.00001 0.00000 0.00001 0.00001 1.99298 A59 1.88086 -0.00001 0.00000 0.00005 0.00005 1.88091 A60 1.89789 -0.00001 0.00000 -0.00009 -0.00009 1.89780 A61 1.90538 0.00001 0.00000 0.00004 0.00004 1.90542 A62 1.91014 -0.00000 0.00000 -0.00004 -0.00004 1.91010 A63 1.87279 0.00000 0.00000 0.00003 0.00003 1.87282 A64 2.10842 0.00002 0.00000 -0.00000 -0.00000 2.10842 A65 2.09955 0.00000 0.00000 0.00007 0.00007 2.09961 A66 2.07435 -0.00002 0.00000 -0.00008 -0.00008 2.07427 A67 2.10448 0.00000 0.00000 0.00002 0.00002 2.10450 A68 2.09187 0.00001 0.00000 0.00014 0.00014 2.09201 A69 2.08684 -0.00002 0.00000 -0.00016 -0.00016 2.08668 A70 2.09727 0.00000 0.00000 0.00002 0.00002 2.09729 A71 2.09104 -0.00000 0.00000 -0.00001 -0.00001 2.09103 A72 2.09486 -0.00000 0.00000 -0.00001 -0.00001 2.09485 A73 2.08881 0.00000 0.00000 -0.00001 -0.00001 2.08880 A74 2.09656 -0.00000 0.00000 0.00000 0.00000 2.09656 A75 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A76 2.09449 0.00000 0.00000 -0.00000 -0.00000 2.09449 A77 2.09759 -0.00000 0.00000 -0.00001 -0.00001 2.09758 A78 2.09110 0.00000 0.00000 0.00002 0.00002 2.09112 A79 2.10697 0.00001 0.00000 0.00005 0.00005 2.10701 A80 2.08772 0.00000 0.00000 0.00005 0.00005 2.08777 A81 2.08849 -0.00001 0.00000 -0.00010 -0.00010 2.08839 A82 2.09333 0.00001 0.00000 0.00032 0.00032 2.09364 A83 2.12199 -0.00000 0.00000 -0.00022 -0.00022 2.12177 A84 2.06770 -0.00001 0.00000 -0.00009 -0.00009 2.06761 A85 2.06921 -0.00002 0.00000 -0.00064 -0.00064 2.06857 A86 2.12386 0.00002 0.00000 0.00083 0.00083 2.12469 A87 2.08556 -0.00001 0.00000 -0.00017 -0.00017 2.08539 A88 2.09835 0.00000 0.00000 0.00014 0.00014 2.09849 A89 2.08695 -0.00001 0.00000 -0.00022 -0.00022 2.08673 A90 2.09789 0.00001 0.00000 0.00008 0.00008 2.09797 A91 2.09602 -0.00000 0.00000 -0.00006 -0.00006 2.09597 A92 2.09051 0.00000 0.00000 0.00003 0.00003 2.09054 A93 2.09662 -0.00000 0.00000 0.00003 0.00003 2.09665 A94 2.09225 -0.00000 0.00000 -0.00003 -0.00003 2.09222 A95 2.09570 -0.00000 0.00000 0.00003 0.00003 2.09573 A96 2.09523 0.00000 0.00000 -0.00001 -0.00001 2.09523 A97 2.09664 0.00001 0.00000 0.00006 0.00006 2.09671 A98 2.09726 -0.00000 0.00000 -0.00002 -0.00002 2.09724 A99 2.08929 -0.00001 0.00000 -0.00005 -0.00005 2.08924 A100 2.09719 0.00000 0.00000 0.00005 0.00005 2.09723 A101 2.09697 -0.00000 0.00000 0.00002 0.00002 2.09699 A102 2.08894 0.00000 0.00000 -0.00006 -0.00006 2.08888 D1 3.12420 -0.00000 0.00000 0.00124 0.00124 3.12543 D2 -1.06413 -0.00000 0.00000 0.00139 0.00139 -1.06274 D3 1.01827 -0.00000 0.00000 0.00132 0.00132 1.01959 D4 -1.04541 -0.00000 0.00000 0.00128 0.00128 -1.04414 D5 1.04944 0.00000 0.00000 0.00143 0.00143 1.05087 D6 3.13185 0.00000 0.00000 0.00136 0.00136 3.13320 D7 1.09144 0.00000 0.00000 0.00132 0.00132 1.09275 D8 -3.09689 0.00000 0.00000 0.00147 0.00147 -3.09542 D9 -1.01449 0.00000 0.00000 0.00140 0.00140 -1.01309 D10 -1.02309 0.00001 0.00000 0.00036 0.00036 -1.02274 D11 1.06484 0.00000 0.00000 0.00041 0.00041 1.06525 D12 -3.13247 0.00000 0.00000 0.00036 0.00036 -3.13212 D13 3.13610 0.00000 0.00000 0.00028 0.00028 3.13638 D14 -1.05915 0.00000 0.00000 0.00033 0.00033 -1.05882 D15 1.02672 0.00000 0.00000 0.00028 0.00028 1.02700 D16 1.05603 -0.00000 0.00000 0.00041 0.00041 1.05643 D17 -3.13922 -0.00000 0.00000 0.00046 0.00046 -3.13876 D18 -1.05335 -0.00000 0.00000 0.00041 0.00041 -1.05294 D19 -3.11384 -0.00000 0.00000 0.00075 0.00075 -3.11309 D20 -1.03300 -0.00000 0.00000 0.00080 0.00080 -1.03221 D21 1.06052 -0.00000 0.00000 0.00077 0.00077 1.06129 D22 -1.00073 0.00000 0.00000 0.00075 0.00075 -0.99998 D23 1.08011 0.00000 0.00000 0.00080 0.00080 1.08090 D24 -3.10955 -0.00000 0.00000 0.00076 0.00076 -3.10879 D25 1.03276 0.00000 0.00000 0.00060 0.00060 1.03336 D26 3.11359 0.00000 0.00000 0.00065 0.00065 3.11424 D27 -1.07607 -0.00000 0.00000 0.00062 0.00062 -1.07545 D28 -1.04663 0.00000 0.00000 0.00277 0.00277 -1.04386 D29 2.22691 0.00000 0.00000 0.00799 0.00799 2.23489 D30 -3.11765 0.00000 0.00000 0.00283 0.00283 -3.11482 D31 0.15589 0.00000 0.00000 0.00805 0.00805 0.16394 D32 1.09335 0.00000 0.00000 0.00290 0.00290 1.09625 D33 -1.91630 0.00000 0.00000 0.00812 0.00812 -1.90818 D34 -3.10938 -0.00002 0.00000 0.00023 0.00023 -3.10915 D35 0.00863 -0.00000 0.00000 0.00113 0.00113 0.00976 D36 -0.09656 -0.00002 0.00000 -0.00486 -0.00486 -0.10142 D37 3.02145 -0.00000 0.00000 -0.00396 -0.00396 3.01750 D38 1.48703 0.00001 0.00000 0.00736 0.00736 1.49439 D39 -0.84436 0.00002 0.00000 0.00723 0.00723 -0.83713 D40 -2.81115 0.00002 0.00000 0.00709 0.00709 -2.80406 D41 -1.63272 -0.00001 0.00000 0.00652 0.00652 -1.62620 D42 2.31908 0.00000 0.00000 0.00639 0.00639 2.32547 D43 0.35228 0.00000 0.00000 0.00625 0.00625 0.35853 D44 3.02951 0.00000 0.00000 -0.01667 -0.01667 3.01284 D45 -0.04608 0.00000 0.00000 -0.01826 -0.01826 -0.06434 D46 -0.89134 0.00001 0.00000 -0.01581 -0.01581 -0.90716 D47 2.31625 0.00001 0.00000 -0.01741 -0.01741 2.29885 D48 1.08923 -0.00001 0.00000 -0.01651 -0.01651 1.07272 D49 -1.98635 -0.00001 0.00000 -0.01810 -0.01810 -2.00446 D50 -1.75512 0.00000 0.00000 -0.00037 -0.00037 -1.75549 D51 1.38834 0.00001 0.00000 -0.00028 -0.00028 1.38806 D52 2.19160 -0.00003 0.00000 -0.00073 -0.00073 2.19088 D53 -0.94812 -0.00002 0.00000 -0.00064 -0.00064 -0.94876 D54 0.18965 -0.00001 0.00000 -0.00008 -0.00008 0.18957 D55 -2.95007 0.00000 0.00000 0.00001 0.00001 -2.95006 D56 -3.09507 -0.00000 0.00000 -0.00173 -0.00173 -3.09680 D57 0.04529 -0.00001 0.00000 -0.00223 -0.00223 0.04306 D58 -0.01670 -0.00000 0.00000 -0.00015 -0.00015 -0.01685 D59 3.12366 -0.00000 0.00000 -0.00065 -0.00065 3.12300 D60 3.08778 -0.00000 0.00000 0.00155 0.00155 3.08933 D61 -0.05993 -0.00000 0.00000 0.00106 0.00106 -0.05888 D62 0.01206 0.00000 0.00000 0.00002 0.00002 0.01208 D63 -3.13565 -0.00000 0.00000 -0.00047 -0.00047 -3.13612 D64 0.00980 0.00000 0.00000 0.00019 0.00019 0.00998 D65 -3.13855 -0.00000 0.00000 -0.00028 -0.00028 -3.13882 D66 -3.13058 0.00000 0.00000 0.00069 0.00069 -3.12989 D67 0.00427 0.00000 0.00000 0.00022 0.00022 0.00449 D68 0.00204 -0.00000 0.00000 -0.00009 -0.00009 0.00195 D69 3.14021 0.00000 0.00000 -0.00026 -0.00026 3.13994 D70 -3.13277 0.00000 0.00000 0.00037 0.00037 -3.13240 D71 0.00540 0.00000 0.00000 0.00020 0.00020 0.00560 D72 -0.00662 0.00000 0.00000 -0.00004 -0.00004 -0.00666 D73 3.13920 0.00000 0.00000 0.00004 0.00005 3.13925 D74 3.13839 0.00000 0.00000 0.00013 0.00013 3.13853 D75 0.00104 0.00000 0.00000 0.00022 0.00022 0.00125 D76 -0.00054 -0.00000 0.00000 0.00007 0.00007 -0.00046 D77 -3.13609 0.00000 0.00000 0.00056 0.00056 -3.13553 D78 3.13685 -0.00000 0.00000 -0.00001 -0.00001 3.13684 D79 0.00129 0.00000 0.00000 0.00048 0.00048 0.00177 D80 1.11216 -0.00001 0.00000 -0.00090 -0.00090 1.11126 D81 -3.05112 0.00001 0.00000 -0.00080 -0.00080 -3.05193 D82 -1.02639 0.00000 0.00000 -0.00079 -0.00079 -1.02717 D83 -2.03136 -0.00001 0.00000 -0.00099 -0.00099 -2.03235 D84 0.08854 0.00000 0.00000 -0.00090 -0.00090 0.08765 D85 2.11328 -0.00001 0.00000 -0.00088 -0.00088 2.11240 D86 2.90147 -0.00002 0.00000 -0.00185 -0.00185 2.89961 D87 -0.21986 -0.00003 0.00000 -0.00259 -0.00259 -0.22245 D88 -0.23810 -0.00002 0.00000 -0.00176 -0.00176 -0.23986 D89 2.92376 -0.00002 0.00000 -0.00249 -0.00249 2.92127 D90 1.10789 0.00001 0.00000 0.00119 0.00119 1.10908 D91 -2.07906 0.00001 0.00000 0.00080 0.00080 -2.07827 D92 -0.99842 0.00000 0.00000 0.00109 0.00109 -0.99734 D93 2.09781 0.00000 0.00000 0.00069 0.00069 2.09850 D94 -3.04345 -0.00000 0.00000 0.00105 0.00105 -3.04240 D95 0.05279 -0.00000 0.00000 0.00066 0.00066 0.05344 D96 3.09975 -0.00000 0.00000 -0.00030 -0.00030 3.09945 D97 -0.04026 -0.00001 0.00000 -0.00057 -0.00057 -0.04082 D98 0.00288 0.00000 0.00000 0.00009 0.00009 0.00296 D99 -3.13713 -0.00000 0.00000 -0.00018 -0.00018 -3.13731 D100 -3.09828 -0.00000 0.00000 0.00010 0.00010 -3.09818 D101 0.03908 0.00000 0.00000 0.00002 0.00002 0.03909 D102 -0.00117 -0.00000 0.00000 -0.00029 -0.00029 -0.00146 D103 3.13619 -0.00000 0.00000 -0.00037 -0.00037 3.13582 D104 -0.00239 0.00000 0.00000 0.00004 0.00004 -0.00234 D105 -3.14018 -0.00000 0.00000 0.00002 0.00002 -3.14016 D106 3.13763 0.00000 0.00000 0.00031 0.00031 3.13794 D107 -0.00017 0.00000 0.00000 0.00029 0.00029 0.00012 D108 0.00015 0.00000 0.00000 0.00003 0.00003 0.00018 D109 -3.14122 0.00000 0.00000 0.00005 0.00005 -3.14117 D110 3.13794 0.00000 0.00000 0.00005 0.00005 3.13798 D111 -0.00343 0.00000 0.00000 0.00006 0.00006 -0.00337 D112 0.00155 -0.00000 0.00000 -0.00023 -0.00023 0.00132 D113 3.14081 0.00000 0.00000 0.00012 0.00012 3.14093 D114 -3.14027 -0.00000 0.00000 -0.00025 -0.00025 -3.14052 D115 -0.00101 0.00000 0.00000 0.00010 0.00010 -0.00091 D116 -0.00103 0.00000 0.00000 0.00036 0.00036 -0.00067 D117 -3.13839 0.00000 0.00000 0.00044 0.00044 -3.13794 D118 -3.14030 -0.00000 0.00000 0.00002 0.00002 -3.14029 D119 0.00553 -0.00000 0.00000 0.00010 0.00010 0.00562 D120 2.21846 0.00001 0.00000 0.00664 0.00664 2.22510 D121 -1.02614 0.00000 0.00000 0.00690 0.00690 -1.01924 D122 -0.94277 0.00001 0.00000 0.00735 0.00735 -0.93542 D123 2.09581 0.00001 0.00000 0.00761 0.00761 2.10342 D124 3.06494 0.00000 0.00000 0.00042 0.00042 3.06536 D125 -0.07928 0.00000 0.00000 0.00036 0.00036 -0.07892 D126 0.02404 0.00000 0.00000 0.00011 0.00011 0.02415 D127 -3.12018 0.00000 0.00000 0.00004 0.00004 -3.12013 D128 -3.04111 -0.00000 0.00000 -0.00029 -0.00029 -3.04139 D129 0.08628 -0.00000 0.00000 -0.00023 -0.00023 0.08605 D130 -0.00347 -0.00000 0.00000 -0.00005 -0.00005 -0.00352 D131 3.12391 -0.00000 0.00000 0.00001 0.00001 3.12392 D132 -0.02542 0.00000 0.00000 -0.00007 -0.00007 -0.02549 D133 3.12402 -0.00000 0.00000 -0.00012 -0.00012 3.12391 D134 3.11881 0.00000 0.00000 -0.00000 -0.00000 3.11881 D135 -0.01493 0.00000 0.00000 -0.00006 -0.00006 -0.01498 D136 0.00610 -0.00000 0.00000 -0.00003 -0.00003 0.00607 D137 -3.13125 -0.00000 0.00000 -0.00003 -0.00003 -3.13128 D138 3.13981 -0.00000 0.00000 0.00003 0.00003 3.13983 D139 0.00246 0.00000 0.00000 0.00002 0.00002 0.00248 D140 0.01447 0.00000 0.00000 0.00008 0.00008 0.01455 D141 -3.12821 0.00000 0.00000 0.00008 0.00008 -3.12812 D142 -3.13136 0.00000 0.00000 0.00008 0.00008 -3.13128 D143 0.00914 0.00000 0.00000 0.00009 0.00009 0.00923 D144 -0.01576 0.00000 0.00000 -0.00004 -0.00004 -0.01579 D145 3.13998 0.00000 0.00000 -0.00010 -0.00010 3.13989 D146 3.12692 0.00000 0.00000 -0.00004 -0.00004 3.12688 D147 -0.00053 0.00000 0.00000 -0.00010 -0.00010 -0.00063 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.063169 0.001800 NO RMS Displacement 0.012124 0.001200 NO Predicted change in Energy=-6.339008D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 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 2.935022 0.010889 2.058061 2 6 0 3.528924 -1.369988 1.744458 3 1 0 3.943354 -1.399027 0.737918 4 1 0 4.325887 -1.596489 2.456160 5 1 0 2.764282 -2.144820 1.828503 6 6 0 2.341310 0.007249 3.472545 7 1 0 1.567716 -0.757909 3.571133 8 1 0 3.123641 -0.203848 4.202866 9 1 0 1.902515 0.977697 3.717774 10 6 0 4.012728 1.101865 1.951959 11 1 0 3.596539 2.080134 2.203206 12 1 0 4.824976 0.889601 2.650778 13 1 0 4.426540 1.145863 0.945156 14 7 0 1.806930 0.308212 1.139537 15 6 0 1.860643 0.381188 -0.198253 16 6 0 0.544930 0.752910 -0.935591 17 6 0 0.312464 2.262206 -1.043156 18 6 0 -0.755182 2.721860 -1.819966 19 6 0 -0.977811 4.082631 -1.993349 20 6 0 -0.126345 5.011792 -1.400346 21 6 0 0.946209 4.564424 -0.637764 22 6 0 1.163676 3.199560 -0.461045 23 1 0 2.002116 2.876264 0.141640 24 1 0 1.617686 5.276342 -0.172604 25 1 0 -0.296914 6.073109 -1.535290 26 1 0 -1.812878 4.417008 -2.597493 27 1 0 -1.420768 2.012357 -2.297276 28 7 0 -0.677192 0.010243 -0.532698 29 6 0 -1.078607 -1.089908 -1.432843 30 6 0 -0.072100 -2.220615 -1.519246 31 6 0 0.236298 -2.991559 -0.395335 32 6 0 1.121827 -4.058307 -0.491062 33 6 0 1.710779 -4.372019 -1.714707 34 6 0 1.408221 -3.612344 -2.839292 35 6 0 0.521426 -2.542500 -2.739420 36 1 0 0.286840 -1.955846 -3.620933 37 1 0 1.861850 -3.848631 -3.794466 38 1 0 2.400764 -5.204075 -1.788646 39 1 0 1.351011 -4.648615 0.388155 40 1 0 -0.218762 -2.758380 0.560656 41 1 0 -2.025766 -1.482168 -1.074815 42 1 0 -1.252596 -0.681096 -2.430551 43 6 0 -1.360680 0.345921 0.593932 44 6 0 -2.744154 -0.194719 0.821379 45 6 0 -3.018067 -0.838694 2.029923 46 6 0 -4.307536 -1.271845 2.315629 47 6 0 -5.339354 -1.038183 1.409913 48 6 0 -5.075695 -0.376242 0.214226 49 6 0 -3.781337 0.036402 -0.084818 50 1 0 -3.584066 0.549550 -1.018142 51 1 0 -5.877022 -0.180996 -0.487949 52 1 0 -6.346100 -1.367403 1.637098 53 1 0 -4.508418 -1.785169 3.248125 54 1 0 -2.218517 -1.000693 2.742226 55 8 0 -0.879283 1.110188 1.440504 56 1 0 0.747052 0.404084 -1.947809 57 8 0 2.872236 0.199311 -0.877990 58 1 0 0.921733 0.596137 1.551600 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1558468 0.1450486 0.1099265 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2946.7684697882 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 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= 58. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.30D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.97D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269281/Gau-39966.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999981 -0.000344 0.000112 -0.006183 Ang= -0.71 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= 47330352. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3889 917. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2808. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 2484 2354. Error on total polarization charges = 0.02372 SCF Done: E(RB3LYP) = -1267.99975335 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000133 -0.000005367 -0.000008157 2 6 -0.000001274 -0.000001393 0.000002510 3 1 -0.000003366 0.000007768 0.000005632 4 1 0.000001314 -0.000005429 -0.000001853 5 1 -0.000006222 0.000002023 0.000000141 6 6 -0.000004120 0.000000313 0.000003390 7 1 -0.000003117 -0.000000109 0.000000971 8 1 -0.000001563 -0.000000139 -0.000001600 9 1 -0.000002664 -0.000003172 0.000002479 10 6 0.000003847 0.000002571 -0.000002704 11 1 0.000000179 0.000000294 0.000005614 12 1 -0.000003921 0.000001403 0.000006996 13 1 0.000010585 -0.000005305 0.000014607 14 7 -0.000011103 0.000023114 -0.000019850 15 6 0.000018861 0.000023608 0.000025126 16 6 -0.000022623 -0.000005910 -0.000021400 17 6 0.000039320 -0.000036495 0.000019192 18 6 -0.000011510 0.000001446 -0.000030609 19 6 0.000004458 0.000011750 -0.000009104 20 6 -0.000003011 -0.000008350 0.000001668 21 6 0.000001566 0.000006784 0.000010143 22 6 -0.000012080 0.000002858 0.000012898 23 1 -0.000003057 0.000002557 0.000007944 24 1 0.000001497 0.000003906 -0.000000864 25 1 -0.000003391 0.000004842 -0.000001590 26 1 -0.000001542 0.000003325 -0.000002890 27 1 0.000013774 -0.000009735 0.000003863 28 7 -0.000012659 0.000031101 0.000038531 29 6 0.000015314 0.000007777 0.000012737 30 6 -0.000012405 -0.000021252 0.000001082 31 6 -0.000000715 -0.000001049 -0.000013051 32 6 0.000001640 -0.000003046 -0.000006131 33 6 0.000000776 0.000010909 -0.000003551 34 6 -0.000001396 -0.000014757 0.000007373 35 6 0.000004384 0.000012677 -0.000008401 36 1 -0.000000504 -0.000002355 -0.000001356 37 1 0.000001028 -0.000001346 -0.000003504 38 1 -0.000001263 -0.000001890 0.000000534 39 1 0.000001119 -0.000003895 0.000001207 40 1 0.000007071 -0.000010069 -0.000007156 41 1 0.000006590 0.000020375 0.000009360 42 1 0.000019401 -0.000017252 0.000002231 43 6 -0.000024791 -0.000011840 0.000019767 44 6 0.000013281 -0.000005308 -0.000026142 45 6 -0.000010908 -0.000013421 0.000004061 46 6 0.000003359 0.000033966 0.000004812 47 6 0.000024177 -0.000012402 -0.000011795 48 6 -0.000020792 -0.000016546 0.000001422 49 6 -0.000001696 0.000013136 0.000015497 50 1 -0.000016937 -0.000008049 -0.000016225 51 1 0.000002703 0.000000198 -0.000002430 52 1 -0.000000248 -0.000000861 -0.000001124 53 1 0.000000475 -0.000002919 -0.000002845 54 1 0.000004022 0.000001936 -0.000004252 55 8 0.000009191 0.000012876 -0.000022240 56 1 0.000004888 0.000012909 -0.000003499 57 8 -0.000013258 -0.000019069 -0.000019662 58 1 -0.000002818 -0.000007696 0.000012198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039320 RMS 0.000011828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106646 RMS 0.000014513 Search for a local minimum. Step number 19 out of a maximum of 319 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 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= 2.07D-05 DEPred=-6.34D-07 R=-3.26D+01 Trust test=-3.26D+01 RLast= 5.08D-02 DXMaxT set to 5.00D-02 ITU= -1 -1 1 1 1 -1 0 1 1 -1 1 0 0 1 -1 1 1 0 0 Eigenvalues --- 0.00064 0.00308 0.00350 0.00372 0.00407 Eigenvalues --- 0.00672 0.00771 0.00907 0.00956 0.01411 Eigenvalues --- 0.01533 0.01674 0.01798 0.01841 0.02033 Eigenvalues --- 0.02215 0.02238 0.02263 0.02266 0.02269 Eigenvalues --- 0.02282 0.02283 0.02286 0.02288 0.02290 Eigenvalues --- 0.02294 0.02298 0.02298 0.02300 0.02302 Eigenvalues --- 0.02303 0.02304 0.02307 0.02308 0.02310 Eigenvalues --- 0.02311 0.02315 0.02358 0.02409 0.03147 Eigenvalues --- 0.03874 0.04333 0.04635 0.04953 0.05191 Eigenvalues --- 0.05268 0.05528 0.05533 0.05569 0.05659 Eigenvalues --- 0.05686 0.05689 0.05739 0.06113 0.06602 Eigenvalues --- 0.07367 0.07806 0.10280 0.13568 0.15138 Eigenvalues --- 0.15310 0.15450 0.15923 0.15971 0.15981 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16007 Eigenvalues --- 0.16011 0.16025 0.16040 0.16094 0.16174 Eigenvalues --- 0.16182 0.18885 0.21768 0.21992 0.21996 Eigenvalues --- 0.22001 0.22005 0.22013 0.22050 0.22230 Eigenvalues --- 0.22976 0.23471 0.23483 0.24024 0.24981 Eigenvalues --- 0.25079 0.25104 0.25434 0.25541 0.27709 Eigenvalues --- 0.28929 0.29279 0.29674 0.29699 0.30343 Eigenvalues --- 0.31875 0.33094 0.33372 0.33937 0.34356 Eigenvalues --- 0.34628 0.35036 0.35058 0.35084 0.35169 Eigenvalues --- 0.35184 0.35197 0.35217 0.35285 0.35298 Eigenvalues --- 0.35823 0.35875 0.35922 0.35940 0.35961 Eigenvalues --- 0.35966 0.35979 0.35994 0.36000 0.36007 Eigenvalues --- 0.36013 0.36017 0.36060 0.36128 0.36340 Eigenvalues --- 0.36644 0.36940 0.38737 0.42713 0.43239 Eigenvalues --- 0.43509 0.43605 0.43654 0.44173 0.44475 Eigenvalues --- 0.45373 0.47329 0.47785 0.47835 0.47908 Eigenvalues --- 0.48070 0.48255 0.48300 0.48431 0.48534 Eigenvalues --- 0.48552 0.48629 0.49893 0.56094 0.56961 Eigenvalues --- 0.59180 0.90061 0.95359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-7.01264799D-07. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T RFO-DIIS coefs: 0.44559 0.43954 0.35338 -0.16061 -0.04387 RFO-DIIS coefs: 0.09816 -0.06141 -0.07825 -0.00566 0.01315 Iteration 1 RMS(Cart)= 0.00538489 RMS(Int)= 0.00000873 Iteration 2 RMS(Cart)= 0.00001472 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90175 0.00000 0.00000 0.00001 0.00001 2.90176 R2 2.89891 0.00001 0.00004 -0.00001 0.00003 2.89894 R3 2.90486 -0.00001 -0.00005 0.00001 -0.00003 2.90483 R4 2.80590 0.00000 -0.00004 0.00002 -0.00002 2.80587 R5 2.05773 -0.00000 0.00001 0.00001 0.00002 2.05775 R6 2.06402 -0.00001 -0.00001 0.00000 -0.00001 2.06401 R7 2.06327 -0.00000 -0.00003 0.00002 -0.00001 2.06326 R8 2.06459 0.00000 0.00000 0.00001 0.00001 2.06460 R9 2.06142 0.00000 -0.00001 0.00001 -0.00000 2.06142 R10 2.06530 -0.00000 -0.00001 0.00000 -0.00001 2.06529 R11 2.06435 -0.00000 -0.00002 0.00001 -0.00001 2.06434 R12 2.06417 0.00000 -0.00002 0.00001 -0.00000 2.06417 R13 2.05870 0.00001 -0.00003 0.00002 -0.00000 2.05869 R14 2.53385 0.00002 -0.00000 -0.00001 -0.00002 2.53383 R15 1.92369 0.00000 -0.00000 0.00001 0.00000 1.92369 R16 2.93544 0.00002 0.00015 0.00000 0.00015 2.93559 R17 2.32862 -0.00003 0.00000 -0.00001 -0.00001 2.32861 R18 2.89294 -0.00001 0.00000 0.00002 0.00003 2.89297 R19 2.80767 -0.00001 -0.00014 -0.00002 -0.00016 2.80750 R20 2.05895 0.00000 0.00003 0.00000 0.00003 2.05898 R21 2.64196 0.00002 0.00000 -0.00002 -0.00002 2.64194 R22 2.63347 -0.00001 0.00008 -0.00002 0.00006 2.63353 R23 2.62619 0.00001 -0.00001 0.00003 0.00002 2.62621 R24 2.04774 0.00001 -0.00000 -0.00000 -0.00001 2.04773 R25 2.63208 -0.00000 -0.00004 0.00001 -0.00003 2.63204 R26 2.04766 -0.00000 -0.00000 0.00000 -0.00000 2.04766 R27 2.62668 -0.00000 -0.00003 0.00002 -0.00001 2.62667 R28 2.04728 0.00000 -0.00000 0.00000 -0.00000 2.04728 R29 2.63302 -0.00001 -0.00003 -0.00000 -0.00003 2.63299 R30 2.04761 0.00000 -0.00000 0.00001 0.00000 2.04762 R31 2.04469 0.00001 -0.00001 0.00001 0.00001 2.04470 R32 2.79125 0.00002 0.00003 0.00002 0.00005 2.79130 R33 2.56970 0.00003 0.00003 -0.00003 0.00001 2.56971 R34 2.86530 -0.00004 -0.00008 -0.00001 -0.00009 2.86521 R35 2.05204 -0.00002 -0.00003 0.00002 -0.00001 2.05203 R36 2.06389 0.00002 0.00006 -0.00001 0.00005 2.06394 R37 2.64064 -0.00002 -0.00006 0.00001 -0.00005 2.64060 R38 2.63527 -0.00000 -0.00004 0.00001 -0.00002 2.63525 R39 2.62616 -0.00000 -0.00000 -0.00000 -0.00000 2.62615 R40 2.04874 -0.00000 -0.00001 0.00001 -0.00000 2.04873 R41 2.63384 0.00000 -0.00003 0.00003 -0.00001 2.63383 R42 2.04755 -0.00000 -0.00001 0.00000 -0.00000 2.04755 R43 2.62756 0.00000 0.00002 -0.00001 0.00001 2.62757 R44 2.04742 0.00000 -0.00001 0.00000 -0.00000 2.04742 R45 2.63273 -0.00000 -0.00004 0.00002 -0.00002 2.63270 R46 2.04751 -0.00000 -0.00001 0.00001 -0.00000 2.04751 R47 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R48 2.83964 0.00001 0.00005 -0.00002 0.00003 2.83967 R49 2.33939 0.00002 -0.00009 0.00006 -0.00003 2.33937 R50 2.63907 -0.00000 -0.00015 0.00009 -0.00006 2.63901 R51 2.63910 -0.00000 0.00005 -0.00005 -0.00000 2.63910 R52 2.62664 -0.00002 0.00004 -0.00004 -0.00000 2.62664 R53 2.04658 -0.00000 0.00001 -0.00000 0.00001 2.04659 R54 2.63179 0.00002 -0.00004 0.00005 0.00000 2.63180 R55 2.04702 -0.00000 -0.00001 0.00000 -0.00000 2.04702 R56 2.63029 -0.00002 0.00001 -0.00003 -0.00002 2.63027 R57 2.04714 0.00000 -0.00001 0.00000 -0.00000 2.04714 R58 2.62874 0.00001 -0.00003 0.00003 0.00001 2.62875 R59 2.04693 0.00000 -0.00000 0.00000 -0.00000 2.04693 R60 2.04696 -0.00001 0.00002 -0.00001 0.00001 2.04697 A1 1.91333 -0.00001 0.00005 -0.00004 0.00001 1.91334 A2 1.93155 -0.00001 -0.00003 -0.00003 -0.00006 1.93149 A3 1.92579 0.00002 -0.00008 0.00004 -0.00004 1.92575 A4 1.91417 0.00002 -0.00000 0.00004 0.00004 1.91421 A5 1.85129 -0.00001 0.00001 0.00001 0.00002 1.85131 A6 1.92606 -0.00001 0.00006 -0.00002 0.00005 1.92611 A7 1.93903 0.00001 -0.00003 0.00005 0.00002 1.93905 A8 1.91306 -0.00001 0.00005 -0.00002 0.00003 1.91309 A9 1.93007 -0.00000 0.00001 -0.00000 0.00000 1.93007 A10 1.89556 -0.00000 -0.00009 0.00001 -0.00009 1.89547 A11 1.89522 0.00000 0.00006 -0.00002 0.00005 1.89527 A12 1.88986 -0.00000 0.00001 -0.00002 -0.00001 1.88985 A13 1.93789 0.00000 0.00004 -0.00001 0.00003 1.93792 A14 1.91794 0.00000 0.00003 -0.00001 0.00002 1.91796 A15 1.93925 0.00000 -0.00005 0.00003 -0.00002 1.93924 A16 1.88795 -0.00000 -0.00003 -0.00001 -0.00004 1.88792 A17 1.89372 -0.00000 -0.00002 0.00000 -0.00002 1.89370 A18 1.88551 -0.00000 0.00003 -0.00001 0.00002 1.88554 A19 1.93113 0.00000 -0.00001 0.00001 0.00000 1.93114 A20 1.91692 -0.00000 -0.00012 0.00002 -0.00010 1.91683 A21 1.93774 -0.00002 0.00002 -0.00006 -0.00005 1.93769 A22 1.88618 0.00000 0.00004 0.00001 0.00005 1.88623 A23 1.89769 0.00001 -0.00002 0.00004 0.00003 1.89771 A24 1.89298 0.00001 0.00009 -0.00002 0.00007 1.89305 A25 2.21138 0.00002 0.00007 0.00001 0.00008 2.21145 A26 2.05656 -0.00001 0.00005 0.00006 0.00010 2.05667 A27 2.00788 -0.00001 0.00013 -0.00006 0.00006 2.00795 A28 2.04057 -0.00000 -0.00019 0.00005 -0.00014 2.04043 A29 2.18366 0.00001 0.00002 0.00001 0.00003 2.18369 A30 2.05875 -0.00001 0.00015 -0.00005 0.00011 2.05885 A31 1.98002 -0.00003 -0.00002 0.00004 0.00002 1.98004 A32 2.03575 -0.00002 -0.00035 -0.00005 -0.00040 2.03535 A33 1.77955 0.00001 0.00006 -0.00008 -0.00002 1.77953 A34 1.96813 0.00004 0.00021 0.00003 0.00024 1.96837 A35 1.85307 -0.00000 0.00009 -0.00000 0.00009 1.85315 A36 1.81778 0.00000 0.00005 0.00006 0.00012 1.81790 A37 2.07048 0.00011 0.00063 0.00007 0.00070 2.07117 A38 2.14247 -0.00011 -0.00057 -0.00010 -0.00067 2.14181 A39 2.06849 -0.00000 -0.00008 0.00002 -0.00006 2.06843 A40 2.11016 -0.00001 0.00000 -0.00001 -0.00000 2.11015 A41 2.09271 0.00001 0.00007 -0.00003 0.00004 2.09275 A42 2.08032 -0.00000 -0.00008 0.00004 -0.00004 2.08028 A43 2.09689 0.00000 0.00006 -0.00000 0.00006 2.09694 A44 2.08883 0.00000 -0.00001 -0.00002 -0.00003 2.08881 A45 2.09744 -0.00000 -0.00005 0.00002 -0.00003 2.09742 A46 2.08356 0.00000 -0.00003 -0.00001 -0.00004 2.08352 A47 2.09930 0.00000 -0.00000 0.00003 0.00003 2.09933 A48 2.10032 -0.00000 0.00003 -0.00002 0.00001 2.10033 A49 2.10052 -0.00000 -0.00000 0.00001 0.00000 2.10052 A50 2.09698 -0.00000 0.00001 -0.00000 0.00001 2.09699 A51 2.08567 0.00000 -0.00001 -0.00000 -0.00001 2.08566 A52 2.10664 0.00001 0.00006 -0.00001 0.00005 2.10669 A53 2.10019 -0.00001 0.00001 -0.00000 0.00001 2.10020 A54 2.07633 0.00000 -0.00007 0.00001 -0.00006 2.07628 A55 2.01595 -0.00002 -0.00003 0.00007 0.00004 2.01599 A56 2.11148 -0.00004 -0.00005 -0.00004 -0.00009 2.11138 A57 2.15576 0.00006 0.00008 -0.00003 0.00005 2.15581 A58 1.99298 -0.00005 0.00001 -0.00009 -0.00008 1.99291 A59 1.88091 0.00002 -0.00000 -0.00005 -0.00006 1.88086 A60 1.89780 0.00002 -0.00005 0.00011 0.00007 1.89787 A61 1.90542 0.00000 0.00002 -0.00003 -0.00001 1.90541 A62 1.91010 0.00001 -0.00003 0.00007 0.00005 1.91014 A63 1.87282 -0.00000 0.00004 -0.00000 0.00003 1.87286 A64 2.10842 -0.00003 -0.00004 -0.00001 -0.00005 2.10837 A65 2.09961 0.00002 0.00002 0.00001 0.00002 2.09964 A66 2.07427 0.00001 0.00004 -0.00000 0.00004 2.07430 A67 2.10450 -0.00000 -0.00000 -0.00000 -0.00001 2.10449 A68 2.09201 -0.00001 -0.00005 -0.00000 -0.00005 2.09196 A69 2.08668 0.00001 0.00005 0.00001 0.00006 2.08674 A70 2.09729 -0.00000 -0.00002 0.00001 -0.00001 2.09729 A71 2.09103 0.00000 0.00001 -0.00000 0.00000 2.09104 A72 2.09485 -0.00000 0.00001 -0.00001 0.00001 2.09486 A73 2.08880 -0.00000 -0.00000 0.00000 0.00000 2.08881 A74 2.09656 -0.00000 -0.00000 -0.00000 -0.00001 2.09655 A75 2.09782 0.00000 0.00000 0.00000 0.00001 2.09783 A76 2.09449 -0.00000 0.00001 -0.00001 0.00000 2.09449 A77 2.09758 0.00000 0.00001 0.00000 0.00001 2.09759 A78 2.09112 -0.00000 -0.00002 0.00000 -0.00002 2.09110 A79 2.10701 -0.00001 -0.00003 0.00001 -0.00003 2.10699 A80 2.08777 0.00000 -0.00002 0.00001 -0.00001 2.08777 A81 2.08839 0.00001 0.00005 -0.00001 0.00003 2.08842 A82 2.09364 0.00006 -0.00012 0.00006 -0.00006 2.09358 A83 2.12177 -0.00004 0.00011 -0.00004 0.00007 2.12184 A84 2.06761 -0.00001 0.00000 -0.00002 -0.00001 2.06760 A85 2.06857 -0.00004 0.00028 -0.00013 0.00015 2.06872 A86 2.12469 0.00005 -0.00037 0.00017 -0.00020 2.12449 A87 2.08539 -0.00001 0.00006 -0.00002 0.00004 2.08543 A88 2.09849 0.00001 -0.00005 0.00001 -0.00004 2.09845 A89 2.08673 -0.00001 0.00010 -0.00005 0.00005 2.08678 A90 2.09797 0.00000 -0.00006 0.00004 -0.00001 2.09795 A91 2.09597 0.00000 0.00003 -0.00001 0.00002 2.09598 A92 2.09054 0.00000 -0.00002 0.00002 -0.00000 2.09054 A93 2.09665 -0.00000 -0.00001 -0.00001 -0.00002 2.09663 A94 2.09222 -0.00000 0.00001 -0.00001 0.00000 2.09223 A95 2.09573 0.00000 -0.00002 0.00001 -0.00001 2.09572 A96 2.09523 0.00000 0.00001 0.00000 0.00001 2.09524 A97 2.09671 -0.00000 -0.00003 0.00001 -0.00002 2.09669 A98 2.09724 0.00000 0.00001 0.00001 0.00002 2.09726 A99 2.08924 -0.00000 0.00003 -0.00002 0.00000 2.08924 A100 2.09723 0.00001 -0.00002 0.00001 -0.00001 2.09723 A101 2.09699 0.00001 -0.00000 0.00002 0.00001 2.09700 A102 2.08888 -0.00001 0.00002 -0.00003 -0.00001 2.08887 D1 3.12543 0.00000 -0.00038 0.00001 -0.00037 3.12506 D2 -1.06274 -0.00000 -0.00049 0.00004 -0.00045 -1.06319 D3 1.01959 -0.00001 -0.00045 0.00000 -0.00044 1.01915 D4 -1.04414 0.00001 -0.00038 0.00001 -0.00036 -1.04450 D5 1.05087 0.00001 -0.00048 0.00004 -0.00044 1.05043 D6 3.13320 0.00000 -0.00044 0.00000 -0.00043 3.13277 D7 1.09275 0.00000 -0.00037 -0.00000 -0.00038 1.09238 D8 -3.09542 0.00000 -0.00048 0.00003 -0.00045 -3.09587 D9 -1.01309 -0.00001 -0.00044 -0.00001 -0.00045 -1.01354 D10 -1.02274 -0.00001 -0.00007 0.00007 0.00000 -1.02274 D11 1.06525 -0.00001 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-0.00002 0.00726 -0.00000 0.00725 2.30610 D48 1.07272 0.00001 0.00710 -0.00011 0.00699 1.07971 D49 -2.00446 0.00000 0.00747 0.00009 0.00756 -1.99690 D50 -1.75549 -0.00001 -0.00009 0.00007 -0.00002 -1.75550 D51 1.38806 -0.00001 -0.00004 0.00004 0.00000 1.38806 D52 2.19088 0.00001 0.00009 0.00003 0.00012 2.19100 D53 -0.94876 0.00001 0.00014 0.00000 0.00014 -0.94862 D54 0.18957 -0.00001 -0.00014 -0.00001 -0.00016 0.18942 D55 -2.95006 -0.00001 -0.00009 -0.00005 -0.00014 -2.95020 D56 -3.09680 -0.00000 0.00052 0.00012 0.00064 -3.09616 D57 0.04306 -0.00000 0.00088 -0.00007 0.00081 0.04387 D58 -0.01685 -0.00000 0.00015 -0.00008 0.00007 -0.01679 D59 3.12300 -0.00000 0.00050 -0.00026 0.00024 3.12324 D60 3.08933 0.00001 -0.00047 -0.00011 -0.00057 3.08876 D61 -0.05888 0.00001 -0.00027 -0.00010 -0.00037 -0.05924 D62 0.01208 -0.00000 -0.00012 0.00009 -0.00003 0.01206 D63 -3.13612 -0.00000 0.00008 0.00010 0.00018 -3.13594 D64 0.00998 -0.00000 -0.00009 -0.00001 -0.00009 0.00989 D65 -3.13882 0.00000 0.00015 -0.00004 0.00012 -3.13871 D66 -3.12989 0.00000 -0.00044 0.00018 -0.00026 -3.13015 D67 0.00449 0.00000 -0.00021 0.00015 -0.00005 0.00444 D68 0.00195 0.00000 -0.00000 0.00008 0.00007 0.00202 D69 3.13994 0.00000 0.00003 0.00008 0.00011 3.14005 D70 -3.13240 0.00000 -0.00024 0.00011 -0.00013 -3.13253 D71 0.00560 0.00000 -0.00021 0.00011 -0.00010 0.00550 D72 -0.00666 -0.00000 0.00003 -0.00007 -0.00004 -0.00670 D73 3.13925 -0.00000 0.00001 -0.00004 -0.00003 3.13921 D74 3.13853 -0.00000 0.00000 -0.00007 -0.00007 3.13846 D75 0.00125 -0.00000 -0.00002 -0.00005 -0.00007 0.00119 D76 -0.00046 0.00000 0.00003 -0.00002 0.00001 -0.00045 D77 -3.13553 0.00000 -0.00016 -0.00003 -0.00019 -3.13572 D78 3.13684 0.00000 0.00005 -0.00004 0.00001 3.13685 D79 0.00177 0.00000 -0.00014 -0.00005 -0.00019 0.00158 D80 1.11126 0.00000 0.00035 -0.00009 0.00026 1.11152 D81 -3.05193 -0.00002 0.00039 -0.00024 0.00016 -3.05177 D82 -1.02717 0.00000 0.00041 -0.00021 0.00020 -1.02697 D83 -2.03235 0.00001 0.00030 -0.00006 0.00024 -2.03211 D84 0.08765 -0.00001 0.00034 -0.00020 0.00014 0.08779 D85 2.11240 0.00001 0.00036 -0.00018 0.00018 2.11259 D86 2.89961 0.00001 0.00066 0.00004 0.00070 2.90032 D87 -0.22245 0.00001 0.00118 -0.00006 0.00112 -0.22133 D88 -0.23986 0.00001 0.00072 0.00000 0.00072 -0.23914 D89 2.92127 0.00000 0.00123 -0.00010 0.00113 2.92240 D90 1.10908 -0.00001 -0.00072 0.00012 -0.00060 1.10848 D91 -2.07827 -0.00000 -0.00034 0.00002 -0.00032 -2.07859 D92 -0.99734 0.00000 -0.00074 0.00027 -0.00047 -0.99781 D93 2.09850 0.00001 -0.00037 0.00018 -0.00019 2.09831 D94 -3.04240 0.00000 -0.00079 0.00026 -0.00053 -3.04293 D95 0.05344 0.00001 -0.00041 0.00016 -0.00025 0.05319 D96 3.09945 0.00001 0.00034 -0.00007 0.00027 3.09972 D97 -0.04082 0.00001 0.00057 -0.00022 0.00035 -0.04047 D98 0.00296 0.00000 -0.00004 0.00002 -0.00001 0.00295 D99 -3.13731 0.00000 0.00020 -0.00013 0.00007 -3.13724 D100 -3.09818 -0.00000 -0.00025 0.00009 -0.00016 -3.09835 D101 0.03909 -0.00001 -0.00036 0.00018 -0.00018 0.03891 D102 -0.00146 0.00000 0.00012 -0.00000 0.00011 -0.00135 D103 3.13582 0.00000 0.00001 0.00009 0.00010 3.13592 D104 -0.00234 -0.00000 0.00003 -0.00003 -0.00000 -0.00234 D105 -3.14016 -0.00000 0.00003 -0.00004 -0.00001 -3.14017 D106 3.13794 0.00000 -0.00021 0.00012 -0.00008 3.13785 D107 0.00012 0.00000 -0.00021 0.00011 -0.00010 0.00003 D108 0.00018 -0.00000 -0.00010 0.00001 -0.00009 0.00009 D109 -3.14117 0.00000 -0.00011 0.00007 -0.00004 -3.14121 D110 3.13798 -0.00000 -0.00010 0.00002 -0.00008 3.13790 D111 -0.00337 -0.00000 -0.00011 0.00008 -0.00003 -0.00340 D112 0.00132 0.00001 0.00018 0.00001 0.00019 0.00151 D113 3.14093 0.00000 -0.00002 0.00001 -0.00001 3.14091 D114 -3.14052 0.00000 0.00019 -0.00005 0.00014 -3.14038 D115 -0.00091 -0.00000 -0.00001 -0.00005 -0.00006 -0.00097 D116 -0.00067 -0.00000 -0.00019 -0.00001 -0.00020 -0.00087 D117 -3.13794 -0.00000 -0.00008 -0.00011 -0.00019 -3.13813 D118 -3.14029 0.00000 0.00001 -0.00001 -0.00000 -3.14029 D119 0.00562 0.00000 0.00012 -0.00010 0.00002 0.00564 D120 2.22510 -0.00002 -0.00281 -0.00014 -0.00295 2.22216 D121 -1.01924 -0.00002 -0.00302 0.00002 -0.00300 -1.02225 D122 -0.93542 -0.00001 -0.00330 -0.00004 -0.00334 -0.93876 D123 2.10342 -0.00001 -0.00352 0.00011 -0.00340 2.10002 D124 3.06536 0.00001 -0.00025 0.00018 -0.00006 3.06529 D125 -0.07892 0.00000 -0.00020 0.00015 -0.00005 -0.07898 D126 0.02415 0.00000 -0.00001 0.00002 0.00001 0.02416 D127 -3.12013 0.00000 0.00003 -0.00001 0.00002 -3.12011 D128 -3.04139 -0.00000 0.00020 -0.00014 0.00005 -3.04134 D129 0.08605 -0.00001 0.00017 -0.00034 -0.00017 0.08588 D130 -0.00352 -0.00000 -0.00000 0.00000 0.00000 -0.00352 D131 3.12392 -0.00001 -0.00003 -0.00019 -0.00022 3.12370 D132 -0.02549 -0.00000 0.00001 -0.00002 -0.00000 -0.02550 D133 3.12391 -0.00000 0.00004 -0.00001 0.00003 3.12394 D134 3.11881 0.00000 -0.00003 0.00001 -0.00001 3.11879 D135 -0.01498 0.00000 -0.00000 0.00003 0.00002 -0.01496 D136 0.00607 -0.00000 0.00000 -0.00001 -0.00001 0.00606 D137 -3.13128 0.00000 0.00004 -0.00002 0.00003 -3.13125 D138 3.13983 -0.00000 -0.00003 -0.00002 -0.00005 3.13979 D139 0.00248 -0.00000 0.00002 -0.00003 -0.00001 0.00247 D140 0.01455 0.00000 -0.00002 0.00003 0.00002 0.01456 D141 -3.12812 0.00000 -0.00001 0.00004 0.00003 -3.12810 D142 -3.13128 0.00000 -0.00006 0.00004 -0.00002 -3.13130 D143 0.00923 0.00000 -0.00005 0.00005 -0.00001 0.00922 D144 -0.01579 -0.00000 0.00002 -0.00003 -0.00001 -0.01580 D145 3.13989 0.00001 0.00005 0.00016 0.00021 3.14010 D146 3.12688 -0.00000 0.00001 -0.00004 -0.00002 3.12685 D147 -0.00063 0.00001 0.00004 0.00015 0.00020 -0.00043 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.026216 0.001800 NO RMS Displacement 0.005384 0.001200 NO Predicted change in Energy=-3.421129D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 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 2.934059 -0.000208 2.059043 2 6 0 3.516961 -1.386896 1.750455 3 1 0 3.930346 -1.423162 0.743711 4 1 0 4.312770 -1.616759 2.462365 5 1 0 2.746414 -2.155428 1.838238 6 6 0 2.340996 0.006228 3.473807 7 1 0 1.561458 -0.752444 3.575697 8 1 0 3.121972 -0.208219 4.204598 9 1 0 1.909942 0.981020 3.715487 10 6 0 4.020294 1.081783 1.948256 11 1 0 3.611839 2.064353 2.195356 12 1 0 4.830850 0.866022 2.647964 13 1 0 4.434334 1.118202 0.941246 14 7 0 1.807920 0.302393 1.139865 15 6 0 1.861888 0.371599 -0.198107 16 6 0 0.548325 0.749996 -0.936049 17 6 0 0.323422 2.260458 -1.043540 18 6 0 -0.746435 2.726153 -1.813658 19 6 0 -0.961532 4.088157 -1.986942 20 6 0 -0.100319 5.012490 -1.400543 21 6 0 0.974428 4.559048 -0.644677 22 6 0 1.184401 3.193015 -0.468047 23 1 0 2.024894 2.865031 0.129228 24 1 0 1.653500 5.267123 -0.184704 25 1 0 -0.265091 6.074737 -1.535361 26 1 0 -1.798543 4.427242 -2.585746 27 1 0 -1.419830 2.020485 -2.285665 28 7 0 -0.677301 0.013159 -0.533409 29 6 0 -1.083823 -1.085082 -1.433636 30 6 0 -0.082818 -2.220638 -1.519545 31 6 0 0.221896 -2.992447 -0.395254 32 6 0 1.102499 -4.063315 -0.490390 33 6 0 1.690108 -4.380308 -1.713830 34 6 0 1.391079 -3.619829 -2.838824 35 6 0 0.509322 -2.545791 -2.739513 36 1 0 0.277578 -1.958396 -3.621284 37 1 0 1.843704 -3.858631 -3.793845 38 1 0 2.376282 -5.215549 -1.787302 39 1 0 1.328880 -4.654255 0.389126 40 1 0 -0.232269 -2.756718 0.560535 41 1 0 -2.032964 -1.472684 -1.075799 42 1 0 -1.255540 -0.675535 -2.431463 43 6 0 -1.359314 0.352145 0.593128 44 6 0 -2.745043 -0.182641 0.820784 45 6 0 -3.020847 -0.828199 2.028014 46 6 0 -4.312096 -1.255910 2.313878 47 6 0 -5.343644 -1.015175 1.409704 48 6 0 -5.077978 -0.351609 0.215374 49 6 0 -3.781943 0.055597 -0.083889 50 1 0 -3.583141 0.570234 -1.016075 51 1 0 -5.879022 -0.150845 -0.485566 52 1 0 -6.351726 -1.340148 1.637072 53 1 0 -4.514560 -1.770491 3.245336 54 1 0 -2.221429 -0.995709 2.739199 55 8 0 -0.874913 1.115036 1.439205 56 1 0 0.749162 0.400191 -1.948203 57 8 0 2.872221 0.181756 -0.877530 58 1 0 0.924089 0.595417 1.551268 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1558537 0.1450734 0.1099182 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2946.8343869861 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 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= 58. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.31D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.99D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269281/Gau-39966.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000153 -0.000019 0.002370 Ang= 0.27 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= 47592867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3680 3460. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2043. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-13 for 3340 3308. Error on total polarization charges = 0.02371 SCF Done: E(RB3LYP) = -1267.99975641 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001950 -0.000002635 -0.000005764 2 6 -0.000000287 -0.000001481 -0.000001631 3 1 0.000003435 -0.000000323 0.000003056 4 1 -0.000000131 -0.000001198 0.000001894 5 1 -0.000002799 -0.000002531 0.000004006 6 6 0.000004542 -0.000000348 0.000000239 7 1 -0.000001201 -0.000001003 0.000001746 8 1 -0.000001138 0.000001023 0.000001339 9 1 -0.000001765 -0.000000795 0.000000404 10 6 0.000002800 0.000003882 -0.000000812 11 1 -0.000002714 0.000001309 0.000002095 12 1 -0.000001551 0.000001770 0.000002945 13 1 -0.000000193 -0.000000976 0.000004592 14 7 -0.000009115 0.000007076 -0.000000899 15 6 0.000013638 0.000009310 0.000010701 16 6 -0.000004502 -0.000001866 -0.000013402 17 6 0.000012009 -0.000012459 -0.000001198 18 6 -0.000007737 -0.000001501 -0.000000774 19 6 0.000000382 0.000004820 -0.000004618 20 6 0.000001988 -0.000002314 -0.000001907 21 6 -0.000000119 0.000006482 0.000001917 22 6 -0.000001658 0.000004607 0.000008618 23 1 -0.000002251 0.000000623 0.000001955 24 1 0.000000483 0.000003053 -0.000000941 25 1 -0.000002726 0.000003295 -0.000001237 26 1 0.000000171 0.000001612 -0.000000191 27 1 0.000008460 0.000001631 0.000002726 28 7 -0.000003327 0.000018370 0.000018485 29 6 0.000000518 -0.000002078 -0.000008486 30 6 -0.000002225 -0.000003700 -0.000004421 31 6 -0.000003908 -0.000006011 0.000003399 32 6 -0.000003930 -0.000000841 -0.000004968 33 6 0.000005404 0.000000251 0.000001664 34 6 0.000001051 0.000002749 0.000004131 35 6 0.000002656 -0.000001908 -0.000005079 36 1 0.000000416 0.000000901 -0.000001356 37 1 0.000001353 -0.000001321 0.000000200 38 1 -0.000000382 -0.000002925 0.000001741 39 1 0.000000130 -0.000001416 0.000001210 40 1 0.000000906 -0.000000861 -0.000001300 41 1 -0.000000652 -0.000001003 -0.000000910 42 1 -0.000001774 -0.000005378 -0.000001360 43 6 0.000015395 -0.000027040 -0.000003619 44 6 0.000022372 -0.000007381 -0.000015953 45 6 -0.000019840 -0.000012593 0.000006619 46 6 -0.000000577 0.000022379 0.000002015 47 6 0.000015264 -0.000009842 -0.000007926 48 6 -0.000015769 -0.000010336 0.000002393 49 6 0.000001102 0.000022375 0.000008301 50 1 -0.000002746 -0.000001821 -0.000002385 51 1 0.000002623 0.000000423 -0.000001832 52 1 -0.000000040 -0.000000910 -0.000000599 53 1 -0.000000667 -0.000002436 -0.000001537 54 1 0.000001924 0.000001587 -0.000001808 55 8 -0.000010092 0.000015958 -0.000006377 56 1 0.000000166 0.000005201 0.000000264 57 8 -0.000012680 -0.000007381 -0.000001814 58 1 0.000001259 -0.000004076 0.000006449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027040 RMS 0.000006633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021856 RMS 0.000004101 Search for a local minimum. Step number 20 out of a maximum of 319 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 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -3.06D-06 DEPred=-3.42D-07 R= 8.95D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 8.4090D-02 6.5679D-02 Trust test= 8.95D+00 RLast= 2.19D-02 DXMaxT set to 6.57D-02 ITU= 1 -1 -1 1 1 1 -1 0 1 1 -1 1 0 0 1 -1 1 1 0 0 Eigenvalues --- 0.00071 0.00310 0.00347 0.00375 0.00406 Eigenvalues --- 0.00695 0.00791 0.00846 0.00974 0.01423 Eigenvalues --- 0.01524 0.01663 0.01796 0.01836 0.02017 Eigenvalues --- 0.02164 0.02235 0.02255 0.02265 0.02268 Eigenvalues --- 0.02276 0.02285 0.02286 0.02287 0.02291 Eigenvalues --- 0.02294 0.02298 0.02298 0.02300 0.02302 Eigenvalues --- 0.02303 0.02306 0.02307 0.02308 0.02309 Eigenvalues --- 0.02311 0.02314 0.02347 0.02389 0.03125 Eigenvalues --- 0.03904 0.04508 0.04738 0.05116 0.05212 Eigenvalues --- 0.05298 0.05526 0.05533 0.05564 0.05660 Eigenvalues --- 0.05686 0.05693 0.05731 0.06119 0.06600 Eigenvalues --- 0.07332 0.07825 0.10275 0.13567 0.15017 Eigenvalues --- 0.15192 0.15433 0.15919 0.15957 0.15978 Eigenvalues --- 0.15992 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16003 0.16004 0.16006 Eigenvalues --- 0.16013 0.16028 0.16045 0.16076 0.16134 Eigenvalues --- 0.16172 0.18544 0.21603 0.21984 0.21994 Eigenvalues --- 0.21997 0.22004 0.22012 0.22062 0.22171 Eigenvalues --- 0.23041 0.23459 0.23475 0.24050 0.24841 Eigenvalues --- 0.24998 0.25170 0.25243 0.25449 0.27715 Eigenvalues --- 0.28952 0.29161 0.29440 0.29691 0.30139 Eigenvalues --- 0.31724 0.33186 0.33351 0.33943 0.34323 Eigenvalues --- 0.34527 0.35020 0.35058 0.35082 0.35172 Eigenvalues --- 0.35174 0.35189 0.35202 0.35269 0.35311 Eigenvalues --- 0.35827 0.35866 0.35911 0.35937 0.35959 Eigenvalues --- 0.35965 0.35980 0.35988 0.35996 0.36003 Eigenvalues --- 0.36011 0.36013 0.36018 0.36078 0.36350 Eigenvalues --- 0.36596 0.36926 0.39100 0.42610 0.43237 Eigenvalues --- 0.43491 0.43596 0.43653 0.44006 0.44474 Eigenvalues --- 0.45411 0.47206 0.47759 0.47822 0.47908 Eigenvalues --- 0.48034 0.48091 0.48277 0.48418 0.48458 Eigenvalues --- 0.48533 0.48611 0.50586 0.56442 0.56741 Eigenvalues --- 0.58870 0.89869 0.95304 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-6.46506790D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T RFO-DIIS coefs: 1.35552 -0.14598 -0.43947 0.30502 -0.10609 RFO-DIIS coefs: 0.07636 -0.04537 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00091930 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90176 0.00000 -0.00001 0.00001 0.00000 2.90177 R2 2.89894 -0.00000 0.00000 -0.00000 -0.00000 2.89894 R3 2.90483 0.00000 -0.00001 0.00001 0.00000 2.90483 R4 2.80587 -0.00000 -0.00001 0.00000 -0.00001 2.80587 R5 2.05775 0.00000 -0.00000 0.00002 0.00001 2.05776 R6 2.06401 -0.00000 -0.00001 0.00001 -0.00000 2.06401 R7 2.06326 0.00000 -0.00001 0.00001 0.00001 2.06326 R8 2.06460 0.00000 -0.00000 0.00001 0.00000 2.06461 R9 2.06142 0.00000 -0.00000 0.00000 0.00000 2.06142 R10 2.06529 0.00000 -0.00000 0.00000 0.00000 2.06529 R11 2.06434 -0.00000 -0.00001 0.00000 -0.00000 2.06434 R12 2.06417 0.00000 0.00000 0.00000 0.00000 2.06418 R13 2.05869 0.00000 -0.00000 0.00000 0.00000 2.05870 R14 2.53383 0.00001 -0.00000 -0.00000 -0.00000 2.53383 R15 1.92369 -0.00000 0.00000 -0.00000 0.00000 1.92370 R16 2.93559 0.00001 0.00005 -0.00001 0.00004 2.93562 R17 2.32861 -0.00001 0.00001 -0.00001 -0.00001 2.32860 R18 2.89297 -0.00000 -0.00002 0.00002 0.00000 2.89297 R19 2.80750 0.00000 -0.00002 -0.00002 -0.00004 2.80746 R20 2.05898 -0.00000 0.00001 -0.00001 -0.00000 2.05898 R21 2.64194 0.00000 0.00000 -0.00001 -0.00001 2.64193 R22 2.63353 -0.00000 0.00001 0.00001 0.00001 2.63355 R23 2.62621 0.00001 0.00001 0.00001 0.00002 2.62623 R24 2.04773 0.00000 0.00001 0.00000 0.00001 2.04774 R25 2.63204 0.00000 -0.00001 0.00001 -0.00000 2.63204 R26 2.04766 0.00000 -0.00000 0.00000 -0.00000 2.04766 R27 2.62667 0.00000 -0.00000 0.00001 0.00001 2.62668 R28 2.04728 0.00000 -0.00000 0.00000 0.00000 2.04728 R29 2.63299 0.00000 -0.00001 0.00000 -0.00001 2.63298 R30 2.04762 0.00000 -0.00000 0.00000 0.00000 2.04762 R31 2.04470 0.00000 -0.00001 0.00000 -0.00000 2.04469 R32 2.79130 -0.00001 0.00001 0.00001 0.00002 2.79132 R33 2.56971 0.00000 0.00001 -0.00002 -0.00001 2.56969 R34 2.86521 -0.00000 -0.00001 0.00000 -0.00001 2.86520 R35 2.05203 0.00000 -0.00001 0.00001 -0.00001 2.05202 R36 2.06394 0.00000 0.00001 -0.00001 0.00000 2.06394 R37 2.64060 0.00000 -0.00001 0.00002 0.00000 2.64060 R38 2.63525 0.00000 -0.00000 0.00001 0.00000 2.63526 R39 2.62615 0.00000 -0.00001 0.00001 -0.00000 2.62615 R40 2.04873 -0.00000 -0.00001 0.00001 0.00000 2.04874 R41 2.63383 0.00001 -0.00001 0.00002 0.00001 2.63384 R42 2.04755 0.00000 -0.00000 0.00000 0.00000 2.04755 R43 2.62757 0.00000 -0.00000 -0.00000 -0.00000 2.62757 R44 2.04742 0.00000 -0.00000 0.00000 0.00000 2.04742 R45 2.63270 0.00001 -0.00001 0.00002 0.00001 2.63271 R46 2.04751 0.00000 -0.00000 0.00001 0.00000 2.04751 R47 2.04951 0.00000 -0.00000 0.00000 0.00000 2.04951 R48 2.83967 -0.00000 0.00000 -0.00000 -0.00000 2.83966 R49 2.33937 0.00002 0.00000 0.00003 0.00003 2.33940 R50 2.63901 0.00002 -0.00000 0.00004 0.00003 2.63904 R51 2.63910 -0.00001 -0.00000 -0.00003 -0.00003 2.63906 R52 2.62664 -0.00001 -0.00001 -0.00002 -0.00003 2.62660 R53 2.04659 0.00000 -0.00000 0.00000 0.00000 2.04659 R54 2.63180 0.00001 -0.00000 0.00003 0.00003 2.63182 R55 2.04702 0.00000 -0.00000 0.00000 0.00000 2.04702 R56 2.63027 -0.00001 -0.00001 -0.00001 -0.00002 2.63024 R57 2.04714 0.00000 -0.00000 0.00000 0.00000 2.04714 R58 2.62875 0.00001 0.00000 0.00003 0.00003 2.62878 R59 2.04693 0.00000 -0.00000 0.00000 0.00000 2.04693 R60 2.04697 -0.00000 -0.00001 0.00000 -0.00001 2.04696 A1 1.91334 0.00000 -0.00001 0.00002 0.00001 1.91335 A2 1.93149 -0.00000 -0.00001 -0.00002 -0.00003 1.93146 A3 1.92575 -0.00000 0.00001 -0.00007 -0.00006 1.92568 A4 1.91421 -0.00000 0.00001 0.00002 0.00003 1.91424 A5 1.85131 0.00000 -0.00002 0.00003 0.00001 1.85132 A6 1.92611 0.00000 0.00002 0.00002 0.00004 1.92615 A7 1.93905 0.00000 0.00001 0.00001 0.00002 1.93906 A8 1.91309 -0.00000 -0.00001 0.00001 0.00000 1.91309 A9 1.93007 0.00000 -0.00001 0.00001 0.00001 1.93008 A10 1.89547 -0.00000 -0.00001 -0.00001 -0.00002 1.89545 A11 1.89527 -0.00000 0.00002 -0.00002 0.00000 1.89527 A12 1.88985 -0.00000 -0.00001 -0.00000 -0.00001 1.88984 A13 1.93792 0.00000 0.00001 -0.00001 0.00000 1.93793 A14 1.91796 -0.00000 0.00000 0.00000 0.00000 1.91796 A15 1.93924 0.00000 0.00000 0.00000 0.00001 1.93924 A16 1.88792 -0.00000 -0.00000 0.00000 -0.00000 1.88792 A17 1.89370 -0.00000 -0.00001 -0.00000 -0.00001 1.89369 A18 1.88554 -0.00000 -0.00000 0.00000 0.00000 1.88554 A19 1.93114 0.00000 -0.00000 0.00002 0.00001 1.93115 A20 1.91683 -0.00000 -0.00000 -0.00002 -0.00002 1.91681 A21 1.93769 -0.00000 -0.00002 -0.00002 -0.00004 1.93765 A22 1.88623 -0.00000 0.00001 -0.00001 0.00000 1.88623 A23 1.89771 0.00000 0.00002 0.00002 0.00003 1.89775 A24 1.89305 0.00000 0.00000 0.00001 0.00001 1.89306 A25 2.21145 -0.00000 0.00001 -0.00005 -0.00004 2.21142 A26 2.05667 0.00001 0.00001 0.00005 0.00006 2.05673 A27 2.00795 -0.00000 -0.00001 0.00002 0.00001 2.00796 A28 2.04043 0.00000 0.00001 0.00002 0.00003 2.04046 A29 2.18369 -0.00001 -0.00001 -0.00001 -0.00002 2.18367 A30 2.05885 0.00000 -0.00001 -0.00000 -0.00001 2.05884 A31 1.98004 0.00000 -0.00003 0.00009 0.00005 1.98009 A32 2.03535 -0.00001 0.00001 -0.00008 -0.00008 2.03527 A33 1.77953 -0.00000 -0.00002 -0.00005 -0.00006 1.77946 A34 1.96837 0.00001 0.00003 0.00001 0.00004 1.96841 A35 1.85315 -0.00000 -0.00000 0.00002 0.00002 1.85317 A36 1.81790 0.00000 0.00001 0.00001 0.00002 1.81792 A37 2.07117 0.00002 0.00010 -0.00000 0.00010 2.07127 A38 2.14181 -0.00002 -0.00010 -0.00000 -0.00010 2.14170 A39 2.06843 0.00000 -0.00000 0.00001 0.00001 2.06844 A40 2.11015 -0.00000 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D103 3.13592 0.00000 -0.00002 0.00003 0.00001 3.13592 D104 -0.00234 -0.00000 0.00001 -0.00002 -0.00001 -0.00235 D105 -3.14017 -0.00000 0.00001 -0.00001 0.00000 -3.14017 D106 3.13785 0.00000 -0.00001 0.00003 0.00002 3.13787 D107 0.00003 0.00000 -0.00000 0.00003 0.00003 0.00006 D108 0.00009 0.00000 -0.00003 0.00003 -0.00001 0.00008 D109 -3.14121 0.00000 -0.00000 0.00003 0.00002 -3.14119 D110 3.13790 0.00000 -0.00004 0.00002 -0.00001 3.13789 D111 -0.00340 0.00000 -0.00001 0.00002 0.00002 -0.00338 D112 0.00151 -0.00000 0.00004 -0.00003 0.00001 0.00152 D113 3.14091 -0.00000 0.00001 0.00000 0.00001 3.14093 D114 -3.14038 -0.00000 0.00001 -0.00003 -0.00002 -3.14040 D115 -0.00097 -0.00000 -0.00002 0.00000 -0.00002 -0.00099 D116 -0.00087 0.00000 -0.00002 0.00001 -0.00000 -0.00087 D117 -3.13813 -0.00000 -0.00001 -0.00001 -0.00002 -3.13815 D118 -3.14029 0.00000 0.00001 -0.00002 -0.00000 -3.14029 D119 0.00564 -0.00000 0.00002 -0.00004 -0.00002 0.00562 D120 2.22216 -0.00001 -0.00021 0.00001 -0.00020 2.22196 D121 -1.02225 -0.00000 -0.00017 0.00023 0.00006 -1.02219 D122 -0.93876 0.00001 -0.00004 0.00004 -0.00001 -0.93877 D123 2.10002 0.00001 -0.00000 0.00025 0.00025 2.10027 D124 3.06529 0.00001 0.00007 0.00017 0.00024 3.06553 D125 -0.07898 0.00000 0.00005 0.00018 0.00023 -0.07875 D126 0.02416 -0.00000 0.00003 -0.00005 -0.00002 0.02413 D127 -3.12011 -0.00000 0.00000 -0.00004 -0.00003 -3.12015 D128 -3.04134 -0.00000 -0.00007 -0.00014 -0.00021 -3.04155 D129 0.08588 -0.00000 -0.00007 -0.00021 -0.00028 0.08560 D130 -0.00352 0.00000 -0.00003 0.00007 0.00004 -0.00348 D131 3.12370 0.00000 -0.00003 0.00000 -0.00003 3.12367 D132 -0.02550 0.00000 -0.00000 0.00001 0.00000 -0.02549 D133 3.12394 -0.00000 -0.00002 0.00003 0.00001 3.12395 D134 3.11879 0.00000 0.00002 -0.00001 0.00001 3.11881 D135 -0.01496 0.00000 0.00001 0.00001 0.00002 -0.01494 D136 0.00606 -0.00000 -0.00002 0.00002 -0.00000 0.00606 D137 -3.13125 -0.00000 -0.00000 -0.00002 -0.00002 -3.13128 D138 3.13979 0.00000 -0.00000 -0.00000 -0.00001 3.13978 D139 0.00247 -0.00000 0.00001 -0.00004 -0.00003 0.00244 D140 0.01456 0.00000 0.00002 0.00000 0.00002 0.01459 D141 -3.12810 -0.00000 0.00001 -0.00003 -0.00002 -3.12812 D142 -3.13130 0.00000 0.00000 0.00004 0.00004 -3.13126 D143 0.00922 -0.00000 -0.00000 0.00000 -0.00000 0.00922 D144 -0.01580 -0.00000 0.00001 -0.00005 -0.00004 -0.01585 D145 3.14010 -0.00000 0.00001 0.00002 0.00003 3.14012 D146 3.12685 0.00000 0.00001 -0.00001 0.00000 3.12685 D147 -0.00043 0.00000 0.00001 0.00006 0.00007 -0.00036 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.003765 0.001800 NO RMS Displacement 0.000919 0.001200 YES Predicted change in Energy=-2.172788D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 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 2.933538 -0.003998 2.059457 2 6 0 3.513686 -1.391966 1.751426 3 1 0 3.926893 -1.429512 0.744649 4 1 0 4.309130 -1.623066 2.463342 5 1 0 2.741648 -2.158955 1.839656 6 6 0 2.340537 0.004217 3.474238 7 1 0 1.559591 -0.752957 3.576520 8 1 0 3.121139 -0.211334 4.205107 9 1 0 1.911297 0.979920 3.715470 10 6 0 4.021926 1.075775 1.948134 11 1 0 3.615450 2.059280 2.194772 12 1 0 4.832057 0.858715 2.647936 13 1 0 4.436004 1.110842 0.941091 14 7 0 1.807966 0.300357 1.140167 15 6 0 1.862186 0.369301 -0.197805 16 6 0 0.549284 0.749582 -0.935997 17 6 0 0.326388 2.260349 -1.043385 18 6 0 -0.742875 2.727642 -1.813351 19 6 0 -0.956063 4.089982 -1.986424 20 6 0 -0.093521 5.013026 -1.399953 21 6 0 0.980676 4.557972 -0.644266 22 6 0 1.188718 3.191622 -0.467819 23 1 0 2.028765 2.862370 0.129382 24 1 0 1.660781 5.265036 -0.184260 25 1 0 -0.256826 6.075526 -1.534571 26 1 0 -1.792647 4.430320 -2.585113 27 1 0 -1.417255 2.022982 -2.285469 28 7 0 -0.677341 0.014271 -0.533687 29 6 0 -1.085112 -1.083307 -1.434176 30 6 0 -0.085530 -2.220113 -1.520045 31 6 0 0.217482 -2.992856 -0.395934 32 6 0 1.096831 -4.064758 -0.491011 33 6 0 1.684867 -4.381874 -1.714222 34 6 0 1.387515 -3.620480 -2.839041 35 6 0 0.507014 -2.545402 -2.739783 36 1 0 0.276591 -1.957283 -3.621419 37 1 0 1.840470 -3.859373 -3.793885 38 1 0 2.370046 -5.217937 -1.787649 39 1 0 1.321899 -4.656416 0.388360 40 1 0 -0.237013 -2.757029 0.559675 41 1 0 -2.034826 -1.469734 -1.076597 42 1 0 -1.256100 -0.673354 -2.431962 43 6 0 -1.359104 0.354024 0.592762 44 6 0 -2.745343 -0.179404 0.820486 45 6 0 -3.021569 -0.824719 2.027771 46 6 0 -4.313095 -1.251472 2.313732 47 6 0 -5.344526 -1.010022 1.409594 48 6 0 -5.078437 -0.346707 0.215232 49 6 0 -3.782104 0.059523 -0.084137 50 1 0 -3.583010 0.573995 -1.016348 51 1 0 -5.879359 -0.145399 -0.485693 52 1 0 -6.352830 -1.334268 1.637028 53 1 0 -4.515893 -1.765860 3.245226 54 1 0 -2.222216 -0.992781 2.738897 55 8 0 -0.873912 1.116424 1.438853 56 1 0 0.749924 0.399602 -1.948127 57 8 0 2.872316 0.177832 -0.877067 58 1 0 0.924479 0.594615 1.551432 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1558473 0.1450813 0.1099234 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2946.8488426880 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 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= 58. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.31D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.99D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269281/Gau-39966.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000064 0.000046 0.000610 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= 47640675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 734. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3233 1356. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 769. Iteration 1 A^-1*A deviation from orthogonality is 4.40D-13 for 3341 3309. Error on total polarization charges = 0.02371 SCF Done: E(RB3LYP) = -1267.99975717 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000316 -0.000002803 -0.000001353 2 6 -0.000002842 0.000000331 0.000002378 3 1 0.000001173 -0.000002314 0.000000491 4 1 -0.000000016 -0.000000035 0.000003426 5 1 -0.000001013 -0.000001542 0.000002117 6 6 0.000004838 0.000000211 -0.000000560 7 1 -0.000000821 -0.000000796 0.000001363 8 1 -0.000000872 -0.000000295 0.000002273 9 1 -0.000000602 0.000000725 0.000000765 10 6 0.000001752 0.000003168 0.000001338 11 1 -0.000001625 0.000000709 0.000001500 12 1 -0.000001206 -0.000000538 0.000002017 13 1 -0.000004111 0.000000169 -0.000000200 14 7 -0.000009691 -0.000000027 -0.000006199 15 6 0.000016525 0.000003344 0.000005221 16 6 0.000000948 0.000001688 -0.000012833 17 6 -0.000001139 0.000001189 -0.000002182 18 6 0.000001631 0.000000366 0.000004394 19 6 -0.000002061 0.000001167 -0.000001293 20 6 0.000003424 0.000002179 0.000000092 21 6 -0.000003950 0.000001614 -0.000000764 22 6 0.000004581 0.000002513 0.000003015 23 1 -0.000001043 0.000002047 0.000002144 24 1 0.000000008 0.000002075 0.000000496 25 1 -0.000000806 0.000002169 -0.000000345 26 1 0.000000115 0.000001386 -0.000000683 27 1 0.000002557 0.000004583 -0.000001479 28 7 -0.000001441 0.000004080 0.000015883 29 6 -0.000001942 -0.000000856 -0.000010236 30 6 0.000000859 -0.000001822 -0.000001557 31 6 -0.000002427 -0.000002669 0.000004552 32 6 -0.000000859 -0.000000690 -0.000002082 33 6 0.000002031 -0.000002877 0.000001047 34 6 0.000000586 0.000002070 0.000000579 35 6 0.000000013 -0.000002302 -0.000003003 36 1 0.000000320 0.000000013 -0.000000590 37 1 0.000000358 -0.000001285 0.000000005 38 1 -0.000000043 -0.000002556 0.000000775 39 1 0.000000312 -0.000001375 0.000000412 40 1 0.000000366 -0.000001305 -0.000000526 41 1 -0.000001123 -0.000000346 0.000000679 42 1 -0.000001172 -0.000003099 0.000000191 43 6 0.000005553 -0.000010784 -0.000013049 44 6 0.000014167 -0.000003029 0.000002689 45 6 -0.000011193 -0.000002558 0.000002640 46 6 -0.000000489 0.000007577 -0.000001828 47 6 0.000007235 -0.000004965 -0.000003445 48 6 -0.000006084 -0.000004264 0.000001310 49 6 -0.000001207 0.000010738 -0.000003571 50 1 0.000000264 -0.000000993 -0.000000468 51 1 0.000001189 0.000000538 -0.000002356 52 1 0.000000505 -0.000000231 -0.000001634 53 1 0.000000383 -0.000001569 -0.000001399 54 1 0.000000567 0.000000329 -0.000000901 55 8 -0.000006851 0.000004057 0.000002688 56 1 0.000000872 0.000002202 -0.000001595 57 8 -0.000007613 -0.000003648 0.000002126 58 1 0.000001425 -0.000001665 0.000007525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016525 RMS 0.000003887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012699 RMS 0.000002597 Search for a local minimum. Step number 21 out of a maximum of 319 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 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -7.53D-07 DEPred=-2.17D-08 R= 3.47D+01 Trust test= 3.47D+01 RLast= 2.67D-03 DXMaxT set to 6.57D-02 ITU= 0 1 -1 -1 1 1 1 -1 0 1 1 -1 1 0 0 1 -1 1 1 0 ITU= 0 Eigenvalues --- 0.00058 0.00317 0.00349 0.00364 0.00408 Eigenvalues --- 0.00578 0.00692 0.00846 0.01000 0.01401 Eigenvalues --- 0.01518 0.01683 0.01795 0.01886 0.02022 Eigenvalues --- 0.02135 0.02233 0.02255 0.02264 0.02269 Eigenvalues --- 0.02275 0.02284 0.02286 0.02288 0.02291 Eigenvalues --- 0.02294 0.02297 0.02298 0.02300 0.02301 Eigenvalues --- 0.02304 0.02305 0.02307 0.02309 0.02310 Eigenvalues --- 0.02314 0.02320 0.02355 0.02386 0.03151 Eigenvalues --- 0.03763 0.04420 0.04700 0.05143 0.05244 Eigenvalues --- 0.05334 0.05527 0.05530 0.05563 0.05655 Eigenvalues --- 0.05686 0.05709 0.05724 0.06122 0.06616 Eigenvalues --- 0.07353 0.07737 0.10316 0.13568 0.14983 Eigenvalues --- 0.15206 0.15428 0.15905 0.15941 0.15973 Eigenvalues --- 0.15989 0.15995 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16004 0.16009 Eigenvalues --- 0.16015 0.16030 0.16047 0.16061 0.16148 Eigenvalues --- 0.16189 0.18662 0.21409 0.21906 0.21993 Eigenvalues --- 0.21996 0.22000 0.22026 0.22059 0.22080 Eigenvalues --- 0.23068 0.23452 0.23473 0.24054 0.24724 Eigenvalues --- 0.24935 0.25190 0.25376 0.25757 0.27481 Eigenvalues --- 0.29016 0.29315 0.29651 0.29753 0.30344 Eigenvalues --- 0.31962 0.33229 0.33353 0.33961 0.34310 Eigenvalues --- 0.34485 0.35014 0.35063 0.35082 0.35159 Eigenvalues --- 0.35176 0.35193 0.35205 0.35288 0.35410 Eigenvalues --- 0.35826 0.35832 0.35916 0.35936 0.35961 Eigenvalues --- 0.35963 0.35979 0.35996 0.36002 0.36010 Eigenvalues --- 0.36011 0.36016 0.36031 0.36078 0.36526 Eigenvalues --- 0.36579 0.36933 0.38760 0.42701 0.43261 Eigenvalues --- 0.43489 0.43611 0.43730 0.43941 0.44472 Eigenvalues --- 0.45329 0.47041 0.47749 0.47823 0.47902 Eigenvalues --- 0.48030 0.48085 0.48224 0.48356 0.48428 Eigenvalues --- 0.48493 0.48569 0.49035 0.56431 0.56822 Eigenvalues --- 0.58954 0.89747 0.94708 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.45870789D-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 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T RFO-DIIS coefs: 1.76740 -0.92471 0.11183 0.09811 -0.05263 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00062465 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90177 0.00000 0.00000 0.00001 0.00001 2.90178 R2 2.89894 -0.00000 -0.00000 -0.00002 -0.00002 2.89892 R3 2.90483 0.00000 0.00001 -0.00000 0.00001 2.90484 R4 2.80587 0.00000 -0.00000 -0.00000 -0.00000 2.80587 R5 2.05776 0.00000 0.00001 -0.00001 0.00000 2.05776 R6 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R7 2.06326 0.00000 0.00001 -0.00000 0.00000 2.06327 R8 2.06461 0.00000 0.00000 -0.00000 0.00000 2.06461 R9 2.06142 0.00000 0.00000 -0.00000 0.00000 2.06142 R10 2.06529 0.00000 0.00000 -0.00000 -0.00000 2.06529 R11 2.06434 0.00000 0.00000 -0.00000 -0.00000 2.06433 R12 2.06418 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R13 2.05870 -0.00000 0.00000 -0.00001 -0.00001 2.05868 R14 2.53383 0.00001 0.00000 0.00002 0.00002 2.53385 R15 1.92370 -0.00000 -0.00000 -0.00000 -0.00001 1.92369 R16 2.93562 -0.00000 0.00001 -0.00000 0.00000 2.93563 R17 2.32860 -0.00001 -0.00001 -0.00001 -0.00002 2.32858 R18 2.89297 -0.00000 0.00000 -0.00003 -0.00003 2.89294 R19 2.80746 0.00001 -0.00001 0.00004 0.00004 2.80750 R20 2.05898 -0.00000 -0.00001 0.00000 -0.00000 2.05897 R21 2.64193 -0.00000 -0.00000 -0.00000 -0.00001 2.64192 R22 2.63355 -0.00000 0.00000 -0.00001 -0.00001 2.63354 R23 2.62623 0.00000 0.00001 -0.00001 0.00000 2.62623 R24 2.04774 -0.00000 0.00001 -0.00001 -0.00000 2.04774 R25 2.63204 0.00000 0.00000 -0.00001 -0.00000 2.63204 R26 2.04766 0.00000 0.00000 -0.00000 -0.00000 2.04766 R27 2.62668 0.00000 0.00001 -0.00000 0.00001 2.62668 R28 2.04728 0.00000 0.00000 -0.00000 -0.00000 2.04728 R29 2.63298 0.00000 0.00000 -0.00000 -0.00000 2.63298 R30 2.04762 0.00000 0.00000 -0.00000 -0.00000 2.04762 R31 2.04469 0.00000 -0.00000 0.00000 0.00000 2.04469 R32 2.79132 -0.00000 0.00001 -0.00002 -0.00001 2.79131 R33 2.56969 0.00000 -0.00001 0.00002 0.00001 2.56970 R34 2.86520 0.00000 0.00000 -0.00000 0.00000 2.86520 R35 2.05202 0.00000 -0.00000 -0.00000 -0.00000 2.05202 R36 2.06394 -0.00000 -0.00000 0.00001 0.00000 2.06394 R37 2.64060 0.00000 0.00001 -0.00000 0.00001 2.64061 R38 2.63526 -0.00000 0.00001 -0.00001 -0.00000 2.63526 R39 2.62615 -0.00000 0.00000 -0.00001 -0.00001 2.62615 R40 2.04874 0.00000 0.00000 -0.00000 0.00000 2.04874 R41 2.63384 0.00000 0.00001 -0.00001 0.00000 2.63385 R42 2.04755 0.00000 0.00000 -0.00000 -0.00000 2.04755 R43 2.62757 -0.00000 -0.00000 -0.00000 -0.00001 2.62757 R44 2.04742 0.00000 0.00000 -0.00000 -0.00000 2.04742 R45 2.63271 0.00000 0.00001 -0.00001 0.00000 2.63272 R46 2.04751 0.00000 0.00000 -0.00000 -0.00000 2.04751 R47 2.04951 -0.00000 0.00000 -0.00000 -0.00000 2.04951 R48 2.83966 -0.00000 -0.00000 -0.00001 -0.00001 2.83965 R49 2.33940 0.00000 0.00002 -0.00001 0.00001 2.33941 R50 2.63904 0.00001 0.00003 0.00000 0.00003 2.63907 R51 2.63906 -0.00001 -0.00002 -0.00000 -0.00002 2.63904 R52 2.62660 -0.00000 -0.00002 0.00000 -0.00002 2.62658 R53 2.04659 0.00000 -0.00000 -0.00000 -0.00000 2.04659 R54 2.63182 0.00000 0.00002 -0.00000 0.00002 2.63184 R55 2.04702 0.00000 0.00000 -0.00000 -0.00000 2.04702 R56 2.63024 -0.00000 -0.00001 -0.00001 -0.00002 2.63022 R57 2.04714 0.00000 0.00000 -0.00000 -0.00000 2.04714 R58 2.62878 0.00001 0.00002 -0.00000 0.00002 2.62879 R59 2.04693 0.00000 0.00000 -0.00000 -0.00000 2.04693 R60 2.04696 -0.00000 -0.00001 -0.00000 -0.00001 2.04696 A1 1.91335 0.00000 0.00001 -0.00001 -0.00000 1.91334 A2 1.93146 0.00000 -0.00001 0.00002 0.00001 1.93147 A3 1.92568 -0.00000 -0.00004 0.00003 -0.00002 1.92567 A4 1.91424 -0.00000 0.00002 -0.00004 -0.00002 1.91422 A5 1.85132 0.00000 0.00001 -0.00002 -0.00001 1.85132 A6 1.92615 0.00000 0.00002 0.00001 0.00003 1.92618 A7 1.93906 -0.00000 0.00001 -0.00003 -0.00002 1.93905 A8 1.91309 0.00000 -0.00000 0.00003 0.00003 1.91312 A9 1.93008 0.00000 0.00001 -0.00001 -0.00000 1.93007 A10 1.89545 0.00000 -0.00000 0.00001 0.00000 1.89546 A11 1.89527 0.00000 -0.00001 -0.00000 -0.00001 1.89526 A12 1.88984 -0.00000 -0.00000 0.00000 -0.00000 1.88984 A13 1.93793 0.00000 -0.00000 0.00000 0.00000 1.93793 A14 1.91796 -0.00000 -0.00000 0.00000 -0.00000 1.91796 A15 1.93924 0.00000 0.00001 -0.00001 0.00000 1.93924 A16 1.88792 -0.00000 0.00000 -0.00000 -0.00000 1.88791 A17 1.89369 0.00000 -0.00000 0.00001 0.00000 1.89370 A18 1.88554 -0.00000 -0.00000 0.00000 -0.00000 1.88554 A19 1.93115 -0.00000 0.00001 -0.00001 -0.00000 1.93115 A20 1.91681 -0.00000 -0.00000 -0.00001 -0.00001 1.91680 A21 1.93765 0.00000 -0.00002 0.00002 -0.00000 1.93765 A22 1.88623 0.00000 -0.00001 -0.00000 -0.00001 1.88622 A23 1.89775 -0.00000 0.00002 -0.00001 0.00001 1.89776 A24 1.89306 -0.00000 0.00000 0.00001 0.00001 1.89307 A25 2.21142 0.00000 -0.00004 0.00003 -0.00000 2.21141 A26 2.05673 0.00000 0.00003 -0.00001 0.00002 2.05675 A27 2.00796 -0.00000 0.00000 -0.00001 -0.00001 2.00795 A28 2.04046 -0.00001 0.00004 -0.00005 -0.00001 2.04045 A29 2.18367 0.00000 -0.00002 0.00002 -0.00000 2.18367 A30 2.05884 0.00001 -0.00002 0.00003 0.00001 2.05885 A31 1.98009 0.00000 0.00004 -0.00001 0.00003 1.98013 A32 2.03527 -0.00001 -0.00002 -0.00000 -0.00002 2.03525 A33 1.77946 0.00000 -0.00004 0.00001 -0.00003 1.77943 A34 1.96841 0.00001 0.00000 0.00005 0.00005 1.96846 A35 1.85317 -0.00001 0.00000 -0.00005 -0.00005 1.85312 A36 1.81792 0.00000 -0.00000 -0.00000 -0.00000 1.81791 A37 2.07127 -0.00000 -0.00002 -0.00003 -0.00005 2.07122 A38 2.14170 0.00000 0.00001 0.00002 0.00003 2.14173 A39 2.06844 0.00000 0.00001 0.00001 0.00002 2.06846 A40 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D84 0.08777 -0.00000 -0.00003 -0.00015 -0.00018 0.08759 D85 2.11256 -0.00000 -0.00004 -0.00013 -0.00017 2.11239 D86 2.90076 0.00001 0.00021 -0.00000 0.00021 2.90097 D87 -0.22108 -0.00000 0.00004 -0.00008 -0.00004 -0.22112 D88 -0.23864 0.00001 0.00023 0.00005 0.00028 -0.23836 D89 2.92270 -0.00000 0.00007 -0.00003 0.00003 2.92273 D90 1.10901 0.00000 0.00044 0.00009 0.00053 1.10954 D91 -2.07798 0.00000 0.00043 0.00011 0.00054 -2.07744 D92 -0.99728 0.00000 0.00043 0.00009 0.00053 -0.99675 D93 2.09891 0.00000 0.00043 0.00011 0.00054 2.09946 D94 -3.04243 0.00000 0.00043 0.00012 0.00054 -3.04189 D95 0.05377 0.00000 0.00042 0.00013 0.00055 0.05432 D96 3.09981 -0.00000 0.00001 0.00002 0.00003 3.09984 D97 -0.04041 -0.00000 -0.00002 0.00003 0.00001 -0.04040 D98 0.00297 0.00000 0.00001 0.00001 0.00002 0.00298 D99 -3.13725 0.00000 -0.00002 0.00001 -0.00000 -3.13726 D100 -3.09843 0.00000 -0.00001 -0.00003 -0.00004 -3.09847 D101 0.03885 0.00000 0.00000 -0.00003 -0.00003 0.03882 D102 -0.00136 -0.00000 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-0.00000 0.00018 -0.00014 0.00004 2.22200 D121 -1.02219 -0.00000 0.00037 -0.00033 0.00004 -1.02215 D122 -0.93877 0.00001 0.00034 -0.00006 0.00028 -0.93849 D123 2.10027 0.00001 0.00053 -0.00026 0.00028 2.10054 D124 3.06553 0.00000 0.00017 -0.00012 0.00006 3.06559 D125 -0.07875 0.00000 0.00017 -0.00011 0.00006 -0.07869 D126 0.02413 0.00000 -0.00002 0.00008 0.00005 0.02419 D127 -3.12015 0.00000 -0.00003 0.00009 0.00006 -3.12009 D128 -3.04155 -0.00000 -0.00015 0.00009 -0.00007 -3.04162 D129 0.08560 0.00000 -0.00018 0.00014 -0.00004 0.08555 D130 -0.00348 -0.00000 0.00004 -0.00011 -0.00008 -0.00355 D131 3.12367 0.00000 0.00001 -0.00006 -0.00005 3.12362 D132 -0.02549 0.00000 0.00000 0.00000 0.00001 -0.02549 D133 3.12395 -0.00000 0.00001 -0.00001 -0.00001 3.12394 D134 3.11881 0.00000 0.00001 -0.00001 0.00000 3.11881 D135 -0.01494 -0.00000 0.00001 -0.00002 -0.00001 -0.01495 D136 0.00606 -0.00000 0.00000 -0.00005 -0.00005 0.00602 D137 -3.13128 -0.00000 -0.00002 -0.00000 -0.00002 -3.13130 D138 3.13978 -0.00000 0.00000 -0.00004 -0.00003 3.13975 D139 0.00244 -0.00000 -0.00002 0.00001 -0.00001 0.00243 D140 0.01459 0.00000 0.00001 0.00001 0.00003 0.01461 D141 -3.12812 0.00000 -0.00002 0.00005 0.00003 -3.12809 D142 -3.13126 -0.00000 0.00003 -0.00003 0.00000 -3.13126 D143 0.00922 0.00000 -0.00000 0.00001 0.00001 0.00923 D144 -0.01585 0.00000 -0.00003 0.00007 0.00004 -0.01581 D145 3.14012 -0.00000 -0.00000 0.00002 0.00001 3.14014 D146 3.12685 0.00000 0.00000 0.00003 0.00003 3.12689 D147 -0.00036 -0.00000 0.00003 -0.00002 0.00001 -0.00035 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.004026 0.001800 NO RMS Displacement 0.000625 0.001200 YES Predicted change in Energy=-1.155742D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 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 2.933124 -0.005676 2.059882 2 6 0 3.512635 -1.393877 1.751664 3 1 0 3.925869 -1.431445 0.744898 4 1 0 4.307932 -1.625496 2.463578 5 1 0 2.740221 -2.160511 1.839715 6 6 0 2.339900 0.002542 3.474556 7 1 0 1.558556 -0.754259 3.576555 8 1 0 3.120273 -0.213554 4.205509 9 1 0 1.911114 0.978412 3.715922 10 6 0 4.022067 1.073586 1.948990 11 1 0 3.616050 2.057224 2.195854 12 1 0 4.831993 0.855927 2.648843 13 1 0 4.436288 1.108717 0.942015 14 7 0 1.807845 0.299392 1.140474 15 6 0 1.862327 0.368617 -0.197483 16 6 0 0.549692 0.749569 -0.935809 17 6 0 0.327522 2.260426 -1.043219 18 6 0 -0.740871 2.728186 -1.814103 19 6 0 -0.953442 4.090625 -1.987155 20 6 0 -0.091100 5.013280 -1.399781 21 6 0 0.982265 4.557749 -0.643194 22 6 0 1.189677 3.191302 -0.466762 23 1 0 2.029050 2.861650 0.131167 24 1 0 1.662209 5.264519 -0.182498 25 1 0 -0.253920 6.075855 -1.534383 26 1 0 -1.789359 4.431339 -2.586560 27 1 0 -1.415012 2.023816 -2.286994 28 7 0 -0.677320 0.014753 -0.533709 29 6 0 -1.085513 -1.082491 -1.434409 30 6 0 -0.086383 -2.219679 -1.520472 31 6 0 0.215821 -2.993153 -0.396640 32 6 0 1.094773 -4.065360 -0.491905 33 6 0 1.683203 -4.382072 -1.715033 34 6 0 1.386666 -3.619949 -2.839569 35 6 0 0.506551 -2.544571 -2.740124 36 1 0 0.276748 -1.955902 -3.621553 37 1 0 1.839929 -3.858526 -3.794346 38 1 0 2.368048 -5.218395 -1.788609 39 1 0 1.319215 -4.657584 0.387245 40 1 0 -0.238985 -2.757640 0.558899 41 1 0 -2.035378 -1.468624 -1.076923 42 1 0 -1.256327 -0.672289 -2.432124 43 6 0 -1.359080 0.354675 0.592696 44 6 0 -2.745472 -0.178367 0.820349 45 6 0 -3.021840 -0.823546 2.027694 46 6 0 -4.313435 -1.250038 2.313676 47 6 0 -5.344818 -1.008474 1.409499 48 6 0 -5.078602 -0.345264 0.215121 49 6 0 -3.782188 0.060733 -0.084261 50 1 0 -3.583023 0.575137 -1.016490 51 1 0 -5.879477 -0.143840 -0.485824 52 1 0 -6.353178 -1.332538 1.636942 53 1 0 -4.516346 -1.764321 3.245202 54 1 0 -2.222514 -0.991686 2.738831 55 8 0 -0.873644 1.116741 1.438957 56 1 0 0.750323 0.399557 -1.947928 57 8 0 2.872488 0.176873 -0.876606 58 1 0 0.924394 0.593885 1.551642 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1558372 0.1450788 0.1099305 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2946.8374490241 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 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= 58. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.31D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.99D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269281/Gau-39966.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000078 0.000052 0.000205 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= 47712432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3248 1724. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-13 for 3344 3312. Error on total polarization charges = 0.02370 SCF Done: E(RB3LYP) = -1267.99975744 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0043 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002406 -0.000001524 0.000002702 2 6 -0.000000336 -0.000001362 0.000001196 3 1 0.000000923 -0.000001101 0.000001450 4 1 0.000000014 -0.000000606 0.000001661 5 1 -0.000000357 -0.000001403 0.000001156 6 6 -0.000001286 0.000000021 -0.000000503 7 1 -0.000001159 -0.000000898 0.000001274 8 1 -0.000001134 -0.000000672 0.000002278 9 1 -0.000000799 0.000000428 0.000000840 10 6 0.000000671 -0.000000929 0.000002909 11 1 -0.000000109 0.000000064 0.000001099 12 1 -0.000000860 -0.000000577 0.000002139 13 1 -0.000000472 0.000001488 -0.000000401 14 7 0.000001303 0.000002682 -0.000004536 15 6 -0.000000384 -0.000002513 0.000000216 16 6 0.000005300 0.000003267 -0.000000131 17 6 -0.000003821 0.000002760 0.000001098 18 6 0.000001190 -0.000000500 0.000000154 19 6 0.000001260 0.000000260 -0.000000123 20 6 -0.000001024 0.000002979 -0.000000830 21 6 0.000000438 0.000001804 -0.000000748 22 6 -0.000000679 0.000001383 -0.000000946 23 1 -0.000000440 0.000001953 0.000001071 24 1 -0.000000726 0.000002115 0.000000599 25 1 -0.000000072 0.000002247 -0.000000487 26 1 0.000000220 0.000001663 -0.000001114 27 1 -0.000000480 0.000002435 -0.000002413 28 7 -0.000003196 0.000003488 0.000001586 29 6 0.000001853 -0.000003705 -0.000003426 30 6 0.000001249 -0.000001499 -0.000000750 31 6 -0.000001317 -0.000000642 0.000000680 32 6 -0.000000324 -0.000001320 0.000000627 33 6 0.000000388 -0.000001470 0.000000909 34 6 0.000001159 -0.000001211 0.000000741 35 6 -0.000000243 -0.000000138 -0.000002134 36 1 0.000000778 -0.000000948 -0.000000550 37 1 0.000000698 -0.000001091 0.000000025 38 1 0.000000394 -0.000001567 0.000000525 39 1 -0.000000160 -0.000001660 0.000000220 40 1 -0.000000272 -0.000001841 -0.000000475 41 1 -0.000001263 0.000000172 -0.000000934 42 1 -0.000000040 -0.000001293 0.000000234 43 6 0.000001713 0.000001207 -0.000001828 44 6 0.000000227 -0.000002572 0.000000215 45 6 -0.000001912 0.000001038 0.000001059 46 6 0.000000135 -0.000000582 -0.000000809 47 6 0.000000212 -0.000001438 -0.000002656 48 6 0.000000447 -0.000000542 -0.000001792 49 6 0.000001111 0.000002889 -0.000002223 50 1 0.000001566 -0.000000321 -0.000000267 51 1 0.000000961 0.000000113 -0.000002453 52 1 0.000000531 -0.000000574 -0.000001714 53 1 0.000000054 -0.000000727 -0.000001135 54 1 -0.000000012 -0.000000584 0.000000137 55 8 0.000002594 0.000000096 -0.000000310 56 1 -0.000000862 -0.000000041 0.000000179 57 8 0.000000169 0.000001621 0.000002744 58 1 -0.000001416 -0.000000322 0.000003965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005300 RMS 0.000001526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008472 RMS 0.000001172 Search for a local minimum. Step number 22 out of a maximum of 319 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 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -2.73D-07 DEPred=-1.16D-08 R= 2.36D+01 Trust test= 2.36D+01 RLast= 2.54D-03 DXMaxT set to 6.57D-02 ITU= 0 0 1 -1 -1 1 1 1 -1 0 1 1 -1 1 0 0 1 -1 1 1 ITU= 0 0 Eigenvalues --- 0.00064 0.00297 0.00325 0.00348 0.00404 Eigenvalues --- 0.00476 0.00681 0.00846 0.01007 0.01369 Eigenvalues --- 0.01512 0.01670 0.01788 0.01894 0.01999 Eigenvalues --- 0.02199 0.02236 0.02256 0.02267 0.02269 Eigenvalues --- 0.02272 0.02284 0.02287 0.02288 0.02293 Eigenvalues --- 0.02295 0.02296 0.02298 0.02300 0.02303 Eigenvalues --- 0.02304 0.02306 0.02308 0.02309 0.02313 Eigenvalues --- 0.02322 0.02345 0.02354 0.02380 0.03141 Eigenvalues --- 0.03680 0.04337 0.04730 0.05206 0.05276 Eigenvalues --- 0.05385 0.05524 0.05531 0.05575 0.05671 Eigenvalues --- 0.05689 0.05707 0.05760 0.06131 0.06627 Eigenvalues --- 0.07370 0.07736 0.10297 0.13589 0.15042 Eigenvalues --- 0.15175 0.15430 0.15909 0.15939 0.15969 Eigenvalues --- 0.15988 0.15995 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16003 0.16005 0.16007 0.16010 Eigenvalues --- 0.16023 0.16031 0.16050 0.16118 0.16152 Eigenvalues --- 0.16260 0.18515 0.21331 0.21847 0.21991 Eigenvalues --- 0.21995 0.21999 0.22026 0.22036 0.22084 Eigenvalues --- 0.22969 0.23424 0.23473 0.24070 0.24622 Eigenvalues --- 0.24879 0.25254 0.25325 0.25670 0.27439 Eigenvalues --- 0.29098 0.29311 0.29647 0.29802 0.30122 Eigenvalues --- 0.32070 0.33193 0.33327 0.33953 0.34321 Eigenvalues --- 0.34495 0.35011 0.35063 0.35082 0.35154 Eigenvalues --- 0.35175 0.35186 0.35206 0.35303 0.35384 Eigenvalues --- 0.35823 0.35827 0.35923 0.35936 0.35961 Eigenvalues --- 0.35965 0.35979 0.35996 0.36003 0.36010 Eigenvalues --- 0.36012 0.36017 0.36040 0.36079 0.36327 Eigenvalues --- 0.36580 0.37030 0.38669 0.42627 0.43253 Eigenvalues --- 0.43419 0.43590 0.43678 0.43970 0.44459 Eigenvalues --- 0.45253 0.46448 0.47633 0.47769 0.47891 Eigenvalues --- 0.48015 0.48078 0.48244 0.48316 0.48428 Eigenvalues --- 0.48467 0.48552 0.48790 0.56723 0.56906 Eigenvalues --- 0.59114 0.89426 0.94974 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.47805887D-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. RFO-DIIS uses 3 points instead of 10 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=F Rises=T RFO-DIIS coefs: 0.97368 0.27796 -0.25163 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019403 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90178 0.00000 0.00000 0.00000 0.00000 2.90178 R2 2.89892 0.00000 0.00000 0.00001 0.00001 2.89893 R3 2.90484 0.00000 0.00000 0.00000 0.00000 2.90484 R4 2.80587 -0.00000 -0.00000 -0.00001 -0.00001 2.80586 R5 2.05776 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.06401 0.00000 -0.00000 0.00000 -0.00000 2.06401 R7 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 R8 2.06461 0.00000 0.00000 0.00000 0.00000 2.06461 R9 2.06142 0.00000 0.00000 0.00000 0.00000 2.06143 R10 2.06529 0.00000 0.00000 0.00000 0.00000 2.06529 R11 2.06433 0.00000 -0.00000 0.00000 0.00000 2.06434 R12 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R13 2.05868 0.00000 0.00000 -0.00000 -0.00000 2.05868 R14 2.53385 0.00000 -0.00000 0.00001 0.00001 2.53386 R15 1.92369 -0.00000 0.00000 -0.00000 -0.00000 1.92369 R16 2.93563 -0.00000 0.00001 -0.00001 0.00000 2.93563 R17 2.32858 0.00000 -0.00000 -0.00000 -0.00000 2.32858 R18 2.89294 0.00000 0.00000 0.00000 0.00000 2.89294 R19 2.80750 0.00000 -0.00001 0.00002 0.00001 2.80751 R20 2.05897 -0.00000 -0.00000 -0.00000 -0.00000 2.05897 R21 2.64192 0.00000 -0.00000 0.00001 0.00000 2.64192 R22 2.63354 0.00000 0.00000 0.00000 0.00000 2.63354 R23 2.62623 0.00000 0.00000 -0.00000 0.00000 2.62623 R24 2.04774 -0.00000 0.00000 -0.00001 -0.00000 2.04774 R25 2.63204 0.00000 -0.00000 0.00000 0.00000 2.63204 R26 2.04766 0.00000 -0.00000 0.00000 0.00000 2.04766 R27 2.62668 0.00000 0.00000 -0.00000 0.00000 2.62668 R28 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R29 2.63298 0.00000 -0.00000 0.00000 0.00000 2.63299 R30 2.04762 0.00000 0.00000 -0.00000 0.00000 2.04762 R31 2.04469 0.00000 -0.00000 0.00000 0.00000 2.04470 R32 2.79131 0.00000 0.00001 -0.00001 -0.00000 2.79131 R33 2.56970 -0.00000 -0.00000 0.00000 0.00000 2.56970 R34 2.86520 0.00000 -0.00000 0.00000 0.00000 2.86521 R35 2.05202 0.00000 -0.00000 0.00000 0.00000 2.05202 R36 2.06394 -0.00000 0.00000 0.00000 0.00000 2.06394 R37 2.64061 0.00000 0.00000 0.00000 0.00000 2.64061 R38 2.63526 0.00000 0.00000 -0.00000 0.00000 2.63526 R39 2.62615 0.00000 -0.00000 0.00000 0.00000 2.62615 R40 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R41 2.63385 0.00000 0.00000 0.00000 0.00000 2.63385 R42 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R43 2.62757 0.00000 -0.00000 0.00000 0.00000 2.62757 R44 2.04742 0.00000 0.00000 0.00000 0.00000 2.04742 R45 2.63272 0.00000 0.00000 0.00000 0.00000 2.63272 R46 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R48 2.83965 0.00000 -0.00000 0.00001 0.00001 2.83966 R49 2.33941 -0.00000 0.00001 -0.00001 -0.00000 2.33941 R50 2.63907 0.00000 0.00001 -0.00000 0.00001 2.63908 R51 2.63904 -0.00000 -0.00001 0.00000 -0.00000 2.63903 R52 2.62658 0.00000 -0.00001 0.00001 -0.00000 2.62658 R53 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 R54 2.63184 0.00000 0.00001 -0.00000 0.00001 2.63185 R55 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R56 2.63022 0.00000 -0.00001 0.00000 -0.00000 2.63022 R57 2.04714 0.00000 0.00000 0.00000 0.00000 2.04714 R58 2.62879 0.00000 0.00001 -0.00000 0.00001 2.62880 R59 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R60 2.04696 0.00000 -0.00000 0.00000 0.00000 2.04696 A1 1.91334 0.00000 0.00000 0.00001 0.00001 1.91335 A2 1.93147 0.00000 -0.00001 0.00001 0.00000 1.93147 A3 1.92567 -0.00000 -0.00002 -0.00000 -0.00002 1.92565 A4 1.91422 -0.00000 0.00001 -0.00001 -0.00000 1.91422 A5 1.85132 0.00000 0.00000 0.00001 0.00001 1.85133 A6 1.92618 -0.00000 0.00001 -0.00001 -0.00001 1.92618 A7 1.93905 -0.00000 0.00000 -0.00001 -0.00000 1.93904 A8 1.91312 0.00000 -0.00000 0.00001 0.00001 1.91313 A9 1.93007 -0.00000 0.00000 -0.00000 -0.00000 1.93007 A10 1.89546 0.00000 -0.00000 0.00000 -0.00000 1.89545 A11 1.89526 0.00000 0.00000 -0.00000 -0.00000 1.89526 A12 1.88984 0.00000 -0.00000 0.00000 0.00000 1.88984 A13 1.93793 0.00000 0.00000 0.00000 0.00001 1.93793 A14 1.91796 0.00000 0.00000 0.00000 0.00000 1.91796 A15 1.93924 0.00000 0.00000 0.00000 0.00000 1.93925 A16 1.88791 -0.00000 -0.00000 -0.00001 -0.00001 1.88791 A17 1.89370 -0.00000 -0.00000 0.00000 -0.00000 1.89370 A18 1.88554 -0.00000 0.00000 -0.00000 -0.00000 1.88553 A19 1.93115 -0.00000 0.00000 -0.00001 -0.00000 1.93115 A20 1.91680 -0.00000 -0.00000 -0.00001 -0.00001 1.91679 A21 1.93765 0.00000 -0.00001 0.00003 0.00002 1.93766 A22 1.88622 0.00000 0.00000 -0.00000 0.00000 1.88623 A23 1.89776 -0.00000 0.00001 -0.00001 -0.00000 1.89775 A24 1.89307 -0.00000 0.00000 -0.00000 0.00000 1.89307 A25 2.21141 -0.00000 -0.00001 0.00000 -0.00000 2.21141 A26 2.05675 -0.00000 0.00001 -0.00001 0.00000 2.05675 A27 2.00795 0.00000 0.00000 0.00001 0.00002 2.00797 A28 2.04045 -0.00000 0.00001 -0.00001 -0.00001 2.04044 A29 2.18367 0.00000 -0.00001 0.00000 -0.00001 2.18366 A30 2.05885 0.00000 -0.00000 0.00001 0.00001 2.05886 A31 1.98013 -0.00000 0.00001 0.00000 0.00001 1.98014 A32 2.03525 -0.00000 -0.00002 -0.00002 -0.00004 2.03521 A33 1.77943 0.00000 -0.00001 0.00002 0.00001 1.77944 A34 1.96846 0.00000 0.00001 0.00001 0.00002 1.96848 A35 1.85312 -0.00000 0.00001 0.00000 0.00001 1.85313 A36 1.81791 0.00000 0.00000 -0.00001 -0.00000 1.81791 A37 2.07122 -0.00000 0.00003 -0.00002 0.00001 2.07123 A38 2.14173 0.00000 -0.00003 0.00002 -0.00001 2.14173 A39 2.06846 -0.00000 0.00000 -0.00000 -0.00000 2.06845 A40 2.11013 0.00000 -0.00000 0.00001 0.00000 2.11013 A41 2.09275 -0.00000 0.00000 -0.00000 0.00000 2.09275 A42 2.08030 -0.00000 0.00000 -0.00000 -0.00000 2.08030 A43 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A44 2.08879 0.00000 -0.00000 0.00000 0.00000 2.08879 A45 2.09742 0.00000 -0.00000 -0.00000 -0.00000 2.09742 A46 2.08352 -0.00000 -0.00000 0.00000 -0.00000 2.08352 A47 2.09934 -0.00000 0.00000 -0.00000 -0.00000 2.09934 A48 2.10031 0.00000 -0.00000 0.00000 0.00000 2.10031 A49 2.10051 0.00000 -0.00000 0.00000 0.00000 2.10051 A50 2.09698 -0.00000 -0.00000 0.00000 -0.00000 2.09698 A51 2.08569 -0.00000 0.00000 -0.00000 0.00000 2.08569 A52 2.10669 0.00000 0.00000 -0.00000 0.00000 2.10669 A53 2.10018 0.00000 -0.00000 0.00000 -0.00000 2.10018 A54 2.07630 -0.00000 -0.00000 0.00000 0.00000 2.07630 A55 2.01596 0.00001 -0.00000 0.00002 0.00002 2.01598 A56 2.11137 -0.00000 -0.00001 0.00001 -0.00000 2.11137 A57 2.15585 -0.00001 0.00001 -0.00003 -0.00001 2.15584 A58 1.99287 0.00000 -0.00001 0.00001 0.00000 1.99288 A59 1.88088 -0.00000 0.00000 -0.00001 -0.00001 1.88086 A60 1.89785 0.00000 -0.00001 0.00002 0.00001 1.89787 A61 1.90542 -0.00000 0.00001 -0.00001 -0.00001 1.90541 A62 1.91017 -0.00000 0.00001 -0.00001 0.00000 1.91018 A63 1.87285 0.00000 -0.00000 -0.00000 -0.00000 1.87285 A64 2.10834 0.00000 -0.00001 0.00001 -0.00000 2.10834 A65 2.09968 -0.00000 0.00001 -0.00001 0.00000 2.09968 A66 2.07430 -0.00000 -0.00000 0.00000 -0.00000 2.07430 A67 2.10450 -0.00000 0.00000 -0.00000 0.00000 2.10450 A68 2.09195 -0.00000 0.00000 -0.00000 -0.00000 2.09195 A69 2.08674 0.00000 -0.00000 0.00000 0.00000 2.08674 A70 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09728 A71 2.09105 -0.00000 0.00000 -0.00000 0.00000 2.09105 A72 2.09485 0.00000 -0.00000 0.00000 -0.00000 2.09485 A73 2.08881 0.00000 -0.00000 0.00000 0.00000 2.08881 A74 2.09654 0.00000 -0.00000 0.00000 -0.00000 2.09654 A75 2.09783 -0.00000 0.00000 -0.00000 0.00000 2.09784 A76 2.09449 -0.00000 -0.00000 -0.00000 -0.00000 2.09449 A77 2.09760 0.00000 0.00000 -0.00000 0.00000 2.09760 A78 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0.00007 1.07938 D49 -1.99737 0.00000 0.00010 0.00000 0.00010 -1.99727 D50 -1.75559 -0.00000 -0.00000 -0.00003 -0.00003 -1.75562 D51 1.38809 -0.00000 0.00001 0.00001 0.00002 1.38811 D52 2.19078 -0.00000 -0.00001 -0.00002 -0.00003 2.19075 D53 -0.94872 0.00000 -0.00000 0.00002 0.00002 -0.94871 D54 0.18918 -0.00000 -0.00003 -0.00002 -0.00004 0.18914 D55 -2.95032 -0.00000 -0.00001 0.00002 0.00000 -2.95032 D56 -3.09627 0.00000 -0.00000 0.00003 0.00003 -3.09624 D57 0.04362 0.00000 -0.00003 0.00005 0.00002 0.04364 D58 -0.01684 0.00000 0.00001 -0.00000 0.00000 -0.01683 D59 3.12306 0.00000 -0.00002 0.00001 -0.00000 3.12305 D60 3.08884 -0.00000 0.00000 -0.00003 -0.00003 3.08881 D61 -0.05923 -0.00000 -0.00000 -0.00002 -0.00002 -0.05925 D62 0.01206 -0.00000 -0.00001 0.00001 -0.00000 0.01206 D63 -3.13601 0.00000 -0.00001 0.00002 0.00001 -3.13600 D64 0.00992 -0.00000 -0.00001 0.00000 -0.00000 0.00992 D65 -3.13870 -0.00000 0.00000 0.00000 0.00000 -3.13870 D66 -3.12998 -0.00000 0.00001 -0.00001 0.00000 -3.12998 D67 0.00458 -0.00000 0.00002 -0.00002 0.00000 0.00459 D68 0.00205 0.00000 0.00001 -0.00001 0.00001 0.00206 D69 3.14009 0.00000 0.00001 -0.00001 0.00000 3.14010 D70 -3.13248 0.00000 0.00001 -0.00001 0.00000 -3.13248 D71 0.00556 -0.00000 0.00000 -0.00000 0.00000 0.00556 D72 -0.00677 -0.00000 -0.00002 0.00001 -0.00001 -0.00678 D73 3.13917 -0.00000 -0.00001 -0.00000 -0.00001 3.13916 D74 3.13838 0.00000 -0.00002 0.00001 -0.00001 3.13837 D75 0.00113 0.00000 -0.00000 -0.00000 -0.00001 0.00112 D76 -0.00040 -0.00000 0.00002 -0.00001 0.00001 -0.00040 D77 -3.13560 -0.00000 0.00002 -0.00002 -0.00000 -3.13561 D78 3.13687 0.00000 0.00001 0.00000 0.00001 3.13688 D79 0.00167 -0.00000 0.00001 -0.00001 -0.00000 0.00167 D80 1.11144 0.00000 0.00001 -0.00002 -0.00001 1.11143 D81 -3.05185 -0.00000 0.00001 -0.00004 -0.00002 -3.05187 D82 -1.02705 -0.00000 0.00001 -0.00003 -0.00002 -1.02708 D83 -2.03230 0.00000 -0.00000 -0.00005 -0.00006 -2.03236 D84 0.08759 -0.00000 0.00000 -0.00007 -0.00007 0.08752 D85 2.11239 -0.00000 -0.00000 -0.00007 -0.00007 2.11232 D86 2.90097 0.00000 0.00011 -0.00002 0.00009 2.90106 D87 -0.22112 0.00000 0.00006 -0.00001 0.00005 -0.22107 D88 -0.23836 0.00000 0.00012 0.00002 0.00014 -0.23822 D89 2.92273 0.00000 0.00007 0.00003 0.00010 2.92284 D90 1.10954 -0.00000 0.00012 -0.00000 0.00012 1.10966 D91 -2.07744 -0.00000 0.00014 -0.00003 0.00011 -2.07732 D92 -0.99675 0.00000 0.00012 0.00002 0.00013 -0.99662 D93 2.09946 0.00000 0.00014 -0.00001 0.00013 2.09959 D94 -3.04189 0.00000 0.00011 0.00003 0.00014 -3.04175 D95 0.05432 0.00000 0.00013 0.00001 0.00014 0.05446 D96 3.09984 -0.00000 0.00002 -0.00002 -0.00000 3.09984 D97 -0.04040 0.00000 0.00002 -0.00001 0.00001 -0.04039 D98 0.00298 0.00000 0.00000 -0.00000 0.00000 0.00298 D99 -3.13726 0.00000 -0.00000 0.00001 0.00001 -3.13725 D100 -3.09847 0.00000 -0.00002 0.00003 0.00001 -3.09846 D101 0.03882 0.00000 -0.00002 0.00001 -0.00000 0.03882 D102 -0.00138 0.00000 -0.00000 0.00001 0.00000 -0.00138 D103 3.13590 -0.00000 0.00000 -0.00001 -0.00001 3.13590 D104 -0.00237 -0.00000 -0.00000 -0.00000 -0.00000 -0.00237 D105 -3.14017 0.00000 0.00000 -0.00000 -0.00000 -3.14017 D106 3.13787 -0.00000 0.00001 -0.00002 -0.00001 3.13786 D107 0.00008 -0.00000 0.00001 -0.00002 -0.00001 0.00007 D108 0.00011 0.00000 -0.00000 0.00000 0.00000 0.00011 D109 -3.14115 -0.00000 0.00001 0.00000 0.00001 -3.14115 D110 3.13790 -0.00000 -0.00000 0.00000 -0.00000 3.13790 D111 -0.00336 -0.00000 0.00000 -0.00000 0.00000 -0.00336 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00149 D113 3.14093 0.00000 0.00000 0.00000 0.00000 3.14093 D114 -3.14044 0.00000 -0.00000 0.00000 -0.00000 -3.14044 D115 -0.00099 0.00000 -0.00000 0.00000 -0.00000 -0.00099 D116 -0.00084 -0.00000 -0.00000 -0.00001 -0.00001 -0.00085 D117 -3.13812 0.00000 -0.00001 0.00001 0.00000 -3.13812 D118 -3.14029 -0.00000 -0.00000 -0.00001 -0.00001 -3.14030 D119 0.00561 0.00000 -0.00000 0.00001 0.00000 0.00561 D120 2.22200 -0.00000 -0.00005 -0.00010 -0.00015 2.22185 D121 -1.02215 -0.00000 0.00001 -0.00016 -0.00015 -1.02230 D122 -0.93849 -0.00000 -0.00001 -0.00011 -0.00012 -0.93861 D123 2.10054 0.00000 0.00006 -0.00017 -0.00011 2.10043 D124 3.06559 -0.00000 0.00006 -0.00007 -0.00001 3.06557 D125 -0.07869 -0.00000 0.00006 -0.00006 -0.00001 -0.07870 D126 0.02419 -0.00000 -0.00001 -0.00001 -0.00002 0.02417 D127 -3.12009 -0.00000 -0.00001 -0.00000 -0.00001 -3.12010 D128 -3.04162 0.00000 -0.00005 0.00006 0.00001 -3.04161 D129 0.08555 0.00000 -0.00007 0.00009 0.00002 0.08557 D130 -0.00355 0.00000 0.00001 0.00001 0.00002 -0.00353 D131 3.12362 0.00000 -0.00001 0.00003 0.00003 3.12364 D132 -0.02549 0.00000 0.00000 0.00000 0.00000 -0.02548 D133 3.12394 0.00000 0.00000 0.00001 0.00001 3.12395 D134 3.11881 -0.00000 0.00000 -0.00001 -0.00000 3.11881 D135 -0.01495 0.00000 0.00000 -0.00000 0.00000 -0.01495 D136 0.00602 0.00000 0.00000 0.00001 0.00001 0.00603 D137 -3.13130 -0.00000 -0.00001 0.00000 -0.00000 -3.13130 D138 3.13975 0.00000 -0.00000 0.00001 0.00000 3.13975 D139 0.00243 -0.00000 -0.00001 -0.00000 -0.00001 0.00242 D140 0.01461 -0.00000 0.00000 -0.00001 -0.00001 0.01460 D141 -3.12809 -0.00000 -0.00001 -0.00001 -0.00001 -3.12810 D142 -3.13126 0.00000 0.00001 -0.00000 0.00001 -3.13125 D143 0.00923 0.00000 -0.00000 0.00000 0.00000 0.00923 D144 -0.01581 -0.00000 -0.00001 0.00000 -0.00001 -0.01582 D145 3.14014 -0.00000 0.00001 -0.00002 -0.00001 3.14013 D146 3.12689 -0.00000 -0.00000 -0.00000 -0.00000 3.12688 D147 -0.00035 -0.00000 0.00002 -0.00003 -0.00001 -0.00036 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000979 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-2.138227D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5356 -DE/DX = 0.0 ! ! R2 R(1,6) 1.534 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5372 -DE/DX = 0.0 ! ! R4 R(1,14) 1.4848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0922 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0918 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0925 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0909 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0929 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0924 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0923 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0894 -DE/DX = 0.0 ! ! R14 R(14,15) 1.3409 -DE/DX = 0.0 ! ! R15 R(14,58) 1.018 -DE/DX = 0.0 ! ! R16 R(15,16) 1.5535 -DE/DX = 0.0 ! ! R17 R(15,57) 1.2322 -DE/DX = 0.0 ! ! R18 R(16,17) 1.5309 -DE/DX = 0.0 ! ! R19 R(16,28) 1.4857 -DE/DX = 0.0 ! ! R20 R(16,56) 1.0896 -DE/DX = 0.0 ! ! R21 R(17,18) 1.398 -DE/DX = 0.0 ! ! R22 R(17,22) 1.3936 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3897 -DE/DX = 0.0 ! ! R24 R(18,27) 1.0836 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3928 -DE/DX = 0.0 ! ! R26 R(19,26) 1.0836 -DE/DX = 0.0 ! ! R27 R(20,21) 1.39 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0834 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3933 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0836 -DE/DX = 0.0 ! ! R31 R(22,23) 1.082 -DE/DX = 0.0 ! ! R32 R(28,29) 1.4771 -DE/DX = 0.0 ! ! R33 R(28,43) 1.3598 -DE/DX = 0.0 ! ! R34 R(29,30) 1.5162 -DE/DX = 0.0 ! ! R35 R(29,41) 1.0859 -DE/DX = 0.0 ! ! R36 R(29,42) 1.0922 -DE/DX = 0.0 ! ! R37 R(30,31) 1.3974 -DE/DX = 0.0 ! ! R38 R(30,35) 1.3945 -DE/DX = 0.0 ! ! R39 R(31,32) 1.3897 -DE/DX = 0.0 ! ! R40 R(31,40) 1.0841 -DE/DX = 0.0 ! ! R41 R(32,33) 1.3938 -DE/DX = 0.0 ! ! R42 R(32,39) 1.0835 -DE/DX = 0.0 ! ! R43 R(33,34) 1.3904 -DE/DX = 0.0 ! ! R44 R(33,38) 1.0834 -DE/DX = 0.0 ! ! R45 R(34,35) 1.3932 -DE/DX = 0.0 ! ! R46 R(34,37) 1.0835 -DE/DX = 0.0 ! ! R47 R(35,36) 1.0846 -DE/DX = 0.0 ! ! R48 R(43,44) 1.5027 -DE/DX = 0.0 ! ! R49 R(43,55) 1.238 -DE/DX = 0.0 ! ! R50 R(44,45) 1.3965 -DE/DX = 0.0 ! ! R51 R(44,49) 1.3965 -DE/DX = 0.0 ! ! R52 R(45,46) 1.3899 -DE/DX = 0.0 ! ! R53 R(45,54) 1.083 -DE/DX = 0.0 ! ! R54 R(46,47) 1.3927 -DE/DX = 0.0 ! ! R55 R(46,53) 1.0832 -DE/DX = 0.0 ! ! R56 R(47,48) 1.3919 -DE/DX = 0.0 ! ! R57 R(47,52) 1.0833 -DE/DX = 0.0 ! ! R58 R(48,49) 1.3911 -DE/DX = 0.0 ! ! R59 R(48,51) 1.0832 -DE/DX = 0.0 ! ! R60 R(49,50) 1.0832 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.6265 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.665 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.3327 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.6766 -DE/DX = 0.0 ! ! A5 A(6,1,14) 106.0727 -DE/DX = 0.0 ! ! A6 A(10,1,14) 110.362 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.0992 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.6137 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.5851 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.6016 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.5906 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.2798 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.0352 -DE/DX = 0.0 ! ! A14 A(1,6,8) 109.8908 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.1105 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.1695 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.5008 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.0332 -DE/DX = 0.0 ! ! A19 A(1,10,11) 110.6469 -DE/DX = 0.0 ! ! A20 A(1,10,12) 109.8245 -DE/DX = 0.0 ! ! A21 A(1,10,13) 111.019 -DE/DX = 0.0 ! ! A22 A(11,10,12) 108.0727 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.7335 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.4648 -DE/DX = 0.0 ! ! A25 A(1,14,15) 126.7046 -DE/DX = 0.0 ! ! A26 A(1,14,58) 117.8429 -DE/DX = 0.0 ! ! A27 A(15,14,58) 115.0471 -DE/DX = 0.0 ! ! A28 A(14,15,16) 116.9091 -DE/DX = 0.0 ! ! A29 A(14,15,57) 125.1148 -DE/DX = 0.0 ! ! A30 A(16,15,57) 117.9636 -DE/DX = 0.0 ! ! A31 A(15,16,17) 113.4528 -DE/DX = 0.0 ! ! A32 A(15,16,28) 116.6114 -DE/DX = 0.0 ! ! A33 A(15,16,56) 101.9539 -DE/DX = 0.0 ! ! A34 A(17,16,28) 112.7845 -DE/DX = 0.0 ! ! A35 A(17,16,56) 106.176 -DE/DX = 0.0 ! ! A36 A(28,16,56) 104.1587 -DE/DX = 0.0 ! ! A37 A(16,17,18) 118.6723 -DE/DX = 0.0 ! ! A38 A(16,17,22) 122.7123 -DE/DX = 0.0 ! ! A39 A(18,17,22) 118.5139 -DE/DX = 0.0 ! ! A40 A(17,18,19) 120.9014 -DE/DX = 0.0 ! ! A41 A(17,18,27) 119.9059 -DE/DX = 0.0 ! ! A42 A(19,18,27) 119.1927 -DE/DX = 0.0 ! ! A43 A(18,19,20) 120.1465 -DE/DX = 0.0 ! ! A44 A(18,19,26) 119.679 -DE/DX = 0.0 ! ! A45 A(20,19,26) 120.1734 -DE/DX = 0.0 ! ! A46 A(19,20,21) 119.3771 -DE/DX = 0.0 ! ! A47 A(19,20,25) 120.2834 -DE/DX = 0.0 ! ! A48 A(21,20,25) 120.3391 -DE/DX = 0.0 ! ! A49 A(20,21,22) 120.3502 -DE/DX = 0.0 ! ! A50 A(20,21,24) 120.1482 -DE/DX = 0.0 ! ! A51 A(22,21,24) 119.5011 -DE/DX = 0.0 ! ! A52 A(17,22,21) 120.7044 -DE/DX = 0.0 ! ! A53 A(17,22,23) 120.3313 -DE/DX = 0.0 ! ! A54 A(21,22,23) 118.9633 -DE/DX = 0.0 ! ! A55 A(16,28,29) 115.5062 -DE/DX = 0.0 ! ! A56 A(16,28,43) 120.9725 -DE/DX = 0.0 ! ! A57 A(29,28,43) 123.5212 -DE/DX = 0.0 ! ! A58 A(28,29,30) 114.1831 -DE/DX = 0.0 ! ! A59 A(28,29,41) 107.7663 -DE/DX = 0.0 ! ! A60 A(28,29,42) 108.739 -DE/DX = 0.0 ! ! A61 A(30,29,41) 109.1723 -DE/DX = 0.0 ! ! A62 A(30,29,42) 109.4449 -DE/DX = 0.0 ! ! A63 A(41,29,42) 107.3065 -DE/DX = 0.0 ! ! A64 A(29,30,31) 120.7988 -DE/DX = 0.0 ! ! A65 A(29,30,35) 120.3029 -DE/DX = 0.0 ! ! A66 A(31,30,35) 118.8484 -DE/DX = 0.0 ! ! A67 A(30,31,32) 120.5788 -DE/DX = 0.0 ! ! A68 A(30,31,40) 119.8601 -DE/DX = 0.0 ! ! A69 A(32,31,40) 119.5611 -DE/DX = 0.0 ! ! A70 A(31,32,33) 120.1656 -DE/DX = 0.0 ! ! A71 A(31,32,39) 119.8081 -DE/DX = 0.0 ! ! A72 A(33,32,39) 120.026 -DE/DX = 0.0 ! ! A73 A(32,33,34) 119.6798 -DE/DX = 0.0 ! ! A74 A(32,33,38) 120.1231 -DE/DX = 0.0 ! ! A75 A(34,33,38) 120.1971 -DE/DX = 0.0 ! ! A76 A(33,34,35) 120.0054 -DE/DX = 0.0 ! ! A77 A(33,34,37) 120.1835 -DE/DX = 0.0 ! ! A78 A(35,34,37) 119.811 -DE/DX = 0.0 ! ! A79 A(30,35,34) 120.7218 -DE/DX = 0.0 ! ! A80 A(30,35,36) 119.6206 -DE/DX = 0.0 ! ! A81 A(34,35,36) 119.6571 -DE/DX = 0.0 ! ! A82 A(28,43,44) 119.9589 -DE/DX = 0.0 ! ! A83 A(28,43,55) 121.5696 -DE/DX = 0.0 ! ! A84 A(44,43,55) 118.4623 -DE/DX = 0.0 ! ! A85 A(43,44,45) 118.5179 -DE/DX = 0.0 ! ! A86 A(43,44,49) 121.7383 -DE/DX = 0.0 ! ! A87 A(45,44,49) 119.4849 -DE/DX = 0.0 ! ! A88 A(44,45,46) 120.2339 -DE/DX = 0.0 ! ! A89 A(44,45,54) 119.5604 -DE/DX = 0.0 ! ! A90 A(46,45,54) 120.2055 -DE/DX = 0.0 ! ! A91 A(45,46,47) 120.0904 -DE/DX = 0.0 ! ! A92 A(45,46,53) 119.7808 -DE/DX = 0.0 ! ! A93 A(47,46,53) 120.1273 -DE/DX = 0.0 ! ! A94 A(46,47,48) 119.8752 -DE/DX = 0.0 ! ! A95 A(46,47,52) 120.0752 -DE/DX = 0.0 ! ! A96 A(48,47,52) 120.0491 -DE/DX = 0.0 ! ! A97 A(47,48,49) 120.132 -DE/DX = 0.0 ! ! A98 A(47,48,51) 120.1649 -DE/DX = 0.0 ! ! A99 A(49,48,51) 119.7031 -DE/DX = 0.0 ! ! A100 A(44,49,48) 120.1625 -DE/DX = 0.0 ! ! A101 A(44,49,50) 120.1516 -DE/DX = 0.0 ! ! A102 A(48,49,50) 119.6808 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.0407 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.9284 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 58.3811 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -59.8574 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 60.1736 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 179.483 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 62.5783 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) -177.3907 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -58.0812 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -58.5913 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 61.0409 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -179.4488 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 179.7118 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) -60.6559 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 58.8543 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 60.5296 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -179.8382 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -60.3279 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -178.3988 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -59.1736 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 60.7733 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) -57.3265 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 61.8987 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -178.1544 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) 59.1827 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 178.4079 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -61.6453 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) -59.9348 -DE/DX = 0.0 ! ! D29 D(2,1,14,58) 127.7702 -DE/DX = 0.0 ! ! D30 D(6,1,14,15) -178.5904 -DE/DX = 0.0 ! ! D31 D(6,1,14,58) 9.1146 -DE/DX = 0.0 ! ! D32 D(10,1,14,15) 62.6787 -DE/DX = 0.0 ! ! D33 D(10,1,14,58) -109.6163 -DE/DX = 0.0 ! ! D34 D(1,14,15,16) -178.1698 -DE/DX = 0.0 ! ! D35 D(1,14,15,57) 0.5148 -DE/DX = 0.0 ! ! D36 D(58,14,15,16) -5.6889 -DE/DX = 0.0 ! ! D37 D(58,14,15,57) 172.9957 -DE/DX = 0.0 ! ! D38 D(14,15,16,17) 85.4387 -DE/DX = 0.0 ! ! D39 D(14,15,16,28) -48.1529 -DE/DX = 0.0 ! ! D40 D(14,15,16,56) -160.842 -DE/DX = 0.0 ! ! D41 D(57,15,16,17) -93.3431 -DE/DX = 0.0 ! ! D42 D(57,15,16,28) 133.0653 -DE/DX = 0.0 ! ! D43 D(57,15,16,56) 20.3762 -DE/DX = 0.0 ! ! D44 D(15,16,17,18) 172.997 -DE/DX = 0.0 ! ! D45 D(15,16,17,22) -3.2836 -DE/DX = 0.0 ! ! D46 D(28,16,17,18) -51.6191 -DE/DX = 0.0 ! ! D47 D(28,16,17,22) 132.1003 -DE/DX = 0.0 ! ! D48 D(56,16,17,18) 61.8399 -DE/DX = 0.0 ! ! D49 D(56,16,17,22) -114.4408 -DE/DX = 0.0 ! ! D50 D(15,16,28,29) -100.5879 -DE/DX = 0.0 ! ! D51 D(15,16,28,43) 79.5319 -DE/DX = 0.0 ! ! D52 D(17,16,28,29) 125.5223 -DE/DX = 0.0 ! ! D53 D(17,16,28,43) -54.3579 -DE/DX = 0.0 ! ! D54 D(56,16,28,29) 10.8391 -DE/DX = 0.0 ! ! D55 D(56,16,28,43) -169.0411 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) -177.4034 -DE/DX = 0.0 ! ! D57 D(16,17,18,27) 2.4992 -DE/DX = 0.0 ! ! D58 D(22,17,18,19) -0.9646 -DE/DX = 0.0 ! ! D59 D(22,17,18,27) 178.938 -DE/DX = 0.0 ! ! D60 D(16,17,22,21) 176.9775 -DE/DX = 0.0 ! ! D61 D(16,17,22,23) -3.3937 -DE/DX = 0.0 ! ! D62 D(18,17,22,21) 0.6913 -DE/DX = 0.0 ! ! D63 D(18,17,22,23) -179.68 -DE/DX = 0.0 ! ! D64 D(17,18,19,20) 0.5683 -DE/DX = 0.0 ! ! D65 D(17,18,19,26) -179.8343 -DE/DX = 0.0 ! ! D66 D(27,18,19,20) -179.3349 -DE/DX = 0.0 ! ! D67 D(27,18,19,26) 0.2625 -DE/DX = 0.0 ! ! D68 D(18,19,20,21) 0.1175 -DE/DX = 0.0 ! ! D69 D(18,19,20,25) 179.914 -DE/DX = 0.0 ! ! D70 D(26,19,20,21) -179.4779 -DE/DX = 0.0 ! ! D71 D(26,19,20,25) 0.3186 -DE/DX = 0.0 ! ! D72 D(19,20,21,22) -0.3878 -DE/DX = 0.0 ! ! D73 D(19,20,21,24) 179.8612 -DE/DX = 0.0 ! ! D74 D(25,20,21,22) 179.8159 -DE/DX = 0.0 ! ! D75 D(25,20,21,24) 0.0648 -DE/DX = 0.0 ! ! D76 D(20,21,22,17) -0.023 -DE/DX = 0.0 ! ! D77 D(20,21,22,23) -179.6568 -DE/DX = 0.0 ! ! D78 D(24,21,22,17) 179.7296 -DE/DX = 0.0 ! ! D79 D(24,21,22,23) 0.0958 -DE/DX = 0.0 ! ! D80 D(16,28,29,30) 63.681 -DE/DX = 0.0 ! ! D81 D(16,28,29,41) -174.858 -DE/DX = 0.0 ! ! D82 D(16,28,29,42) -58.8458 -DE/DX = 0.0 ! ! D83 D(43,28,29,30) -116.4422 -DE/DX = 0.0 ! ! D84 D(43,28,29,41) 5.0188 -DE/DX = 0.0 ! ! D85 D(43,28,29,42) 121.031 -DE/DX = 0.0 ! ! D86 D(16,28,43,44) 166.2132 -DE/DX = 0.0 ! ! D87 D(16,28,43,55) -12.6693 -DE/DX = 0.0 ! ! D88 D(29,28,43,44) -13.6571 -DE/DX = 0.0 ! ! D89 D(29,28,43,55) 167.4604 -DE/DX = 0.0 ! ! D90 D(28,29,30,31) 63.5719 -DE/DX = 0.0 ! ! D91 D(28,29,30,35) -119.0284 -DE/DX = 0.0 ! ! D92 D(41,29,30,31) -57.1097 -DE/DX = 0.0 ! ! D93 D(41,29,30,35) 120.29 -DE/DX = 0.0 ! ! D94 D(42,29,30,31) -174.2874 -DE/DX = 0.0 ! ! D95 D(42,29,30,35) 3.1123 -DE/DX = 0.0 ! ! D96 D(29,30,31,32) 177.6078 -DE/DX = 0.0 ! ! D97 D(29,30,31,40) -2.3147 -DE/DX = 0.0 ! ! D98 D(35,30,31,32) 0.1709 -DE/DX = 0.0 ! ! D99 D(35,30,31,40) -179.7515 -DE/DX = 0.0 ! ! D100 D(29,30,35,34) -177.5291 -DE/DX = 0.0 ! ! D101 D(29,30,35,36) 2.2241 -DE/DX = 0.0 ! ! D102 D(31,30,35,34) -0.0792 -DE/DX = 0.0 ! ! D103 D(31,30,35,36) 179.674 -DE/DX = 0.0 ! ! D104 D(30,31,32,33) -0.1358 -DE/DX = 0.0 ! ! D105 D(30,31,32,39) -179.9183 -DE/DX = 0.0 ! ! D106 D(40,31,32,33) 179.7869 -DE/DX = 0.0 ! ! D107 D(40,31,32,39) 0.0044 -DE/DX = 0.0 ! ! D108 D(31,32,33,34) 0.0062 -DE/DX = 0.0 ! ! D109 D(31,32,33,38) -179.9748 -DE/DX = 0.0 ! ! D110 D(39,32,33,34) 179.7883 -DE/DX = 0.0 ! ! D111 D(39,32,33,38) -0.1927 -DE/DX = 0.0 ! ! D112 D(32,33,34,35) 0.085 -DE/DX = 0.0 ! ! D113 D(32,33,34,37) 179.9621 -DE/DX = 0.0 ! ! D114 D(38,33,34,35) -179.934 -DE/DX = 0.0 ! ! D115 D(38,33,34,37) -0.0569 -DE/DX = 0.0 ! ! D116 D(33,34,35,30) -0.0481 -DE/DX = 0.0 ! ! D117 D(33,34,35,36) -179.8012 -DE/DX = 0.0 ! ! D118 D(37,34,35,30) -179.9256 -DE/DX = 0.0 ! ! D119 D(37,34,35,36) 0.3212 -DE/DX = 0.0 ! ! D120 D(28,43,44,45) 127.3114 -DE/DX = 0.0 ! ! D121 D(28,43,44,49) -58.5649 -DE/DX = 0.0 ! ! D122 D(55,43,44,45) -53.7716 -DE/DX = 0.0 ! ! D123 D(55,43,44,49) 120.3521 -DE/DX = 0.0 ! ! D124 D(43,44,45,46) 175.6451 -DE/DX = 0.0 ! ! D125 D(43,44,45,54) -4.5086 -DE/DX = 0.0 ! ! D126 D(49,44,45,46) 1.3858 -DE/DX = 0.0 ! ! D127 D(49,44,45,54) -178.768 -DE/DX = 0.0 ! ! D128 D(43,44,49,48) -174.2719 -DE/DX = 0.0 ! ! D129 D(43,44,49,50) 4.9017 -DE/DX = 0.0 ! ! D130 D(45,44,49,48) -0.2036 -DE/DX = 0.0 ! ! D131 D(45,44,49,50) 178.97 -DE/DX = 0.0 ! ! D132 D(44,45,46,47) -1.4603 -DE/DX = 0.0 ! ! D133 D(44,45,46,53) 178.9887 -DE/DX = 0.0 ! ! D134 D(54,45,46,47) 178.6945 -DE/DX = 0.0 ! ! D135 D(54,45,46,53) -0.8566 -DE/DX = 0.0 ! ! D136 D(45,46,47,48) 0.3447 -DE/DX = 0.0 ! ! D137 D(45,46,47,52) -179.4103 -DE/DX = 0.0 ! ! D138 D(53,46,47,48) 179.8942 -DE/DX = 0.0 ! ! D139 D(53,46,47,52) 0.1393 -DE/DX = 0.0 ! ! D140 D(46,47,48,49) 0.8371 -DE/DX = 0.0 ! ! D141 D(46,47,48,51) -179.2263 -DE/DX = 0.0 ! ! D142 D(52,47,48,49) -179.4078 -DE/DX = 0.0 ! ! D143 D(52,47,48,51) 0.5288 -DE/DX = 0.0 ! ! D144 D(47,48,49,44) -0.9058 -DE/DX = 0.0 ! ! D145 D(47,48,49,50) 179.9167 -DE/DX = 0.0 ! ! D146 D(51,48,49,44) 179.1573 -DE/DX = 0.0 ! ! D147 D(51,48,49,50) -0.0202 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 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 2.933124 -0.005676 2.059882 2 6 0 3.512635 -1.393877 1.751664 3 1 0 3.925869 -1.431445 0.744898 4 1 0 4.307932 -1.625496 2.463578 5 1 0 2.740221 -2.160511 1.839715 6 6 0 2.339900 0.002542 3.474556 7 1 0 1.558556 -0.754259 3.576555 8 1 0 3.120273 -0.213554 4.205509 9 1 0 1.911114 0.978412 3.715922 10 6 0 4.022067 1.073586 1.948990 11 1 0 3.616050 2.057224 2.195854 12 1 0 4.831993 0.855927 2.648843 13 1 0 4.436288 1.108717 0.942015 14 7 0 1.807845 0.299392 1.140474 15 6 0 1.862327 0.368617 -0.197483 16 6 0 0.549692 0.749569 -0.935809 17 6 0 0.327522 2.260426 -1.043219 18 6 0 -0.740871 2.728186 -1.814103 19 6 0 -0.953442 4.090625 -1.987155 20 6 0 -0.091100 5.013280 -1.399781 21 6 0 0.982265 4.557749 -0.643194 22 6 0 1.189677 3.191302 -0.466762 23 1 0 2.029050 2.861650 0.131167 24 1 0 1.662209 5.264519 -0.182498 25 1 0 -0.253920 6.075855 -1.534383 26 1 0 -1.789359 4.431339 -2.586560 27 1 0 -1.415012 2.023816 -2.286994 28 7 0 -0.677320 0.014753 -0.533709 29 6 0 -1.085513 -1.082491 -1.434409 30 6 0 -0.086383 -2.219679 -1.520472 31 6 0 0.215821 -2.993153 -0.396640 32 6 0 1.094773 -4.065360 -0.491905 33 6 0 1.683203 -4.382072 -1.715033 34 6 0 1.386666 -3.619949 -2.839569 35 6 0 0.506551 -2.544571 -2.740124 36 1 0 0.276748 -1.955902 -3.621553 37 1 0 1.839929 -3.858526 -3.794346 38 1 0 2.368048 -5.218395 -1.788609 39 1 0 1.319215 -4.657584 0.387245 40 1 0 -0.238985 -2.757640 0.558899 41 1 0 -2.035378 -1.468624 -1.076923 42 1 0 -1.256327 -0.672289 -2.432124 43 6 0 -1.359080 0.354675 0.592696 44 6 0 -2.745472 -0.178367 0.820349 45 6 0 -3.021840 -0.823546 2.027694 46 6 0 -4.313435 -1.250038 2.313676 47 6 0 -5.344818 -1.008474 1.409499 48 6 0 -5.078602 -0.345264 0.215121 49 6 0 -3.782188 0.060733 -0.084261 50 1 0 -3.583023 0.575137 -1.016490 51 1 0 -5.879477 -0.143840 -0.485824 52 1 0 -6.353178 -1.332538 1.636942 53 1 0 -4.516346 -1.764321 3.245202 54 1 0 -2.222514 -0.991686 2.738831 55 8 0 -0.873644 1.116741 1.438957 56 1 0 0.750323 0.399557 -1.947928 57 8 0 2.872488 0.176873 -0.876606 58 1 0 0.924394 0.593885 1.551642 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1558372 0.1450788 0.1099305 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.11186 -19.09633 -14.36868 -14.33363 -10.29462 Alpha occ. eigenvalues -- -10.27936 -10.23716 -10.22448 -10.22327 -10.20042 Alpha occ. eigenvalues -- -10.19744 -10.19238 -10.19075 -10.18911 -10.18660 Alpha occ. eigenvalues -- -10.18597 -10.18550 -10.18190 -10.18159 -10.18108 Alpha occ. eigenvalues -- -10.18105 -10.18081 -10.18042 -10.18034 -10.18013 Alpha occ. eigenvalues -- -10.17975 -10.17876 -10.16280 -10.15679 -10.15543 Alpha occ. eigenvalues -- -1.06323 -1.04421 -0.95904 -0.93099 -0.87629 Alpha occ. eigenvalues -- -0.87199 -0.86744 -0.81006 -0.78996 -0.78394 Alpha occ. eigenvalues -- -0.76856 -0.76368 -0.75735 -0.75664 -0.71968 Alpha occ. eigenvalues -- -0.70618 -0.69623 -0.69111 -0.64518 -0.62723 Alpha occ. eigenvalues -- -0.62350 -0.61759 -0.61276 -0.60619 -0.59947 Alpha occ. eigenvalues -- -0.57057 -0.56290 -0.54509 -0.53547 -0.52866 Alpha occ. eigenvalues -- -0.50778 -0.50479 -0.48665 -0.48173 -0.47634 Alpha occ. eigenvalues -- -0.47097 -0.46671 -0.46154 -0.45720 -0.45720 Alpha occ. eigenvalues -- -0.44900 -0.44590 -0.43741 -0.43580 -0.43416 Alpha occ. eigenvalues -- -0.43118 -0.42685 -0.42590 -0.42089 -0.41544 Alpha occ. eigenvalues -- -0.40661 -0.40384 -0.38941 -0.38554 -0.37969 Alpha occ. eigenvalues -- -0.37551 -0.37485 -0.37218 -0.37030 -0.36888 Alpha occ. eigenvalues -- -0.36148 -0.35789 -0.35579 -0.35294 -0.35086 Alpha occ. eigenvalues -- -0.34340 -0.34075 -0.30022 -0.28777 -0.27282 Alpha occ. eigenvalues -- -0.27108 -0.26640 -0.26571 -0.26249 -0.26207 Alpha occ. eigenvalues -- -0.25605 -0.25210 Alpha virt. eigenvalues -- -0.04838 -0.03374 -0.02761 -0.02544 -0.02285 Alpha virt. eigenvalues -- -0.01969 -0.00473 0.00213 0.00529 0.00800 Alpha virt. eigenvalues -- 0.00812 0.01431 0.02150 0.02455 0.02530 Alpha virt. eigenvalues -- 0.02948 0.03259 0.03627 0.03737 0.04112 Alpha virt. eigenvalues -- 0.04424 0.04648 0.04729 0.05253 0.05745 Alpha virt. eigenvalues -- 0.05870 0.06125 0.06255 0.06389 0.06650 Alpha virt. eigenvalues -- 0.07250 0.07379 0.07587 0.08122 0.08190 Alpha virt. eigenvalues -- 0.08584 0.09143 0.09613 0.09702 0.10192 Alpha virt. eigenvalues -- 0.10219 0.10411 0.10738 0.10934 0.11313 Alpha virt. eigenvalues -- 0.11376 0.11522 0.11964 0.12047 0.12298 Alpha virt. eigenvalues -- 0.12645 0.12751 0.12973 0.13218 0.13486 Alpha virt. eigenvalues -- 0.13751 0.13883 0.14127 0.14492 0.14804 Alpha virt. eigenvalues -- 0.14867 0.15203 0.15502 0.15816 0.15888 Alpha virt. eigenvalues -- 0.16015 0.16150 0.16606 0.16744 0.16917 Alpha virt. eigenvalues -- 0.17101 0.17336 0.17369 0.17685 0.17773 Alpha virt. eigenvalues -- 0.18244 0.18417 0.18589 0.18685 0.19027 Alpha virt. eigenvalues -- 0.19095 0.19367 0.19410 0.19521 0.19753 Alpha virt. eigenvalues -- 0.19847 0.20315 0.20455 0.20602 0.20778 Alpha virt. eigenvalues -- 0.20895 0.21017 0.21280 0.21324 0.21416 Alpha virt. eigenvalues -- 0.21887 0.22249 0.22390 0.22582 0.22630 Alpha virt. eigenvalues -- 0.22711 0.23120 0.23183 0.23432 0.23921 Alpha virt. eigenvalues -- 0.23973 0.24137 0.24408 0.24645 0.24725 Alpha virt. eigenvalues -- 0.25087 0.25495 0.25641 0.25790 0.25958 Alpha virt. eigenvalues -- 0.26102 0.26131 0.26644 0.26891 0.27049 Alpha virt. eigenvalues -- 0.27263 0.27449 0.27514 0.27762 0.27816 Alpha virt. eigenvalues -- 0.27968 0.28220 0.28613 0.28900 0.29206 Alpha virt. eigenvalues -- 0.29250 0.29458 0.29629 0.29997 0.30474 Alpha virt. eigenvalues -- 0.30940 0.31099 0.31386 0.31709 0.31877 Alpha virt. eigenvalues -- 0.31960 0.32294 0.32668 0.32933 0.33205 Alpha virt. eigenvalues -- 0.33452 0.33709 0.33901 0.34447 0.34622 Alpha virt. eigenvalues -- 0.34862 0.35285 0.35437 0.35890 0.36059 Alpha virt. eigenvalues -- 0.36487 0.36576 0.36814 0.37733 0.37772 Alpha virt. eigenvalues -- 0.38321 0.39022 0.39496 0.39983 0.40358 Alpha virt. eigenvalues -- 0.40917 0.41300 0.41683 0.42933 0.43372 Alpha virt. eigenvalues -- 0.43502 0.43875 0.44934 0.45019 0.45449 Alpha virt. eigenvalues -- 0.45915 0.46212 0.46954 0.47044 0.47524 Alpha virt. eigenvalues -- 0.48274 0.48710 0.49124 0.49534 0.50149 Alpha virt. eigenvalues -- 0.50476 0.50729 0.50880 0.51068 0.51328 Alpha virt. eigenvalues -- 0.51518 0.51978 0.52294 0.52940 0.53095 Alpha virt. eigenvalues -- 0.53162 0.53417 0.53763 0.53888 0.54132 Alpha virt. eigenvalues -- 0.54391 0.54428 0.55156 0.55351 0.55740 Alpha virt. eigenvalues -- 0.55929 0.56495 0.56748 0.57284 0.57703 Alpha virt. eigenvalues -- 0.57825 0.58244 0.58666 0.58917 0.59395 Alpha virt. eigenvalues -- 0.60086 0.60386 0.60936 0.61471 0.61660 Alpha virt. eigenvalues -- 0.62008 0.62264 0.62622 0.62768 0.63048 Alpha virt. eigenvalues -- 0.63264 0.63903 0.63970 0.64083 0.64334 Alpha virt. eigenvalues -- 0.64563 0.64887 0.64936 0.65108 0.65220 Alpha virt. eigenvalues -- 0.65640 0.65681 0.65932 0.66365 0.66461 Alpha virt. eigenvalues -- 0.67014 0.67143 0.67654 0.67961 0.68124 Alpha virt. eigenvalues -- 0.68740 0.68941 0.69507 0.69633 0.69739 Alpha virt. eigenvalues -- 0.70021 0.70646 0.70840 0.71517 0.71904 Alpha virt. eigenvalues -- 0.71972 0.72178 0.72502 0.72922 0.73134 Alpha virt. eigenvalues -- 0.73370 0.73659 0.74490 0.74784 0.74882 Alpha virt. eigenvalues -- 0.75254 0.75340 0.76169 0.76412 0.76858 Alpha virt. eigenvalues -- 0.77200 0.77645 0.77728 0.78272 0.78447 Alpha virt. eigenvalues -- 0.78678 0.78965 0.79304 0.79456 0.79844 Alpha virt. eigenvalues -- 0.80245 0.80449 0.80525 0.80793 0.81088 Alpha virt. eigenvalues -- 0.81376 0.81489 0.81820 0.82034 0.82228 Alpha virt. eigenvalues -- 0.82622 0.82915 0.83171 0.83303 0.83597 Alpha virt. eigenvalues -- 0.84171 0.84462 0.84683 0.84953 0.85203 Alpha virt. eigenvalues -- 0.85411 0.86263 0.86423 0.86860 0.87042 Alpha virt. eigenvalues -- 0.87656 0.88303 0.88764 0.89519 0.89648 Alpha virt. eigenvalues -- 0.90535 0.91081 0.91788 0.92194 0.92823 Alpha virt. eigenvalues -- 0.93479 0.93979 0.94682 0.95440 0.95862 Alpha virt. eigenvalues -- 0.96368 0.96992 0.97765 0.98682 0.99582 Alpha virt. eigenvalues -- 0.99813 1.00584 1.00940 1.01738 1.01987 Alpha virt. eigenvalues -- 1.02579 1.02822 1.03211 1.03725 1.04569 Alpha virt. eigenvalues -- 1.05507 1.06354 1.06567 1.07506 1.07736 Alpha virt. eigenvalues -- 1.08419 1.09231 1.10160 1.10947 1.11822 Alpha virt. eigenvalues -- 1.12156 1.13100 1.13339 1.14051 1.14367 Alpha virt. eigenvalues -- 1.15105 1.15619 1.16166 1.16659 1.17499 Alpha virt. eigenvalues -- 1.18063 1.18424 1.19042 1.19485 1.19790 Alpha virt. eigenvalues -- 1.20312 1.20634 1.20800 1.21235 1.21848 Alpha virt. eigenvalues -- 1.22104 1.22511 1.22708 1.23376 1.24086 Alpha virt. eigenvalues -- 1.24583 1.24848 1.25165 1.25819 1.25935 Alpha virt. eigenvalues -- 1.26166 1.27055 1.28036 1.28202 1.28769 Alpha virt. eigenvalues -- 1.29449 1.30419 1.30681 1.31377 1.31921 Alpha virt. eigenvalues -- 1.32193 1.32433 1.32507 1.33300 1.33576 Alpha virt. eigenvalues -- 1.33819 1.34317 1.34581 1.34987 1.35524 Alpha virt. eigenvalues -- 1.35604 1.36061 1.36250 1.36358 1.36977 Alpha virt. eigenvalues -- 1.37359 1.37763 1.38428 1.38693 1.38812 Alpha virt. eigenvalues -- 1.39947 1.40192 1.40444 1.41154 1.42386 Alpha virt. eigenvalues -- 1.42785 1.43424 1.44111 1.44553 1.44929 Alpha virt. eigenvalues -- 1.45722 1.47654 1.48030 1.48141 1.48517 Alpha virt. eigenvalues -- 1.49456 1.49563 1.49985 1.50663 1.51144 Alpha virt. eigenvalues -- 1.52013 1.52065 1.52698 1.53439 1.53609 Alpha virt. eigenvalues -- 1.54284 1.55191 1.55507 1.56089 1.56198 Alpha virt. eigenvalues -- 1.56809 1.57466 1.58169 1.58426 1.58731 Alpha virt. eigenvalues -- 1.59724 1.60048 1.61408 1.61867 1.62407 Alpha virt. eigenvalues -- 1.62998 1.63557 1.63637 1.64868 1.65070 Alpha virt. eigenvalues -- 1.65762 1.66840 1.68112 1.68644 1.68850 Alpha virt. eigenvalues -- 1.69255 1.69850 1.71011 1.72415 1.74350 Alpha virt. eigenvalues -- 1.75263 1.76774 1.77388 1.78200 1.79125 Alpha virt. eigenvalues -- 1.79638 1.80359 1.81025 1.81580 1.82406 Alpha virt. eigenvalues -- 1.83524 1.83656 1.85072 1.85744 1.86583 Alpha virt. eigenvalues -- 1.87188 1.88426 1.89737 1.91010 1.91615 Alpha virt. eigenvalues -- 1.92440 1.93747 1.94078 1.94296 1.94978 Alpha virt. eigenvalues -- 1.96155 1.96521 1.97122 1.98551 1.98946 Alpha virt. eigenvalues -- 1.99725 2.00466 2.01111 2.01399 2.02185 Alpha virt. eigenvalues -- 2.02607 2.02992 2.04839 2.06781 2.07902 Alpha virt. eigenvalues -- 2.09671 2.12778 2.13851 2.15036 2.16301 Alpha virt. eigenvalues -- 2.17161 2.17927 2.18947 2.20030 2.21362 Alpha virt. eigenvalues -- 2.22907 2.24508 2.25349 2.26326 2.26733 Alpha virt. eigenvalues -- 2.26832 2.27840 2.29490 2.31140 2.31465 Alpha virt. eigenvalues -- 2.31948 2.33831 2.34110 2.34534 2.35276 Alpha virt. eigenvalues -- 2.35413 2.35896 2.36547 2.37079 2.38003 Alpha virt. eigenvalues -- 2.38203 2.38984 2.39519 2.41707 2.42543 Alpha virt. eigenvalues -- 2.43446 2.44311 2.44788 2.45945 2.47112 Alpha virt. eigenvalues -- 2.47649 2.48271 2.49883 2.51024 2.53783 Alpha virt. eigenvalues -- 2.54362 2.56612 2.59644 2.61157 2.61693 Alpha virt. eigenvalues -- 2.62762 2.63878 2.66267 2.66631 2.66770 Alpha virt. eigenvalues -- 2.66978 2.67180 2.68187 2.68284 2.69074 Alpha virt. eigenvalues -- 2.70215 2.71050 2.72145 2.72441 2.73128 Alpha virt. eigenvalues -- 2.74592 2.75091 2.75514 2.76008 2.76684 Alpha virt. eigenvalues -- 2.76856 2.77299 2.77593 2.78249 2.79211 Alpha virt. eigenvalues -- 2.80238 2.80538 2.81591 2.82281 2.83303 Alpha virt. eigenvalues -- 2.84233 2.84334 2.84807 2.85304 2.85975 Alpha virt. eigenvalues -- 2.86034 2.86700 2.87955 2.90320 2.90753 Alpha virt. eigenvalues -- 2.91097 2.91670 2.92586 2.93606 2.94036 Alpha virt. eigenvalues -- 2.95162 2.96218 2.96633 2.97542 2.98505 Alpha virt. eigenvalues -- 2.98707 2.98957 3.00429 3.01201 3.01511 Alpha virt. eigenvalues -- 3.03332 3.05418 3.06326 3.06717 3.08533 Alpha virt. eigenvalues -- 3.09073 3.10537 3.11635 3.11754 3.12382 Alpha virt. eigenvalues -- 3.12732 3.13139 3.14910 3.15547 3.16618 Alpha virt. eigenvalues -- 3.17343 3.17722 3.18136 3.19401 3.19826 Alpha virt. eigenvalues -- 3.20307 3.20934 3.22233 3.22348 3.23133 Alpha virt. eigenvalues -- 3.23800 3.24038 3.24899 3.25042 3.25856 Alpha virt. eigenvalues -- 3.26864 3.27991 3.28274 3.28559 3.29905 Alpha virt. eigenvalues -- 3.30624 3.30710 3.31616 3.31835 3.32162 Alpha virt. eigenvalues -- 3.32594 3.32904 3.33197 3.33658 3.34176 Alpha virt. eigenvalues -- 3.34545 3.35046 3.35310 3.36762 3.37030 Alpha virt. eigenvalues -- 3.37955 3.38188 3.38960 3.40398 3.41575 Alpha virt. eigenvalues -- 3.42064 3.42476 3.42611 3.42932 3.44128 Alpha virt. eigenvalues -- 3.44796 3.45297 3.45911 3.46964 3.47597 Alpha virt. eigenvalues -- 3.48205 3.49228 3.50116 3.50882 3.51066 Alpha virt. eigenvalues -- 3.51884 3.53008 3.53582 3.54387 3.54962 Alpha virt. eigenvalues -- 3.55115 3.56486 3.56747 3.57077 3.57258 Alpha virt. eigenvalues -- 3.58069 3.58379 3.58633 3.59208 3.59563 Alpha virt. eigenvalues -- 3.59816 3.59937 3.60272 3.61019 3.61225 Alpha virt. eigenvalues -- 3.61588 3.62399 3.62841 3.63107 3.63472 Alpha virt. eigenvalues -- 3.64073 3.64305 3.65105 3.65656 3.65903 Alpha virt. eigenvalues -- 3.66403 3.67154 3.67404 3.68325 3.68974 Alpha virt. eigenvalues -- 3.69133 3.70569 3.71449 3.71912 3.72448 Alpha virt. eigenvalues -- 3.73037 3.73412 3.74585 3.74641 3.75207 Alpha virt. eigenvalues -- 3.75575 3.76291 3.76581 3.77210 3.77396 Alpha virt. eigenvalues -- 3.77897 3.78693 3.79304 3.79614 3.80404 Alpha virt. eigenvalues -- 3.81468 3.82057 3.83156 3.83732 3.84509 Alpha virt. eigenvalues -- 3.85151 3.85397 3.86315 3.87048 3.87940 Alpha virt. eigenvalues -- 3.88659 3.89492 3.89950 3.90354 3.91235 Alpha virt. eigenvalues -- 3.92410 3.92966 3.93145 3.93782 3.94052 Alpha virt. eigenvalues -- 3.94967 3.95516 3.96020 3.96878 3.97004 Alpha virt. eigenvalues -- 3.98016 3.98273 3.99357 3.99762 4.01151 Alpha virt. eigenvalues -- 4.02743 4.03896 4.05465 4.06932 4.08727 Alpha virt. eigenvalues -- 4.10287 4.12265 4.13296 4.13762 4.14935 Alpha virt. eigenvalues -- 4.15789 4.17693 4.18336 4.22410 4.23109 Alpha virt. eigenvalues -- 4.23708 4.25667 4.25808 4.27230 4.29962 Alpha virt. eigenvalues -- 4.31441 4.33738 4.37813 4.39776 4.42844 Alpha virt. eigenvalues -- 4.50458 4.52769 4.53098 4.53674 4.54448 Alpha virt. eigenvalues -- 4.54758 4.59015 4.59684 4.64391 4.65544 Alpha virt. eigenvalues -- 4.65942 4.82772 4.83583 4.84664 4.85511 Alpha virt. eigenvalues -- 4.87903 4.90549 5.01663 5.03196 5.12429 Alpha virt. eigenvalues -- 5.14965 5.16571 5.20240 5.22970 5.24927 Alpha virt. eigenvalues -- 5.26645 5.28133 5.28896 5.29057 5.30944 Alpha virt. eigenvalues -- 5.31842 5.34786 5.47975 5.52025 5.58376 Alpha virt. eigenvalues -- 5.63780 5.74245 5.91998 6.10082 6.16448 Alpha virt. eigenvalues -- 6.87975 6.92763 6.95629 6.99201 7.07863 Alpha virt. eigenvalues -- 7.10367 7.31202 7.32120 7.32987 7.34491 Alpha virt. eigenvalues -- 23.69530 23.71938 23.73051 23.83222 23.94551 Alpha virt. eigenvalues -- 23.96911 23.98636 24.00200 24.00592 24.00895 Alpha virt. eigenvalues -- 24.04003 24.06116 24.06151 24.06462 24.07329 Alpha virt. eigenvalues -- 24.08163 24.09908 24.10910 24.11692 24.11832 Alpha virt. eigenvalues -- 24.12538 24.13925 24.16211 24.23478 24.27040 Alpha virt. eigenvalues -- 24.29737 35.65743 35.73936 50.08153 50.11711 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.391662 2 C -0.513459 3 H 0.150205 4 H 0.131332 5 H 0.130771 6 C -0.537780 7 H 0.140756 8 H 0.139691 9 H 0.143292 10 C -0.457855 11 H 0.130103 12 H 0.133233 13 H 0.149561 14 N -0.198690 15 C -0.074152 16 C -0.179669 17 C 0.542862 18 C 0.068172 19 C -0.291596 20 C -0.107108 21 C -0.308248 22 C -0.175388 23 H 0.124627 24 H 0.104793 25 H 0.106795 26 H 0.105785 27 H 0.114658 28 N 0.290409 29 C -0.494827 30 C 0.754794 31 C -0.480547 32 C -0.243911 33 C -0.127110 34 C -0.163965 35 C -0.116108 36 H 0.108609 37 H 0.106461 38 H 0.106924 39 H 0.109989 40 H 0.130544 41 H 0.180266 42 H 0.153233 43 C 0.120051 44 C 0.303073 45 C -0.134163 46 C -0.211195 47 C -0.087434 48 C -0.337089 49 C -0.063687 50 H 0.133369 51 H 0.110590 52 H 0.111746 53 H 0.110177 54 H 0.128948 55 O -0.474273 56 H 0.171050 57 O -0.482787 58 H 0.322511 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.391662 2 C -0.101151 6 C -0.114042 10 C -0.044958 14 N 0.123822 15 C -0.074152 16 C -0.008619 17 C 0.542862 18 C 0.182829 19 C -0.185811 20 C -0.000313 21 C -0.203455 22 C -0.050761 28 N 0.290409 29 C -0.161329 30 C 0.754794 31 C -0.350003 32 C -0.133922 33 C -0.020185 34 C -0.057504 35 C -0.007499 43 C 0.120051 44 C 0.303073 45 C -0.005215 46 C -0.101017 47 C 0.024312 48 C -0.226499 49 C 0.069682 55 O -0.474273 57 O -0.482787 Electronic spatial extent (au): = 11556.8534 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7661 Y= -2.7123 Z= 0.2198 Tot= 5.4882 Quadrupole moment (field-independent basis, Debye-Ang): XX= -170.8904 YY= -170.7735 ZZ= -167.3762 XY= 0.8685 XZ= 15.0927 YZ= -7.3546 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2103 YY= -1.0935 ZZ= 2.3038 XY= 0.8685 XZ= 15.0927 YZ= -7.3546 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -120.0876 YYY= 38.4689 ZZZ= 4.7332 XYY= 39.6571 XXY= -25.2840 XXZ= 41.3606 XZZ= -1.8430 YZZ= -32.1601 YYZ= -6.1429 XYZ= 45.5062 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6288.6479 YYYY= -5720.8707 ZZZZ= -3050.3550 XXXY= 114.4245 XXXZ= 84.4448 YYYX= -156.3575 YYYZ= -82.6602 ZZZX= 19.7069 ZZZY= 28.0986 XXYY= -2124.6546 XXZZ= -1555.7100 YYZZ= -1538.0653 XXYZ= -72.8131 YYXZ= 0.6553 ZZXY= -31.4737 N-N= 2.946837449024D+03 E-N=-8.843344654366D+03 KE= 1.262542161405D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-311+G(2d,p)\C26H28N2O2\ESSELMAN\11- Jul-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Methanol )\\C26H28O2N2 Ugi Model CREST 3\\0,1\C,-0.2670275144,0.2324260239,-0.0 311815133\C,-0.0495043002,0.5079205997,1.4637159816\H,1.0064222484,0.6 545149596,1.6857067562\H,-0.5948169734,1.4087726044,1.7536551669\H,-0. 4193339718,-0.3247882627,2.0653181479\C,-1.7602117445,0.0077954208,-0. 3017892474\H,-2.1439863246,-0.8286397436,0.2870611197\H,-2.3248479407, 0.9012516304,-0.0317993978\H,-1.9416515375,-0.2004064909,-1.3592238534 \C,0.2413636753,1.4093552285,-0.8792828759\H,0.0608090137,1.2254677854 ,-1.9408480457\H,-0.2870107937,2.3233763582,-0.599040209\H,1.308571375 2,1.5676046824,-0.7281656249\N,0.4164458452,-1.0242514322,-0.428997023 5\C,1.7283936617,-1.286118927,-0.3389434802\C,2.2073331475,-2.66730813 44,-0.864483949\C,2.4875777867,-2.6827835628,-2.3694112996\C,3.0647562 683,-3.8248361942,-2.9325336388\C,3.3882122262,-3.8689851836,-4.283385 4773\C,3.1501894298,-2.7632252792,-5.0961425074\C,2.5897149911,-1.6180 610528,-4.5425053458\C,2.2612634495,-1.5786324418,-3.1890319438\H,1.82 08922364,-0.6776595973,-2.7827602482\H,2.4012919833,-0.7498446264,-5.1 628154248\H,3.4027602355,-2.7947252885,-6.1491906967\H,3.8324215873,-4 .7653662033,-4.6996902185\H,3.2665724165,-4.690090143,-2.3121833623\N, 1.4392630625,-3.8550535329,-0.4100298404\C,2.0533993462,-4.6271604501, 0.6892936334\C,2.1868844661,-3.8583266933,1.9892707756\C,1.0547959394, -3.4105883688,2.6751961877\C,1.180344717,-2.7495973233,3.8911686566\C, 2.4417581373,-2.5287815239,4.4413270303\C,3.5740799609,-2.9729358854,3 .7675905315\C,3.444719848,-3.6335593243,2.5478474942\H,4.3315317297,-3 .9804620606,2.0287323494\H,4.5586958726,-2.8051036495,4.1875049792\H,2 .5388186428,-2.0137389305,5.3895741067\H,0.2940158019,-2.4089134813,4. 4130529934\H,0.0686467322,-3.5801695428,2.2579175154\H,1.4415747729,-5 .5083876627,0.8573647401\H,3.0386429369,-4.9721045467,0.3680672705\C,0 .2539518877,-4.1853687158,-0.9888742385\C,-0.3509957443,-5.5383610827, -0.7408942493\C,-1.6720617595,-5.6061373509,-0.2931114085\C,-2.2963940 724,-6.8383280315,-0.1387954063\C,-1.6163720197,-8.0106812746,-0.45941 73651\C,-0.3073503593,-7.9468271567,-0.928077544\C,0.3278986157,-6.716 2967663,-1.0600131067\H,1.3472220219,-6.6752028083,-1.4241821949\H,0.2 216467795,-8.8548370922,-1.1907087604\H,-2.1064873346,-8.9703339152,-0 .3481062406\H,-3.3158488472,-6.8831663799,0.2246637988\H,-2.2062513898 ,-4.692215573,-0.0644245406\O,-0.3407503208,-3.4019979547,-1.740679515 9\H,3.1748295982,-2.7720952271,-0.3744679853\O,2.5771889742,-0.5105669 057,0.1042997569\H,-0.1307748796,-1.7280632996,-0.920391275\\Version=E S64L-G16RevC.01\State=1-A\HF=-1267.9997574\RMSD=8.447e-09\RMSF=1.526e- 06\Dipole=-0.6565001,-1.9348419,0.6983129\Quadrupole=-1.6257455,4.2629 105,-2.637165,-9.6828753,-7.1264757,0.0111565\PG=C01 [X(C26H28N2O2)]\\ @ The archive entry for this job was punched. TRUST EVERYONE, BUT CUT THE CARDS. Job cpu time: 3 days 14 hours 50 minutes 48.2 seconds. Elapsed time: 0 days 5 hours 27 minutes 27.7 seconds. File lengths (MBytes): RWF= 872 Int= 0 D2E= 0 Chk= 91 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 11 01:01:39 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-1704971/269281/Gau-39966.chk" ---------------------------- C26H28O2N2 Ugi Model CREST 3 ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.2670275144,0.2324260239,-0.0311815133 C,0,-0.0495043002,0.5079205997,1.4637159816 H,0,1.0064222484,0.6545149596,1.6857067562 H,0,-0.5948169734,1.4087726044,1.7536551669 H,0,-0.4193339718,-0.3247882627,2.0653181479 C,0,-1.7602117445,0.0077954208,-0.3017892474 H,0,-2.1439863246,-0.8286397436,0.2870611197 H,0,-2.3248479407,0.9012516304,-0.0317993978 H,0,-1.9416515375,-0.2004064909,-1.3592238534 C,0,0.2413636753,1.4093552285,-0.8792828759 H,0,0.0608090137,1.2254677854,-1.9408480457 H,0,-0.2870107937,2.3233763582,-0.599040209 H,0,1.3085713752,1.5676046824,-0.7281656249 N,0,0.4164458452,-1.0242514322,-0.4289970235 C,0,1.7283936617,-1.286118927,-0.3389434802 C,0,2.2073331475,-2.6673081344,-0.864483949 C,0,2.4875777867,-2.6827835628,-2.3694112996 C,0,3.0647562683,-3.8248361942,-2.9325336388 C,0,3.3882122262,-3.8689851836,-4.2833854773 C,0,3.1501894298,-2.7632252792,-5.0961425074 C,0,2.5897149911,-1.6180610528,-4.5425053458 C,0,2.2612634495,-1.5786324418,-3.1890319438 H,0,1.8208922364,-0.6776595973,-2.7827602482 H,0,2.4012919833,-0.7498446264,-5.1628154248 H,0,3.4027602355,-2.7947252885,-6.1491906967 H,0,3.8324215873,-4.7653662033,-4.6996902185 H,0,3.2665724165,-4.690090143,-2.3121833623 N,0,1.4392630625,-3.8550535329,-0.4100298404 C,0,2.0533993462,-4.6271604501,0.6892936334 C,0,2.1868844661,-3.8583266933,1.9892707756 C,0,1.0547959394,-3.4105883688,2.6751961877 C,0,1.180344717,-2.7495973233,3.8911686566 C,0,2.4417581373,-2.5287815239,4.4413270303 C,0,3.5740799609,-2.9729358854,3.7675905315 C,0,3.444719848,-3.6335593243,2.5478474942 H,0,4.3315317297,-3.9804620606,2.0287323494 H,0,4.5586958726,-2.8051036495,4.1875049792 H,0,2.5388186428,-2.0137389305,5.3895741067 H,0,0.2940158019,-2.4089134813,4.4130529934 H,0,0.0686467322,-3.5801695428,2.2579175154 H,0,1.4415747729,-5.5083876627,0.8573647401 H,0,3.0386429369,-4.9721045467,0.3680672705 C,0,0.2539518877,-4.1853687158,-0.9888742385 C,0,-0.3509957443,-5.5383610827,-0.7408942493 C,0,-1.6720617595,-5.6061373509,-0.2931114085 C,0,-2.2963940724,-6.8383280315,-0.1387954063 C,0,-1.6163720197,-8.0106812746,-0.4594173651 C,0,-0.3073503593,-7.9468271567,-0.928077544 C,0,0.3278986157,-6.7162967663,-1.0600131067 H,0,1.3472220219,-6.6752028083,-1.4241821949 H,0,0.2216467795,-8.8548370922,-1.1907087604 H,0,-2.1064873346,-8.9703339152,-0.3481062406 H,0,-3.3158488472,-6.8831663799,0.2246637988 H,0,-2.2062513898,-4.692215573,-0.0644245406 O,0,-0.3407503208,-3.4019979547,-1.7406795159 H,0,3.1748295982,-2.7720952271,-0.3744679853 O,0,2.5771889742,-0.5105669057,0.1042997569 H,0,-0.1307748796,-1.7280632996,-0.920391275 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5356 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.534 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5372 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.4848 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0889 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0922 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0918 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0925 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0909 calculate D2E/DX2 analytically ! ! R10 R(6,9) 1.0929 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0924 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.0923 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.0894 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.3409 calculate D2E/DX2 analytically ! ! R15 R(14,58) 1.018 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.5535 calculate D2E/DX2 analytically ! ! R17 R(15,57) 1.2322 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.5309 calculate D2E/DX2 analytically ! ! R19 R(16,28) 1.4857 calculate D2E/DX2 analytically ! ! R20 R(16,56) 1.0896 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.398 calculate D2E/DX2 analytically ! ! R22 R(17,22) 1.3936 calculate D2E/DX2 analytically ! ! R23 R(18,19) 1.3897 calculate D2E/DX2 analytically ! ! R24 R(18,27) 1.0836 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.3928 calculate D2E/DX2 analytically ! ! R26 R(19,26) 1.0836 calculate D2E/DX2 analytically ! ! R27 R(20,21) 1.39 calculate D2E/DX2 analytically ! ! R28 R(20,25) 1.0834 calculate D2E/DX2 analytically ! ! R29 R(21,22) 1.3933 calculate D2E/DX2 analytically ! ! R30 R(21,24) 1.0836 calculate D2E/DX2 analytically ! ! R31 R(22,23) 1.082 calculate D2E/DX2 analytically ! ! R32 R(28,29) 1.4771 calculate D2E/DX2 analytically ! ! R33 R(28,43) 1.3598 calculate D2E/DX2 analytically ! ! R34 R(29,30) 1.5162 calculate D2E/DX2 analytically ! ! R35 R(29,41) 1.0859 calculate D2E/DX2 analytically ! ! R36 R(29,42) 1.0922 calculate D2E/DX2 analytically ! ! R37 R(30,31) 1.3974 calculate D2E/DX2 analytically ! ! R38 R(30,35) 1.3945 calculate D2E/DX2 analytically ! ! R39 R(31,32) 1.3897 calculate D2E/DX2 analytically ! ! R40 R(31,40) 1.0841 calculate D2E/DX2 analytically ! ! R41 R(32,33) 1.3938 calculate D2E/DX2 analytically ! ! R42 R(32,39) 1.0835 calculate D2E/DX2 analytically ! ! R43 R(33,34) 1.3904 calculate D2E/DX2 analytically ! ! R44 R(33,38) 1.0834 calculate D2E/DX2 analytically ! ! R45 R(34,35) 1.3932 calculate D2E/DX2 analytically ! ! R46 R(34,37) 1.0835 calculate D2E/DX2 analytically ! ! R47 R(35,36) 1.0846 calculate D2E/DX2 analytically ! ! R48 R(43,44) 1.5027 calculate D2E/DX2 analytically ! ! R49 R(43,55) 1.238 calculate D2E/DX2 analytically ! ! R50 R(44,45) 1.3965 calculate D2E/DX2 analytically ! ! R51 R(44,49) 1.3965 calculate D2E/DX2 analytically ! ! R52 R(45,46) 1.3899 calculate D2E/DX2 analytically ! ! R53 R(45,54) 1.083 calculate D2E/DX2 analytically ! ! R54 R(46,47) 1.3927 calculate D2E/DX2 analytically ! ! R55 R(46,53) 1.0832 calculate D2E/DX2 analytically ! ! R56 R(47,48) 1.3919 calculate D2E/DX2 analytically ! ! R57 R(47,52) 1.0833 calculate D2E/DX2 analytically ! ! R58 R(48,49) 1.3911 calculate D2E/DX2 analytically ! ! R59 R(48,51) 1.0832 calculate D2E/DX2 analytically ! ! R60 R(49,50) 1.0832 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.6265 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 110.665 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 110.3327 calculate D2E/DX2 analytically ! ! A4 A(6,1,10) 109.6766 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 106.0727 calculate D2E/DX2 analytically ! ! A6 A(10,1,14) 110.362 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.0992 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 109.6137 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 110.5851 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.6016 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.5906 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 108.2798 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 111.0352 calculate D2E/DX2 analytically ! ! A14 A(1,6,8) 109.8908 calculate D2E/DX2 analytically ! ! A15 A(1,6,9) 111.1105 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 108.1695 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.5008 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 108.0332 calculate D2E/DX2 analytically ! ! A19 A(1,10,11) 110.6469 calculate D2E/DX2 analytically ! ! A20 A(1,10,12) 109.8245 calculate D2E/DX2 analytically ! ! A21 A(1,10,13) 111.019 calculate D2E/DX2 analytically ! ! A22 A(11,10,12) 108.0727 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 108.7335 calculate D2E/DX2 analytically ! ! A24 A(12,10,13) 108.4648 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 126.7046 calculate D2E/DX2 analytically ! ! A26 A(1,14,58) 117.8429 calculate D2E/DX2 analytically ! ! A27 A(15,14,58) 115.0471 calculate D2E/DX2 analytically ! ! A28 A(14,15,16) 116.9091 calculate D2E/DX2 analytically ! ! A29 A(14,15,57) 125.1148 calculate D2E/DX2 analytically ! ! A30 A(16,15,57) 117.9636 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 113.4528 calculate D2E/DX2 analytically ! ! A32 A(15,16,28) 116.6114 calculate D2E/DX2 analytically ! ! A33 A(15,16,56) 101.9539 calculate D2E/DX2 analytically ! ! A34 A(17,16,28) 112.7845 calculate D2E/DX2 analytically ! ! A35 A(17,16,56) 106.176 calculate D2E/DX2 analytically ! ! A36 A(28,16,56) 104.1587 calculate D2E/DX2 analytically ! ! A37 A(16,17,18) 118.6723 calculate D2E/DX2 analytically ! ! A38 A(16,17,22) 122.7123 calculate D2E/DX2 analytically ! ! A39 A(18,17,22) 118.5139 calculate D2E/DX2 analytically ! ! A40 A(17,18,19) 120.9014 calculate D2E/DX2 analytically ! ! A41 A(17,18,27) 119.9059 calculate D2E/DX2 analytically ! ! A42 A(19,18,27) 119.1927 calculate D2E/DX2 analytically ! ! A43 A(18,19,20) 120.1465 calculate D2E/DX2 analytically ! ! A44 A(18,19,26) 119.679 calculate D2E/DX2 analytically ! ! A45 A(20,19,26) 120.1734 calculate D2E/DX2 analytically ! ! A46 A(19,20,21) 119.3771 calculate D2E/DX2 analytically ! ! A47 A(19,20,25) 120.2834 calculate D2E/DX2 analytically ! ! A48 A(21,20,25) 120.3391 calculate D2E/DX2 analytically ! ! A49 A(20,21,22) 120.3502 calculate D2E/DX2 analytically ! ! A50 A(20,21,24) 120.1482 calculate D2E/DX2 analytically ! ! A51 A(22,21,24) 119.5011 calculate D2E/DX2 analytically ! ! A52 A(17,22,21) 120.7044 calculate D2E/DX2 analytically ! ! A53 A(17,22,23) 120.3313 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 118.9633 calculate D2E/DX2 analytically ! ! A55 A(16,28,29) 115.5062 calculate D2E/DX2 analytically ! ! A56 A(16,28,43) 120.9725 calculate D2E/DX2 analytically ! ! A57 A(29,28,43) 123.5212 calculate D2E/DX2 analytically ! ! A58 A(28,29,30) 114.1831 calculate D2E/DX2 analytically ! ! A59 A(28,29,41) 107.7663 calculate D2E/DX2 analytically ! ! A60 A(28,29,42) 108.739 calculate D2E/DX2 analytically ! ! A61 A(30,29,41) 109.1723 calculate D2E/DX2 analytically ! ! A62 A(30,29,42) 109.4449 calculate D2E/DX2 analytically ! ! A63 A(41,29,42) 107.3065 calculate D2E/DX2 analytically ! ! A64 A(29,30,31) 120.7988 calculate D2E/DX2 analytically ! ! A65 A(29,30,35) 120.3029 calculate D2E/DX2 analytically ! ! A66 A(31,30,35) 118.8484 calculate D2E/DX2 analytically ! ! A67 A(30,31,32) 120.5788 calculate D2E/DX2 analytically ! ! A68 A(30,31,40) 119.8601 calculate D2E/DX2 analytically ! ! A69 A(32,31,40) 119.5611 calculate D2E/DX2 analytically ! ! A70 A(31,32,33) 120.1656 calculate D2E/DX2 analytically ! ! A71 A(31,32,39) 119.8081 calculate D2E/DX2 analytically ! ! A72 A(33,32,39) 120.026 calculate D2E/DX2 analytically ! ! A73 A(32,33,34) 119.6798 calculate D2E/DX2 analytically ! ! A74 A(32,33,38) 120.1231 calculate D2E/DX2 analytically ! ! A75 A(34,33,38) 120.1971 calculate D2E/DX2 analytically ! ! A76 A(33,34,35) 120.0054 calculate D2E/DX2 analytically ! ! A77 A(33,34,37) 120.1835 calculate D2E/DX2 analytically ! ! A78 A(35,34,37) 119.811 calculate D2E/DX2 analytically ! ! A79 A(30,35,34) 120.7218 calculate D2E/DX2 analytically ! ! A80 A(30,35,36) 119.6206 calculate D2E/DX2 analytically ! ! A81 A(34,35,36) 119.6571 calculate D2E/DX2 analytically ! ! A82 A(28,43,44) 119.9589 calculate D2E/DX2 analytically ! ! A83 A(28,43,55) 121.5696 calculate D2E/DX2 analytically ! ! A84 A(44,43,55) 118.4623 calculate D2E/DX2 analytically ! ! A85 A(43,44,45) 118.5179 calculate D2E/DX2 analytically ! ! A86 A(43,44,49) 121.7383 calculate D2E/DX2 analytically ! ! A87 A(45,44,49) 119.4849 calculate D2E/DX2 analytically ! ! A88 A(44,45,46) 120.2339 calculate D2E/DX2 analytically ! ! A89 A(44,45,54) 119.5604 calculate D2E/DX2 analytically ! ! A90 A(46,45,54) 120.2055 calculate D2E/DX2 analytically ! ! A91 A(45,46,47) 120.0904 calculate D2E/DX2 analytically ! ! A92 A(45,46,53) 119.7808 calculate D2E/DX2 analytically ! ! A93 A(47,46,53) 120.1273 calculate D2E/DX2 analytically ! ! A94 A(46,47,48) 119.8752 calculate D2E/DX2 analytically ! ! A95 A(46,47,52) 120.0752 calculate D2E/DX2 analytically ! ! A96 A(48,47,52) 120.0491 calculate D2E/DX2 analytically ! ! A97 A(47,48,49) 120.132 calculate D2E/DX2 analytically ! ! A98 A(47,48,51) 120.1649 calculate D2E/DX2 analytically ! ! A99 A(49,48,51) 119.7031 calculate D2E/DX2 analytically ! ! A100 A(44,49,48) 120.1625 calculate D2E/DX2 analytically ! ! A101 A(44,49,50) 120.1516 calculate D2E/DX2 analytically ! ! A102 A(48,49,50) 119.6808 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 179.0407 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -60.9284 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 58.3811 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) -59.8574 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,4) 60.1736 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,5) 179.483 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) 62.5783 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,4) -177.3907 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,5) -58.0812 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) -58.5913 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,8) 61.0409 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,9) -179.4488 calculate D2E/DX2 analytically ! ! D13 D(10,1,6,7) 179.7118 calculate D2E/DX2 analytically ! ! D14 D(10,1,6,8) -60.6559 calculate D2E/DX2 analytically ! ! D15 D(10,1,6,9) 58.8543 calculate D2E/DX2 analytically ! ! D16 D(14,1,6,7) 60.5296 calculate D2E/DX2 analytically ! ! D17 D(14,1,6,8) -179.8382 calculate D2E/DX2 analytically ! ! D18 D(14,1,6,9) -60.3279 calculate D2E/DX2 analytically ! ! D19 D(2,1,10,11) -178.3988 calculate D2E/DX2 analytically ! ! D20 D(2,1,10,12) -59.1736 calculate D2E/DX2 analytically ! ! D21 D(2,1,10,13) 60.7733 calculate D2E/DX2 analytically ! ! D22 D(6,1,10,11) -57.3265 calculate D2E/DX2 analytically ! ! D23 D(6,1,10,12) 61.8987 calculate D2E/DX2 analytically ! ! D24 D(6,1,10,13) -178.1544 calculate D2E/DX2 analytically ! ! D25 D(14,1,10,11) 59.1827 calculate D2E/DX2 analytically ! ! D26 D(14,1,10,12) 178.4079 calculate D2E/DX2 analytically ! ! D27 D(14,1,10,13) -61.6453 calculate D2E/DX2 analytically ! ! D28 D(2,1,14,15) -59.9348 calculate D2E/DX2 analytically ! ! D29 D(2,1,14,58) 127.7702 calculate D2E/DX2 analytically ! ! D30 D(6,1,14,15) -178.5904 calculate D2E/DX2 analytically ! ! D31 D(6,1,14,58) 9.1146 calculate D2E/DX2 analytically ! ! D32 D(10,1,14,15) 62.6787 calculate D2E/DX2 analytically ! ! D33 D(10,1,14,58) -109.6163 calculate D2E/DX2 analytically ! ! D34 D(1,14,15,16) -178.1698 calculate D2E/DX2 analytically ! ! D35 D(1,14,15,57) 0.5148 calculate D2E/DX2 analytically ! ! D36 D(58,14,15,16) -5.6889 calculate D2E/DX2 analytically ! ! D37 D(58,14,15,57) 172.9957 calculate D2E/DX2 analytically ! ! D38 D(14,15,16,17) 85.4387 calculate D2E/DX2 analytically ! ! D39 D(14,15,16,28) -48.1529 calculate D2E/DX2 analytically ! ! D40 D(14,15,16,56) -160.842 calculate D2E/DX2 analytically ! ! D41 D(57,15,16,17) -93.3431 calculate D2E/DX2 analytically ! ! D42 D(57,15,16,28) 133.0653 calculate D2E/DX2 analytically ! ! D43 D(57,15,16,56) 20.3762 calculate D2E/DX2 analytically ! ! D44 D(15,16,17,18) 172.997 calculate D2E/DX2 analytically ! ! D45 D(15,16,17,22) -3.2836 calculate D2E/DX2 analytically ! ! D46 D(28,16,17,18) -51.6191 calculate D2E/DX2 analytically ! ! D47 D(28,16,17,22) 132.1003 calculate D2E/DX2 analytically ! ! D48 D(56,16,17,18) 61.8399 calculate D2E/DX2 analytically ! ! D49 D(56,16,17,22) -114.4408 calculate D2E/DX2 analytically ! ! D50 D(15,16,28,29) -100.5879 calculate D2E/DX2 analytically ! ! D51 D(15,16,28,43) 79.5319 calculate D2E/DX2 analytically ! ! D52 D(17,16,28,29) 125.5223 calculate D2E/DX2 analytically ! ! D53 D(17,16,28,43) -54.3579 calculate D2E/DX2 analytically ! ! D54 D(56,16,28,29) 10.8391 calculate D2E/DX2 analytically ! ! D55 D(56,16,28,43) -169.0411 calculate D2E/DX2 analytically ! ! D56 D(16,17,18,19) -177.4034 calculate D2E/DX2 analytically ! ! D57 D(16,17,18,27) 2.4992 calculate D2E/DX2 analytically ! ! D58 D(22,17,18,19) -0.9646 calculate D2E/DX2 analytically ! ! D59 D(22,17,18,27) 178.938 calculate D2E/DX2 analytically ! ! D60 D(16,17,22,21) 176.9775 calculate D2E/DX2 analytically ! ! D61 D(16,17,22,23) -3.3937 calculate D2E/DX2 analytically ! ! D62 D(18,17,22,21) 0.6913 calculate D2E/DX2 analytically ! ! D63 D(18,17,22,23) -179.68 calculate D2E/DX2 analytically ! ! D64 D(17,18,19,20) 0.5683 calculate D2E/DX2 analytically ! ! D65 D(17,18,19,26) -179.8343 calculate D2E/DX2 analytically ! ! D66 D(27,18,19,20) -179.3349 calculate D2E/DX2 analytically ! ! D67 D(27,18,19,26) 0.2625 calculate D2E/DX2 analytically ! ! D68 D(18,19,20,21) 0.1175 calculate D2E/DX2 analytically ! ! D69 D(18,19,20,25) 179.914 calculate D2E/DX2 analytically ! ! D70 D(26,19,20,21) -179.4779 calculate D2E/DX2 analytically ! ! D71 D(26,19,20,25) 0.3186 calculate D2E/DX2 analytically ! ! D72 D(19,20,21,22) -0.3878 calculate D2E/DX2 analytically ! ! D73 D(19,20,21,24) 179.8612 calculate D2E/DX2 analytically ! ! D74 D(25,20,21,22) 179.8159 calculate D2E/DX2 analytically ! ! D75 D(25,20,21,24) 0.0648 calculate D2E/DX2 analytically ! ! D76 D(20,21,22,17) -0.023 calculate D2E/DX2 analytically ! ! D77 D(20,21,22,23) -179.6568 calculate D2E/DX2 analytically ! ! D78 D(24,21,22,17) 179.7296 calculate D2E/DX2 analytically ! ! D79 D(24,21,22,23) 0.0958 calculate D2E/DX2 analytically ! ! D80 D(16,28,29,30) 63.681 calculate D2E/DX2 analytically ! ! D81 D(16,28,29,41) -174.858 calculate D2E/DX2 analytically ! ! D82 D(16,28,29,42) -58.8458 calculate D2E/DX2 analytically ! ! D83 D(43,28,29,30) -116.4422 calculate D2E/DX2 analytically ! ! D84 D(43,28,29,41) 5.0188 calculate D2E/DX2 analytically ! ! D85 D(43,28,29,42) 121.031 calculate D2E/DX2 analytically ! ! D86 D(16,28,43,44) 166.2132 calculate D2E/DX2 analytically ! ! D87 D(16,28,43,55) -12.6693 calculate D2E/DX2 analytically ! ! D88 D(29,28,43,44) -13.6571 calculate D2E/DX2 analytically ! ! D89 D(29,28,43,55) 167.4604 calculate D2E/DX2 analytically ! ! D90 D(28,29,30,31) 63.5719 calculate D2E/DX2 analytically ! ! D91 D(28,29,30,35) -119.0284 calculate D2E/DX2 analytically ! ! D92 D(41,29,30,31) -57.1097 calculate D2E/DX2 analytically ! ! D93 D(41,29,30,35) 120.29 calculate D2E/DX2 analytically ! ! D94 D(42,29,30,31) -174.2874 calculate D2E/DX2 analytically ! ! D95 D(42,29,30,35) 3.1123 calculate D2E/DX2 analytically ! ! D96 D(29,30,31,32) 177.6078 calculate D2E/DX2 analytically ! ! D97 D(29,30,31,40) -2.3147 calculate D2E/DX2 analytically ! ! D98 D(35,30,31,32) 0.1709 calculate D2E/DX2 analytically ! ! D99 D(35,30,31,40) -179.7515 calculate D2E/DX2 analytically ! ! D100 D(29,30,35,34) -177.5291 calculate D2E/DX2 analytically ! ! D101 D(29,30,35,36) 2.2241 calculate D2E/DX2 analytically ! ! D102 D(31,30,35,34) -0.0792 calculate D2E/DX2 analytically ! ! D103 D(31,30,35,36) 179.674 calculate D2E/DX2 analytically ! ! D104 D(30,31,32,33) -0.1358 calculate D2E/DX2 analytically ! ! D105 D(30,31,32,39) -179.9183 calculate D2E/DX2 analytically ! ! D106 D(40,31,32,33) 179.7869 calculate D2E/DX2 analytically ! ! D107 D(40,31,32,39) 0.0044 calculate D2E/DX2 analytically ! ! D108 D(31,32,33,34) 0.0062 calculate D2E/DX2 analytically ! ! D109 D(31,32,33,38) -179.9748 calculate D2E/DX2 analytically ! ! D110 D(39,32,33,34) 179.7883 calculate D2E/DX2 analytically ! ! D111 D(39,32,33,38) -0.1927 calculate D2E/DX2 analytically ! ! D112 D(32,33,34,35) 0.085 calculate D2E/DX2 analytically ! ! D113 D(32,33,34,37) 179.9621 calculate D2E/DX2 analytically ! ! D114 D(38,33,34,35) -179.934 calculate D2E/DX2 analytically ! ! D115 D(38,33,34,37) -0.0569 calculate D2E/DX2 analytically ! ! D116 D(33,34,35,30) -0.0481 calculate D2E/DX2 analytically ! ! D117 D(33,34,35,36) -179.8012 calculate D2E/DX2 analytically ! ! D118 D(37,34,35,30) -179.9256 calculate D2E/DX2 analytically ! ! D119 D(37,34,35,36) 0.3212 calculate D2E/DX2 analytically ! ! D120 D(28,43,44,45) 127.3114 calculate D2E/DX2 analytically ! ! D121 D(28,43,44,49) -58.5649 calculate D2E/DX2 analytically ! ! D122 D(55,43,44,45) -53.7716 calculate D2E/DX2 analytically ! ! D123 D(55,43,44,49) 120.3521 calculate D2E/DX2 analytically ! ! D124 D(43,44,45,46) 175.6451 calculate D2E/DX2 analytically ! ! D125 D(43,44,45,54) -4.5086 calculate D2E/DX2 analytically ! ! D126 D(49,44,45,46) 1.3858 calculate D2E/DX2 analytically ! ! D127 D(49,44,45,54) -178.768 calculate D2E/DX2 analytically ! ! D128 D(43,44,49,48) -174.2719 calculate D2E/DX2 analytically ! ! D129 D(43,44,49,50) 4.9017 calculate D2E/DX2 analytically ! ! D130 D(45,44,49,48) -0.2036 calculate D2E/DX2 analytically ! ! D131 D(45,44,49,50) 178.97 calculate D2E/DX2 analytically ! ! D132 D(44,45,46,47) -1.4603 calculate D2E/DX2 analytically ! ! D133 D(44,45,46,53) 178.9887 calculate D2E/DX2 analytically ! ! D134 D(54,45,46,47) 178.6945 calculate D2E/DX2 analytically ! ! D135 D(54,45,46,53) -0.8566 calculate D2E/DX2 analytically ! ! D136 D(45,46,47,48) 0.3447 calculate D2E/DX2 analytically ! ! D137 D(45,46,47,52) -179.4103 calculate D2E/DX2 analytically ! ! D138 D(53,46,47,48) 179.8942 calculate D2E/DX2 analytically ! ! D139 D(53,46,47,52) 0.1393 calculate D2E/DX2 analytically ! ! D140 D(46,47,48,49) 0.8371 calculate D2E/DX2 analytically ! ! D141 D(46,47,48,51) -179.2263 calculate D2E/DX2 analytically ! ! D142 D(52,47,48,49) -179.4078 calculate D2E/DX2 analytically ! ! D143 D(52,47,48,51) 0.5288 calculate D2E/DX2 analytically ! ! D144 D(47,48,49,44) -0.9058 calculate D2E/DX2 analytically ! ! D145 D(47,48,49,50) 179.9167 calculate D2E/DX2 analytically ! ! D146 D(51,48,49,44) 179.1573 calculate D2E/DX2 analytically ! ! D147 D(51,48,49,50) -0.0202 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 Stoichiometry C26H28N2O2 Framework group C1[X(C26H28N2O2)] Deg. of freedom 168 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 2.933124 -0.005676 2.059882 2 6 0 3.512635 -1.393877 1.751664 3 1 0 3.925869 -1.431445 0.744898 4 1 0 4.307932 -1.625496 2.463578 5 1 0 2.740221 -2.160511 1.839715 6 6 0 2.339900 0.002542 3.474556 7 1 0 1.558556 -0.754259 3.576555 8 1 0 3.120273 -0.213554 4.205509 9 1 0 1.911114 0.978412 3.715922 10 6 0 4.022067 1.073586 1.948990 11 1 0 3.616050 2.057224 2.195854 12 1 0 4.831993 0.855927 2.648843 13 1 0 4.436288 1.108717 0.942015 14 7 0 1.807845 0.299392 1.140474 15 6 0 1.862327 0.368617 -0.197483 16 6 0 0.549692 0.749569 -0.935809 17 6 0 0.327522 2.260426 -1.043219 18 6 0 -0.740871 2.728186 -1.814103 19 6 0 -0.953442 4.090625 -1.987155 20 6 0 -0.091100 5.013280 -1.399781 21 6 0 0.982265 4.557749 -0.643194 22 6 0 1.189677 3.191302 -0.466762 23 1 0 2.029050 2.861650 0.131167 24 1 0 1.662209 5.264519 -0.182498 25 1 0 -0.253920 6.075855 -1.534383 26 1 0 -1.789359 4.431339 -2.586560 27 1 0 -1.415012 2.023816 -2.286994 28 7 0 -0.677320 0.014753 -0.533709 29 6 0 -1.085513 -1.082491 -1.434409 30 6 0 -0.086383 -2.219679 -1.520472 31 6 0 0.215821 -2.993153 -0.396640 32 6 0 1.094773 -4.065360 -0.491905 33 6 0 1.683203 -4.382072 -1.715033 34 6 0 1.386666 -3.619949 -2.839569 35 6 0 0.506551 -2.544571 -2.740124 36 1 0 0.276748 -1.955902 -3.621553 37 1 0 1.839929 -3.858526 -3.794346 38 1 0 2.368048 -5.218395 -1.788609 39 1 0 1.319215 -4.657584 0.387245 40 1 0 -0.238985 -2.757640 0.558899 41 1 0 -2.035378 -1.468624 -1.076923 42 1 0 -1.256327 -0.672289 -2.432124 43 6 0 -1.359080 0.354675 0.592696 44 6 0 -2.745472 -0.178367 0.820349 45 6 0 -3.021840 -0.823546 2.027694 46 6 0 -4.313435 -1.250038 2.313676 47 6 0 -5.344818 -1.008474 1.409499 48 6 0 -5.078602 -0.345264 0.215121 49 6 0 -3.782188 0.060733 -0.084261 50 1 0 -3.583023 0.575137 -1.016490 51 1 0 -5.879477 -0.143840 -0.485824 52 1 0 -6.353178 -1.332538 1.636942 53 1 0 -4.516346 -1.764321 3.245202 54 1 0 -2.222514 -0.991686 2.738831 55 8 0 -0.873644 1.116741 1.438957 56 1 0 0.750323 0.399557 -1.947928 57 8 0 2.872488 0.176873 -0.876606 58 1 0 0.924394 0.593885 1.551642 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1558372 0.1450788 0.1099305 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 1038 symmetry adapted cartesian basis functions of A symmetry. There are 978 symmetry adapted basis functions of A symmetry. 978 basis functions, 1484 primitive gaussians, 1038 cartesian basis functions 107 alpha electrons 107 beta electrons nuclear repulsion energy 2946.8374490241 Hartrees. NAtoms= 58 NActive= 58 NUniq= 58 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= 58. 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 978 RedAO= T EigKep= 1.31D-06 NBF= 978 NBsUse= 972 1.00D-06 EigRej= 9.99D-07 NBFU= 972 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269281/Gau-39966.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= 47712432. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2823 1379. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 4.87D-13 for 3344 3312. Error on total polarization charges = 0.02370 SCF Done: E(RB3LYP) = -1267.99975744 A.U. after 1 cycles NFock= 1 Conv=0.58D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 972 NBasis= 978 NAE= 107 NBE= 107 NFC= 0 NFV= 0 NROrb= 972 NOA= 107 NOB= 107 NVA= 865 NVB= 865 **** Warning!!: The largest alpha MO coefficient is 0.11024176D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 59 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= 32.6130, EpsInf= 1.7657) 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=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) 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 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 9.26D-14 1.00D-09 XBig12= 3.35D+02 4.19D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 9.26D-14 1.00D-09 XBig12= 7.53D+01 1.07D+00. 174 vectors produced by pass 2 Test12= 9.26D-14 1.00D-09 XBig12= 5.97D-01 4.69D-02. 174 vectors produced by pass 3 Test12= 9.26D-14 1.00D-09 XBig12= 2.37D-03 2.76D-03. 174 vectors produced by pass 4 Test12= 9.26D-14 1.00D-09 XBig12= 5.35D-06 1.26D-04. 162 vectors produced by pass 5 Test12= 9.26D-14 1.00D-09 XBig12= 8.48D-09 5.37D-06. 47 vectors produced by pass 6 Test12= 9.26D-14 1.00D-09 XBig12= 1.28D-11 2.80D-07. 3 vectors produced by pass 7 Test12= 9.26D-14 1.00D-09 XBig12= 1.55D-14 9.59D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 1082 with 177 vectors. Isotropic polarizability for W= 0.000000 439.03 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.11186 -19.09633 -14.36868 -14.33363 -10.29462 Alpha occ. eigenvalues -- -10.27936 -10.23716 -10.22448 -10.22327 -10.20042 Alpha occ. eigenvalues -- -10.19744 -10.19238 -10.19076 -10.18911 -10.18660 Alpha occ. eigenvalues -- -10.18597 -10.18550 -10.18190 -10.18159 -10.18108 Alpha occ. eigenvalues -- -10.18105 -10.18081 -10.18042 -10.18034 -10.18013 Alpha occ. eigenvalues -- -10.17975 -10.17876 -10.16280 -10.15679 -10.15543 Alpha occ. eigenvalues -- -1.06323 -1.04421 -0.95904 -0.93099 -0.87629 Alpha occ. eigenvalues -- -0.87199 -0.86744 -0.81006 -0.78996 -0.78394 Alpha occ. eigenvalues -- -0.76856 -0.76368 -0.75735 -0.75664 -0.71968 Alpha occ. eigenvalues -- -0.70618 -0.69623 -0.69111 -0.64518 -0.62723 Alpha occ. eigenvalues -- -0.62350 -0.61759 -0.61276 -0.60619 -0.59947 Alpha occ. eigenvalues -- -0.57057 -0.56290 -0.54509 -0.53547 -0.52865 Alpha occ. eigenvalues -- -0.50778 -0.50479 -0.48665 -0.48173 -0.47634 Alpha occ. eigenvalues -- -0.47097 -0.46671 -0.46154 -0.45720 -0.45720 Alpha occ. eigenvalues -- -0.44900 -0.44590 -0.43741 -0.43580 -0.43416 Alpha occ. eigenvalues -- -0.43118 -0.42685 -0.42590 -0.42089 -0.41544 Alpha occ. eigenvalues -- -0.40661 -0.40384 -0.38941 -0.38554 -0.37969 Alpha occ. eigenvalues -- -0.37551 -0.37485 -0.37218 -0.37030 -0.36888 Alpha occ. eigenvalues -- -0.36148 -0.35789 -0.35579 -0.35294 -0.35086 Alpha occ. eigenvalues -- -0.34340 -0.34075 -0.30022 -0.28777 -0.27282 Alpha occ. eigenvalues -- -0.27108 -0.26640 -0.26571 -0.26249 -0.26207 Alpha occ. eigenvalues -- -0.25605 -0.25210 Alpha virt. eigenvalues -- -0.04838 -0.03374 -0.02761 -0.02544 -0.02285 Alpha virt. eigenvalues -- -0.01969 -0.00473 0.00213 0.00529 0.00800 Alpha virt. eigenvalues -- 0.00812 0.01431 0.02150 0.02455 0.02530 Alpha virt. eigenvalues -- 0.02948 0.03259 0.03627 0.03737 0.04112 Alpha virt. eigenvalues -- 0.04424 0.04648 0.04729 0.05253 0.05745 Alpha virt. eigenvalues -- 0.05870 0.06125 0.06255 0.06389 0.06650 Alpha virt. eigenvalues -- 0.07250 0.07379 0.07587 0.08122 0.08190 Alpha virt. eigenvalues -- 0.08584 0.09143 0.09613 0.09702 0.10192 Alpha virt. eigenvalues -- 0.10219 0.10411 0.10738 0.10934 0.11313 Alpha virt. eigenvalues -- 0.11376 0.11522 0.11964 0.12047 0.12298 Alpha virt. eigenvalues -- 0.12645 0.12751 0.12973 0.13218 0.13486 Alpha virt. eigenvalues -- 0.13751 0.13883 0.14127 0.14492 0.14804 Alpha virt. eigenvalues -- 0.14867 0.15203 0.15502 0.15816 0.15888 Alpha virt. eigenvalues -- 0.16015 0.16150 0.16606 0.16744 0.16917 Alpha virt. eigenvalues -- 0.17101 0.17336 0.17369 0.17685 0.17773 Alpha virt. eigenvalues -- 0.18244 0.18417 0.18589 0.18685 0.19027 Alpha virt. eigenvalues -- 0.19095 0.19367 0.19410 0.19521 0.19753 Alpha virt. eigenvalues -- 0.19847 0.20315 0.20455 0.20602 0.20778 Alpha virt. eigenvalues -- 0.20895 0.21017 0.21280 0.21324 0.21416 Alpha virt. eigenvalues -- 0.21887 0.22249 0.22390 0.22582 0.22630 Alpha virt. eigenvalues -- 0.22711 0.23120 0.23183 0.23432 0.23921 Alpha virt. eigenvalues -- 0.23973 0.24137 0.24408 0.24645 0.24725 Alpha virt. eigenvalues -- 0.25087 0.25495 0.25641 0.25790 0.25958 Alpha virt. eigenvalues -- 0.26102 0.26131 0.26644 0.26891 0.27049 Alpha virt. eigenvalues -- 0.27263 0.27449 0.27514 0.27762 0.27816 Alpha virt. eigenvalues -- 0.27968 0.28220 0.28613 0.28900 0.29206 Alpha virt. eigenvalues -- 0.29250 0.29458 0.29629 0.29997 0.30474 Alpha virt. eigenvalues -- 0.30940 0.31099 0.31386 0.31709 0.31877 Alpha virt. eigenvalues -- 0.31960 0.32294 0.32668 0.32933 0.33205 Alpha virt. eigenvalues -- 0.33452 0.33709 0.33901 0.34447 0.34622 Alpha virt. eigenvalues -- 0.34862 0.35285 0.35437 0.35890 0.36059 Alpha virt. eigenvalues -- 0.36487 0.36576 0.36814 0.37733 0.37772 Alpha virt. eigenvalues -- 0.38321 0.39022 0.39496 0.39983 0.40358 Alpha virt. eigenvalues -- 0.40917 0.41300 0.41683 0.42933 0.43372 Alpha virt. eigenvalues -- 0.43502 0.43875 0.44934 0.45019 0.45449 Alpha virt. eigenvalues -- 0.45915 0.46212 0.46954 0.47044 0.47524 Alpha virt. eigenvalues -- 0.48274 0.48710 0.49124 0.49534 0.50149 Alpha virt. eigenvalues -- 0.50476 0.50729 0.50880 0.51068 0.51328 Alpha virt. eigenvalues -- 0.51518 0.51978 0.52294 0.52940 0.53095 Alpha virt. eigenvalues -- 0.53162 0.53417 0.53763 0.53888 0.54132 Alpha virt. eigenvalues -- 0.54391 0.54428 0.55156 0.55351 0.55740 Alpha virt. eigenvalues -- 0.55929 0.56495 0.56748 0.57284 0.57703 Alpha virt. eigenvalues -- 0.57825 0.58244 0.58666 0.58917 0.59395 Alpha virt. eigenvalues -- 0.60086 0.60386 0.60936 0.61471 0.61660 Alpha virt. eigenvalues -- 0.62008 0.62264 0.62622 0.62768 0.63048 Alpha virt. eigenvalues -- 0.63264 0.63903 0.63970 0.64083 0.64334 Alpha virt. eigenvalues -- 0.64563 0.64887 0.64936 0.65108 0.65220 Alpha virt. eigenvalues -- 0.65640 0.65681 0.65932 0.66365 0.66461 Alpha virt. eigenvalues -- 0.67014 0.67143 0.67654 0.67961 0.68124 Alpha virt. eigenvalues -- 0.68740 0.68941 0.69508 0.69633 0.69739 Alpha virt. eigenvalues -- 0.70021 0.70646 0.70840 0.71517 0.71904 Alpha virt. eigenvalues -- 0.71972 0.72178 0.72502 0.72922 0.73134 Alpha virt. eigenvalues -- 0.73370 0.73659 0.74490 0.74784 0.74882 Alpha virt. eigenvalues -- 0.75254 0.75340 0.76169 0.76412 0.76858 Alpha virt. eigenvalues -- 0.77200 0.77645 0.77728 0.78272 0.78447 Alpha virt. eigenvalues -- 0.78678 0.78965 0.79304 0.79456 0.79844 Alpha virt. eigenvalues -- 0.80245 0.80449 0.80525 0.80793 0.81088 Alpha virt. eigenvalues -- 0.81376 0.81489 0.81820 0.82034 0.82228 Alpha virt. eigenvalues -- 0.82622 0.82915 0.83171 0.83303 0.83597 Alpha virt. eigenvalues -- 0.84171 0.84462 0.84683 0.84953 0.85203 Alpha virt. eigenvalues -- 0.85411 0.86263 0.86423 0.86860 0.87042 Alpha virt. eigenvalues -- 0.87656 0.88303 0.88764 0.89519 0.89648 Alpha virt. eigenvalues -- 0.90535 0.91081 0.91788 0.92194 0.92823 Alpha virt. eigenvalues -- 0.93479 0.93979 0.94682 0.95440 0.95862 Alpha virt. eigenvalues -- 0.96368 0.96992 0.97765 0.98682 0.99582 Alpha virt. eigenvalues -- 0.99813 1.00584 1.00940 1.01738 1.01987 Alpha virt. eigenvalues -- 1.02579 1.02822 1.03211 1.03725 1.04569 Alpha virt. eigenvalues -- 1.05507 1.06354 1.06567 1.07506 1.07736 Alpha virt. eigenvalues -- 1.08419 1.09231 1.10160 1.10947 1.11822 Alpha virt. eigenvalues -- 1.12156 1.13100 1.13339 1.14051 1.14367 Alpha virt. eigenvalues -- 1.15105 1.15619 1.16166 1.16659 1.17499 Alpha virt. eigenvalues -- 1.18063 1.18424 1.19042 1.19485 1.19790 Alpha virt. eigenvalues -- 1.20312 1.20634 1.20800 1.21235 1.21848 Alpha virt. eigenvalues -- 1.22104 1.22511 1.22708 1.23376 1.24086 Alpha virt. eigenvalues -- 1.24583 1.24848 1.25165 1.25819 1.25935 Alpha virt. eigenvalues -- 1.26166 1.27055 1.28036 1.28202 1.28769 Alpha virt. eigenvalues -- 1.29449 1.30419 1.30681 1.31377 1.31921 Alpha virt. eigenvalues -- 1.32193 1.32433 1.32507 1.33300 1.33576 Alpha virt. eigenvalues -- 1.33819 1.34317 1.34581 1.34987 1.35524 Alpha virt. eigenvalues -- 1.35604 1.36061 1.36250 1.36358 1.36977 Alpha virt. eigenvalues -- 1.37359 1.37763 1.38428 1.38693 1.38812 Alpha virt. eigenvalues -- 1.39947 1.40192 1.40444 1.41154 1.42386 Alpha virt. eigenvalues -- 1.42785 1.43424 1.44111 1.44553 1.44929 Alpha virt. eigenvalues -- 1.45722 1.47654 1.48030 1.48141 1.48517 Alpha virt. eigenvalues -- 1.49456 1.49563 1.49985 1.50663 1.51144 Alpha virt. eigenvalues -- 1.52013 1.52065 1.52698 1.53439 1.53609 Alpha virt. eigenvalues -- 1.54284 1.55191 1.55507 1.56089 1.56198 Alpha virt. eigenvalues -- 1.56809 1.57466 1.58169 1.58426 1.58731 Alpha virt. eigenvalues -- 1.59724 1.60048 1.61408 1.61867 1.62407 Alpha virt. eigenvalues -- 1.62998 1.63557 1.63637 1.64868 1.65070 Alpha virt. eigenvalues -- 1.65762 1.66840 1.68112 1.68644 1.68850 Alpha virt. eigenvalues -- 1.69255 1.69850 1.71011 1.72415 1.74350 Alpha virt. eigenvalues -- 1.75263 1.76774 1.77388 1.78200 1.79125 Alpha virt. eigenvalues -- 1.79638 1.80359 1.81025 1.81580 1.82406 Alpha virt. eigenvalues -- 1.83524 1.83656 1.85072 1.85744 1.86583 Alpha virt. eigenvalues -- 1.87188 1.88426 1.89737 1.91010 1.91615 Alpha virt. eigenvalues -- 1.92440 1.93747 1.94078 1.94296 1.94978 Alpha virt. eigenvalues -- 1.96155 1.96521 1.97122 1.98551 1.98946 Alpha virt. eigenvalues -- 1.99725 2.00466 2.01111 2.01399 2.02185 Alpha virt. eigenvalues -- 2.02607 2.02992 2.04839 2.06781 2.07902 Alpha virt. eigenvalues -- 2.09671 2.12778 2.13851 2.15036 2.16301 Alpha virt. eigenvalues -- 2.17161 2.17927 2.18947 2.20030 2.21362 Alpha virt. eigenvalues -- 2.22907 2.24508 2.25349 2.26326 2.26733 Alpha virt. eigenvalues -- 2.26832 2.27840 2.29490 2.31140 2.31465 Alpha virt. eigenvalues -- 2.31948 2.33831 2.34110 2.34534 2.35276 Alpha virt. eigenvalues -- 2.35413 2.35896 2.36547 2.37079 2.38003 Alpha virt. eigenvalues -- 2.38203 2.38984 2.39519 2.41707 2.42543 Alpha virt. eigenvalues -- 2.43446 2.44311 2.44788 2.45945 2.47112 Alpha virt. eigenvalues -- 2.47649 2.48271 2.49883 2.51024 2.53783 Alpha virt. eigenvalues -- 2.54362 2.56612 2.59644 2.61157 2.61693 Alpha virt. eigenvalues -- 2.62762 2.63878 2.66267 2.66631 2.66770 Alpha virt. eigenvalues -- 2.66978 2.67180 2.68187 2.68284 2.69074 Alpha virt. eigenvalues -- 2.70215 2.71050 2.72145 2.72441 2.73128 Alpha virt. eigenvalues -- 2.74592 2.75091 2.75514 2.76008 2.76684 Alpha virt. eigenvalues -- 2.76856 2.77299 2.77593 2.78249 2.79211 Alpha virt. eigenvalues -- 2.80238 2.80538 2.81591 2.82281 2.83303 Alpha virt. eigenvalues -- 2.84233 2.84334 2.84807 2.85304 2.85975 Alpha virt. eigenvalues -- 2.86034 2.86700 2.87955 2.90320 2.90753 Alpha virt. eigenvalues -- 2.91097 2.91670 2.92586 2.93606 2.94036 Alpha virt. eigenvalues -- 2.95162 2.96218 2.96633 2.97542 2.98505 Alpha virt. eigenvalues -- 2.98707 2.98957 3.00429 3.01201 3.01511 Alpha virt. eigenvalues -- 3.03332 3.05418 3.06326 3.06717 3.08533 Alpha virt. eigenvalues -- 3.09073 3.10537 3.11635 3.11754 3.12382 Alpha virt. eigenvalues -- 3.12732 3.13139 3.14910 3.15547 3.16618 Alpha virt. eigenvalues -- 3.17343 3.17722 3.18136 3.19401 3.19826 Alpha virt. eigenvalues -- 3.20307 3.20934 3.22233 3.22348 3.23133 Alpha virt. eigenvalues -- 3.23800 3.24038 3.24899 3.25042 3.25856 Alpha virt. eigenvalues -- 3.26864 3.27991 3.28274 3.28559 3.29905 Alpha virt. eigenvalues -- 3.30624 3.30710 3.31616 3.31835 3.32162 Alpha virt. eigenvalues -- 3.32594 3.32904 3.33197 3.33658 3.34176 Alpha virt. eigenvalues -- 3.34545 3.35046 3.35310 3.36762 3.37030 Alpha virt. eigenvalues -- 3.37955 3.38188 3.38960 3.40398 3.41575 Alpha virt. eigenvalues -- 3.42064 3.42476 3.42611 3.42932 3.44128 Alpha virt. eigenvalues -- 3.44796 3.45297 3.45911 3.46964 3.47597 Alpha virt. eigenvalues -- 3.48205 3.49228 3.50116 3.50882 3.51066 Alpha virt. eigenvalues -- 3.51884 3.53008 3.53582 3.54387 3.54962 Alpha virt. eigenvalues -- 3.55115 3.56486 3.56747 3.57077 3.57258 Alpha virt. eigenvalues -- 3.58069 3.58379 3.58633 3.59208 3.59563 Alpha virt. eigenvalues -- 3.59816 3.59937 3.60272 3.61019 3.61225 Alpha virt. eigenvalues -- 3.61588 3.62399 3.62841 3.63107 3.63472 Alpha virt. eigenvalues -- 3.64073 3.64305 3.65105 3.65656 3.65903 Alpha virt. eigenvalues -- 3.66403 3.67154 3.67404 3.68325 3.68974 Alpha virt. eigenvalues -- 3.69133 3.70569 3.71449 3.71912 3.72448 Alpha virt. eigenvalues -- 3.73037 3.73412 3.74585 3.74641 3.75207 Alpha virt. eigenvalues -- 3.75575 3.76291 3.76581 3.77210 3.77396 Alpha virt. eigenvalues -- 3.77897 3.78693 3.79304 3.79614 3.80404 Alpha virt. eigenvalues -- 3.81468 3.82057 3.83156 3.83732 3.84509 Alpha virt. eigenvalues -- 3.85151 3.85397 3.86315 3.87048 3.87940 Alpha virt. eigenvalues -- 3.88659 3.89492 3.89950 3.90354 3.91235 Alpha virt. eigenvalues -- 3.92410 3.92966 3.93145 3.93782 3.94052 Alpha virt. eigenvalues -- 3.94967 3.95516 3.96020 3.96878 3.97004 Alpha virt. eigenvalues -- 3.98016 3.98273 3.99357 3.99762 4.01151 Alpha virt. eigenvalues -- 4.02743 4.03896 4.05465 4.06932 4.08727 Alpha virt. eigenvalues -- 4.10287 4.12265 4.13296 4.13762 4.14935 Alpha virt. eigenvalues -- 4.15789 4.17693 4.18336 4.22410 4.23109 Alpha virt. eigenvalues -- 4.23708 4.25667 4.25808 4.27230 4.29962 Alpha virt. eigenvalues -- 4.31441 4.33738 4.37813 4.39776 4.42844 Alpha virt. eigenvalues -- 4.50458 4.52769 4.53098 4.53674 4.54448 Alpha virt. eigenvalues -- 4.54758 4.59015 4.59684 4.64391 4.65544 Alpha virt. eigenvalues -- 4.65942 4.82772 4.83583 4.84664 4.85511 Alpha virt. eigenvalues -- 4.87903 4.90549 5.01663 5.03196 5.12429 Alpha virt. eigenvalues -- 5.14965 5.16571 5.20240 5.22970 5.24928 Alpha virt. eigenvalues -- 5.26645 5.28133 5.28896 5.29057 5.30944 Alpha virt. eigenvalues -- 5.31842 5.34786 5.47975 5.52025 5.58376 Alpha virt. eigenvalues -- 5.63780 5.74245 5.91998 6.10082 6.16448 Alpha virt. eigenvalues -- 6.87975 6.92763 6.95629 6.99201 7.07863 Alpha virt. eigenvalues -- 7.10367 7.31202 7.32120 7.32987 7.34491 Alpha virt. eigenvalues -- 23.69530 23.71938 23.73051 23.83222 23.94551 Alpha virt. eigenvalues -- 23.96911 23.98636 24.00200 24.00592 24.00895 Alpha virt. eigenvalues -- 24.04003 24.06116 24.06151 24.06462 24.07329 Alpha virt. eigenvalues -- 24.08163 24.09908 24.10910 24.11692 24.11832 Alpha virt. eigenvalues -- 24.12538 24.13925 24.16211 24.23478 24.27040 Alpha virt. eigenvalues -- 24.29737 35.65743 35.73936 50.08153 50.11711 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.391662 2 C -0.513459 3 H 0.150205 4 H 0.131332 5 H 0.130771 6 C -0.537780 7 H 0.140756 8 H 0.139691 9 H 0.143292 10 C -0.457855 11 H 0.130103 12 H 0.133233 13 H 0.149561 14 N -0.198690 15 C -0.074152 16 C -0.179668 17 C 0.542863 18 C 0.068172 19 C -0.291596 20 C -0.107109 21 C -0.308248 22 C -0.175388 23 H 0.124627 24 H 0.104793 25 H 0.106795 26 H 0.105785 27 H 0.114657 28 N 0.290410 29 C -0.494827 30 C 0.754793 31 C -0.480547 32 C -0.243911 33 C -0.127110 34 C -0.163965 35 C -0.116108 36 H 0.108609 37 H 0.106461 38 H 0.106924 39 H 0.109989 40 H 0.130544 41 H 0.180265 42 H 0.153233 43 C 0.120050 44 C 0.303073 45 C -0.134163 46 C -0.211194 47 C -0.087434 48 C -0.337089 49 C -0.063688 50 H 0.133369 51 H 0.110590 52 H 0.111746 53 H 0.110178 54 H 0.128948 55 O -0.474273 56 H 0.171049 57 O -0.482788 58 H 0.322511 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.391662 2 C -0.101151 6 C -0.114042 10 C -0.044958 14 N 0.123821 15 C -0.074152 16 C -0.008619 17 C 0.542863 18 C 0.182829 19 C -0.185811 20 C -0.000314 21 C -0.203455 22 C -0.050761 28 N 0.290410 29 C -0.161329 30 C 0.754793 31 C -0.350003 32 C -0.133923 33 C -0.020185 34 C -0.057504 35 C -0.007499 43 C 0.120050 44 C 0.303073 45 C -0.005215 46 C -0.101017 47 C 0.024312 48 C -0.226499 49 C 0.069681 55 O -0.474273 57 O -0.482788 APT charges: 1 1 C 0.599132 2 C -0.016952 3 H 0.020516 4 H -0.019154 5 H -0.017477 6 C 0.032269 7 H -0.020928 8 H -0.010495 9 H -0.020620 10 C -0.022683 11 H -0.023306 12 H -0.019490 13 H 0.016263 14 N -1.053836 15 C 1.311239 16 C 0.426285 17 C 0.048306 18 C -0.091148 19 C -0.038737 20 C -0.060725 21 C -0.020356 22 C -0.097866 23 H 0.071148 24 H 0.037778 25 H 0.042177 26 H 0.037079 27 H 0.055140 28 N -1.092258 29 C 0.523253 30 C -0.032468 31 C -0.081972 32 C -0.037158 33 C -0.048355 34 C -0.035602 35 C -0.070547 36 H 0.047909 37 H 0.038778 38 H 0.043551 39 H 0.039825 40 H 0.055506 41 H 0.003467 42 H -0.043416 43 C 1.604440 44 C -0.140837 45 C -0.035746 46 C -0.059356 47 C -0.017427 48 C -0.062614 49 C -0.056957 50 H 0.064559 51 H 0.042924 52 H 0.047360 53 H 0.043207 54 H 0.067622 55 O -1.271276 56 H -0.016294 57 O -1.090269 58 H 0.406592 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.599132 2 C -0.033067 6 C -0.019774 10 C -0.049216 14 N -0.647244 15 C 1.311239 16 C 0.409991 17 C 0.048306 18 C -0.036008 19 C -0.001658 20 C -0.018548 21 C 0.017421 22 C -0.026718 28 N -1.092258 29 C 0.483303 30 C -0.032468 31 C -0.026466 32 C 0.002667 33 C -0.004804 34 C 0.003176 35 C -0.022638 43 C 1.604440 44 C -0.140837 45 C 0.031877 46 C -0.016148 47 C 0.029933 48 C -0.019690 49 C 0.007602 55 O -1.271276 57 O -1.090269 Electronic spatial extent (au): = 11556.8535 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7661 Y= -2.7123 Z= 0.2198 Tot= 5.4882 Quadrupole moment (field-independent basis, Debye-Ang): XX= -170.8904 YY= -170.7736 ZZ= -167.3763 XY= 0.8685 XZ= 15.0927 YZ= -7.3546 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2103 YY= -1.0935 ZZ= 2.3038 XY= 0.8685 XZ= 15.0927 YZ= -7.3546 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -120.0877 YYY= 38.4685 ZZZ= 4.7333 XYY= 39.6571 XXY= -25.2841 XXZ= 41.3607 XZZ= -1.8430 YZZ= -32.1602 YYZ= -6.1427 XYZ= 45.5062 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6288.6472 YYYY= -5720.8736 ZZZZ= -3050.3551 XXXY= 114.4247 XXXZ= 84.4447 YYYX= -156.3573 YYYZ= -82.6595 ZZZX= 19.7069 ZZZY= 28.0987 XXYY= -2124.6547 XXZZ= -1555.7099 YYZZ= -1538.0656 XXYZ= -72.8132 YYXZ= 0.6552 ZZXY= -31.4737 N-N= 2.946837449024D+03 E-N=-8.843344632493D+03 KE= 1.262542157556D+03 Exact polarizability: 453.775 -17.855 432.400 3.478 -19.848 430.906 Approx polarizability: 503.269 -19.227 475.546 10.681 -21.225 510.245 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 --- -5.8274 -3.7191 -0.0001 0.0002 0.0006 5.1231 Low frequencies --- 17.8837 23.0667 26.6507 Diagonal vibrational polarizability: 77.1024404 139.5245558 51.8948702 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 -- 17.7974 22.7994 26.6078 Red. masses -- 4.2329 4.2843 4.9280 Frc consts -- 0.0008 0.0013 0.0021 IR Inten -- 0.2190 0.2342 0.0795 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.07 0.04 0.02 -0.04 0.02 -0.02 0.02 2 6 -0.12 -0.00 0.17 0.03 0.02 -0.02 0.07 0.00 -0.00 3 1 -0.12 -0.09 0.17 0.01 -0.01 -0.03 0.07 0.04 -0.00 4 1 -0.13 0.00 0.18 0.05 0.03 -0.03 0.07 0.02 -0.00 5 1 -0.16 0.04 0.22 0.03 0.02 0.02 0.10 -0.03 -0.02 6 6 -0.06 0.17 0.07 0.07 0.06 -0.03 0.01 -0.07 0.02 7 1 -0.10 0.21 0.11 0.07 0.06 0.01 0.04 -0.11 0.01 8 1 -0.08 0.17 0.09 0.08 0.07 -0.04 0.02 -0.06 0.02 9 1 -0.01 0.20 0.00 0.08 0.06 -0.04 -0.03 -0.10 0.04 10 6 0.00 -0.02 0.01 0.04 0.02 -0.09 -0.03 0.02 0.04 11 1 0.05 0.02 -0.06 0.05 0.03 -0.10 -0.06 -0.00 0.06 12 1 -0.01 -0.01 0.04 0.05 0.03 -0.09 -0.02 0.03 0.04 13 1 0.02 -0.10 0.01 0.02 -0.01 -0.09 -0.03 0.05 0.04 14 7 -0.03 0.04 0.05 0.02 0.00 -0.02 0.00 -0.05 0.03 15 6 -0.01 -0.03 0.04 0.00 -0.02 -0.03 0.00 -0.03 0.03 16 6 0.00 -0.02 0.02 -0.01 -0.01 -0.00 -0.01 -0.06 0.03 17 6 0.02 -0.02 -0.01 -0.02 -0.01 0.03 -0.02 -0.07 -0.00 18 6 -0.03 -0.01 0.07 -0.13 0.00 0.20 -0.00 -0.09 -0.05 19 6 -0.00 -0.01 0.04 -0.15 0.01 0.24 -0.02 -0.10 -0.08 20 6 0.08 -0.02 -0.07 -0.04 -0.00 0.11 -0.06 -0.08 -0.06 21 6 0.13 -0.03 -0.14 0.07 -0.02 -0.06 -0.08 -0.05 -0.01 22 6 0.10 -0.03 -0.11 0.08 -0.02 -0.10 -0.06 -0.04 0.02 23 1 0.15 -0.03 -0.18 0.17 -0.03 -0.23 -0.08 -0.02 0.05 24 1 0.19 -0.03 -0.23 0.15 -0.03 -0.17 -0.11 -0.03 0.00 25 1 0.10 -0.02 -0.09 -0.05 -0.00 0.14 -0.07 -0.08 -0.08 26 1 -0.04 -0.01 0.10 -0.24 0.02 0.37 -0.00 -0.12 -0.11 27 1 -0.09 -0.01 0.15 -0.22 0.01 0.31 0.02 -0.11 -0.06 28 7 -0.01 -0.01 0.01 0.00 -0.02 0.00 -0.00 -0.06 0.06 29 6 -0.02 0.00 0.01 0.01 -0.04 0.01 -0.02 -0.07 0.07 30 6 -0.01 0.02 -0.04 0.02 -0.03 0.02 0.03 -0.02 -0.00 31 6 0.05 0.01 -0.06 0.03 -0.01 0.03 0.11 -0.04 -0.04 32 6 0.07 0.03 -0.11 0.04 -0.00 0.05 0.16 0.01 -0.10 33 6 0.02 0.05 -0.13 0.04 -0.01 0.05 0.14 0.08 -0.13 34 6 -0.04 0.05 -0.12 0.03 -0.03 0.04 0.05 0.10 -0.10 35 6 -0.06 0.03 -0.07 0.02 -0.04 0.03 -0.00 0.05 -0.03 36 1 -0.10 0.04 -0.05 0.02 -0.05 0.02 -0.07 0.06 -0.01 37 1 -0.08 0.06 -0.14 0.04 -0.04 0.05 0.03 0.15 -0.12 38 1 0.03 0.06 -0.17 0.05 -0.01 0.06 0.18 0.12 -0.18 39 1 0.12 0.03 -0.12 0.04 0.01 0.06 0.23 0.00 -0.13 40 1 0.09 0.00 -0.04 0.02 -0.00 0.03 0.13 -0.09 -0.01 41 1 -0.00 -0.02 0.03 0.01 -0.04 0.01 0.02 -0.11 0.14 42 1 -0.06 0.01 0.02 0.00 -0.05 0.01 -0.10 -0.07 0.09 43 6 -0.01 0.01 0.00 0.00 -0.03 0.01 -0.00 -0.02 0.05 44 6 -0.00 -0.01 0.02 -0.02 0.00 -0.03 -0.03 0.03 0.04 45 6 0.02 -0.03 0.02 -0.07 0.01 -0.04 -0.08 0.11 0.06 46 6 0.03 -0.05 0.03 -0.09 0.04 -0.08 -0.11 0.18 0.05 47 6 0.02 -0.06 0.05 -0.06 0.08 -0.10 -0.08 0.18 0.02 48 6 -0.01 -0.04 0.05 -0.00 0.08 -0.09 -0.02 0.11 -0.01 49 6 -0.02 -0.02 0.03 0.02 0.04 -0.05 0.01 0.03 -0.00 50 1 -0.04 -0.01 0.04 0.06 0.04 -0.05 0.05 -0.02 -0.02 51 1 -0.02 -0.05 0.06 0.02 0.11 -0.12 0.01 0.11 -0.04 52 1 0.03 -0.08 0.06 -0.07 0.11 -0.13 -0.10 0.25 0.01 53 1 0.06 -0.06 0.03 -0.13 0.05 -0.09 -0.16 0.24 0.07 54 1 0.04 -0.02 0.00 -0.09 -0.02 -0.02 -0.11 0.11 0.09 55 8 -0.03 0.03 -0.01 0.01 -0.05 0.02 0.01 -0.03 0.04 56 1 0.01 -0.04 0.02 -0.02 0.01 -0.01 -0.02 -0.08 0.04 57 8 -0.02 -0.10 0.06 -0.01 -0.03 -0.04 0.00 0.00 0.02 58 1 -0.03 0.07 0.02 0.03 0.00 -0.01 0.00 -0.06 0.03 4 5 6 A A A Frequencies -- 30.1038 32.7493 41.3845 Red. masses -- 3.9096 3.3477 3.8641 Frc consts -- 0.0021 0.0021 0.0039 IR Inten -- 0.9869 0.2110 0.2018 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.02 0.01 0.03 0.04 0.03 0.02 0.02 2 6 -0.00 0.03 0.09 0.16 0.11 -0.03 -0.00 0.00 0.02 3 1 -0.04 -0.05 0.08 0.22 0.23 -0.01 -0.01 -0.01 0.02 4 1 0.01 0.05 0.08 0.13 0.14 -0.00 -0.00 -0.01 0.02 5 1 -0.03 0.06 0.16 0.22 0.03 -0.14 -0.02 0.02 0.03 6 6 0.09 0.18 0.03 -0.04 -0.12 0.02 0.04 0.04 0.02 7 1 0.06 0.22 0.10 0.04 -0.22 -0.05 0.03 0.06 0.04 8 1 0.09 0.19 0.02 -0.04 -0.08 0.03 0.05 0.03 0.02 9 1 0.13 0.21 -0.02 -0.15 -0.19 0.07 0.06 0.05 0.02 10 6 0.09 0.02 -0.07 -0.10 0.15 0.14 0.04 -0.01 -0.01 11 1 0.13 0.05 -0.13 -0.21 0.09 0.20 0.06 0.00 -0.02 12 1 0.10 0.03 -0.08 -0.09 0.18 0.14 0.05 -0.01 -0.01 13 1 0.07 -0.05 -0.09 -0.08 0.26 0.15 0.04 -0.02 -0.01 14 7 0.04 0.05 0.02 0.00 -0.01 0.03 0.02 0.02 0.02 15 6 0.03 0.00 0.02 0.02 0.02 0.03 0.01 0.01 0.02 16 6 0.02 -0.01 0.02 0.02 -0.01 0.02 0.01 -0.01 0.02 17 6 0.00 -0.01 0.03 0.01 -0.01 -0.00 -0.01 -0.01 -0.01 18 6 0.05 -0.03 -0.05 -0.02 -0.02 0.04 -0.02 -0.05 -0.02 19 6 0.02 -0.03 -0.04 -0.02 -0.02 0.02 -0.03 -0.05 -0.05 20 6 -0.06 -0.02 0.05 0.02 -0.01 -0.04 -0.04 -0.03 -0.08 21 6 -0.11 0.00 0.12 0.05 -0.00 -0.08 -0.04 0.00 -0.07 22 6 -0.08 0.01 0.11 0.05 -0.00 -0.06 -0.02 0.01 -0.03 23 1 -0.12 0.02 0.18 0.07 0.01 -0.10 -0.01 0.03 -0.03 24 1 -0.17 0.02 0.19 0.07 0.00 -0.13 -0.04 0.02 -0.09 25 1 -0.08 -0.02 0.06 0.02 -0.01 -0.06 -0.05 -0.03 -0.11 26 1 0.06 -0.05 -0.10 -0.04 -0.03 0.05 -0.04 -0.08 -0.06 27 1 0.11 -0.04 -0.12 -0.05 -0.02 0.08 -0.01 -0.07 0.00 28 7 0.03 -0.02 0.02 0.02 -0.00 0.02 0.01 -0.01 0.03 29 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.02 30 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 -0.00 0.01 31 6 0.07 0.03 0.00 0.02 0.01 -0.00 -0.14 -0.12 -0.03 32 6 0.03 0.01 -0.02 -0.02 -0.01 -0.02 -0.14 -0.11 -0.05 33 6 -0.08 -0.07 -0.05 -0.09 -0.06 -0.04 -0.01 0.01 -0.02 34 6 -0.15 -0.11 -0.06 -0.12 -0.08 -0.05 0.11 0.12 0.03 35 6 -0.11 -0.08 -0.04 -0.09 -0.05 -0.03 0.10 0.11 0.04 36 1 -0.16 -0.11 -0.05 -0.11 -0.07 -0.03 0.19 0.19 0.07 37 1 -0.23 -0.17 -0.09 -0.18 -0.12 -0.06 0.21 0.21 0.05 38 1 -0.11 -0.09 -0.07 -0.12 -0.08 -0.05 -0.01 0.01 -0.03 39 1 0.09 0.04 -0.01 0.01 0.00 -0.02 -0.24 -0.20 -0.08 40 1 0.15 0.09 0.03 0.07 0.05 0.01 -0.24 -0.21 -0.06 41 1 0.01 0.01 -0.01 -0.00 0.02 -0.00 -0.01 0.02 0.03 42 1 0.03 0.02 0.01 0.01 0.02 0.01 -0.01 0.02 0.03 43 6 0.02 -0.02 0.02 0.01 -0.00 0.01 0.02 -0.01 0.03 44 6 0.01 -0.01 -0.01 0.01 -0.00 0.00 0.01 -0.00 0.02 45 6 -0.02 -0.06 -0.05 0.01 -0.06 -0.03 0.02 -0.13 -0.05 46 6 -0.03 -0.05 -0.08 0.01 -0.06 -0.04 0.01 -0.12 -0.07 47 6 -0.02 0.03 -0.07 0.01 -0.01 -0.02 -0.00 0.02 -0.02 48 6 0.01 0.08 -0.04 0.01 0.05 0.01 -0.01 0.16 0.05 49 6 0.02 0.06 -0.01 0.01 0.05 0.02 0.00 0.14 0.07 50 1 0.04 0.10 0.02 0.01 0.09 0.04 0.01 0.24 0.12 51 1 0.02 0.14 -0.03 0.00 0.09 0.02 -0.01 0.27 0.09 52 1 -0.03 0.04 -0.10 0.01 -0.01 -0.03 -0.01 0.03 -0.04 53 1 -0.05 -0.09 -0.11 0.01 -0.11 -0.07 0.01 -0.23 -0.13 54 1 -0.03 -0.12 -0.05 0.02 -0.10 -0.04 0.03 -0.25 -0.09 55 8 0.02 -0.04 0.04 0.01 -0.00 0.01 0.02 -0.02 0.04 56 1 0.02 -0.00 0.02 0.03 -0.02 0.02 0.01 -0.02 0.03 57 8 0.02 -0.03 0.01 0.04 0.07 0.04 0.01 0.01 0.02 58 1 0.04 0.04 0.02 -0.00 -0.02 0.02 0.02 0.01 0.03 7 8 9 A A A Frequencies -- 46.1376 51.3419 62.5763 Red. masses -- 4.2176 4.3139 4.6329 Frc consts -- 0.0053 0.0067 0.0107 IR Inten -- 0.5316 1.6480 0.8065 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.03 0.03 0.08 -0.04 0.08 -0.02 -0.00 2 6 -0.04 -0.08 -0.06 0.15 0.12 0.00 0.03 -0.03 -0.06 3 1 -0.08 -0.07 -0.08 0.16 0.13 0.01 -0.04 -0.02 -0.09 4 1 -0.02 -0.09 -0.09 0.16 0.21 0.02 0.08 -0.05 -0.12 5 1 -0.05 -0.07 -0.04 0.21 0.06 0.01 0.03 -0.01 -0.02 6 6 0.00 -0.09 -0.02 0.06 0.08 -0.02 0.17 -0.03 0.03 7 1 -0.01 -0.07 -0.03 0.13 0.01 0.03 0.15 -0.01 0.06 8 1 0.01 -0.12 -0.04 0.09 0.19 -0.03 0.20 -0.06 -0.02 9 1 0.03 -0.08 0.00 -0.03 0.05 -0.05 0.21 -0.02 0.07 10 6 0.01 -0.09 -0.02 -0.07 0.17 -0.10 0.10 -0.04 -0.05 11 1 0.03 -0.09 -0.01 -0.15 0.14 -0.10 0.13 -0.04 -0.02 12 1 0.01 -0.12 -0.03 -0.03 0.26 -0.13 0.13 -0.07 -0.09 13 1 0.00 -0.08 -0.02 -0.12 0.19 -0.12 0.05 -0.04 -0.07 14 7 -0.02 -0.03 -0.01 -0.02 -0.04 -0.02 0.03 0.02 0.06 15 6 -0.03 -0.01 -0.01 -0.05 -0.08 -0.02 -0.01 0.05 0.06 16 6 -0.03 0.00 0.00 -0.04 -0.04 -0.01 -0.03 0.03 0.08 17 6 -0.01 0.01 -0.01 0.02 -0.03 0.02 -0.02 0.03 0.04 18 6 0.00 0.01 -0.03 0.07 0.03 -0.02 -0.01 0.01 0.02 19 6 0.03 0.01 -0.05 0.15 0.04 -0.01 0.04 0.01 -0.08 20 6 0.05 0.01 -0.06 0.17 -0.01 0.04 0.08 0.02 -0.15 21 6 0.03 -0.00 -0.04 0.11 -0.07 0.09 0.05 0.03 -0.11 22 6 -0.00 -0.00 -0.02 0.03 -0.08 0.08 0.00 0.04 -0.01 23 1 -0.01 -0.01 -0.00 -0.01 -0.13 0.11 -0.01 0.05 0.01 24 1 0.04 -0.01 -0.05 0.12 -0.11 0.13 0.08 0.04 -0.16 25 1 0.07 0.01 -0.09 0.22 0.00 0.05 0.12 0.01 -0.23 26 1 0.04 0.02 -0.07 0.20 0.09 -0.05 0.05 -0.01 -0.11 27 1 -0.01 0.02 -0.02 0.07 0.07 -0.07 -0.03 0.00 0.06 28 7 -0.03 0.02 0.02 -0.06 -0.02 -0.01 -0.02 0.02 0.08 29 6 -0.03 -0.00 0.04 -0.07 -0.02 -0.00 -0.02 0.04 0.06 30 6 -0.00 0.03 0.05 -0.05 -0.01 -0.00 -0.02 0.04 0.04 31 6 0.11 0.12 0.08 -0.06 -0.02 -0.01 -0.02 0.01 0.02 32 6 0.17 0.16 0.09 -0.01 0.02 0.00 -0.04 -0.00 -0.01 33 6 0.10 0.11 0.08 0.04 0.07 0.02 -0.06 0.01 -0.03 34 6 -0.02 0.02 0.04 0.05 0.07 0.02 -0.06 0.04 -0.01 35 6 -0.07 -0.02 0.03 0.00 0.04 0.01 -0.04 0.05 0.02 36 1 -0.15 -0.09 0.01 0.01 0.04 0.01 -0.04 0.08 0.04 37 1 -0.06 -0.02 0.03 0.09 0.11 0.03 -0.07 0.05 -0.02 38 1 0.15 0.15 0.09 0.08 0.10 0.03 -0.08 -0.00 -0.05 39 1 0.26 0.24 0.12 -0.02 0.01 0.00 -0.05 -0.03 -0.03 40 1 0.17 0.16 0.09 -0.10 -0.05 -0.02 -0.01 -0.00 0.03 41 1 -0.02 -0.01 0.07 -0.06 -0.03 0.01 -0.01 0.02 0.05 42 1 -0.06 -0.02 0.04 -0.08 -0.03 -0.00 -0.02 0.05 0.07 43 6 -0.02 0.02 0.02 -0.05 -0.03 0.00 -0.03 0.00 0.09 44 6 -0.02 0.01 0.01 -0.05 -0.02 0.01 -0.04 0.00 0.04 45 6 -0.00 -0.13 -0.06 -0.05 -0.04 -0.00 -0.10 0.05 0.06 46 6 -0.00 -0.16 -0.08 -0.04 -0.04 -0.00 -0.10 -0.01 -0.03 47 6 -0.02 -0.04 -0.03 -0.05 -0.03 0.01 -0.04 -0.13 -0.13 48 6 -0.03 0.11 0.04 -0.05 -0.02 0.01 0.02 -0.16 -0.14 49 6 -0.04 0.13 0.06 -0.06 -0.01 0.01 0.02 -0.09 -0.05 50 1 -0.04 0.23 0.12 -0.06 -0.00 0.02 0.06 -0.13 -0.05 51 1 -0.05 0.20 0.08 -0.06 -0.01 0.02 0.07 -0.24 -0.21 52 1 -0.02 -0.05 -0.05 -0.05 -0.04 0.00 -0.03 -0.18 -0.20 53 1 0.01 -0.27 -0.14 -0.04 -0.06 -0.01 -0.14 0.02 -0.02 54 1 0.01 -0.23 -0.09 -0.04 -0.05 -0.01 -0.15 0.12 0.13 55 8 -0.02 0.02 0.02 -0.03 -0.04 0.01 -0.02 -0.03 0.12 56 1 -0.05 -0.00 0.00 -0.06 -0.03 -0.01 -0.03 0.02 0.09 57 8 -0.03 -0.00 -0.02 -0.06 -0.11 -0.04 -0.02 0.09 0.03 58 1 -0.01 -0.03 0.00 -0.01 -0.02 -0.01 0.04 -0.03 0.10 10 11 12 A A A Frequencies -- 87.8716 96.7133 112.8695 Red. masses -- 5.4046 5.3436 5.5777 Frc consts -- 0.0246 0.0294 0.0419 IR Inten -- 1.5754 1.8457 9.6888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.02 -0.05 0.03 -0.04 0.06 -0.04 0.02 2 6 0.01 0.01 -0.02 -0.09 0.01 -0.05 0.07 -0.04 0.01 3 1 0.06 0.03 -0.00 -0.13 0.00 -0.07 -0.08 -0.08 -0.05 4 1 -0.01 0.01 0.01 -0.07 -0.01 -0.08 0.19 0.03 -0.10 5 1 0.02 0.00 -0.06 -0.11 0.03 -0.03 0.12 -0.07 0.17 6 6 -0.03 -0.02 -0.03 -0.06 0.04 -0.04 0.21 -0.01 0.08 7 1 -0.02 -0.04 -0.05 -0.09 0.07 -0.05 0.23 -0.02 0.19 8 1 -0.04 -0.00 -0.02 -0.07 0.00 -0.04 0.29 0.02 0.00 9 1 -0.06 -0.03 -0.04 -0.02 0.05 -0.04 0.23 -0.01 0.11 10 6 -0.03 0.02 -0.00 -0.03 -0.00 -0.03 0.02 -0.02 -0.11 11 1 -0.04 0.01 0.01 -0.00 0.01 -0.04 0.02 -0.02 -0.13 12 1 -0.02 0.02 -0.01 -0.04 -0.02 -0.02 0.07 0.03 -0.15 13 1 -0.02 0.04 -0.00 -0.01 -0.01 -0.03 -0.05 -0.06 -0.14 14 7 -0.00 -0.01 -0.04 -0.04 0.05 -0.04 -0.03 -0.12 0.10 15 6 -0.00 -0.05 -0.04 -0.03 0.09 -0.04 -0.01 0.02 0.10 16 6 0.00 -0.02 -0.02 -0.05 0.05 -0.00 0.01 -0.03 0.03 17 6 0.02 -0.02 -0.03 -0.05 0.05 0.03 0.02 -0.03 0.00 18 6 0.02 -0.02 -0.02 -0.01 0.11 0.01 0.01 -0.04 0.02 19 6 -0.02 -0.02 0.04 0.08 0.12 -0.02 -0.01 -0.04 0.04 20 6 -0.06 -0.02 0.09 0.13 0.08 -0.02 -0.02 -0.03 0.04 21 6 -0.04 -0.03 0.06 0.08 0.02 0.02 0.00 -0.03 0.01 22 6 0.00 -0.03 0.00 -0.01 0.01 0.04 0.02 -0.03 -0.01 23 1 0.01 -0.03 -0.01 -0.04 -0.03 0.06 0.04 -0.02 -0.02 24 1 -0.06 -0.03 0.10 0.12 -0.01 0.02 0.00 -0.02 0.01 25 1 -0.09 -0.02 0.15 0.21 0.09 -0.05 -0.04 -0.03 0.06 26 1 -0.03 -0.02 0.06 0.12 0.17 -0.04 -0.02 -0.04 0.05 27 1 0.03 -0.02 -0.05 -0.04 0.15 0.00 0.01 -0.04 0.02 28 7 0.01 0.02 0.07 0.00 -0.02 0.03 -0.01 -0.01 -0.03 29 6 -0.03 -0.06 0.18 0.07 -0.11 0.11 0.01 -0.01 -0.04 30 6 -0.01 -0.03 0.12 0.11 -0.08 0.08 0.01 -0.02 -0.02 31 6 0.02 -0.10 0.06 0.13 -0.15 0.03 0.01 -0.01 -0.02 32 6 0.03 -0.09 -0.03 0.08 -0.19 -0.06 0.01 -0.01 -0.01 33 6 -0.01 -0.01 -0.07 0.01 -0.16 -0.09 0.01 -0.02 -0.01 34 6 -0.04 0.06 -0.01 0.02 -0.08 -0.04 0.02 -0.03 -0.01 35 6 -0.04 0.04 0.08 0.07 -0.05 0.05 0.02 -0.03 -0.02 36 1 -0.08 0.09 0.12 0.06 -0.00 0.08 0.02 -0.03 -0.02 37 1 -0.07 0.11 -0.04 -0.03 -0.05 -0.07 0.02 -0.04 -0.01 38 1 -0.01 -0.01 -0.14 -0.04 -0.20 -0.16 0.01 -0.03 0.00 39 1 0.05 -0.14 -0.08 0.08 -0.25 -0.10 0.01 -0.01 -0.00 40 1 0.04 -0.16 0.09 0.17 -0.19 0.06 0.01 -0.00 -0.02 41 1 0.02 -0.07 0.30 0.11 -0.16 0.16 0.00 -0.01 -0.05 42 1 -0.16 -0.12 0.17 -0.00 -0.17 0.09 0.03 -0.02 -0.04 43 6 0.00 0.16 0.02 -0.03 -0.02 0.02 -0.09 0.08 -0.11 44 6 0.01 0.16 0.03 -0.02 -0.05 0.02 -0.08 0.04 -0.09 45 6 0.02 0.10 0.00 -0.03 -0.06 0.00 0.01 0.03 -0.08 46 6 0.05 -0.05 -0.08 -0.04 -0.01 0.01 0.04 -0.00 0.00 47 6 0.08 -0.15 -0.13 -0.05 0.05 0.03 -0.03 -0.01 0.07 48 6 0.06 -0.06 -0.09 -0.03 0.06 0.04 -0.11 -0.00 0.06 49 6 0.03 0.09 -0.00 -0.02 -0.00 0.03 -0.14 0.02 -0.03 50 1 0.03 0.13 0.02 -0.00 0.00 0.03 -0.21 0.03 -0.04 51 1 0.07 -0.13 -0.12 -0.03 0.10 0.05 -0.16 -0.01 0.11 52 1 0.10 -0.29 -0.20 -0.06 0.10 0.05 -0.01 -0.02 0.14 53 1 0.06 -0.11 -0.11 -0.06 -0.02 0.01 0.11 -0.01 0.01 54 1 0.01 0.15 0.03 -0.03 -0.11 -0.00 0.06 0.04 -0.13 55 8 -0.00 0.26 -0.06 -0.07 0.03 0.00 -0.14 0.18 -0.17 56 1 -0.05 -0.06 -0.02 -0.08 0.07 -0.02 0.08 -0.04 0.05 57 8 -0.02 -0.12 -0.04 -0.02 0.17 -0.04 0.04 0.18 0.13 58 1 0.03 0.08 -0.04 -0.05 0.01 -0.04 -0.02 -0.16 0.13 13 14 15 A A A Frequencies -- 120.3974 146.5990 180.7334 Red. masses -- 5.1457 4.4646 4.1956 Frc consts -- 0.0439 0.0565 0.0807 IR Inten -- 7.7273 2.3925 3.9171 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 -0.01 0.04 0.08 0.00 -0.07 0.02 0.00 2 6 0.00 -0.05 0.14 -0.09 0.06 -0.11 -0.13 0.02 -0.11 3 1 -0.09 -0.17 0.10 -0.03 0.13 -0.09 -0.28 0.04 -0.17 4 1 0.09 0.09 0.09 -0.15 -0.10 -0.09 -0.03 -0.01 -0.23 5 1 0.05 -0.09 0.32 -0.17 0.13 -0.24 -0.13 0.04 -0.01 6 6 -0.10 0.10 -0.03 -0.01 0.02 -0.02 0.10 -0.03 0.08 7 1 -0.10 0.11 0.02 -0.10 0.09 -0.12 0.12 -0.05 0.16 8 1 -0.13 0.18 0.02 -0.06 -0.14 -0.01 0.20 -0.05 -0.04 9 1 -0.11 0.12 -0.15 0.09 0.04 0.06 0.12 -0.05 0.17 10 6 -0.10 -0.01 -0.10 0.15 -0.01 0.14 -0.11 0.05 -0.08 11 1 -0.16 0.01 -0.28 0.24 0.01 0.22 -0.09 0.01 0.08 12 1 -0.15 0.13 0.01 0.09 -0.17 0.16 0.02 0.01 -0.24 13 1 -0.01 -0.15 -0.06 0.20 0.04 0.17 -0.29 0.15 -0.15 14 7 -0.05 -0.20 -0.07 0.08 0.22 -0.00 -0.13 0.04 0.09 15 6 0.03 0.03 -0.05 0.05 0.08 -0.01 -0.09 0.02 0.09 16 6 0.01 -0.04 -0.04 0.01 -0.07 -0.03 -0.03 -0.00 -0.01 17 6 0.02 -0.04 -0.05 0.02 -0.08 -0.06 -0.05 -0.00 -0.01 18 6 0.01 -0.02 -0.03 0.03 -0.04 -0.04 -0.03 0.03 -0.01 19 6 0.01 -0.02 0.02 0.04 -0.03 0.04 0.01 0.04 -0.00 20 6 0.01 -0.03 0.05 0.04 -0.06 0.09 0.03 0.01 0.01 21 6 0.02 -0.05 0.02 0.05 -0.10 0.05 0.01 -0.02 0.01 22 6 0.03 -0.06 -0.03 0.04 -0.11 -0.03 -0.03 -0.02 0.00 23 1 0.03 -0.08 -0.05 0.04 -0.14 -0.04 -0.04 -0.05 0.01 24 1 0.02 -0.07 0.03 0.05 -0.13 0.09 0.02 -0.04 0.03 25 1 0.00 -0.03 0.09 0.03 -0.05 0.16 0.05 0.02 0.01 26 1 0.00 0.00 0.04 0.04 0.01 0.06 0.02 0.07 -0.00 27 1 0.01 -0.01 -0.04 0.02 -0.01 -0.07 -0.05 0.05 -0.02 28 7 0.00 -0.01 0.01 0.00 -0.06 0.01 -0.01 -0.03 -0.03 29 6 -0.05 -0.00 0.03 -0.07 -0.04 0.01 -0.04 -0.04 -0.02 30 6 -0.06 -0.00 0.01 -0.11 -0.06 -0.01 -0.07 -0.07 -0.03 31 6 -0.05 0.00 0.01 -0.08 -0.04 -0.01 -0.06 -0.06 -0.03 32 6 -0.02 0.03 0.01 0.00 0.03 0.01 0.01 -0.00 -0.00 33 6 -0.00 0.05 0.01 0.05 0.08 0.02 0.07 0.03 0.02 34 6 -0.03 0.04 0.01 -0.01 0.03 0.01 0.01 -0.02 -0.00 35 6 -0.06 0.02 0.01 -0.09 -0.04 -0.01 -0.06 -0.07 -0.03 36 1 -0.08 0.01 0.01 -0.12 -0.06 -0.02 -0.08 -0.09 -0.04 37 1 -0.02 0.06 0.01 0.02 0.05 0.02 0.03 -0.00 0.00 38 1 0.03 0.08 0.02 0.14 0.14 0.04 0.14 0.09 0.04 39 1 0.00 0.04 0.01 0.04 0.05 0.02 0.04 0.03 0.01 40 1 -0.06 -0.01 0.01 -0.11 -0.06 -0.02 -0.08 -0.07 -0.03 41 1 -0.04 0.01 0.07 -0.08 -0.00 0.03 -0.04 -0.01 -0.01 42 1 -0.08 -0.01 0.03 -0.09 -0.03 0.01 -0.04 -0.03 -0.02 43 6 0.04 -0.01 0.04 -0.02 -0.01 -0.02 0.06 -0.03 0.00 44 6 0.03 0.03 0.04 -0.03 0.00 -0.01 0.10 -0.02 0.04 45 6 0.01 0.03 0.03 -0.02 0.00 -0.01 0.07 -0.00 0.03 46 6 0.01 -0.00 -0.01 -0.02 -0.01 0.00 0.05 0.02 -0.01 47 6 0.04 -0.03 -0.05 -0.03 -0.02 0.00 0.09 0.04 -0.05 48 6 0.06 -0.01 -0.04 -0.03 -0.02 0.00 0.13 0.04 -0.05 49 6 0.06 0.02 0.01 -0.04 -0.01 -0.00 0.14 0.01 0.00 50 1 0.08 0.03 0.02 -0.05 -0.01 -0.01 0.20 0.01 0.01 51 1 0.08 -0.03 -0.06 -0.04 -0.03 0.00 0.15 0.05 -0.07 52 1 0.04 -0.07 -0.09 -0.02 -0.03 0.01 0.08 0.06 -0.08 53 1 -0.01 -0.01 -0.02 -0.01 -0.00 0.00 0.01 0.03 -0.02 54 1 -0.01 0.04 0.06 -0.02 0.01 -0.01 0.05 -0.02 0.05 55 8 0.09 -0.06 0.06 -0.02 0.00 -0.03 0.09 0.00 -0.04 56 1 -0.02 -0.07 -0.04 0.01 -0.12 -0.01 0.03 -0.01 0.01 57 8 0.10 0.33 -0.04 0.06 0.15 -0.01 -0.06 -0.00 0.14 58 1 -0.08 -0.28 -0.09 0.04 0.12 -0.02 -0.11 0.08 0.09 16 17 18 A A A Frequencies -- 186.0570 205.1107 206.9707 Red. masses -- 4.5184 5.0851 5.6702 Frc consts -- 0.0922 0.1260 0.1431 IR Inten -- 1.9564 7.6603 3.1603 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.02 -0.03 0.03 -0.01 -0.03 0.02 -0.04 2 6 0.08 -0.02 0.09 -0.08 0.03 -0.07 -0.05 0.02 -0.07 3 1 0.16 -0.03 0.12 -0.15 0.04 -0.10 -0.08 0.02 -0.08 4 1 0.03 0.01 0.16 -0.05 -0.02 -0.13 -0.04 -0.01 -0.09 5 1 0.09 -0.03 0.05 -0.10 0.05 -0.05 -0.06 0.03 -0.06 6 6 -0.04 0.01 -0.01 -0.01 0.01 -0.00 -0.06 0.02 -0.06 7 1 -0.04 0.02 -0.04 -0.03 0.04 -0.01 -0.09 0.05 -0.09 8 1 -0.08 0.03 0.04 0.00 -0.04 -0.02 -0.09 -0.02 -0.03 9 1 -0.05 0.02 -0.06 0.03 0.02 0.03 -0.03 0.04 -0.06 10 6 0.06 -0.03 0.06 -0.03 0.03 -0.01 -0.02 0.02 -0.04 11 1 0.05 -0.01 -0.02 -0.01 0.02 0.07 -0.03 0.02 -0.05 12 1 -0.01 -0.01 0.14 0.01 -0.02 -0.06 -0.03 0.03 -0.03 13 1 0.15 -0.08 0.10 -0.08 0.08 -0.03 -0.01 0.01 -0.03 14 7 0.06 -0.03 -0.02 -0.03 0.05 0.01 -0.01 0.02 -0.04 15 6 0.02 0.00 -0.02 -0.03 0.00 0.01 0.00 -0.00 -0.04 16 6 -0.03 0.02 0.04 -0.03 -0.04 0.01 -0.01 -0.04 0.04 17 6 -0.11 0.03 0.17 -0.05 -0.06 0.06 -0.05 -0.08 0.12 18 6 -0.11 0.03 0.15 -0.05 -0.06 0.06 -0.05 -0.11 0.12 19 6 -0.00 0.03 -0.01 0.01 -0.06 0.01 0.02 -0.12 0.01 20 6 0.08 0.04 -0.15 0.05 -0.08 -0.04 0.08 -0.12 -0.07 21 6 -0.01 0.04 -0.01 0.01 -0.08 0.02 0.02 -0.10 0.03 22 6 -0.12 0.05 0.15 -0.04 -0.08 0.07 -0.05 -0.09 0.13 23 1 -0.16 0.06 0.22 -0.06 -0.09 0.09 -0.08 -0.10 0.17 24 1 0.02 0.05 -0.06 0.03 -0.08 0.00 0.03 -0.09 -0.01 25 1 0.20 0.03 -0.33 0.11 -0.08 -0.10 0.15 -0.13 -0.19 26 1 0.03 0.02 -0.07 0.02 -0.05 -0.01 0.04 -0.12 -0.02 27 1 -0.14 0.03 0.21 -0.06 -0.06 0.09 -0.06 -0.12 0.16 28 7 0.01 -0.06 -0.01 -0.04 -0.00 -0.03 0.04 -0.06 0.09 29 6 -0.04 -0.04 -0.03 0.02 -0.00 -0.05 0.04 0.05 -0.03 30 6 -0.10 -0.11 -0.05 0.10 0.05 -0.04 0.06 0.10 -0.07 31 6 -0.09 -0.10 -0.04 0.09 0.07 -0.03 0.02 0.15 -0.04 32 6 0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.07 0.08 0.02 33 6 0.11 0.05 0.02 -0.05 -0.09 -0.00 -0.09 -0.01 0.03 34 6 0.02 -0.03 -0.00 0.05 -0.05 -0.00 0.01 -0.00 0.01 35 6 -0.09 -0.11 -0.04 0.13 0.02 -0.03 0.09 0.07 -0.05 36 1 -0.12 -0.14 -0.05 0.18 0.02 -0.04 0.15 0.06 -0.07 37 1 0.05 -0.00 0.01 0.04 -0.10 0.00 0.03 -0.06 0.03 38 1 0.23 0.15 0.06 -0.14 -0.17 0.00 -0.18 -0.09 0.06 39 1 0.06 0.03 0.01 -0.05 0.00 0.01 -0.12 0.09 0.04 40 1 -0.13 -0.12 -0.05 0.10 0.12 -0.03 0.02 0.22 -0.06 41 1 -0.06 0.02 -0.04 0.03 -0.06 -0.06 0.04 -0.01 -0.09 42 1 -0.01 -0.02 -0.03 0.01 -0.00 -0.05 0.05 0.16 0.02 43 6 0.01 0.01 -0.04 -0.01 0.02 -0.01 0.01 0.02 0.04 44 6 0.00 0.06 -0.02 -0.07 0.21 -0.02 0.06 -0.09 0.07 45 6 0.03 0.06 -0.02 0.01 0.20 -0.01 0.00 -0.09 0.06 46 6 0.05 0.01 -0.01 0.08 0.00 -0.01 -0.04 -0.01 0.01 47 6 0.04 -0.03 -0.01 0.05 -0.14 -0.02 0.00 0.07 -0.02 48 6 0.01 0.00 -0.01 -0.06 0.01 0.04 0.08 0.02 -0.03 49 6 -0.01 0.05 -0.01 -0.11 0.18 0.03 0.12 -0.06 0.03 50 1 -0.02 0.06 -0.01 -0.18 0.24 0.04 0.19 -0.07 0.04 51 1 -0.00 -0.02 0.00 -0.10 -0.05 0.07 0.13 0.06 -0.06 52 1 0.06 -0.07 -0.02 0.11 -0.33 -0.05 -0.03 0.15 -0.05 53 1 0.07 0.00 -0.02 0.16 -0.06 -0.03 -0.11 0.01 0.00 54 1 0.05 0.08 -0.03 0.05 0.28 -0.03 -0.04 -0.14 0.09 55 8 0.04 0.04 -0.08 0.13 -0.15 0.07 -0.09 0.23 -0.09 56 1 -0.03 0.14 -0.00 -0.01 -0.01 0.01 -0.05 0.00 0.02 57 8 -0.01 0.01 -0.07 -0.03 0.03 0.01 0.00 0.04 -0.05 58 1 0.06 -0.04 -0.01 -0.05 0.01 -0.01 0.00 0.04 -0.04 19 20 21 A A A Frequencies -- 214.2354 230.5264 243.1677 Red. masses -- 1.0456 4.3939 4.5206 Frc consts -- 0.0283 0.1376 0.1575 IR Inten -- 0.3785 5.9273 2.1911 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.05 -0.02 0.05 0.03 -0.00 0.03 2 6 0.01 0.01 -0.01 0.09 -0.02 0.10 0.06 -0.00 0.06 3 1 -0.34 -0.08 -0.15 0.24 -0.00 0.16 0.16 0.02 0.10 4 1 0.28 0.17 -0.26 -0.00 -0.01 0.22 -0.01 -0.01 0.13 5 1 0.11 -0.04 0.36 0.10 -0.03 -0.01 0.05 -0.01 -0.03 6 6 0.00 -0.02 0.00 0.04 -0.01 0.05 0.04 -0.00 0.04 7 1 -0.18 0.16 -0.09 0.07 -0.04 0.07 0.05 -0.01 0.05 8 1 -0.05 -0.30 -0.02 0.05 0.05 0.05 0.05 0.01 0.03 9 1 0.24 0.06 0.12 -0.00 -0.02 0.02 0.04 -0.00 0.04 10 6 -0.00 0.01 0.03 0.08 -0.05 0.08 0.07 -0.03 0.07 11 1 -0.09 0.05 -0.26 0.10 -0.02 0.01 0.09 -0.01 0.03 12 1 -0.16 0.18 0.26 0.01 -0.05 0.15 0.01 -0.05 0.13 13 1 0.23 -0.17 0.12 0.16 -0.10 0.11 0.14 -0.07 0.10 14 7 0.00 0.01 0.00 0.02 -0.02 0.03 0.01 0.00 0.03 15 6 -0.00 -0.00 0.00 -0.05 0.01 0.02 -0.05 0.00 0.01 16 6 -0.00 0.00 -0.00 -0.09 -0.01 -0.02 -0.06 -0.02 -0.04 17 6 -0.00 0.00 -0.00 -0.09 -0.01 -0.12 -0.12 -0.04 -0.03 18 6 -0.00 0.00 -0.01 -0.06 0.08 -0.12 -0.11 0.02 -0.01 19 6 0.00 0.01 -0.00 -0.01 0.11 -0.02 -0.01 0.04 -0.01 20 6 -0.00 0.00 0.00 0.00 0.05 0.07 0.06 -0.02 -0.01 21 6 -0.00 0.00 0.00 0.01 -0.04 0.00 0.00 -0.09 0.02 22 6 -0.00 -0.00 -0.00 -0.05 -0.06 -0.10 -0.09 -0.10 0.01 23 1 -0.00 -0.00 -0.01 -0.06 -0.13 -0.13 -0.13 -0.16 0.02 24 1 -0.00 -0.00 0.00 0.04 -0.11 0.05 0.04 -0.14 0.04 25 1 -0.00 0.00 0.01 0.02 0.06 0.17 0.14 -0.01 -0.03 26 1 0.00 0.01 -0.00 -0.00 0.19 0.01 0.01 0.10 -0.00 27 1 -0.00 0.01 -0.01 -0.09 0.15 -0.17 -0.16 0.07 -0.01 28 7 -0.00 0.00 -0.00 -0.07 -0.02 -0.02 -0.07 0.02 -0.08 29 6 -0.00 -0.00 -0.00 -0.02 -0.03 -0.06 -0.06 -0.05 0.05 30 6 0.00 -0.00 -0.00 0.05 0.02 -0.10 0.02 0.06 0.11 31 6 -0.00 -0.00 -0.00 0.03 0.05 -0.07 0.06 0.06 0.10 32 6 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.01 0.01 33 6 -0.00 -0.00 -0.00 -0.01 -0.06 0.02 -0.12 0.00 -0.04 34 6 0.00 0.00 -0.00 0.06 -0.07 -0.01 -0.06 0.10 0.01 35 6 0.00 0.00 -0.00 0.09 -0.03 -0.07 0.01 0.14 0.10 36 1 0.00 0.00 -0.00 0.14 -0.06 -0.10 -0.01 0.19 0.14 37 1 0.00 0.00 0.00 0.08 -0.12 0.01 -0.10 0.12 -0.01 38 1 -0.00 -0.00 -0.00 -0.05 -0.10 0.06 -0.22 -0.07 -0.11 39 1 -0.00 -0.00 -0.00 -0.06 0.04 0.03 0.00 -0.04 -0.02 40 1 -0.00 -0.00 -0.00 0.01 0.10 -0.09 0.11 0.05 0.13 41 1 -0.00 -0.00 -0.00 0.00 -0.09 -0.07 -0.00 -0.10 0.15 42 1 -0.00 -0.00 -0.00 -0.05 0.01 -0.04 -0.17 -0.16 0.02 43 6 0.00 -0.00 -0.00 -0.00 -0.01 0.03 0.00 -0.01 -0.07 44 6 0.00 -0.00 0.00 0.01 0.01 0.14 0.04 -0.04 -0.11 45 6 0.00 -0.00 0.00 -0.06 0.01 0.13 0.11 -0.04 -0.11 46 6 -0.00 -0.00 -0.00 -0.08 -0.03 0.02 0.11 0.03 -0.03 47 6 0.00 0.00 -0.00 -0.02 -0.05 -0.06 0.08 0.10 0.03 48 6 0.00 0.00 -0.00 0.04 0.02 0.00 0.05 0.00 -0.04 49 6 0.00 0.00 0.00 0.05 0.06 0.11 0.04 -0.07 -0.11 50 1 0.00 0.00 0.00 0.10 0.09 0.14 0.04 -0.11 -0.14 51 1 0.00 0.00 -0.00 0.08 0.04 -0.04 0.01 -0.00 -0.00 52 1 0.00 0.00 -0.00 -0.02 -0.11 -0.15 0.07 0.19 0.11 53 1 -0.00 -0.00 -0.00 -0.14 -0.06 -0.01 0.13 0.05 -0.01 54 1 -0.00 -0.00 0.00 -0.11 -0.00 0.18 0.15 -0.05 -0.16 55 8 0.00 -0.00 -0.00 0.06 0.07 -0.08 0.02 -0.06 -0.03 56 1 -0.00 -0.00 -0.00 -0.04 -0.07 0.01 -0.01 -0.03 -0.02 57 8 -0.01 -0.02 -0.01 -0.08 0.02 -0.02 -0.06 0.02 -0.01 58 1 0.01 0.02 0.00 0.05 -0.01 0.06 0.01 -0.03 0.05 22 23 24 A A A Frequencies -- 260.3086 278.5673 301.8565 Red. masses -- 1.1115 1.0483 6.0441 Frc consts -- 0.0444 0.0479 0.3245 IR Inten -- 0.7844 0.1979 12.9211 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 2 6 0.00 -0.01 0.04 -0.03 -0.00 -0.03 0.02 -0.02 0.04 3 1 -0.33 -0.14 -0.09 -0.17 -0.03 -0.09 0.02 -0.06 0.04 4 1 0.25 0.15 -0.19 0.07 0.03 -0.14 0.03 0.04 0.05 5 1 0.08 -0.05 0.41 -0.01 -0.00 0.10 0.04 -0.03 0.08 6 6 -0.01 -0.00 0.01 0.01 -0.00 0.00 -0.01 -0.04 -0.01 7 1 0.06 -0.07 0.03 0.34 -0.33 0.15 -0.01 -0.04 -0.05 8 1 0.00 0.09 0.02 0.11 0.49 0.03 -0.02 -0.07 -0.01 9 1 -0.10 -0.03 -0.03 -0.43 -0.15 -0.18 -0.01 -0.05 0.01 10 6 0.01 0.00 0.04 0.02 -0.01 0.02 -0.03 0.00 -0.06 11 1 0.10 -0.06 0.44 -0.03 0.03 -0.20 -0.04 -0.00 -0.08 12 1 0.20 -0.23 -0.25 -0.11 0.10 0.21 0.01 0.05 -0.08 13 1 -0.26 0.29 -0.06 0.20 -0.16 0.09 -0.07 -0.02 -0.08 14 7 0.03 0.00 -0.01 0.00 0.02 0.00 0.01 0.01 -0.01 15 6 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.05 0.04 -0.00 16 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.02 17 6 -0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.14 -0.03 -0.11 18 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.13 0.07 -0.10 19 6 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.02 0.11 -0.02 20 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.04 0.03 0.03 21 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.09 0.01 22 6 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.10 -0.10 -0.08 23 1 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.13 -0.19 -0.09 24 1 0.00 -0.01 0.00 0.00 -0.00 0.00 0.06 -0.17 0.05 25 1 0.01 0.00 0.00 0.00 -0.00 0.00 0.11 0.04 0.09 26 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.01 0.21 0.00 27 1 -0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.19 0.15 -0.15 28 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.16 -0.09 0.23 29 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.08 0.07 0.07 30 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.08 31 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 0.00 -0.07 32 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.02 0.00 33 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.05 0.02 0.04 34 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.05 -0.00 35 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.05 -0.08 36 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.02 -0.09 -0.11 37 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.05 -0.09 0.02 38 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.10 0.05 0.09 39 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.06 0.05 0.03 40 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.08 0.03 -0.10 41 1 0.00 -0.01 0.01 0.00 0.00 -0.00 0.06 0.06 0.00 42 1 -0.01 -0.00 0.00 0.00 0.00 0.00 0.11 0.24 0.13 43 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.04 0.10 44 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.05 -0.09 45 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.06 0.04 -0.09 46 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.10 0.02 -0.02 47 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.03 0.03 48 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 49 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.01 -0.09 50 1 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.08 -0.01 -0.11 51 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.06 -0.03 0.04 52 1 -0.01 0.00 0.00 0.00 -0.00 0.00 0.07 0.04 0.09 53 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.15 0.03 -0.01 54 1 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.11 0.08 -0.14 55 8 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.17 0.01 0.22 56 1 -0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.04 -0.09 0.05 57 8 -0.00 0.00 -0.05 -0.00 -0.01 0.00 0.05 -0.06 0.02 58 1 0.02 -0.00 -0.02 0.00 0.02 0.00 0.02 0.04 0.00 25 26 27 A A A Frequencies -- 320.1768 323.5163 344.5332 Red. masses -- 6.8912 2.6963 2.2430 Frc consts -- 0.4162 0.1663 0.1569 IR Inten -- 10.9945 3.1304 2.5729 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.01 -0.01 0.02 0.00 0.00 0.00 2 6 0.02 0.00 -0.03 -0.14 -0.07 0.05 -0.00 -0.01 0.04 3 1 -0.05 -0.04 -0.05 -0.06 -0.15 0.09 0.01 -0.04 0.05 4 1 0.08 0.08 -0.07 -0.25 -0.23 0.13 -0.02 0.01 0.06 5 1 0.06 -0.02 0.08 -0.30 0.08 -0.02 -0.01 0.00 0.06 6 6 -0.07 -0.03 -0.08 0.17 -0.03 0.10 -0.00 -0.04 0.00 7 1 -0.05 -0.07 -0.17 0.19 -0.04 0.23 0.02 -0.06 -0.03 8 1 -0.13 -0.02 -0.01 0.32 -0.07 -0.07 -0.00 -0.05 -0.00 9 1 -0.14 -0.06 -0.10 0.23 -0.04 0.22 -0.03 -0.06 0.04 10 6 0.00 -0.00 -0.10 -0.11 0.11 0.07 -0.01 0.01 -0.03 11 1 0.02 0.01 -0.11 -0.31 0.04 0.03 -0.02 0.01 -0.06 12 1 0.05 0.02 -0.15 -0.13 0.27 0.15 0.01 0.04 -0.04 13 1 -0.06 -0.04 -0.13 -0.03 0.18 0.11 -0.03 -0.02 -0.04 14 7 0.01 0.04 -0.01 0.05 -0.01 -0.06 0.01 0.03 0.00 15 6 0.15 0.00 0.02 0.08 -0.01 -0.07 -0.00 0.03 0.00 16 6 0.10 -0.02 -0.09 0.03 -0.01 -0.03 0.00 0.03 0.00 17 6 -0.08 -0.01 -0.06 -0.01 -0.00 -0.01 -0.04 -0.01 -0.02 18 6 -0.12 0.08 0.02 -0.02 0.02 0.00 -0.04 -0.02 -0.02 19 6 -0.03 0.11 0.01 -0.01 0.02 0.00 -0.01 -0.01 -0.00 20 6 0.06 0.07 -0.06 0.01 0.02 -0.01 0.02 -0.05 0.01 21 6 -0.03 -0.01 0.02 -0.01 0.00 0.00 0.01 -0.06 0.01 22 6 -0.13 -0.02 0.02 -0.02 -0.00 0.00 -0.02 -0.06 -0.00 23 1 -0.17 -0.06 0.06 -0.03 -0.01 0.01 -0.04 -0.10 -0.00 24 1 -0.00 -0.06 0.06 -0.00 -0.01 0.01 0.02 -0.07 0.02 25 1 0.17 0.08 -0.12 0.03 0.02 -0.03 0.05 -0.04 0.01 26 1 -0.03 0.15 0.03 -0.00 0.03 0.00 -0.00 0.02 0.01 27 1 -0.20 0.14 0.03 -0.04 0.03 0.01 -0.05 -0.01 -0.02 28 7 0.09 -0.08 -0.04 0.04 -0.03 0.01 0.01 0.05 -0.02 29 6 -0.01 -0.04 0.02 0.00 -0.01 0.02 0.12 0.13 -0.13 30 6 -0.01 0.00 0.04 -0.00 0.00 0.00 -0.00 -0.01 0.10 31 6 0.02 0.04 0.06 0.00 0.02 0.01 0.00 -0.06 0.07 32 6 -0.01 0.03 0.02 -0.01 0.01 0.01 0.04 -0.04 -0.02 33 6 -0.08 0.02 -0.01 -0.02 0.01 0.00 0.03 0.02 -0.04 34 6 -0.03 0.07 0.01 -0.00 0.01 0.00 -0.04 0.03 -0.01 35 6 -0.01 0.07 0.04 -0.00 0.02 0.00 -0.04 0.00 0.08 36 1 -0.01 0.11 0.07 -0.00 0.02 0.00 -0.07 0.04 0.11 37 1 -0.02 0.08 0.01 0.00 0.01 0.00 -0.07 0.08 -0.04 38 1 -0.13 -0.02 -0.05 -0.03 -0.00 -0.00 0.08 0.06 -0.07 39 1 0.01 0.01 0.00 -0.01 0.01 0.00 0.08 -0.07 -0.05 40 1 0.05 0.07 0.06 0.01 0.03 0.01 0.04 -0.12 0.10 41 1 0.01 -0.02 0.10 0.01 -0.01 0.05 -0.09 0.29 -0.50 42 1 -0.08 -0.08 0.01 -0.03 -0.01 0.02 0.56 0.19 -0.17 43 6 0.07 -0.05 -0.05 0.02 -0.01 -0.01 0.00 0.00 -0.01 44 6 -0.01 -0.02 0.03 -0.01 -0.00 -0.00 0.01 -0.01 0.02 45 6 -0.09 -0.00 0.04 -0.02 -0.01 -0.00 -0.02 0.01 0.02 46 6 -0.11 -0.02 0.01 -0.03 -0.01 0.00 -0.02 0.01 0.01 47 6 -0.11 -0.07 -0.00 -0.03 -0.01 0.01 -0.01 -0.02 -0.01 48 6 -0.07 -0.02 0.04 -0.02 -0.01 0.01 -0.00 0.01 0.01 49 6 -0.05 0.00 0.07 -0.02 -0.01 0.01 0.00 0.02 0.03 50 1 -0.08 0.01 0.07 -0.03 -0.01 0.00 0.00 0.04 0.04 51 1 -0.04 -0.00 0.01 -0.02 -0.01 0.00 0.01 0.02 0.00 52 1 -0.10 -0.11 -0.04 -0.03 -0.01 0.01 -0.01 -0.04 -0.03 53 1 -0.10 -0.01 0.02 -0.02 -0.00 0.00 -0.03 0.01 0.01 54 1 -0.13 -0.03 0.08 -0.03 -0.02 0.00 -0.03 0.01 0.04 55 8 0.12 -0.01 -0.13 0.03 0.01 -0.03 0.01 0.01 -0.01 56 1 0.11 -0.03 -0.08 -0.01 0.01 -0.04 0.03 0.01 0.02 57 8 0.30 -0.11 0.26 0.05 -0.01 -0.12 -0.03 0.00 -0.03 58 1 0.00 0.07 -0.05 0.03 -0.00 -0.10 0.01 0.04 0.00 28 29 30 A A A Frequencies -- 354.6134 390.6800 394.9559 Red. masses -- 2.4673 5.3360 5.7277 Frc consts -- 0.1828 0.4799 0.5264 IR Inten -- 3.3282 14.7605 2.4526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.01 -0.01 -0.01 0.02 0.02 0.02 -0.06 2 6 0.02 -0.00 -0.16 0.01 0.01 -0.03 -0.01 -0.02 0.06 3 1 -0.03 0.18 -0.19 -0.01 0.08 -0.04 0.01 -0.17 0.07 4 1 0.06 -0.10 -0.24 0.02 -0.02 -0.06 -0.04 0.03 0.11 5 1 0.04 -0.04 -0.26 0.02 -0.01 -0.07 -0.04 0.02 0.14 6 6 0.03 0.19 0.01 -0.03 0.02 0.02 0.06 -0.03 -0.05 7 1 -0.07 0.32 0.21 -0.05 0.04 0.01 0.08 -0.05 -0.05 8 1 0.04 0.25 0.01 -0.06 0.03 0.05 0.09 -0.05 -0.10 9 1 0.18 0.30 -0.18 -0.03 0.03 -0.03 0.05 -0.05 0.01 10 6 -0.01 -0.03 0.15 -0.01 -0.01 -0.02 0.03 0.03 0.04 11 1 -0.03 -0.07 0.29 -0.01 -0.01 -0.04 0.01 0.01 0.10 12 1 -0.08 -0.15 0.19 0.01 0.02 -0.03 -0.02 -0.02 0.08 13 1 0.08 0.14 0.19 -0.04 -0.04 -0.03 0.09 0.12 0.07 14 7 -0.04 -0.15 -0.01 0.00 -0.01 0.03 -0.01 0.02 -0.05 15 6 0.01 -0.05 -0.01 -0.02 0.02 0.04 0.03 -0.01 -0.04 16 6 0.01 -0.00 -0.01 -0.00 0.03 0.04 0.01 0.04 -0.13 17 6 -0.02 -0.00 -0.02 -0.02 -0.00 -0.01 0.04 0.00 -0.09 18 6 -0.03 0.02 -0.01 -0.02 -0.01 -0.01 -0.08 -0.03 0.07 19 6 -0.01 0.02 -0.00 -0.01 -0.01 -0.00 -0.03 -0.04 0.01 20 6 0.01 0.01 -0.01 0.01 -0.03 0.01 0.07 -0.07 -0.08 21 6 -0.01 -0.01 0.00 0.01 -0.03 0.00 -0.04 -0.05 0.08 22 6 -0.03 -0.01 -0.01 -0.01 -0.03 -0.00 -0.02 -0.05 0.04 23 1 -0.04 -0.03 -0.00 -0.02 -0.05 -0.00 -0.07 -0.08 0.09 24 1 -0.00 -0.02 0.01 0.01 -0.04 0.01 -0.11 -0.04 0.16 25 1 0.03 0.02 -0.01 0.02 -0.02 0.02 0.15 -0.07 -0.18 26 1 -0.01 0.04 0.01 0.00 0.01 0.00 -0.05 -0.01 0.06 27 1 -0.05 0.03 -0.01 -0.02 -0.01 -0.02 -0.16 -0.04 0.20 28 7 0.01 0.01 0.01 0.02 0.05 0.05 -0.17 0.31 -0.16 29 6 0.04 0.04 -0.03 0.03 0.06 0.05 -0.05 0.05 0.02 30 6 0.00 0.00 0.02 0.03 0.03 -0.02 0.04 0.05 -0.02 31 6 -0.00 -0.01 0.01 -0.02 -0.02 -0.04 -0.03 -0.05 -0.07 32 6 0.01 -0.01 -0.00 -0.00 -0.01 -0.01 0.01 -0.04 -0.03 33 6 0.01 0.01 -0.01 0.05 0.00 0.02 0.11 -0.02 0.02 34 6 -0.01 0.00 -0.00 -0.00 -0.05 -0.00 0.00 -0.10 -0.00 35 6 -0.01 -0.00 0.02 0.00 -0.03 -0.02 0.01 -0.07 -0.03 36 1 -0.01 0.01 0.02 0.00 -0.06 -0.04 0.01 -0.14 -0.07 37 1 -0.02 0.01 -0.01 -0.03 -0.08 -0.01 -0.06 -0.14 -0.02 38 1 0.02 0.02 -0.01 0.10 0.03 0.04 0.17 0.02 0.05 39 1 0.02 -0.01 -0.01 -0.03 -0.01 0.00 -0.05 -0.03 -0.01 40 1 0.01 -0.03 0.02 -0.06 -0.05 -0.05 -0.11 -0.14 -0.09 41 1 -0.02 0.08 -0.13 0.05 0.03 0.06 0.05 -0.04 0.19 42 1 0.15 0.07 -0.03 0.01 0.08 0.06 -0.24 -0.11 -0.01 43 6 0.00 0.01 0.01 0.08 0.14 0.06 -0.05 0.14 0.02 44 6 0.00 -0.00 0.00 -0.02 0.15 0.02 0.01 0.01 0.05 45 6 -0.00 0.00 0.01 -0.03 -0.13 -0.13 0.00 -0.04 0.03 46 6 -0.00 0.00 0.00 -0.05 -0.05 -0.05 -0.02 -0.02 0.00 47 6 -0.00 -0.01 -0.00 -0.14 0.12 0.11 -0.01 0.04 0.01 48 6 0.00 0.00 0.00 -0.07 -0.15 -0.03 0.03 -0.01 -0.01 49 6 0.00 0.00 0.01 -0.07 -0.10 -0.04 0.04 -0.03 0.02 50 1 -0.00 0.01 0.01 -0.14 -0.21 -0.11 0.07 -0.04 0.02 51 1 0.00 0.01 0.00 -0.04 -0.29 -0.11 0.05 -0.02 -0.04 52 1 -0.00 -0.01 -0.01 -0.18 0.32 0.24 -0.03 0.10 0.01 53 1 -0.01 0.00 0.00 0.02 -0.11 -0.06 -0.04 -0.04 -0.01 54 1 -0.01 0.01 0.01 -0.01 -0.35 -0.20 -0.01 -0.07 0.04 55 8 -0.02 0.01 0.01 0.33 0.08 -0.01 -0.09 0.02 0.15 56 1 -0.00 -0.01 -0.01 0.01 -0.00 0.05 0.00 -0.01 -0.12 57 8 0.03 -0.03 0.03 -0.07 0.01 -0.02 0.12 -0.02 0.10 58 1 -0.03 -0.12 -0.01 0.02 0.05 0.03 -0.01 0.01 -0.03 31 32 33 A A A Frequencies -- 412.5592 413.0628 413.4931 Red. masses -- 2.8760 2.8432 2.6433 Frc consts -- 0.2884 0.2858 0.2663 IR Inten -- 2.2016 0.2799 1.4499 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.02 -0.00 -0.02 -0.14 0.02 0.08 2 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.05 0.14 -0.01 3 1 0.01 0.02 0.00 -0.01 -0.07 0.01 0.07 0.35 -0.01 4 1 0.01 0.02 0.00 -0.02 -0.03 0.02 0.10 0.25 -0.04 5 1 0.01 -0.00 -0.00 -0.04 0.01 0.03 0.22 -0.04 -0.10 6 6 0.00 -0.00 0.01 0.00 -0.00 -0.03 0.02 -0.02 0.17 7 1 0.01 -0.00 0.02 0.00 -0.00 -0.05 0.05 -0.04 0.30 8 1 0.01 -0.00 -0.00 -0.01 0.00 -0.02 0.16 -0.04 0.01 9 1 0.01 -0.00 0.02 -0.00 -0.00 -0.04 0.06 -0.03 0.31 10 6 0.00 -0.01 -0.00 0.00 0.02 0.01 -0.01 -0.15 -0.03 11 1 0.02 -0.00 -0.00 -0.03 0.01 0.02 0.22 -0.03 -0.11 12 1 -0.00 -0.02 -0.00 -0.01 0.03 0.02 -0.01 -0.26 -0.07 13 1 -0.00 -0.02 -0.00 0.03 0.06 0.02 -0.07 -0.35 -0.06 14 7 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.06 0.02 -0.04 15 6 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.03 0.00 -0.07 16 6 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.04 0.01 -0.07 17 6 0.00 -0.00 0.00 0.00 0.00 -0.01 0.03 0.00 -0.04 18 6 -0.02 0.00 0.04 0.11 -0.00 -0.16 0.00 -0.01 -0.01 19 6 0.03 0.00 -0.04 -0.12 0.00 0.16 -0.03 -0.01 0.04 20 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.01 -0.03 21 6 -0.03 0.01 0.04 0.11 -0.01 -0.16 0.01 -0.01 -0.00 22 6 0.03 0.00 -0.04 -0.11 0.00 0.16 -0.02 -0.00 0.05 23 1 0.06 0.01 -0.09 -0.26 0.00 0.37 -0.07 -0.01 0.11 24 1 -0.06 0.01 0.08 0.25 -0.01 -0.35 0.01 -0.00 -0.01 25 1 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.05 -0.02 -0.08 26 1 0.06 -0.00 -0.08 -0.25 0.01 0.36 -0.07 -0.01 0.10 27 1 -0.06 0.00 0.09 0.25 -0.01 -0.35 0.01 -0.01 -0.00 28 7 0.00 -0.01 -0.00 -0.02 0.01 -0.01 0.04 0.02 -0.01 29 6 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.02 0.00 0.02 30 6 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.00 31 6 0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 32 6 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.00 33 6 -0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.01 0.01 0.01 34 6 0.02 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 35 6 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 36 1 -0.01 -0.01 -0.00 0.00 -0.01 -0.00 -0.03 -0.02 -0.02 37 1 0.04 0.03 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 38 1 -0.02 -0.02 -0.00 0.00 -0.01 -0.00 0.02 0.02 0.01 39 1 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.04 -0.02 -0.00 40 1 0.04 0.03 0.01 0.01 -0.00 -0.00 -0.01 0.01 -0.01 41 1 -0.02 0.01 -0.00 -0.01 -0.00 -0.00 0.05 -0.00 0.08 42 1 -0.01 -0.00 -0.00 -0.01 -0.01 -0.01 -0.04 -0.02 0.03 43 6 -0.00 -0.01 -0.00 -0.01 0.00 0.00 0.03 0.00 -0.01 44 6 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.01 -0.02 -0.00 45 6 0.04 -0.16 -0.08 0.01 -0.04 -0.02 -0.02 0.01 0.01 46 6 -0.03 0.18 0.09 -0.00 0.04 0.02 -0.02 0.00 0.00 47 6 0.01 -0.02 -0.01 0.01 0.00 -0.00 -0.02 -0.02 -0.00 48 6 0.04 -0.16 -0.08 0.01 -0.04 -0.02 -0.01 0.01 0.02 49 6 -0.03 0.19 0.09 -0.00 0.04 0.02 -0.00 -0.00 0.01 50 1 -0.07 0.42 0.21 -0.01 0.10 0.05 -0.01 0.00 0.02 51 1 0.07 -0.36 -0.18 0.02 -0.09 -0.05 -0.01 0.03 0.02 52 1 0.02 -0.04 -0.02 0.01 0.00 -0.00 -0.02 -0.04 -0.02 53 1 -0.08 0.40 0.21 -0.02 0.09 0.05 -0.02 0.01 0.01 54 1 0.09 -0.36 -0.18 0.03 -0.09 -0.05 -0.03 0.02 0.03 55 8 -0.03 -0.01 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.01 56 1 -0.00 -0.00 -0.01 -0.01 0.01 0.00 0.00 0.01 -0.08 57 8 0.00 0.00 -0.01 0.01 -0.00 0.02 0.02 -0.00 -0.08 58 1 -0.01 0.00 -0.01 0.01 -0.02 0.02 -0.09 0.07 -0.13 34 35 36 A A A Frequencies -- 416.4799 454.5361 455.5972 Red. masses -- 2.8625 3.4502 2.6901 Frc consts -- 0.2925 0.4200 0.3290 IR Inten -- 0.1814 0.5037 23.7204 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 -0.07 -0.04 0.08 -0.05 0.15 2 6 0.00 0.01 -0.00 0.06 -0.09 0.01 -0.01 -0.04 -0.09 3 1 -0.00 0.02 -0.00 0.10 -0.12 0.02 -0.13 0.19 -0.15 4 1 0.01 0.01 -0.01 0.05 0.01 0.05 0.06 -0.28 -0.24 5 1 0.01 0.00 -0.01 0.11 -0.13 0.03 -0.06 0.00 -0.22 6 6 -0.00 -0.00 0.01 0.02 0.04 -0.05 -0.11 0.03 0.12 7 1 0.00 -0.00 0.01 -0.02 0.09 0.04 -0.16 0.06 0.03 8 1 0.01 -0.00 0.00 0.01 0.10 -0.03 -0.25 0.06 0.28 9 1 -0.00 -0.00 0.02 0.07 0.09 -0.16 -0.13 0.06 -0.04 10 6 -0.00 -0.01 -0.00 -0.07 -0.02 0.02 -0.03 0.03 -0.08 11 1 0.01 -0.00 -0.01 -0.18 -0.07 0.06 -0.15 0.02 -0.22 12 1 0.00 -0.01 -0.01 -0.07 0.04 0.05 0.13 0.30 -0.19 13 1 -0.01 -0.02 -0.01 -0.03 0.08 0.04 -0.24 -0.10 -0.17 14 7 -0.00 0.00 -0.00 -0.01 0.08 0.02 0.15 -0.00 0.06 15 6 0.00 -0.00 -0.00 -0.05 0.10 0.03 0.09 -0.01 0.05 16 6 0.00 -0.00 0.00 0.03 0.09 -0.01 0.02 0.00 0.05 17 6 -0.00 -0.00 0.00 -0.01 0.03 -0.00 -0.01 -0.01 -0.03 18 6 0.00 0.00 -0.00 -0.02 -0.03 -0.02 -0.02 0.01 -0.02 19 6 0.00 0.00 -0.00 -0.01 -0.04 -0.01 -0.01 0.02 0.01 20 6 -0.00 0.00 0.00 0.01 -0.07 0.02 0.01 0.01 -0.00 21 6 0.00 0.00 -0.00 0.03 -0.04 0.01 -0.00 -0.01 0.00 22 6 0.00 0.00 -0.00 0.02 -0.02 0.01 -0.03 -0.02 -0.01 23 1 0.00 0.00 -0.00 0.01 -0.06 -0.00 -0.05 -0.03 0.01 24 1 0.00 0.00 -0.00 0.02 -0.02 0.00 0.00 -0.03 0.02 25 1 -0.00 0.00 0.00 0.01 -0.07 0.02 0.03 0.01 0.00 26 1 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.02 0.03 0.03 27 1 0.00 0.00 -0.01 0.01 -0.06 -0.01 -0.05 0.02 -0.00 28 7 0.01 -0.01 0.00 0.09 0.03 -0.03 -0.05 0.07 -0.05 29 6 0.00 -0.01 0.00 0.11 -0.02 0.10 -0.02 -0.01 0.01 30 6 0.00 -0.00 -0.00 0.15 0.08 0.02 0.02 0.02 0.00 31 6 -0.16 -0.12 -0.04 -0.04 -0.00 -0.00 -0.00 -0.00 -0.01 32 6 0.15 0.13 0.05 -0.09 -0.02 0.01 -0.01 -0.01 -0.01 33 6 -0.01 0.00 0.00 0.05 0.12 0.04 0.02 0.00 0.01 34 6 -0.15 -0.11 -0.04 -0.07 -0.02 -0.02 -0.00 -0.01 0.00 35 6 0.16 0.13 0.04 -0.04 0.00 -0.04 -0.00 -0.01 -0.00 36 1 0.35 0.28 0.09 -0.17 -0.07 -0.06 -0.02 -0.03 -0.01 37 1 -0.35 -0.27 -0.09 -0.16 -0.13 -0.04 -0.02 -0.03 -0.01 38 1 -0.04 -0.01 -0.01 0.13 0.19 0.06 0.03 0.01 0.01 39 1 0.34 0.27 0.10 -0.19 -0.12 -0.03 -0.03 -0.02 -0.01 40 1 -0.35 -0.27 -0.10 -0.19 -0.06 -0.06 -0.02 -0.02 -0.01 41 1 0.01 -0.02 0.02 0.24 -0.13 0.33 0.02 -0.04 0.08 42 1 -0.02 -0.01 0.01 -0.16 -0.12 0.10 -0.11 -0.07 -0.01 43 6 0.00 -0.01 -0.00 0.06 -0.05 -0.05 -0.03 0.01 -0.02 44 6 0.00 -0.01 -0.00 0.03 -0.09 -0.05 0.00 -0.02 0.00 45 6 0.00 -0.01 -0.00 -0.02 0.02 -0.00 0.01 -0.00 0.02 46 6 -0.00 0.01 0.01 -0.03 0.05 0.02 0.00 0.01 0.01 47 6 0.00 -0.01 -0.00 -0.02 -0.09 -0.03 0.02 -0.01 -0.01 48 6 0.00 -0.01 -0.00 -0.03 0.03 0.04 0.01 0.01 -0.00 49 6 -0.00 0.02 0.01 -0.02 0.02 0.03 0.01 0.01 0.01 50 1 -0.01 0.03 0.02 -0.05 0.09 0.05 0.03 0.02 0.02 51 1 0.00 -0.01 -0.01 -0.03 0.10 0.06 0.01 0.03 0.00 52 1 0.01 -0.02 -0.01 -0.00 -0.17 -0.07 0.02 -0.02 -0.02 53 1 -0.01 0.03 0.02 -0.03 0.13 0.07 -0.02 0.02 0.01 54 1 0.00 -0.01 -0.01 -0.05 0.08 0.04 0.00 0.01 0.02 55 8 -0.00 -0.00 -0.01 0.01 -0.03 -0.06 -0.04 -0.01 -0.00 56 1 0.00 0.00 -0.00 0.08 0.09 0.00 0.08 -0.03 0.07 57 8 0.00 0.00 -0.01 -0.09 -0.00 0.00 0.01 -0.00 -0.08 58 1 -0.00 -0.00 -0.01 0.02 0.09 0.07 0.12 -0.05 0.04 37 38 39 A A A Frequencies -- 472.0473 488.8835 513.0160 Red. masses -- 3.3097 3.6661 3.9730 Frc consts -- 0.4345 0.5163 0.6161 IR Inten -- 0.1338 10.2223 48.9878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.13 -0.03 -0.04 0.00 -0.00 -0.03 -0.04 -0.02 2 6 0.12 -0.12 -0.01 0.00 0.03 -0.00 0.03 -0.03 0.00 3 1 0.19 -0.07 0.02 0.01 0.06 0.00 0.07 -0.03 0.02 4 1 0.13 0.08 0.04 0.01 0.08 0.00 0.04 0.06 0.03 5 1 0.28 -0.28 -0.00 0.05 -0.02 -0.00 0.10 -0.10 0.01 6 6 0.03 0.06 0.00 0.02 -0.00 0.03 0.01 0.01 -0.00 7 1 -0.03 0.15 0.24 0.03 -0.01 0.09 0.00 0.03 0.08 8 1 0.08 0.17 -0.03 0.08 -0.01 -0.04 0.05 0.04 -0.03 9 1 0.14 0.15 -0.16 0.04 -0.01 0.08 0.05 0.03 -0.04 10 6 -0.16 -0.09 0.01 -0.02 -0.03 -0.00 -0.06 -0.04 -0.00 11 1 -0.33 -0.16 0.00 0.02 -0.02 -0.01 -0.11 -0.06 -0.01 12 1 -0.13 0.05 0.01 -0.03 -0.06 -0.01 -0.05 0.01 -0.00 13 1 -0.18 -0.01 0.00 -0.03 -0.06 -0.01 -0.07 -0.02 -0.00 14 7 0.04 0.21 -0.01 0.02 0.02 -0.06 0.03 0.12 -0.01 15 6 0.02 0.10 -0.01 0.08 -0.01 -0.05 0.00 -0.06 -0.01 16 6 0.00 0.03 -0.01 -0.06 0.04 0.05 -0.04 -0.14 0.01 17 6 0.00 0.01 0.01 -0.18 0.02 0.23 0.09 -0.06 -0.07 18 6 0.00 -0.02 0.00 -0.01 -0.00 -0.03 0.05 0.02 0.04 19 6 0.00 -0.02 -0.00 0.05 -0.01 -0.11 0.00 0.03 0.06 20 6 0.00 -0.03 0.01 -0.10 -0.03 0.15 0.02 0.09 -0.07 21 6 0.01 -0.01 0.01 0.08 -0.03 -0.10 -0.06 0.05 0.02 22 6 0.02 -0.00 0.01 0.01 -0.02 -0.02 -0.01 0.03 -0.01 23 1 0.02 -0.00 0.01 0.14 -0.05 -0.22 -0.05 0.11 0.08 24 1 0.01 0.01 -0.00 0.23 -0.03 -0.32 -0.11 0.03 0.12 25 1 -0.00 -0.03 0.00 -0.16 -0.02 0.27 0.02 0.09 -0.11 26 1 0.01 -0.02 -0.01 0.22 0.01 -0.33 -0.08 -0.03 0.14 27 1 0.02 -0.03 0.01 0.16 -0.02 -0.25 -0.04 0.06 0.11 28 7 -0.01 0.00 -0.00 -0.08 0.03 -0.03 -0.09 -0.11 0.04 29 6 -0.08 0.00 -0.03 -0.00 -0.01 -0.01 0.05 -0.06 -0.06 30 6 -0.12 -0.07 -0.03 0.07 0.05 0.02 0.16 0.07 0.05 31 6 0.02 0.00 -0.01 -0.01 -0.00 0.00 -0.01 0.00 0.04 32 6 0.06 0.03 -0.00 -0.03 -0.02 -0.01 -0.08 -0.03 0.01 33 6 -0.05 -0.09 -0.03 0.04 0.04 0.01 0.05 0.12 0.02 34 6 0.06 0.02 0.02 -0.03 -0.02 -0.01 -0.08 -0.02 -0.04 35 6 0.03 -0.00 0.02 -0.01 -0.00 -0.00 -0.00 0.02 -0.01 36 1 0.13 0.06 0.03 -0.07 -0.05 -0.01 -0.16 -0.05 -0.01 37 1 0.14 0.11 0.04 -0.09 -0.07 -0.03 -0.21 -0.15 -0.07 38 1 -0.11 -0.14 -0.04 0.07 0.06 0.02 0.10 0.16 0.03 39 1 0.16 0.12 0.03 -0.09 -0.08 -0.03 -0.20 -0.18 -0.06 40 1 0.13 0.06 0.03 -0.07 -0.05 -0.02 -0.16 -0.07 -0.01 41 1 -0.12 0.08 -0.06 0.02 -0.07 -0.02 0.01 -0.16 -0.25 42 1 -0.02 0.02 -0.03 -0.01 -0.05 -0.03 0.20 -0.01 -0.06 43 6 -0.01 0.02 0.01 -0.05 0.01 -0.01 -0.10 -0.03 0.01 44 6 -0.01 0.03 0.02 -0.03 0.03 0.03 -0.07 0.10 0.08 45 6 0.00 -0.00 0.00 0.01 -0.01 0.02 0.02 -0.01 0.04 46 6 0.00 -0.02 -0.01 0.02 -0.02 0.00 0.04 -0.05 0.00 47 6 -0.00 0.02 0.01 0.02 0.04 0.00 0.05 0.09 0.02 48 6 0.01 -0.01 -0.01 0.02 -0.01 -0.02 0.03 -0.03 -0.06 49 6 0.01 -0.01 -0.00 0.01 0.01 -0.00 0.01 0.03 -0.02 50 1 0.01 -0.04 -0.02 0.05 -0.02 -0.01 0.08 -0.04 -0.04 51 1 0.01 -0.03 -0.02 0.02 -0.05 -0.04 0.03 -0.17 -0.09 52 1 -0.01 0.05 0.02 0.02 0.06 0.01 0.04 0.14 0.04 53 1 0.01 -0.05 -0.02 -0.00 -0.06 -0.02 0.02 -0.17 -0.07 54 1 0.01 -0.02 -0.00 0.03 -0.04 -0.01 0.07 -0.10 -0.04 55 8 -0.01 0.01 0.03 -0.00 -0.01 -0.02 -0.02 -0.03 -0.03 56 1 0.01 0.02 -0.00 -0.11 0.21 -0.03 -0.08 -0.21 0.03 57 8 0.01 -0.01 0.01 0.14 -0.03 0.03 0.04 0.02 0.01 58 1 0.02 0.14 0.00 -0.01 0.01 -0.11 -0.04 -0.05 -0.03 40 41 42 A A A Frequencies -- 570.6205 607.7223 630.2573 Red. masses -- 4.5336 5.8631 5.2603 Frc consts -- 0.8697 1.2758 1.2311 IR Inten -- 24.7171 31.9346 34.7810 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 0.02 -0.01 0.02 0.02 -0.01 0.01 2 6 -0.01 -0.00 -0.00 0.02 -0.03 -0.00 0.01 -0.03 -0.00 3 1 -0.03 0.01 -0.01 0.01 -0.02 -0.01 0.02 -0.04 -0.00 4 1 -0.01 -0.06 -0.02 0.02 -0.04 -0.01 0.01 -0.03 0.00 5 1 -0.05 0.04 -0.02 0.02 -0.04 -0.01 0.01 -0.03 0.00 6 6 -0.01 -0.00 0.01 -0.01 0.00 0.02 -0.00 0.00 -0.00 7 1 -0.01 -0.01 -0.04 -0.02 0.01 0.02 -0.02 0.01 -0.02 8 1 -0.04 -0.01 0.04 -0.03 0.01 0.05 -0.04 0.01 0.04 9 1 -0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.04 10 6 0.03 0.03 0.00 0.00 0.01 -0.00 0.01 0.01 0.00 11 1 0.04 0.03 0.00 -0.04 -0.01 -0.02 -0.01 0.00 -0.00 12 1 0.04 0.02 -0.00 0.03 0.07 -0.02 0.02 0.04 0.00 13 1 0.03 0.02 -0.00 -0.04 0.00 -0.02 0.01 0.02 -0.00 14 7 -0.02 -0.07 0.01 0.01 0.07 0.01 -0.03 0.04 0.04 15 6 0.00 0.10 0.01 -0.05 -0.11 -0.02 -0.05 -0.06 0.02 16 6 0.06 0.13 -0.04 -0.02 -0.12 -0.09 0.10 -0.10 -0.11 17 6 -0.01 0.08 -0.03 -0.00 -0.07 0.07 -0.01 -0.10 0.06 18 6 -0.04 -0.02 -0.03 0.05 0.04 0.06 0.04 0.03 0.08 19 6 -0.03 -0.03 -0.01 0.03 0.04 -0.02 0.05 0.04 -0.01 20 6 0.03 -0.09 0.01 -0.06 0.08 0.02 -0.06 0.10 0.03 21 6 0.04 -0.01 0.04 -0.04 -0.03 -0.07 -0.04 -0.03 -0.08 22 6 0.03 0.01 0.02 -0.03 -0.03 0.02 -0.07 -0.04 0.02 23 1 0.01 -0.07 0.00 0.04 0.05 -0.03 0.04 0.05 -0.08 24 1 0.00 0.03 0.03 0.06 -0.06 -0.16 0.11 -0.10 -0.21 25 1 0.02 -0.09 0.00 -0.01 0.09 0.02 0.00 0.11 0.00 26 1 -0.02 0.04 0.01 0.07 -0.05 -0.14 0.13 -0.07 -0.18 27 1 -0.01 -0.07 -0.00 0.08 0.07 -0.02 0.08 0.09 -0.07 28 7 0.09 -0.01 -0.07 -0.05 0.06 -0.08 0.14 -0.03 -0.07 29 6 0.13 -0.12 -0.01 0.12 -0.18 -0.06 -0.06 0.06 -0.03 30 6 0.02 -0.14 -0.03 0.07 -0.17 -0.01 -0.03 0.09 0.01 31 6 -0.03 -0.01 0.06 -0.05 -0.01 0.12 0.04 0.02 -0.04 32 6 -0.01 0.04 0.07 -0.03 0.06 0.08 0.00 -0.04 -0.04 33 6 -0.13 0.07 -0.00 -0.15 0.12 -0.02 0.09 -0.04 0.01 34 6 0.02 0.06 -0.06 0.05 0.04 -0.14 -0.05 -0.02 0.07 35 6 -0.01 0.00 -0.07 0.02 -0.03 -0.10 -0.00 0.03 0.07 36 1 -0.02 0.11 0.00 -0.05 0.09 -0.00 -0.00 -0.05 0.01 37 1 0.16 0.05 0.01 0.20 -0.01 -0.05 -0.17 -0.02 0.01 38 1 -0.14 0.07 0.00 -0.16 0.11 0.05 0.08 -0.05 -0.03 39 1 0.14 0.05 0.04 0.15 0.02 0.01 -0.13 -0.06 -0.02 40 1 -0.02 0.12 0.03 -0.08 0.13 0.07 0.02 -0.08 -0.02 41 1 0.14 -0.07 0.09 0.05 -0.14 -0.20 -0.02 0.10 0.12 42 1 0.06 -0.20 -0.03 0.27 -0.18 -0.09 -0.17 0.02 -0.03 43 6 -0.02 -0.01 -0.08 0.10 0.12 0.07 0.09 0.02 -0.11 44 6 -0.04 0.18 0.12 0.11 -0.02 -0.07 0.11 0.05 0.08 45 6 -0.01 0.02 0.08 -0.03 0.00 -0.10 0.11 0.06 0.06 46 6 0.00 -0.10 -0.02 -0.04 0.05 -0.03 0.04 0.04 -0.18 47 6 -0.02 0.13 0.05 -0.09 -0.09 0.01 -0.13 0.06 -0.01 48 6 0.05 -0.09 -0.05 0.01 0.00 0.09 -0.09 -0.06 -0.03 49 6 0.02 0.05 0.06 0.03 -0.04 0.02 -0.02 -0.05 0.21 50 1 0.10 -0.13 -0.02 -0.10 0.05 0.04 0.00 -0.15 0.16 51 1 0.11 -0.34 -0.20 0.03 0.17 0.11 0.07 -0.14 -0.24 52 1 -0.03 0.16 0.03 -0.10 -0.06 0.01 -0.07 -0.03 0.11 53 1 0.02 -0.37 -0.17 0.05 0.19 0.07 0.07 -0.13 -0.27 54 1 0.02 -0.19 -0.01 -0.10 0.07 -0.01 0.01 -0.13 0.12 55 8 -0.12 -0.07 0.01 0.01 0.11 0.18 -0.11 -0.04 0.05 56 1 0.12 0.15 -0.04 -0.01 -0.05 -0.11 0.18 -0.06 -0.11 57 8 -0.04 -0.03 -0.01 -0.01 0.04 0.02 -0.07 0.04 -0.02 58 1 0.02 0.04 0.03 -0.00 -0.03 0.04 -0.04 -0.04 0.06 43 44 45 A A A Frequencies -- 632.5590 633.6576 635.9220 Red. masses -- 5.9717 6.0862 6.2167 Frc consts -- 1.4078 1.4398 1.4812 IR Inten -- 6.5932 3.9486 1.5919 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.01 2 6 0.01 -0.03 -0.00 -0.01 0.01 0.00 -0.00 0.01 0.00 3 1 0.00 -0.02 -0.01 0.01 -0.01 0.01 0.01 -0.00 0.01 4 1 0.02 -0.06 -0.02 -0.01 0.04 0.02 -0.01 0.03 0.01 5 1 0.00 -0.02 -0.01 0.00 0.00 0.01 0.01 -0.00 0.01 6 6 -0.01 0.00 0.02 0.01 0.00 -0.03 0.01 0.00 -0.01 7 1 -0.02 0.01 -0.00 0.01 0.00 -0.02 0.01 -0.00 -0.00 8 1 -0.04 0.01 0.06 0.02 0.00 -0.04 0.01 0.00 -0.03 9 1 -0.02 0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 -0.01 10 6 0.02 0.02 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 11 1 -0.01 0.01 -0.01 0.00 -0.01 0.02 -0.01 -0.01 0.01 12 1 0.04 0.06 -0.01 -0.03 -0.04 0.01 -0.02 -0.02 0.01 13 1 -0.00 0.02 -0.01 0.01 0.00 0.01 -0.00 -0.00 0.00 14 7 -0.02 0.02 0.01 -0.01 -0.01 0.02 0.01 0.02 0.01 15 6 -0.04 -0.02 -0.01 0.01 0.00 0.03 0.00 -0.03 0.01 16 6 0.03 -0.02 -0.09 0.07 -0.05 0.00 0.01 -0.04 0.01 17 6 0.03 -0.01 0.05 -0.10 -0.07 -0.04 -0.03 -0.04 -0.01 18 6 0.05 0.10 0.06 -0.10 -0.22 -0.04 -0.02 -0.07 -0.00 19 6 -0.07 0.07 -0.06 0.23 -0.15 0.14 0.08 -0.04 0.05 20 6 -0.06 0.01 -0.02 0.07 0.08 0.09 0.02 0.05 0.03 21 6 -0.06 -0.11 -0.05 0.11 0.24 0.04 0.02 0.07 0.00 22 6 0.06 -0.07 0.07 -0.22 0.14 -0.12 -0.08 0.04 -0.05 23 1 0.12 0.01 0.02 -0.22 0.05 -0.18 -0.08 0.02 -0.06 24 1 -0.04 -0.07 -0.14 0.26 0.09 0.05 0.09 0.00 0.01 25 1 0.08 0.04 0.04 -0.20 0.01 -0.12 -0.07 0.03 -0.03 26 1 -0.04 -0.01 -0.14 0.30 -0.07 0.09 0.10 -0.03 0.03 27 1 0.12 0.06 0.02 -0.18 -0.08 -0.15 -0.06 -0.01 -0.04 28 7 0.07 -0.03 -0.03 0.02 0.01 -0.05 -0.02 0.04 -0.03 29 6 -0.06 0.05 -0.02 -0.04 -0.00 -0.03 0.06 0.01 -0.01 30 6 -0.02 0.07 0.01 -0.01 0.02 0.05 0.03 -0.02 -0.13 31 6 0.03 0.01 -0.04 -0.04 0.05 0.05 0.15 -0.15 -0.19 32 6 0.00 -0.03 -0.03 -0.04 0.06 -0.08 0.13 -0.21 0.23 33 6 0.07 -0.04 0.01 0.04 -0.00 -0.04 -0.06 -0.01 0.13 34 6 -0.04 -0.01 0.06 0.04 -0.05 -0.05 -0.16 0.16 0.21 35 6 -0.00 0.03 0.05 0.04 -0.05 0.08 -0.13 0.19 -0.20 36 1 -0.00 -0.04 0.01 -0.01 -0.06 0.08 -0.02 0.15 -0.26 37 1 -0.14 -0.01 0.01 -0.05 -0.03 -0.10 0.00 0.06 0.31 38 1 0.06 -0.04 -0.03 0.01 -0.03 0.07 0.00 0.08 -0.25 39 1 -0.10 -0.04 -0.02 -0.07 0.00 -0.10 0.12 -0.09 0.31 40 1 0.02 -0.07 -0.02 -0.03 -0.03 0.08 0.09 0.03 -0.25 41 1 -0.03 0.05 0.05 -0.02 -0.00 0.05 0.03 0.02 -0.08 42 1 -0.12 0.03 -0.02 -0.10 -0.05 -0.03 0.11 0.03 -0.01 43 6 0.06 -0.05 -0.03 0.04 0.01 -0.02 -0.01 0.02 -0.01 44 6 0.00 0.10 -0.08 0.03 0.04 -0.04 0.00 0.00 -0.01 45 6 -0.23 0.05 -0.11 -0.09 0.02 -0.05 -0.03 -0.00 -0.01 46 6 -0.13 -0.15 0.16 -0.06 -0.05 0.05 -0.02 -0.01 0.02 47 6 -0.02 -0.01 0.13 -0.03 -0.01 0.05 -0.00 -0.01 0.01 48 6 0.26 -0.06 0.13 0.11 -0.03 0.07 0.03 -0.00 0.02 49 6 0.13 0.13 -0.14 0.06 0.04 -0.04 0.02 0.01 -0.02 50 1 -0.02 0.05 -0.22 -0.02 0.01 -0.07 -0.00 0.02 -0.02 51 1 0.23 -0.20 0.13 0.11 -0.06 0.05 0.02 0.01 0.03 52 1 -0.12 0.10 -0.16 -0.07 0.03 -0.06 -0.02 0.01 -0.02 53 1 0.06 -0.25 0.15 0.03 -0.08 0.05 -0.00 -0.00 0.04 54 1 -0.17 0.02 -0.20 -0.08 0.01 -0.07 -0.02 0.01 -0.02 55 8 -0.06 -0.00 -0.00 -0.04 0.01 0.03 0.00 0.00 0.01 56 1 0.05 0.02 -0.10 0.13 -0.06 0.02 0.03 -0.04 0.02 57 8 -0.03 0.01 0.01 -0.03 0.01 -0.03 -0.00 0.01 -0.01 58 1 -0.01 -0.00 0.04 0.02 0.09 0.01 -0.02 -0.04 -0.00 46 47 48 A A A Frequencies -- 658.1840 681.6538 700.9936 Red. masses -- 4.5961 2.6808 1.8041 Frc consts -- 1.1731 0.7339 0.5223 IR Inten -- 30.0574 11.5765 75.8735 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.06 -0.03 0.01 -0.03 0.02 -0.01 0.01 2 6 -0.04 0.08 0.02 -0.03 0.06 0.01 0.03 -0.06 -0.01 3 1 0.02 0.02 0.04 -0.00 0.03 0.02 0.02 -0.06 -0.01 4 1 -0.06 0.20 0.08 -0.04 0.12 0.04 0.03 -0.07 -0.02 5 1 0.01 0.04 0.06 -0.01 0.05 0.03 0.02 -0.06 -0.01 6 6 0.04 0.00 -0.12 0.03 0.00 -0.08 -0.02 -0.00 0.05 7 1 0.05 -0.01 -0.07 0.03 0.00 -0.06 -0.03 0.01 0.03 8 1 0.10 -0.01 -0.18 0.06 0.01 -0.11 -0.05 0.02 0.09 9 1 0.06 -0.00 -0.07 0.04 0.00 -0.06 -0.02 0.01 0.02 10 6 -0.07 -0.06 0.00 -0.05 -0.04 0.00 0.04 0.04 -0.00 11 1 -0.02 -0.05 0.05 -0.01 -0.04 0.03 0.03 0.04 -0.01 12 1 -0.14 -0.17 0.05 -0.08 -0.11 0.03 0.06 0.07 -0.01 13 1 0.01 -0.04 0.04 -0.00 -0.03 0.02 0.03 0.04 -0.01 14 7 0.02 0.00 0.06 0.00 -0.10 0.04 -0.07 -0.05 -0.01 15 6 0.07 -0.03 0.10 0.11 0.12 0.07 -0.01 0.07 -0.03 16 6 0.11 -0.06 0.17 0.03 0.02 0.13 0.00 -0.01 -0.08 17 6 0.02 -0.12 0.02 0.01 -0.01 0.00 0.01 -0.05 0.01 18 6 0.06 0.04 0.05 0.03 0.02 -0.01 0.04 -0.01 0.04 19 6 0.04 0.06 0.00 -0.02 0.02 -0.00 0.03 -0.01 0.04 20 6 -0.04 0.13 -0.00 0.01 0.00 -0.03 -0.02 0.05 0.01 21 6 -0.09 -0.09 -0.09 -0.02 -0.04 -0.00 -0.04 -0.01 -0.01 22 6 -0.08 -0.08 -0.03 0.02 -0.02 -0.01 -0.04 -0.02 0.00 23 1 -0.07 0.02 0.01 -0.00 0.01 0.04 0.07 0.04 -0.12 24 1 -0.01 -0.19 -0.04 -0.08 -0.04 0.08 0.09 -0.06 -0.14 25 1 0.01 0.15 0.08 0.01 0.01 0.06 0.07 0.04 -0.14 26 1 0.01 -0.06 -0.02 -0.09 0.01 0.08 0.11 -0.08 -0.11 27 1 -0.02 0.12 0.04 -0.02 0.02 0.06 0.10 0.02 -0.08 28 7 0.02 0.14 -0.04 -0.05 -0.02 -0.03 -0.00 0.01 -0.00 29 6 0.12 0.08 0.12 -0.09 -0.09 -0.10 0.02 0.02 0.02 30 6 -0.01 -0.03 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 31 6 -0.07 -0.02 0.00 0.04 0.01 0.02 -0.01 -0.01 -0.00 32 6 0.02 0.06 -0.00 -0.01 -0.04 0.01 0.00 0.00 0.00 33 6 -0.07 -0.03 -0.02 0.03 0.04 0.01 -0.01 -0.00 -0.00 34 6 0.07 0.01 -0.03 -0.03 -0.01 0.00 0.00 0.00 -0.00 35 6 -0.03 -0.06 -0.02 0.03 0.04 0.00 -0.00 -0.00 -0.00 36 1 0.05 0.02 0.02 -0.04 -0.01 -0.01 0.01 0.01 -0.00 37 1 0.24 0.13 0.02 -0.14 -0.10 -0.03 0.03 0.02 0.01 38 1 -0.03 -0.01 0.05 -0.01 0.00 -0.03 0.01 0.01 0.01 39 1 0.19 0.17 0.03 -0.12 -0.13 -0.02 0.03 0.03 0.01 40 1 0.02 0.05 0.03 -0.02 -0.03 -0.00 0.01 0.02 0.00 41 1 0.18 0.08 0.28 -0.10 -0.08 -0.12 0.02 0.01 0.01 42 1 -0.06 -0.02 0.10 -0.05 -0.08 -0.10 0.02 0.01 0.01 43 6 -0.07 0.03 -0.08 0.04 -0.01 0.02 -0.00 -0.02 0.03 44 6 -0.06 -0.01 0.01 0.05 0.02 -0.01 -0.06 -0.01 0.02 45 6 -0.02 -0.03 0.05 0.00 0.02 -0.05 0.00 -0.03 0.04 46 6 -0.02 -0.04 0.07 0.00 0.02 -0.05 0.00 -0.01 0.06 47 6 0.05 0.02 -0.01 -0.05 -0.02 0.01 0.07 0.01 -0.02 48 6 0.03 0.01 -0.02 0.01 -0.02 0.03 -0.04 0.03 -0.04 49 6 0.00 0.02 -0.03 0.02 -0.01 0.03 -0.04 0.00 -0.05 50 1 0.06 0.01 -0.03 -0.03 0.00 0.03 0.02 -0.03 -0.06 51 1 -0.01 -0.03 0.00 0.05 0.03 0.00 -0.09 -0.02 0.00 52 1 0.04 0.03 -0.06 -0.05 -0.01 0.03 0.08 -0.04 -0.03 53 1 -0.08 -0.06 0.04 0.06 0.04 -0.02 -0.07 -0.03 0.03 54 1 0.01 -0.02 0.02 -0.03 0.02 -0.01 0.05 -0.04 -0.01 55 8 0.01 -0.06 -0.07 -0.02 0.03 0.04 0.02 0.00 -0.00 56 1 0.20 -0.12 0.21 0.14 -0.02 0.17 -0.02 -0.03 -0.08 57 8 -0.03 0.01 -0.07 0.00 -0.02 -0.05 -0.00 0.01 0.01 58 1 -0.04 -0.09 0.00 0.24 0.71 -0.00 0.20 0.82 -0.02 49 50 51 A A A Frequencies -- 709.0068 711.7758 714.2033 Red. masses -- 1.8907 1.7671 1.6896 Frc consts -- 0.5600 0.5275 0.5078 IR Inten -- 44.7674 78.0770 85.3567 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 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 3 1 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 4 1 0.00 -0.02 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 5 1 0.00 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 6 6 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 7 1 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 -0.00 -0.00 8 1 -0.01 0.00 0.02 -0.01 0.00 0.01 0.00 -0.00 -0.00 9 1 -0.01 0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 10 6 0.01 0.01 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 11 1 0.01 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 12 1 0.01 0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 13 1 0.01 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 14 7 -0.01 -0.01 -0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 15 6 -0.00 0.02 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 16 6 0.01 -0.00 -0.03 -0.02 -0.00 -0.00 0.01 0.00 -0.00 17 6 0.06 0.00 -0.08 0.01 -0.00 -0.01 -0.00 -0.00 0.00 18 6 -0.04 0.00 0.07 -0.00 -0.00 0.01 0.00 -0.00 0.00 19 6 0.08 -0.00 -0.12 0.02 -0.00 -0.01 -0.00 0.00 0.01 20 6 -0.05 -0.00 0.07 -0.01 0.00 0.01 -0.00 0.00 0.00 21 6 0.09 0.00 -0.12 0.01 0.00 -0.02 -0.01 -0.00 0.00 22 6 -0.04 0.00 0.07 -0.01 0.00 0.01 -0.00 -0.00 -0.00 23 1 -0.28 0.01 0.42 -0.04 0.01 0.06 0.02 -0.00 -0.03 24 1 -0.07 0.02 0.10 -0.02 -0.00 0.02 0.02 -0.01 -0.03 25 1 -0.34 0.00 0.48 -0.05 0.00 0.07 0.03 0.00 -0.04 26 1 -0.08 0.00 0.10 -0.02 -0.01 0.03 0.02 -0.00 -0.03 27 1 -0.29 0.00 0.41 -0.04 -0.00 0.06 0.02 0.00 -0.03 28 7 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 0.01 -0.00 29 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.00 0.01 30 6 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.06 -0.06 -0.02 31 6 0.01 0.01 0.00 -0.02 -0.01 -0.01 0.05 0.03 0.02 32 6 -0.01 -0.01 -0.00 0.02 0.02 0.00 -0.10 -0.08 -0.02 33 6 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.04 0.05 0.01 34 6 -0.01 -0.01 -0.00 0.02 0.01 0.00 -0.10 -0.08 -0.04 35 6 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.06 0.04 0.00 36 1 0.03 0.02 0.01 -0.05 -0.04 -0.02 0.37 0.30 0.09 37 1 -0.01 -0.01 -0.00 0.01 0.00 0.00 0.15 0.09 0.03 38 1 0.03 0.03 0.01 -0.06 -0.05 -0.01 0.44 0.36 0.13 39 1 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.15 0.10 0.04 40 1 0.03 0.02 0.01 -0.06 -0.04 -0.02 0.36 0.30 0.10 41 1 -0.01 0.00 -0.02 0.01 0.00 0.00 -0.01 0.03 0.02 42 1 0.00 0.00 -0.01 0.01 0.01 0.02 -0.02 -0.01 0.01 43 6 0.00 0.00 0.01 0.01 -0.03 0.02 -0.01 0.02 -0.01 44 6 -0.02 0.01 0.01 0.02 -0.09 -0.04 -0.01 -0.02 -0.00 45 6 0.00 -0.02 0.01 -0.01 0.06 0.02 -0.00 -0.00 0.01 46 6 -0.00 0.01 0.02 0.03 -0.12 -0.07 0.00 -0.03 0.00 47 6 0.02 -0.00 -0.01 -0.01 0.06 0.03 0.01 0.01 -0.00 48 6 -0.01 0.02 -0.00 0.01 -0.12 -0.06 0.00 -0.02 -0.02 49 6 -0.01 -0.01 -0.02 -0.02 0.07 0.03 -0.01 0.01 -0.00 50 1 0.01 -0.05 -0.04 -0.08 0.42 0.21 -0.01 0.09 0.04 51 1 -0.03 -0.02 -0.00 -0.04 0.14 0.07 -0.02 0.06 0.03 52 1 0.03 -0.06 -0.04 -0.10 0.50 0.27 -0.01 0.12 0.05 53 1 -0.02 -0.02 0.00 -0.02 0.16 0.07 -0.03 0.06 0.04 54 1 0.02 -0.06 -0.02 -0.09 0.45 0.20 -0.02 0.10 0.05 55 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 -0.00 0.00 56 1 0.02 -0.05 -0.01 -0.03 -0.01 -0.00 0.02 0.00 -0.00 57 8 -0.01 -0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 58 1 0.01 0.07 -0.00 0.04 0.15 -0.01 -0.02 -0.07 0.00 52 53 54 A A A Frequencies -- 727.7584 747.1193 756.1895 Red. masses -- 2.1836 3.1205 2.7288 Frc consts -- 0.6814 1.0263 0.9194 IR Inten -- 25.4462 81.4873 63.3169 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 2 6 -0.01 0.01 0.00 0.03 -0.07 -0.02 -0.00 0.01 0.00 3 1 -0.01 0.02 0.00 0.03 -0.07 -0.02 0.02 -0.01 0.01 4 1 -0.01 0.00 0.00 0.03 -0.07 -0.02 -0.01 0.04 0.01 5 1 -0.02 0.02 0.00 0.03 -0.08 -0.02 0.01 -0.01 0.01 6 6 0.01 0.00 -0.02 -0.03 0.00 0.07 0.01 -0.00 -0.02 7 1 0.01 -0.00 -0.03 -0.03 -0.00 0.09 -0.00 0.01 -0.03 8 1 -0.00 -0.01 -0.01 -0.02 -0.00 0.06 -0.00 0.02 -0.00 9 1 -0.00 -0.00 -0.02 -0.03 -0.00 0.10 0.01 0.01 -0.05 10 6 -0.00 -0.00 0.00 0.06 0.06 -0.01 -0.02 -0.02 0.00 11 1 0.01 -0.00 0.01 0.08 0.07 -0.00 -0.04 -0.03 -0.00 12 1 -0.02 -0.02 0.01 0.05 0.04 -0.00 -0.00 0.01 -0.00 13 1 0.01 -0.00 0.01 0.08 0.07 -0.00 -0.04 -0.02 -0.00 14 7 -0.00 -0.01 0.02 -0.06 -0.01 -0.05 0.00 0.01 0.03 15 6 0.02 0.08 0.03 0.00 0.12 -0.05 -0.01 -0.16 0.02 16 6 0.08 0.01 -0.05 -0.06 0.04 0.03 0.01 -0.07 0.01 17 6 0.02 -0.00 -0.02 -0.05 -0.05 0.08 0.02 0.05 -0.05 18 6 -0.02 0.01 0.03 0.09 -0.01 -0.02 -0.09 0.02 -0.02 19 6 -0.01 0.00 -0.00 0.05 -0.02 0.05 -0.07 0.02 -0.06 20 6 -0.02 -0.00 0.03 0.04 0.06 -0.08 -0.01 -0.07 0.04 21 6 -0.00 -0.01 -0.00 -0.05 -0.03 -0.03 0.06 0.05 0.04 22 6 -0.01 -0.00 0.03 0.00 -0.03 -0.09 0.03 0.04 0.07 23 1 0.06 0.00 -0.07 -0.10 0.03 0.08 0.06 -0.02 -0.01 24 1 0.11 -0.01 -0.16 -0.24 -0.09 0.34 0.10 0.14 -0.15 25 1 0.10 -0.00 -0.12 -0.20 0.06 0.25 0.08 -0.07 -0.09 26 1 0.11 0.00 -0.17 -0.19 -0.10 0.35 0.05 0.13 -0.16 27 1 0.06 0.00 -0.07 -0.02 0.02 0.10 -0.03 -0.03 -0.04 28 7 0.06 -0.05 0.00 0.01 -0.04 0.03 0.02 -0.05 0.02 29 6 -0.06 -0.05 -0.06 0.02 0.01 0.01 0.03 0.01 0.02 30 6 -0.01 -0.02 -0.01 0.01 0.02 0.01 0.04 0.05 0.01 31 6 0.03 0.01 0.02 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 32 6 0.01 -0.01 0.02 0.00 0.01 -0.01 0.00 0.02 -0.02 33 6 0.03 0.03 0.01 -0.01 -0.02 -0.01 -0.02 -0.04 -0.01 34 6 0.01 0.01 -0.00 -0.00 0.00 0.01 -0.00 0.01 0.02 35 6 0.03 0.02 0.00 -0.02 -0.01 0.01 -0.03 -0.02 0.01 36 1 -0.13 -0.09 -0.03 0.02 0.01 0.01 0.03 0.01 0.02 37 1 -0.21 -0.17 -0.06 0.06 0.07 0.02 0.13 0.15 0.05 38 1 -0.19 -0.14 -0.07 0.06 0.03 0.01 0.12 0.07 0.03 39 1 -0.19 -0.19 -0.05 0.06 0.07 0.02 0.13 0.15 0.04 40 1 -0.11 -0.09 -0.02 0.02 0.01 -0.00 0.02 0.02 -0.01 41 1 -0.07 -0.00 -0.05 0.03 -0.02 0.02 0.05 -0.04 0.02 42 1 -0.03 -0.04 -0.06 -0.00 0.01 0.02 0.01 0.01 0.02 43 6 -0.05 0.14 -0.05 -0.11 0.13 -0.11 -0.08 0.10 -0.10 44 6 -0.05 0.01 0.03 0.03 0.07 0.02 0.01 0.07 0.03 45 6 0.00 -0.08 0.05 0.01 -0.03 -0.04 0.01 -0.04 -0.02 46 6 -0.02 -0.04 0.07 -0.02 0.03 -0.03 -0.02 0.02 -0.01 47 6 0.06 -0.03 -0.04 -0.05 -0.06 -0.02 -0.03 -0.06 -0.02 48 6 -0.01 0.01 -0.04 0.07 -0.00 0.06 0.05 0.00 0.04 49 6 -0.01 -0.03 -0.05 0.07 -0.06 0.04 0.05 -0.06 0.03 50 1 0.01 0.15 0.06 0.02 0.04 0.09 0.02 0.04 0.07 51 1 -0.11 0.26 0.14 0.10 0.26 0.10 0.06 0.25 0.10 52 1 -0.00 0.25 0.06 -0.10 0.15 0.04 -0.08 0.16 0.04 53 1 -0.17 0.23 0.19 -0.01 0.24 0.09 -0.04 0.23 0.10 54 1 -0.01 0.12 0.11 -0.04 0.02 0.03 -0.03 0.01 0.03 55 8 0.03 -0.00 0.05 -0.00 -0.07 -0.01 -0.01 -0.07 -0.01 56 1 0.14 -0.03 -0.02 -0.09 0.11 -0.01 -0.01 -0.09 0.02 57 8 -0.03 -0.02 -0.02 0.02 -0.03 0.02 0.01 0.05 -0.01 58 1 -0.11 -0.36 0.03 -0.06 -0.02 -0.06 0.17 0.62 -0.01 55 56 57 A A A Frequencies -- 769.6241 781.0139 801.1708 Red. masses -- 2.4926 2.8396 3.2590 Frc consts -- 0.8699 1.0205 1.2325 IR Inten -- 27.6320 16.8832 19.7730 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.01 0.02 0.12 -0.03 0.08 2 6 -0.00 0.02 0.01 -0.02 0.05 0.02 -0.04 0.16 0.06 3 1 -0.03 0.04 -0.01 -0.04 0.08 0.01 -0.17 0.27 0.00 4 1 -0.00 -0.03 -0.01 -0.01 0.01 -0.01 -0.01 -0.06 -0.05 5 1 -0.03 0.04 -0.01 -0.05 0.08 0.01 -0.17 0.28 -0.00 6 6 -0.00 0.00 0.00 0.02 -0.00 -0.04 0.06 -0.01 -0.08 7 1 0.01 -0.01 0.00 0.02 0.00 -0.08 0.04 0.01 -0.18 8 1 0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.03 0.01 0.02 9 1 -0.00 -0.01 0.02 0.02 0.00 -0.08 0.04 0.01 -0.18 10 6 -0.00 -0.00 -0.00 -0.04 -0.04 0.01 -0.10 -0.14 0.04 11 1 0.01 0.00 0.00 -0.07 -0.06 -0.01 -0.25 -0.18 -0.04 12 1 -0.01 -0.02 -0.00 -0.01 -0.00 -0.01 0.01 0.06 -0.04 13 1 0.01 -0.01 0.00 -0.07 -0.05 -0.00 -0.27 -0.18 -0.03 14 7 0.01 -0.04 -0.02 0.03 -0.00 0.02 0.13 -0.05 -0.03 15 6 0.04 0.19 0.00 -0.01 -0.01 0.01 -0.08 0.05 -0.05 16 6 -0.03 0.02 -0.01 0.04 -0.00 -0.07 -0.11 0.03 -0.13 17 6 0.08 -0.02 -0.10 -0.06 0.00 0.09 -0.00 -0.01 -0.00 18 6 -0.00 0.00 0.07 0.02 -0.00 -0.04 0.04 -0.01 0.03 19 6 0.02 -0.01 0.01 -0.00 -0.00 0.00 0.05 -0.03 0.03 20 6 -0.05 0.01 0.06 0.04 -0.00 -0.05 -0.01 0.03 -0.01 21 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.02 22 6 -0.03 -0.00 0.05 0.02 0.00 -0.03 -0.01 -0.01 -0.01 23 1 0.03 0.03 -0.02 -0.00 -0.00 0.00 -0.01 0.02 0.01 24 1 0.20 -0.02 -0.30 -0.15 0.01 0.22 -0.03 -0.04 0.03 25 1 0.17 0.01 -0.27 -0.14 0.00 0.20 -0.07 0.02 0.01 26 1 0.22 -0.06 -0.29 -0.15 0.01 0.22 0.01 -0.10 0.04 27 1 0.05 0.00 -0.00 -0.00 -0.01 0.00 0.04 0.00 0.03 28 7 -0.07 -0.03 0.03 0.04 -0.05 -0.06 0.01 -0.01 0.02 29 6 0.00 -0.03 -0.02 0.01 -0.08 -0.10 0.04 0.05 0.07 30 6 0.08 0.08 0.02 0.09 0.11 0.03 -0.05 -0.04 -0.01 31 6 -0.05 -0.02 -0.03 -0.05 -0.02 -0.05 0.01 0.01 -0.00 32 6 0.00 0.02 -0.02 -0.00 0.03 -0.05 -0.00 0.00 0.00 33 6 -0.04 -0.06 -0.02 -0.03 -0.09 -0.03 0.02 0.02 0.01 34 6 -0.01 0.01 0.03 -0.04 0.02 0.07 0.01 -0.00 -0.01 35 6 -0.05 -0.03 0.01 -0.07 -0.03 0.06 0.02 0.01 -0.01 36 1 0.03 0.01 0.02 0.00 -0.00 0.06 0.01 0.01 -0.01 37 1 0.22 0.24 0.08 0.20 0.33 0.11 -0.09 -0.11 -0.03 38 1 0.22 0.15 0.05 0.29 0.17 0.04 -0.12 -0.09 -0.02 39 1 0.22 0.23 0.06 0.23 0.29 0.06 -0.10 -0.08 -0.03 40 1 0.03 0.02 -0.01 0.02 -0.01 -0.02 0.02 0.02 -0.00 41 1 0.02 -0.14 -0.08 0.08 -0.19 -0.01 0.00 0.10 0.02 42 1 0.02 -0.01 -0.01 -0.09 -0.14 -0.11 0.09 0.07 0.07 43 6 -0.02 -0.04 0.04 0.09 -0.00 0.04 -0.02 -0.01 -0.01 44 6 0.02 0.02 -0.00 -0.03 0.02 0.02 -0.01 0.05 0.02 45 6 0.01 0.02 -0.05 -0.00 -0.04 0.04 0.01 -0.01 -0.02 46 6 0.01 0.03 -0.05 -0.00 -0.03 0.06 0.00 0.01 -0.02 47 6 -0.04 -0.02 0.01 0.06 -0.00 -0.02 -0.01 -0.03 -0.01 48 6 0.03 -0.01 0.03 -0.06 0.01 -0.05 0.02 -0.00 0.02 49 6 0.02 -0.01 0.02 -0.04 0.01 -0.05 0.02 -0.02 0.01 50 1 -0.01 -0.00 0.02 -0.01 0.02 -0.04 0.01 -0.01 0.01 51 1 0.06 0.03 0.01 -0.14 0.05 0.05 0.02 0.11 0.05 52 1 -0.04 -0.01 0.03 0.04 0.09 0.04 -0.04 0.09 0.05 53 1 0.08 0.05 -0.03 -0.11 0.05 0.08 0.00 0.11 0.04 54 1 -0.01 0.00 -0.03 0.02 0.01 0.03 -0.00 -0.02 -0.01 55 8 -0.00 0.00 -0.02 -0.00 0.06 0.07 -0.02 -0.04 -0.03 56 1 -0.02 -0.13 0.04 0.10 0.11 -0.10 -0.18 0.05 -0.15 57 8 -0.01 -0.06 0.01 -0.02 0.01 0.00 -0.02 -0.00 0.09 58 1 -0.07 -0.35 0.01 0.04 -0.06 0.06 0.27 0.15 0.09 58 59 60 A A A Frequencies -- 808.3408 830.8081 853.1262 Red. masses -- 3.1031 3.9225 1.2554 Frc consts -- 1.1946 1.5952 0.5383 IR Inten -- 18.3591 11.6649 0.4885 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.00 2 6 -0.01 0.03 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 3 1 -0.04 0.05 -0.00 0.01 -0.02 -0.00 -0.00 0.00 -0.00 4 1 -0.00 -0.02 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 5 1 -0.03 0.06 -0.00 0.01 -0.02 0.00 -0.00 0.00 -0.00 6 6 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.00 7 1 0.01 0.00 -0.04 -0.00 -0.00 0.03 0.00 -0.00 0.00 8 1 -0.01 0.00 0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.00 9 1 0.01 0.00 -0.04 -0.00 -0.00 0.03 -0.00 -0.00 0.00 10 6 -0.02 -0.03 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 11 1 -0.05 -0.03 -0.01 0.02 0.01 0.00 -0.00 -0.00 -0.00 12 1 0.01 0.02 -0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 13 1 -0.05 -0.04 -0.01 0.02 0.01 0.00 -0.00 -0.00 -0.00 14 7 0.02 -0.02 -0.01 0.01 -0.00 -0.01 0.00 0.00 -0.00 15 6 -0.01 0.04 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.03 -0.02 -0.03 -0.03 0.01 0.04 0.00 0.00 -0.00 17 6 -0.01 0.00 0.01 0.02 -0.00 -0.02 -0.00 -0.00 0.00 18 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.05 -0.00 -0.07 19 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.04 -0.00 -0.06 20 6 0.00 -0.01 -0.01 -0.01 0.01 0.01 -0.00 -0.00 0.00 21 6 0.01 0.01 0.00 -0.01 -0.00 -0.00 -0.04 0.00 0.06 22 6 0.01 0.01 0.01 -0.01 -0.00 0.00 -0.05 0.00 0.06 23 1 0.01 0.01 0.01 -0.02 -0.00 0.02 0.29 -0.01 -0.42 24 1 -0.02 0.03 0.02 0.04 -0.01 -0.05 0.27 -0.01 -0.39 25 1 -0.03 -0.01 0.02 0.05 0.00 -0.06 -0.00 -0.00 0.00 26 1 -0.01 0.00 0.01 0.03 -0.01 -0.04 -0.28 0.01 0.40 27 1 0.01 -0.00 -0.01 -0.01 -0.01 0.03 -0.30 0.00 0.42 28 7 0.02 -0.05 0.05 -0.04 0.02 -0.03 -0.00 -0.00 0.00 29 6 -0.04 -0.01 -0.02 0.22 -0.20 0.06 -0.00 0.00 0.00 30 6 0.04 0.03 0.01 -0.11 -0.09 -0.03 -0.00 0.00 0.00 31 6 -0.01 -0.02 0.01 0.00 0.09 -0.15 0.00 -0.00 0.00 32 6 0.01 -0.01 0.01 -0.06 0.12 -0.16 0.00 -0.00 0.00 33 6 -0.02 -0.01 -0.01 0.11 -0.04 0.02 -0.00 0.00 0.00 34 6 0.01 -0.00 -0.01 -0.08 0.04 0.16 0.00 -0.00 -0.00 35 6 -0.01 -0.01 -0.01 -0.03 0.04 0.11 0.00 -0.00 -0.00 36 1 -0.02 -0.02 -0.01 0.07 0.05 0.10 0.00 0.00 -0.00 37 1 0.07 0.04 0.01 -0.34 0.06 0.04 0.00 -0.00 -0.00 38 1 0.06 0.06 0.01 -0.14 -0.24 -0.03 -0.00 -0.00 -0.00 39 1 0.08 0.03 0.02 -0.38 0.14 -0.07 -0.00 -0.00 -0.00 40 1 -0.01 -0.01 0.01 0.08 0.12 -0.13 -0.00 -0.00 0.00 41 1 -0.04 -0.05 -0.06 0.12 -0.13 -0.11 -0.00 0.00 -0.00 42 1 -0.00 0.03 -0.01 0.40 -0.24 0.01 -0.00 0.00 0.00 43 6 -0.10 0.22 -0.11 -0.02 0.05 -0.00 -0.00 0.00 0.00 44 6 0.04 -0.22 -0.11 0.01 -0.04 -0.02 0.00 -0.00 -0.00 45 6 -0.02 0.04 0.05 -0.00 0.01 0.00 -0.00 0.00 -0.00 46 6 -0.02 -0.02 0.03 -0.00 0.00 0.00 0.00 0.00 -0.00 47 6 -0.01 0.11 0.04 -0.01 0.02 0.01 -0.00 0.00 0.00 48 6 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 49 6 -0.01 0.06 0.04 -0.00 0.01 0.01 0.00 -0.00 0.00 50 1 0.01 0.04 0.03 0.01 0.03 0.02 -0.00 0.00 0.00 51 1 0.10 -0.44 -0.23 0.01 -0.07 -0.03 0.00 -0.00 -0.00 52 1 0.08 -0.41 -0.27 0.01 -0.08 -0.04 0.00 -0.00 -0.00 53 1 0.03 -0.43 -0.18 0.01 -0.06 -0.03 0.00 -0.00 -0.00 54 1 -0.02 0.09 0.07 -0.01 0.02 0.01 -0.00 0.00 -0.00 55 8 0.06 -0.03 0.04 0.02 0.01 0.02 0.00 -0.00 -0.00 56 1 -0.04 -0.03 -0.03 -0.01 0.02 0.04 -0.00 -0.00 -0.00 57 8 -0.01 -0.01 0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 58 1 0.07 0.11 0.01 0.01 0.01 -0.02 -0.00 -0.02 -0.00 61 62 63 A A A Frequencies -- 859.9998 861.1113 877.8429 Red. masses -- 1.2475 1.2496 3.3109 Frc consts -- 0.5436 0.5459 1.5033 IR Inten -- 0.1703 0.8771 10.1646 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 -0.02 -0.00 -0.05 2 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 3 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.03 0.00 4 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.07 0.02 5 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 6 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.05 0.00 0.06 7 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.19 8 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.07 -0.00 -0.07 9 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.15 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 12 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 -0.00 14 7 -0.00 0.00 0.00 0.00 0.00 -0.00 0.11 0.00 -0.09 15 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.10 -0.14 -0.05 16 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.07 0.17 0.16 17 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.06 0.04 -0.09 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.04 -0.01 0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.06 -0.03 0.05 20 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.04 0.04 0.06 21 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.06 -0.07 -0.03 22 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.03 -0.05 23 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.21 -0.05 0.17 24 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.10 -0.16 -0.14 25 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.24 0.03 -0.31 26 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.14 -0.10 -0.10 27 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.13 0.00 0.24 28 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.09 -0.02 -0.00 29 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.02 -0.13 30 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.01 31 6 -0.06 -0.05 -0.02 -0.00 -0.00 0.00 -0.00 -0.01 0.03 32 6 -0.06 -0.04 -0.02 -0.00 -0.00 -0.00 0.00 -0.01 0.01 33 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 34 6 0.06 0.04 0.02 0.00 0.00 0.00 -0.01 0.01 0.01 35 6 0.05 0.04 0.02 0.00 0.00 0.00 -0.00 -0.00 0.02 36 1 -0.38 -0.30 -0.10 -0.01 -0.01 -0.00 -0.04 -0.02 0.02 37 1 -0.37 -0.30 -0.10 -0.01 -0.00 -0.00 -0.01 0.04 0.00 38 1 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.05 0.04 -0.03 39 1 0.37 0.29 0.10 0.01 0.01 0.00 0.05 -0.01 -0.00 40 1 0.39 0.31 0.11 0.01 0.01 0.00 -0.01 -0.03 0.03 41 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.10 -0.07 0.16 42 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.29 -0.07 -0.10 43 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.04 0.03 -0.03 44 6 -0.00 0.00 0.00 -0.00 0.01 0.01 0.01 0.01 -0.00 45 6 -0.00 0.00 0.00 0.02 -0.07 -0.04 -0.00 -0.01 0.02 46 6 -0.00 0.00 0.00 0.01 -0.06 -0.03 -0.01 -0.01 0.03 47 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 48 6 0.00 -0.00 -0.00 -0.01 0.06 0.03 -0.02 0.00 -0.02 49 6 0.00 -0.00 -0.00 -0.01 0.06 0.04 -0.01 0.00 -0.01 50 1 -0.00 0.01 0.00 0.08 -0.44 -0.22 -0.01 0.01 -0.01 51 1 -0.00 0.01 0.00 0.09 -0.42 -0.22 -0.04 0.02 0.01 52 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 53 1 0.00 -0.01 -0.00 -0.09 0.43 0.22 -0.04 -0.03 0.01 54 1 0.00 -0.01 -0.00 -0.09 0.45 0.21 0.01 -0.04 0.01 55 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.03 56 1 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.07 0.30 0.11 57 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.04 0.08 58 1 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.19 0.12 -0.02 64 65 66 A A A Frequencies -- 908.4500 924.9146 929.2407 Red. masses -- 3.1704 1.7421 1.6220 Frc consts -- 1.5416 0.8781 0.8252 IR Inten -- 1.6412 0.3947 1.1533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.15 -0.05 -0.14 0.00 -0.03 -0.01 0.05 2 6 -0.02 0.03 -0.05 -0.11 0.07 0.01 -0.00 -0.03 0.03 3 1 0.09 -0.18 0.01 0.05 0.22 0.07 -0.05 0.16 -0.00 4 1 -0.09 0.20 0.09 -0.06 0.40 0.07 0.06 -0.08 -0.06 5 1 -0.00 0.02 0.08 0.17 -0.21 -0.01 0.04 -0.08 -0.08 6 6 -0.10 0.01 0.12 -0.02 -0.07 -0.03 0.00 -0.00 -0.06 7 1 -0.04 -0.03 0.34 -0.12 0.09 0.34 0.03 -0.01 0.04 8 1 0.10 -0.01 -0.09 0.08 0.12 -0.09 0.10 0.00 -0.17 9 1 -0.02 -0.00 0.30 0.20 0.08 -0.28 0.05 0.01 -0.00 10 6 -0.01 0.00 -0.05 0.14 0.05 0.02 0.02 0.03 0.03 11 1 -0.01 -0.03 0.08 -0.17 -0.05 -0.07 0.06 0.07 -0.07 12 1 -0.15 -0.14 0.06 0.30 0.40 -0.06 0.12 0.09 -0.06 13 1 0.18 0.17 0.03 -0.05 0.13 -0.06 -0.11 -0.11 -0.03 14 7 0.20 -0.07 -0.08 0.01 -0.01 0.00 -0.01 -0.01 -0.01 15 6 -0.04 0.11 0.01 -0.00 -0.00 0.00 0.01 0.05 -0.01 16 6 -0.02 -0.15 0.00 0.01 0.01 -0.01 -0.04 -0.07 0.01 17 6 -0.01 -0.04 0.02 0.00 0.00 -0.01 -0.02 -0.02 0.03 18 6 -0.03 0.01 0.00 -0.01 -0.00 0.01 0.02 0.00 -0.04 19 6 -0.05 0.03 -0.03 0.00 -0.00 0.00 -0.02 0.01 -0.01 20 6 0.02 -0.02 -0.03 0.01 0.00 -0.01 -0.02 -0.01 0.03 21 6 0.05 0.05 0.02 -0.00 -0.00 -0.00 0.02 0.03 0.02 22 6 0.02 0.02 0.05 -0.01 -0.00 0.01 0.04 0.01 -0.02 23 1 0.15 0.04 -0.11 0.04 -0.00 -0.07 -0.10 0.02 0.19 24 1 -0.04 0.12 0.05 -0.01 -0.01 0.01 0.02 0.06 -0.02 25 1 -0.13 -0.02 0.16 -0.04 0.00 0.07 0.12 -0.01 -0.19 26 1 -0.05 0.08 -0.00 -0.00 -0.01 0.01 -0.00 0.03 -0.03 27 1 0.08 0.01 -0.17 0.05 -0.00 -0.06 -0.13 0.01 0.16 28 7 0.01 0.01 -0.04 -0.00 0.00 0.01 0.01 -0.01 -0.02 29 6 0.03 0.04 0.01 -0.01 -0.01 0.01 0.03 0.05 -0.05 30 6 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.02 -0.00 31 6 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.06 -0.04 0.01 32 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 33 6 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.06 0.05 0.01 34 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 35 6 -0.01 -0.01 -0.00 0.01 0.01 -0.00 -0.06 -0.05 -0.00 36 1 0.06 0.04 0.01 -0.04 -0.03 -0.01 0.33 0.25 0.10 37 1 -0.01 -0.02 -0.01 0.01 0.00 0.00 -0.06 -0.01 -0.02 38 1 -0.06 -0.05 -0.02 0.03 0.03 0.02 -0.32 -0.25 -0.12 39 1 -0.01 -0.02 -0.01 0.00 0.01 0.00 -0.02 -0.07 -0.02 40 1 0.05 0.04 0.02 -0.03 -0.02 -0.01 0.30 0.23 0.11 41 1 0.06 0.04 0.08 -0.02 0.01 -0.03 0.15 -0.08 0.14 42 1 -0.04 0.01 0.01 0.04 0.00 0.01 -0.22 0.00 -0.03 43 6 0.04 0.01 -0.01 -0.01 -0.00 0.00 0.02 0.01 -0.00 44 6 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 45 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 46 6 -0.01 -0.01 0.02 0.00 0.00 -0.00 -0.00 -0.01 0.01 47 6 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 48 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.01 49 6 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 50 1 -0.00 -0.04 -0.03 0.00 0.01 0.01 -0.00 -0.02 -0.02 51 1 -0.03 0.01 0.01 0.01 -0.00 -0.00 -0.02 0.00 0.00 52 1 -0.01 0.05 0.02 0.00 -0.01 -0.00 -0.00 0.02 0.01 53 1 -0.03 0.00 0.02 0.01 0.00 -0.00 -0.01 0.00 0.01 54 1 0.01 -0.05 -0.00 -0.00 0.01 0.00 0.00 -0.03 -0.00 55 8 -0.02 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.01 56 1 0.11 -0.26 0.07 0.01 0.00 -0.01 -0.01 -0.07 0.02 57 8 -0.07 -0.01 0.09 -0.00 0.00 0.00 0.00 -0.01 0.00 58 1 0.32 -0.02 0.07 0.00 -0.03 0.00 -0.02 -0.02 -0.02 67 68 69 A A A Frequencies -- 933.3207 934.3586 946.1947 Red. masses -- 1.5869 1.6078 1.4653 Frc consts -- 0.8145 0.8270 0.7729 IR Inten -- 7.0211 2.8953 11.8561 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.06 -0.02 0.00 0.02 -0.01 0.00 -0.00 2 6 -0.02 0.08 -0.04 0.00 -0.02 0.01 0.00 -0.01 0.00 3 1 0.10 -0.20 0.03 -0.03 0.08 -0.00 -0.00 0.01 -0.00 4 1 -0.13 0.24 0.13 0.04 -0.05 -0.04 0.01 -0.01 -0.01 5 1 -0.04 0.12 0.14 0.02 -0.05 -0.05 0.01 -0.01 -0.01 6 6 0.03 -0.03 0.10 -0.01 0.00 -0.03 -0.01 0.00 -0.01 7 1 -0.10 0.07 -0.07 0.02 -0.02 0.06 0.01 -0.01 0.04 8 1 -0.25 0.04 0.41 0.09 -0.01 -0.14 0.04 -0.00 -0.06 9 1 -0.05 0.02 -0.20 0.03 0.00 0.05 0.01 -0.00 0.04 10 6 0.01 -0.04 -0.05 0.01 0.02 0.02 -0.00 0.01 0.00 11 1 -0.21 -0.17 0.11 0.06 0.05 -0.04 0.02 0.02 -0.01 12 1 -0.10 -0.01 0.09 0.05 0.03 -0.03 0.00 -0.01 -0.01 13 1 0.18 0.25 0.03 -0.06 -0.07 -0.01 -0.01 -0.02 -0.00 14 7 -0.05 0.01 0.03 0.02 -0.01 -0.01 0.02 -0.01 -0.00 15 6 0.02 0.01 0.00 0.00 0.05 -0.00 -0.00 0.00 0.00 16 6 -0.00 -0.02 -0.02 -0.02 -0.07 -0.00 0.02 -0.01 -0.02 17 6 -0.02 -0.01 0.03 -0.03 -0.02 0.05 -0.01 -0.00 0.02 18 6 0.03 0.00 -0.04 0.03 0.00 -0.06 0.01 -0.00 -0.02 19 6 -0.01 0.00 -0.00 -0.02 0.01 -0.01 -0.00 0.00 -0.00 20 6 -0.03 -0.00 0.04 -0.04 -0.01 0.05 -0.01 0.00 0.01 21 6 0.00 0.01 0.01 0.01 0.03 0.02 0.00 0.00 0.00 22 6 0.04 0.00 -0.04 0.06 0.01 -0.05 0.01 0.00 -0.01 23 1 -0.16 0.01 0.24 -0.20 0.02 0.32 -0.05 0.00 0.08 24 1 0.02 0.02 -0.03 0.02 0.05 -0.03 -0.00 0.00 0.00 25 1 0.16 -0.01 -0.24 0.20 -0.01 -0.31 0.05 -0.00 -0.07 26 1 0.01 0.01 -0.02 -0.00 0.03 -0.03 -0.00 0.01 -0.00 27 1 -0.16 0.00 0.22 -0.22 0.01 0.28 -0.05 -0.00 0.07 28 7 -0.01 -0.00 -0.00 0.01 0.02 -0.03 0.00 -0.00 -0.01 29 6 0.00 0.01 0.00 0.00 -0.00 0.06 0.01 0.01 0.01 30 6 0.01 0.01 0.00 -0.03 -0.02 0.00 -0.01 -0.00 -0.00 31 6 -0.01 -0.01 -0.00 0.05 0.04 -0.00 0.01 0.00 0.00 32 6 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 33 6 0.01 0.01 0.00 -0.05 -0.04 -0.00 -0.01 -0.00 -0.00 34 6 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 35 6 -0.01 -0.01 -0.00 0.05 0.04 -0.00 0.01 0.00 0.00 36 1 0.08 0.06 0.02 -0.27 -0.21 -0.09 -0.03 -0.02 -0.01 37 1 -0.01 -0.01 -0.00 0.04 -0.00 0.01 0.00 -0.00 -0.00 38 1 -0.08 -0.06 -0.02 0.26 0.21 0.10 0.03 0.02 0.01 39 1 -0.01 -0.01 -0.00 0.01 0.05 0.02 0.00 0.00 0.00 40 1 0.07 0.06 0.02 -0.25 -0.20 -0.09 -0.03 -0.02 -0.01 41 1 0.01 -0.01 -0.00 -0.09 0.12 -0.05 0.00 0.02 0.02 42 1 -0.00 0.01 0.01 0.16 0.01 0.04 -0.01 -0.00 0.00 43 6 0.00 -0.00 0.00 0.03 0.01 -0.02 0.00 -0.03 0.02 44 6 0.00 0.00 0.00 0.01 -0.00 -0.01 -0.02 0.06 0.04 45 6 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.02 -0.09 -0.05 46 6 -0.00 -0.00 0.00 -0.01 -0.01 0.02 -0.00 0.01 -0.00 47 6 -0.00 0.00 0.00 0.01 -0.02 -0.01 -0.02 0.08 0.04 48 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 49 6 -0.00 -0.00 -0.00 -0.01 0.02 0.00 0.02 -0.09 -0.04 50 1 -0.00 0.01 0.00 0.01 -0.10 -0.06 -0.08 0.49 0.25 51 1 -0.00 -0.00 -0.00 -0.02 0.01 0.01 0.02 -0.01 -0.02 52 1 0.00 -0.01 -0.00 -0.02 0.11 0.04 0.09 -0.48 -0.24 53 1 0.00 -0.00 0.00 -0.03 0.01 0.02 0.02 -0.06 -0.04 54 1 -0.00 0.01 0.00 0.02 -0.11 -0.03 -0.09 0.50 0.22 55 8 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.01 56 1 -0.02 0.02 -0.04 0.01 -0.06 -0.00 0.04 0.00 -0.02 57 8 0.02 -0.01 -0.03 -0.01 -0.01 0.01 -0.01 0.00 0.01 58 1 -0.07 -0.03 0.03 0.03 -0.00 -0.00 0.03 0.00 0.01 70 71 72 A A A Frequencies -- 963.2246 968.5019 987.8095 Red. masses -- 2.4157 1.2005 1.3882 Frc consts -- 1.3205 0.6635 0.7981 IR Inten -- 30.3662 0.1885 0.5122 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 0.01 0.02 0.02 -0.05 -0.03 0.05 0.00 0.00 0.00 3 1 -0.04 0.05 -0.00 -0.06 0.41 0.03 -0.00 0.00 -0.00 4 1 0.01 -0.06 -0.02 0.12 0.04 -0.11 0.00 -0.01 -0.00 5 1 -0.04 0.07 0.00 0.18 -0.29 -0.18 -0.00 0.01 -0.00 6 6 0.05 -0.01 0.01 0.01 0.07 0.00 0.00 -0.00 0.00 7 1 -0.01 0.03 -0.14 0.15 -0.12 -0.32 0.00 -0.00 -0.00 8 1 -0.13 0.01 0.21 -0.02 -0.15 -0.03 -0.00 -0.00 0.00 9 1 -0.02 -0.00 -0.15 -0.19 -0.10 0.31 -0.00 -0.00 0.00 10 6 0.01 -0.03 0.01 0.04 -0.04 -0.06 0.00 -0.00 0.00 11 1 -0.11 -0.08 -0.00 -0.28 -0.21 0.13 -0.01 -0.00 -0.00 12 1 0.06 0.10 -0.00 -0.08 0.08 0.11 0.01 0.01 -0.00 13 1 -0.04 0.02 -0.01 0.20 0.34 0.03 -0.00 -0.00 -0.00 14 7 -0.10 0.02 -0.07 0.00 0.00 0.00 -0.00 0.00 -0.01 15 6 -0.01 0.06 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 6 -0.09 -0.10 0.13 0.00 0.00 -0.00 0.01 0.00 -0.00 17 6 0.03 -0.04 -0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 18 6 -0.03 -0.00 0.01 0.00 -0.00 -0.00 0.05 0.00 -0.07 19 6 -0.03 0.02 -0.02 0.00 -0.00 0.00 -0.06 0.00 0.08 20 6 0.02 -0.00 -0.03 -0.00 0.00 0.00 -0.00 -0.00 0.01 21 6 0.02 0.03 0.02 -0.00 -0.00 -0.00 0.06 -0.00 -0.08 22 6 -0.00 0.00 0.04 0.00 -0.00 -0.00 -0.05 0.00 0.07 23 1 0.12 0.02 -0.12 -0.00 -0.00 0.00 0.26 -0.00 -0.37 24 1 0.03 0.06 -0.02 -0.00 -0.00 0.00 -0.29 0.01 0.43 25 1 -0.10 0.00 0.14 0.00 0.00 -0.00 0.02 -0.00 -0.02 26 1 -0.00 0.04 -0.05 0.00 -0.00 0.00 0.29 -0.00 -0.41 27 1 0.06 0.00 -0.13 -0.00 0.00 0.00 -0.28 0.01 0.40 28 7 0.04 0.03 -0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 0.09 0.05 -0.11 -0.00 -0.00 0.00 0.00 -0.00 -0.00 30 6 -0.05 -0.06 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 31 6 0.03 0.03 0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 33 6 -0.03 -0.03 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 34 6 -0.02 0.01 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 35 6 0.04 0.03 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 -0.20 -0.17 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 37 1 -0.07 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 0.20 0.16 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 39 1 0.01 -0.04 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.19 -0.15 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 41 1 0.29 -0.05 0.32 -0.00 0.00 -0.00 0.00 -0.01 -0.00 42 1 -0.38 -0.04 -0.07 0.01 0.00 0.00 -0.00 -0.00 -0.00 43 6 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 44 6 0.01 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 45 6 0.01 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 46 6 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 47 6 -0.01 0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 48 6 -0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 49 6 -0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 50 1 -0.02 0.06 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 51 1 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 52 1 0.01 -0.06 -0.03 -0.00 0.00 -0.00 0.00 0.01 0.00 53 1 -0.02 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 54 1 -0.01 0.05 0.05 0.00 0.00 -0.00 -0.00 -0.01 -0.01 55 8 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 56 1 -0.10 -0.14 0.14 0.00 0.00 -0.00 0.01 -0.00 0.00 57 8 0.03 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 58 1 -0.13 -0.03 -0.09 0.01 0.01 -0.00 -0.00 -0.01 -0.01 73 74 75 A A A Frequencies -- 990.8553 993.1642 994.9997 Red. masses -- 1.3795 1.3824 2.9687 Frc consts -- 0.7980 0.8034 1.7316 IR Inten -- 0.1135 1.2125 22.7519 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 0.06 -0.02 0.02 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.03 0.03 3 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.09 0.06 -0.02 4 1 -0.00 0.01 0.00 -0.00 0.00 0.00 0.04 -0.16 -0.05 5 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.09 0.13 -0.01 6 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.02 7 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.03 8 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.00 0.10 9 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.05 10 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.04 0.02 11 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.13 -0.08 -0.03 12 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.10 0.15 -0.02 13 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.10 -0.01 -0.02 14 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.07 0.02 -0.15 15 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.07 0.03 -0.07 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.08 -0.03 0.17 17 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.02 -0.00 18 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.03 -0.02 19 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 0.02 -0.01 20 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.04 -0.01 21 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 22 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.02 23 1 -0.00 -0.00 0.00 -0.01 -0.00 0.01 0.04 0.02 -0.01 24 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.05 -0.02 -0.04 25 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.05 0.12 26 1 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.02 0.06 -0.06 27 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.04 -0.05 28 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.03 -0.03 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.11 -0.08 0.10 30 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.05 0.06 0.05 31 6 -0.07 -0.05 -0.02 0.00 0.00 0.00 -0.01 -0.02 -0.05 32 6 0.07 0.05 0.02 0.00 -0.00 0.00 -0.01 0.00 -0.01 33 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.02 0.03 34 6 -0.07 -0.06 -0.02 0.00 0.00 0.00 0.01 -0.03 -0.04 35 6 0.07 0.06 0.02 0.00 -0.00 0.00 -0.02 -0.00 -0.04 36 1 -0.39 -0.29 -0.09 -0.00 -0.00 0.00 0.07 0.08 -0.01 37 1 0.39 0.31 0.10 -0.01 -0.00 -0.00 0.16 0.01 0.02 38 1 -0.02 -0.02 -0.01 0.01 0.01 -0.00 -0.19 -0.15 0.06 39 1 -0.38 -0.30 -0.10 -0.00 -0.00 -0.00 0.02 0.10 0.05 40 1 0.36 0.29 0.10 -0.01 -0.00 -0.00 0.13 0.08 -0.01 41 1 0.01 -0.00 0.01 0.01 -0.00 0.01 -0.35 0.18 -0.27 42 1 -0.01 0.00 -0.00 -0.02 -0.00 -0.00 0.41 -0.02 0.04 43 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.09 -0.00 -0.07 44 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.05 0.04 -0.01 45 6 -0.00 0.00 -0.00 -0.03 0.08 0.04 0.02 -0.01 0.03 46 6 0.00 0.00 -0.00 0.02 -0.08 -0.05 -0.02 -0.04 0.05 47 6 0.00 -0.00 0.00 0.01 0.01 0.00 -0.02 0.01 0.00 48 6 0.00 -0.00 0.00 -0.02 0.08 0.04 -0.04 0.01 -0.03 49 6 0.00 -0.00 0.00 0.01 -0.08 -0.04 0.00 -0.01 -0.03 50 1 0.00 -0.00 0.00 -0.08 0.43 0.22 -0.03 0.07 0.00 51 1 0.00 -0.00 0.00 0.08 -0.43 -0.21 -0.05 0.01 -0.03 52 1 0.00 0.00 0.00 0.02 -0.03 -0.01 -0.01 -0.06 -0.06 53 1 0.00 0.00 -0.00 -0.09 0.45 0.22 -0.07 0.02 0.08 54 1 -0.00 -0.00 -0.00 0.06 -0.43 -0.19 0.02 0.01 0.04 55 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.01 -0.00 56 1 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.13 -0.02 0.18 57 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 0.05 58 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.08 0.01 -0.15 76 77 78 A A A Frequencies -- 1002.1084 1008.4114 1011.1981 Red. masses -- 3.9751 1.3720 1.3263 Frc consts -- 2.3520 0.8220 0.7990 IR Inten -- 10.6260 1.2942 1.4328 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 2 6 0.03 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.09 0.05 -0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 4 1 0.04 -0.16 -0.05 0.00 -0.01 -0.00 0.00 -0.01 -0.00 5 1 -0.09 0.14 -0.01 -0.01 0.01 -0.00 -0.00 0.01 0.00 6 6 -0.02 0.00 0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 7 1 0.01 -0.01 0.07 0.00 -0.00 0.01 -0.00 0.00 -0.00 8 1 0.03 -0.00 -0.03 0.01 -0.00 -0.01 -0.00 0.00 0.01 9 1 0.01 -0.00 0.07 0.00 0.00 0.02 0.00 0.00 -0.00 10 6 0.01 -0.04 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 -0.14 -0.09 -0.03 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 12 1 0.09 0.14 -0.02 0.01 0.01 -0.00 0.00 0.00 -0.00 13 1 -0.09 -0.01 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 14 7 -0.01 0.01 -0.13 0.00 -0.00 -0.01 -0.00 0.00 -0.01 15 6 -0.09 0.00 -0.05 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 16 6 0.29 0.01 -0.00 0.04 0.00 -0.02 -0.00 0.00 0.01 17 6 -0.01 -0.03 0.08 -0.00 -0.00 0.01 0.00 0.00 -0.00 18 6 -0.06 -0.05 -0.04 0.02 -0.00 -0.04 -0.00 -0.00 0.00 19 6 -0.02 0.03 -0.07 -0.05 0.00 0.06 0.00 0.00 -0.00 20 6 -0.02 0.06 0.05 0.06 0.00 -0.08 -0.00 0.00 0.00 21 6 0.02 -0.01 -0.02 -0.05 0.00 0.07 0.00 -0.00 -0.00 22 6 0.03 -0.01 -0.01 0.02 -0.00 -0.03 0.00 -0.00 0.00 23 1 -0.02 0.02 0.09 -0.15 -0.00 0.22 0.01 0.00 -0.01 24 1 -0.07 -0.04 0.18 0.29 -0.01 -0.40 -0.01 -0.00 0.01 25 1 0.27 0.08 -0.20 -0.31 0.02 0.47 0.01 0.00 -0.01 26 1 -0.19 0.10 0.20 0.28 -0.01 -0.41 -0.01 0.00 0.01 27 1 -0.02 -0.08 -0.08 -0.16 -0.01 0.22 0.00 -0.00 -0.01 28 7 -0.04 0.03 0.05 -0.01 0.00 0.01 -0.00 -0.00 -0.00 29 6 0.02 -0.01 -0.07 0.00 0.00 -0.01 -0.01 -0.01 0.01 30 6 -0.01 -0.03 -0.02 -0.00 -0.00 -0.00 0.01 0.01 0.01 31 6 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.03 -0.03 -0.01 32 6 0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.05 0.02 33 6 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.07 -0.06 -0.02 34 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.06 0.05 0.01 35 6 0.01 -0.01 0.03 0.00 -0.00 0.00 -0.03 -0.02 -0.01 36 1 -0.01 -0.03 0.02 0.01 0.00 0.01 0.19 0.15 0.04 37 1 -0.07 0.01 -0.00 -0.03 -0.01 -0.01 -0.36 -0.30 -0.10 38 1 0.07 0.07 -0.04 0.03 0.03 0.00 0.44 0.34 0.13 39 1 -0.03 -0.05 -0.03 -0.02 -0.02 -0.01 -0.40 -0.31 -0.11 40 1 -0.02 0.00 -0.00 0.01 0.01 0.00 0.22 0.17 0.06 41 1 0.13 -0.17 0.05 0.02 -0.03 0.01 -0.04 0.01 -0.03 42 1 -0.19 -0.06 -0.06 -0.03 -0.01 -0.01 0.04 -0.00 0.01 43 6 -0.15 -0.02 0.11 -0.02 -0.00 0.02 0.01 0.00 -0.01 44 6 -0.10 -0.07 0.02 -0.02 -0.01 0.00 0.01 0.01 -0.00 45 6 -0.06 0.02 -0.06 -0.02 0.00 -0.01 0.01 -0.00 0.01 46 6 0.03 0.08 -0.10 0.00 0.02 -0.02 -0.00 -0.01 0.01 47 6 0.06 -0.01 -0.02 0.02 -0.00 -0.01 -0.01 0.00 0.00 48 6 0.07 -0.01 0.07 0.01 0.00 0.01 -0.01 -0.00 -0.01 49 6 -0.01 -0.01 0.06 -0.00 -0.01 0.02 0.00 0.00 -0.01 50 1 0.03 -0.08 0.04 -0.00 -0.01 0.02 0.00 -0.00 -0.01 51 1 0.10 -0.09 0.04 0.02 -0.03 0.00 -0.01 0.02 0.00 52 1 0.04 0.15 0.10 0.01 0.04 0.02 -0.01 -0.02 -0.01 53 1 0.10 -0.04 -0.16 0.02 -0.02 -0.03 -0.01 0.01 0.02 54 1 -0.06 0.00 -0.07 -0.02 0.01 -0.01 0.01 -0.01 0.01 55 8 0.04 0.01 -0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 56 1 0.30 -0.04 0.02 0.04 0.00 -0.01 0.01 0.01 0.01 57 8 -0.06 0.02 0.06 -0.01 0.00 0.01 0.00 -0.00 0.00 58 1 0.02 0.07 -0.10 0.01 0.01 -0.00 -0.01 -0.00 -0.01 79 80 81 A A A Frequencies -- 1014.0392 1018.8931 1019.2538 Red. masses -- 1.3510 5.6967 6.1830 Frc consts -- 0.8185 3.4844 3.7846 IR Inten -- 0.2293 4.7121 0.1813 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 1 0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 4 1 -0.00 0.00 0.00 -0.00 0.02 0.00 0.00 -0.01 -0.00 5 1 0.00 -0.00 0.00 0.01 -0.02 -0.00 -0.01 0.01 -0.00 6 6 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 7 1 -0.00 0.00 -0.00 -0.00 0.01 -0.03 0.00 -0.00 0.01 8 1 -0.00 0.00 0.00 -0.02 0.00 0.03 0.01 -0.00 -0.01 9 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 0.00 0.00 0.01 10 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 11 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 -0.00 12 1 -0.00 -0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 -0.00 13 1 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 14 7 -0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 15 6 0.00 0.00 0.00 0.01 0.01 -0.00 -0.01 -0.00 -0.00 16 6 -0.01 -0.00 0.00 -0.07 -0.01 0.03 0.03 0.01 -0.01 17 6 0.00 0.00 -0.00 0.01 0.00 -0.02 -0.00 0.00 0.01 18 6 0.00 0.00 0.00 0.01 0.01 0.02 -0.03 -0.03 -0.02 19 6 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 20 6 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 0.04 -0.01 21 6 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.00 22 6 -0.00 0.00 0.00 -0.01 0.00 0.01 0.03 -0.01 0.02 23 1 0.01 -0.00 -0.01 0.03 -0.00 -0.06 0.02 -0.01 0.04 24 1 -0.01 0.00 0.01 -0.03 0.01 0.03 0.01 -0.01 -0.01 25 1 0.00 -0.00 -0.01 0.00 -0.02 -0.04 -0.00 0.05 0.01 26 1 -0.01 -0.00 0.01 -0.02 -0.01 0.04 0.01 0.00 -0.01 27 1 0.01 0.00 -0.01 0.05 0.02 -0.04 -0.04 -0.03 -0.00 28 7 0.00 -0.00 -0.01 0.02 -0.00 -0.03 -0.02 -0.00 0.01 29 6 -0.00 -0.00 0.01 -0.01 -0.01 0.03 0.03 -0.03 0.00 30 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.01 -0.01 31 6 -0.00 -0.00 -0.00 -0.04 0.02 0.07 -0.16 0.09 0.32 32 6 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.02 0.02 -0.02 33 6 -0.00 -0.00 0.00 0.06 -0.08 -0.00 0.25 -0.30 -0.03 34 6 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 0.02 35 6 -0.00 0.00 -0.00 -0.03 0.06 -0.09 -0.08 0.22 -0.30 36 1 0.00 0.01 0.00 0.00 0.09 -0.08 -0.12 0.21 -0.31 37 1 -0.00 -0.01 -0.00 -0.01 -0.03 -0.01 -0.00 0.05 -0.00 38 1 0.01 0.00 0.01 0.08 -0.08 0.03 0.23 -0.33 -0.03 39 1 -0.01 -0.00 0.00 -0.05 0.01 0.01 -0.02 0.07 0.03 40 1 0.01 0.00 0.00 0.00 0.04 0.09 -0.17 0.06 0.34 41 1 -0.01 0.01 -0.00 -0.07 0.08 -0.03 0.02 -0.05 -0.03 42 1 0.01 0.00 0.00 0.10 0.01 0.02 0.02 0.01 0.02 43 6 0.01 -0.00 -0.00 0.07 0.01 -0.04 -0.02 -0.00 0.01 44 6 0.01 0.01 0.00 0.03 0.03 -0.00 -0.01 -0.01 0.00 45 6 0.03 -0.03 0.00 -0.25 0.03 -0.23 0.07 -0.01 0.06 46 6 -0.02 0.06 0.05 -0.02 -0.00 0.06 0.01 0.00 -0.02 47 6 -0.01 -0.10 -0.04 0.34 0.09 -0.09 -0.09 -0.02 0.02 48 6 -0.02 0.08 0.03 -0.04 0.02 -0.02 0.01 -0.01 0.01 49 6 0.01 -0.02 -0.04 -0.07 -0.18 0.29 0.02 0.05 -0.08 50 1 -0.03 0.26 0.10 -0.10 -0.08 0.36 0.03 0.02 -0.09 51 1 0.09 -0.44 -0.25 -0.04 -0.10 -0.04 0.01 0.03 0.01 52 1 -0.14 0.50 0.26 0.32 0.24 -0.03 -0.09 -0.07 0.01 53 1 0.09 -0.42 -0.20 -0.05 -0.16 -0.05 0.02 0.05 0.01 54 1 -0.01 0.21 0.10 -0.28 0.15 -0.18 0.08 -0.04 0.05 55 8 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 56 1 -0.01 0.00 0.00 -0.06 0.00 0.03 0.03 0.01 -0.01 57 8 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 58 1 -0.00 -0.00 0.00 -0.02 -0.02 0.00 0.01 0.01 -0.00 82 83 84 A A A Frequencies -- 1021.0006 1047.4066 1048.2029 Red. masses -- 6.0228 2.2572 2.2039 Frc consts -- 3.6991 1.4590 1.4267 IR Inten -- 0.9623 14.1186 7.8028 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 -0.01 -0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 3 1 0.04 -0.01 0.01 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 4 1 -0.01 0.08 0.02 -0.00 -0.01 0.00 0.00 -0.02 -0.00 5 1 0.05 -0.07 0.00 -0.01 0.02 0.00 -0.01 0.02 0.00 6 6 0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.00 7 1 -0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 -0.00 0.02 8 1 -0.01 0.00 0.01 0.01 -0.00 -0.02 0.01 -0.00 -0.02 9 1 -0.00 0.00 -0.03 0.00 -0.00 0.02 0.00 0.00 0.02 10 6 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 11 1 0.08 0.05 0.02 -0.02 -0.01 -0.00 -0.02 -0.01 -0.00 12 1 -0.05 -0.07 0.01 0.01 0.02 -0.00 0.01 0.01 0.00 13 1 0.05 -0.01 0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.00 14 7 0.02 -0.01 0.06 0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 6 0.03 0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 6 -0.08 0.03 -0.04 0.03 0.01 -0.01 0.03 0.01 -0.01 17 6 0.00 0.02 -0.01 -0.00 0.00 0.01 -0.00 -0.00 0.01 18 6 -0.23 -0.24 -0.16 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 6 0.05 -0.03 0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.06 0.36 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.03 -0.03 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 22 6 0.29 -0.13 0.22 0.00 0.00 -0.00 -0.00 0.00 -0.01 23 1 0.36 -0.09 0.18 -0.01 0.01 0.01 -0.01 0.01 0.01 24 1 -0.04 -0.01 -0.01 0.00 -0.01 -0.00 0.01 -0.01 0.00 25 1 -0.10 0.37 -0.06 0.01 0.00 0.01 0.01 0.00 0.01 26 1 0.06 -0.06 -0.01 0.00 0.01 -0.00 -0.00 0.01 -0.00 27 1 -0.30 -0.18 -0.17 -0.01 -0.00 0.01 -0.00 -0.01 0.01 28 7 0.00 -0.01 -0.00 -0.02 0.00 0.02 -0.02 -0.01 0.01 29 6 0.01 0.02 0.00 -0.01 0.02 -0.01 0.03 0.00 -0.01 30 6 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 -0.02 0.00 -0.01 31 6 0.02 -0.00 -0.03 0.01 -0.04 0.07 -0.01 0.04 -0.05 32 6 0.00 -0.01 0.00 0.01 0.04 -0.14 -0.00 -0.04 0.13 33 6 -0.02 0.03 0.00 -0.06 0.07 0.01 0.05 -0.06 -0.01 34 6 -0.00 -0.00 -0.00 -0.04 -0.01 0.15 0.02 0.01 -0.12 35 6 0.01 -0.02 0.03 0.03 -0.01 -0.06 -0.02 0.00 0.07 36 1 -0.00 -0.03 0.03 0.16 -0.17 -0.21 -0.15 0.11 0.18 37 1 0.01 0.01 -0.00 0.11 -0.22 0.28 -0.11 0.21 -0.24 38 1 -0.03 0.02 -0.01 -0.06 0.08 0.00 0.06 -0.06 -0.04 39 1 0.02 -0.00 0.00 0.18 -0.13 -0.31 -0.14 0.10 0.26 40 1 -0.00 -0.02 -0.03 0.14 -0.23 0.18 -0.15 0.20 -0.15 41 1 0.02 0.01 0.02 0.01 -0.03 0.00 0.06 -0.07 0.01 42 1 -0.02 0.01 0.00 -0.05 0.04 0.01 -0.04 -0.01 -0.00 43 6 0.02 0.01 -0.01 -0.02 -0.01 0.01 -0.03 -0.00 0.02 44 6 0.01 0.01 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 45 6 -0.01 -0.00 -0.01 0.00 0.03 -0.06 -0.00 0.04 -0.07 46 6 -0.00 -0.01 0.02 0.03 -0.05 0.11 0.03 -0.06 0.12 47 6 0.01 0.00 -0.01 -0.07 -0.02 0.02 -0.08 -0.03 0.02 48 6 -0.01 0.01 -0.01 -0.05 0.04 -0.10 -0.06 0.05 -0.12 49 6 -0.00 -0.01 0.01 0.04 -0.01 0.05 0.05 -0.01 0.06 50 1 -0.01 0.01 0.02 0.27 -0.01 0.10 0.32 -0.02 0.11 51 1 -0.01 -0.01 -0.02 0.10 0.16 -0.26 0.11 0.19 -0.29 52 1 0.01 0.02 -0.00 -0.08 -0.03 0.02 -0.08 -0.04 0.03 53 1 -0.01 -0.02 0.01 0.27 -0.02 0.19 0.32 -0.01 0.21 54 1 -0.01 0.02 -0.00 0.16 0.10 -0.22 0.17 0.11 -0.25 55 8 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 56 1 -0.11 0.06 -0.05 0.01 -0.02 -0.01 0.02 -0.00 -0.01 57 8 0.02 -0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 58 1 0.02 -0.01 0.06 0.00 0.01 0.00 0.00 0.01 -0.00 85 86 87 A A A Frequencies -- 1050.5630 1052.8445 1068.7608 Red. masses -- 2.2512 1.3908 1.5110 Frc consts -- 1.4639 0.9083 1.0169 IR Inten -- 10.7669 0.5761 1.0698 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.00 -0.01 -0.06 0.00 -0.03 0.00 0.03 2 6 0.01 0.00 -0.00 0.03 0.02 0.10 -0.08 -0.05 -0.01 3 1 -0.00 -0.02 -0.00 -0.24 0.33 -0.02 0.10 0.15 0.06 4 1 -0.00 -0.01 0.00 0.14 -0.34 -0.15 -0.01 0.28 0.02 5 1 -0.02 0.03 0.01 -0.10 0.13 -0.14 0.22 -0.35 -0.05 6 6 -0.01 0.01 0.00 -0.01 -0.08 -0.01 0.11 -0.02 0.02 7 1 0.01 -0.01 0.01 -0.13 0.08 0.25 -0.02 0.07 -0.31 8 1 0.01 -0.01 -0.02 0.01 0.11 0.03 -0.23 0.01 0.38 9 1 -0.01 -0.00 0.03 0.15 0.06 -0.27 -0.06 -0.01 -0.28 10 6 0.01 -0.01 0.01 -0.02 0.05 -0.09 -0.05 0.07 0.01 11 1 -0.04 -0.03 -0.01 0.17 0.07 0.15 0.33 0.23 -0.02 12 1 0.03 0.05 -0.01 -0.27 -0.30 0.10 -0.09 -0.23 -0.03 13 1 -0.03 0.00 -0.01 0.35 0.19 0.06 -0.00 -0.19 0.02 14 7 -0.01 -0.00 -0.01 0.01 0.03 -0.00 0.06 -0.01 -0.05 15 6 -0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.03 0.01 -0.03 16 6 0.02 -0.04 0.01 0.00 -0.00 -0.00 0.03 -0.01 0.01 17 6 -0.01 0.03 0.01 -0.00 0.00 0.00 0.00 -0.01 0.01 18 6 -0.07 0.03 -0.05 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.16 0.02 0.11 0.01 0.00 0.00 -0.00 0.01 -0.00 20 6 0.02 -0.13 0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 21 6 -0.15 -0.06 -0.10 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 22 6 0.06 0.06 0.03 0.00 0.00 0.00 -0.00 0.01 -0.01 23 1 0.13 0.37 0.10 0.00 0.01 0.00 -0.00 0.04 0.01 24 1 -0.36 0.23 -0.26 -0.01 0.01 -0.01 -0.01 0.00 -0.01 25 1 0.01 -0.15 0.02 -0.00 -0.01 -0.00 0.03 -0.00 0.02 26 1 0.28 0.39 0.18 0.01 0.01 0.01 0.01 0.05 0.01 27 1 -0.25 0.29 -0.17 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 28 7 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.01 0.00 29 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 30 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 32 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 33 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 35 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 36 1 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 37 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 39 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 40 1 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 41 1 0.02 -0.01 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.01 42 1 -0.01 0.01 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 43 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.01 44 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 45 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 46 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 47 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 48 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 49 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.03 -0.00 0.01 51 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.01 -0.02 52 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 53 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.03 0.01 0.01 54 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.02 55 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 56 1 0.04 -0.06 0.02 0.00 -0.00 0.00 0.06 -0.02 0.02 57 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 58 1 -0.01 -0.00 -0.01 0.01 0.04 0.01 0.07 -0.00 -0.06 88 89 90 A A A Frequencies -- 1101.2802 1105.0893 1107.8217 Red. masses -- 1.6102 1.6098 1.6451 Frc consts -- 1.1506 1.1583 1.1895 IR Inten -- 20.8120 16.0086 10.5678 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 3 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 4 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 1 -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 -0.01 0.00 -0.00 7 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 8 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.02 9 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 13 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 14 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 15 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 16 6 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 -0.03 -0.01 -0.02 17 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.05 0.02 0.02 18 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.02 -0.12 -0.01 19 6 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.05 0.04 -0.04 20 6 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.07 0.02 0.05 21 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.04 -0.07 -0.03 22 6 0.01 -0.01 0.01 0.01 -0.01 0.00 -0.05 0.10 -0.03 23 1 0.00 -0.04 -0.00 -0.00 -0.04 -0.00 0.04 0.45 0.02 24 1 -0.01 0.03 -0.01 -0.01 0.03 -0.01 0.06 -0.23 0.05 25 1 -0.05 -0.01 -0.03 -0.05 -0.01 -0.04 0.48 0.12 0.34 26 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.25 -0.01 27 1 -0.02 0.04 -0.02 -0.02 0.04 -0.02 0.18 -0.41 0.13 28 7 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 -0.02 -0.01 29 6 0.00 0.01 -0.01 0.02 0.02 -0.04 0.01 0.02 0.00 30 6 -0.01 0.01 0.02 -0.02 -0.00 0.04 -0.01 0.00 0.00 31 6 0.02 -0.02 -0.01 0.07 -0.07 -0.04 0.01 -0.01 -0.00 32 6 -0.01 0.01 -0.01 -0.03 0.05 -0.04 -0.00 0.01 -0.00 33 6 -0.00 -0.00 0.03 -0.01 -0.01 0.08 -0.00 -0.00 0.01 34 6 0.02 -0.01 -0.02 0.05 -0.04 -0.06 0.01 -0.01 -0.01 35 6 -0.02 0.03 -0.01 -0.06 0.09 -0.02 -0.01 0.01 -0.00 36 1 -0.08 0.09 0.05 -0.28 0.31 0.18 -0.04 0.04 0.02 37 1 0.05 -0.07 0.01 0.15 -0.21 0.03 0.02 -0.03 0.00 38 1 -0.02 -0.03 0.16 -0.06 -0.09 0.51 -0.01 -0.01 0.07 39 1 -0.04 0.05 0.02 -0.15 0.17 0.07 -0.02 0.02 0.01 40 1 0.08 -0.11 0.03 0.25 -0.36 0.11 0.03 -0.06 0.02 41 1 0.00 0.03 0.02 0.07 0.01 0.08 0.03 0.00 0.02 42 1 -0.01 -0.03 -0.02 -0.09 -0.08 -0.07 -0.02 -0.00 -0.00 43 6 -0.01 0.02 -0.01 -0.02 -0.01 0.02 0.01 0.01 -0.00 44 6 0.02 -0.02 0.05 -0.04 -0.01 -0.01 0.02 0.00 -0.00 45 6 -0.11 -0.02 -0.02 0.03 0.01 -0.00 -0.01 -0.00 0.00 46 6 0.04 0.04 -0.06 -0.00 -0.01 0.01 -0.00 -0.00 0.00 47 6 0.03 -0.03 0.07 -0.02 0.01 -0.02 0.01 -0.00 0.00 48 6 -0.07 0.00 -0.04 0.03 0.00 0.01 -0.01 -0.00 -0.00 49 6 0.08 0.05 -0.06 -0.03 -0.01 0.02 0.00 0.00 -0.01 50 1 0.45 0.06 0.02 -0.10 -0.02 0.00 0.00 -0.00 -0.01 51 1 -0.22 -0.09 0.10 0.11 0.05 -0.05 -0.03 -0.01 0.01 52 1 0.17 -0.20 0.47 -0.06 0.06 -0.14 0.01 -0.01 0.03 53 1 0.27 0.05 -0.01 -0.04 -0.00 0.01 -0.00 -0.00 -0.00 54 1 -0.37 -0.16 0.24 0.15 0.07 -0.11 -0.04 -0.02 0.03 55 8 -0.00 -0.01 -0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 56 1 0.02 0.01 0.01 0.02 0.01 -0.00 -0.09 0.06 -0.05 57 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 58 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.05 91 92 93 A A A Frequencies -- 1147.9517 1175.7677 1178.6286 Red. masses -- 4.3661 2.7266 1.1466 Frc consts -- 3.3900 2.2209 0.9385 IR Inten -- 39.6293 41.2577 0.7461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 2 6 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 3 1 0.01 -0.02 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 1 -0.00 0.01 0.00 -0.00 0.03 0.00 -0.00 0.00 0.00 5 1 -0.00 0.00 0.00 0.01 -0.02 0.00 0.00 -0.00 0.00 6 6 -0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 7 1 0.00 -0.00 0.02 0.00 -0.01 0.01 0.00 -0.00 0.00 8 1 0.02 0.00 -0.04 0.01 0.00 -0.02 0.00 -0.00 -0.00 9 1 0.01 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.00 10 6 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 11 1 -0.00 -0.00 0.01 0.02 0.01 0.00 0.00 0.00 0.00 12 1 -0.01 -0.01 0.01 -0.02 -0.02 0.00 -0.00 -0.00 -0.00 13 1 0.02 0.02 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 14 7 0.00 -0.00 0.06 0.01 -0.00 0.02 0.00 -0.00 0.00 15 6 0.00 0.01 -0.02 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 16 6 -0.13 -0.06 0.00 0.05 0.03 -0.05 0.01 0.01 -0.00 17 6 0.01 -0.06 0.02 0.00 -0.05 0.04 0.00 -0.01 0.00 18 6 -0.00 -0.02 -0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 19 6 -0.01 0.02 -0.01 -0.02 -0.01 -0.01 -0.00 -0.01 -0.00 20 6 0.01 -0.01 0.01 0.02 -0.00 0.02 0.01 0.00 0.01 21 6 -0.00 0.02 -0.00 -0.00 0.03 -0.00 -0.00 0.01 -0.00 22 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 23 1 0.03 0.11 0.02 -0.02 -0.00 0.02 -0.01 -0.02 -0.00 24 1 -0.04 0.08 -0.03 -0.09 0.16 -0.06 -0.05 0.08 -0.04 25 1 0.06 0.00 0.04 0.17 0.03 0.12 0.11 0.02 0.07 26 1 0.02 0.14 0.02 -0.05 -0.11 -0.03 -0.03 -0.09 -0.02 27 1 0.01 -0.04 0.00 -0.10 0.12 -0.05 -0.03 0.05 -0.02 28 7 0.26 0.24 0.07 -0.01 0.15 0.17 -0.00 0.01 0.02 29 6 -0.11 -0.16 -0.09 -0.03 -0.06 -0.08 -0.01 0.00 -0.01 30 6 0.05 0.02 0.03 0.03 -0.05 -0.04 0.01 -0.02 -0.00 31 6 -0.01 0.00 -0.01 0.03 -0.03 0.01 -0.00 0.01 -0.01 32 6 -0.00 0.00 -0.00 -0.03 0.04 0.00 0.03 -0.02 -0.03 33 6 0.01 -0.01 -0.00 0.01 -0.00 -0.02 -0.01 -0.02 0.07 34 6 -0.01 0.01 0.00 -0.00 -0.00 0.01 -0.03 0.04 -0.02 35 6 -0.00 -0.02 -0.02 -0.01 0.01 0.02 0.01 -0.01 -0.01 36 1 0.11 -0.00 -0.04 -0.11 0.11 0.12 0.08 -0.08 -0.08 37 1 -0.04 0.06 -0.02 -0.01 -0.00 0.01 -0.25 0.39 -0.21 38 1 0.01 -0.00 -0.05 0.02 0.02 -0.09 -0.08 -0.13 0.65 39 1 -0.04 0.04 0.03 -0.19 0.18 0.14 0.26 -0.25 -0.24 40 1 0.01 0.10 -0.03 0.10 -0.15 0.07 -0.08 0.12 -0.07 41 1 -0.25 0.31 0.01 0.06 -0.35 -0.13 0.01 -0.02 -0.00 42 1 0.15 -0.25 -0.16 -0.12 0.25 0.07 -0.03 0.02 0.00 43 6 -0.03 -0.02 0.04 -0.00 -0.03 -0.02 -0.00 -0.00 -0.00 44 6 -0.20 -0.06 0.05 0.17 0.08 -0.04 0.02 0.01 -0.00 45 6 -0.02 0.00 -0.01 0.01 -0.01 0.01 0.00 -0.00 0.00 46 6 0.04 0.03 -0.05 -0.03 -0.03 0.05 -0.00 -0.00 0.00 47 6 -0.03 -0.01 0.01 0.02 0.01 -0.02 0.00 0.00 -0.00 48 6 0.07 0.00 0.02 -0.07 -0.01 -0.01 -0.01 -0.00 -0.00 49 6 -0.00 -0.01 0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 50 1 0.24 0.02 0.09 -0.13 0.01 -0.04 -0.02 0.00 -0.00 51 1 0.19 0.08 -0.09 -0.23 -0.11 0.13 -0.02 -0.01 0.01 52 1 -0.03 -0.02 0.03 -0.01 0.05 -0.10 -0.00 0.00 -0.01 53 1 0.22 0.06 -0.00 -0.13 -0.04 0.02 -0.01 -0.00 0.00 54 1 0.14 0.10 -0.17 -0.14 -0.09 0.18 -0.01 -0.01 0.02 55 8 0.02 -0.01 -0.05 -0.03 -0.05 -0.07 -0.00 -0.00 -0.01 56 1 -0.32 -0.10 -0.03 -0.29 -0.23 -0.02 -0.03 -0.01 -0.01 57 8 0.02 -0.01 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.00 58 1 0.03 -0.01 0.12 0.02 0.01 0.03 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 1179.5153 1180.8020 1197.6112 Red. masses -- 1.1884 1.1453 2.5332 Frc consts -- 0.9741 0.9408 2.1407 IR Inten -- 2.1303 0.5912 5.5160 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 0.01 -0.01 2 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 3 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.01 -0.00 4 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.03 -0.01 5 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 6 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 7 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 8 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 0.00 0.04 9 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.02 10 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 11 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 12 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.03 -0.00 13 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.01 14 7 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 15 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 16 6 -0.01 0.01 0.01 0.01 0.00 -0.00 0.00 -0.13 -0.01 17 6 0.01 -0.02 -0.00 -0.00 -0.00 0.00 -0.11 0.28 -0.03 18 6 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.01 0.03 0.00 19 6 -0.02 -0.05 -0.01 0.00 0.01 0.00 0.06 -0.07 0.04 20 6 0.05 0.01 0.04 -0.01 -0.00 -0.00 -0.01 0.03 -0.00 21 6 -0.02 0.05 -0.02 0.00 -0.00 0.00 -0.02 -0.10 -0.02 22 6 -0.01 -0.02 -0.00 0.00 0.00 -0.00 0.01 0.06 0.00 23 1 -0.03 -0.13 -0.03 0.00 0.02 0.01 -0.07 -0.17 -0.03 24 1 -0.25 0.37 -0.18 0.02 -0.04 0.02 0.05 -0.22 0.05 25 1 0.50 0.11 0.35 -0.05 -0.01 -0.03 0.15 0.07 0.10 26 1 -0.13 -0.45 -0.08 0.01 0.05 0.01 -0.07 -0.53 -0.03 27 1 -0.12 0.18 -0.09 0.01 -0.01 0.01 0.14 -0.15 0.11 28 7 -0.00 -0.03 -0.03 -0.00 0.01 0.02 0.02 0.04 0.02 29 6 0.01 0.01 0.02 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 30 6 -0.01 0.01 0.01 0.01 -0.01 -0.00 0.01 -0.01 -0.00 31 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.02 0.01 32 6 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 0.02 0.00 33 6 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 34 6 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 35 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.01 36 1 -0.01 0.00 0.00 -0.01 0.01 0.01 0.06 -0.06 -0.05 37 1 0.06 -0.09 0.05 -0.01 0.02 -0.01 -0.08 0.13 -0.06 38 1 0.01 0.03 -0.13 -0.00 -0.00 0.02 -0.00 -0.00 0.01 39 1 -0.03 0.02 0.03 -0.01 0.01 0.00 -0.11 0.10 0.09 40 1 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.07 -0.11 0.06 41 1 -0.01 0.06 0.02 0.01 -0.03 -0.01 0.00 -0.01 0.01 42 1 0.02 -0.04 -0.01 -0.01 0.03 0.01 -0.01 0.03 -0.00 43 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 44 6 -0.03 -0.01 0.01 0.02 0.01 -0.00 -0.01 -0.00 0.00 45 6 -0.00 0.00 -0.00 0.01 0.01 -0.01 -0.00 -0.00 0.00 46 6 -0.00 0.00 -0.01 -0.05 -0.01 -0.01 0.00 0.00 -0.00 47 6 -0.00 -0.01 0.01 0.03 -0.03 0.06 -0.00 -0.00 0.00 48 6 0.01 0.00 -0.00 0.02 0.02 -0.03 0.00 -0.00 0.00 49 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 50 1 0.01 -0.00 0.00 -0.16 -0.01 -0.05 0.03 0.00 0.01 51 1 0.07 0.04 -0.05 0.28 0.20 -0.28 0.00 -0.00 0.00 52 1 0.02 -0.03 0.08 0.21 -0.25 0.58 0.00 -0.00 0.01 53 1 -0.03 0.00 -0.02 -0.50 -0.04 -0.13 0.00 0.00 -0.00 54 1 0.04 0.02 -0.04 0.11 0.06 -0.11 0.01 0.01 -0.01 55 8 0.00 0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 56 1 0.02 0.10 -0.02 -0.02 -0.03 0.00 0.17 -0.50 0.16 57 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 58 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 0.01 -0.08 97 98 99 A A A Frequencies -- 1199.6511 1202.2352 1208.4732 Red. masses -- 1.1424 1.1823 1.1539 Frc consts -- 0.9686 1.0069 0.9929 IR Inten -- 4.3465 0.7176 3.7743 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 -0.01 2 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 4 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 5 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 6 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 8 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 9 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 10 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 12 1 -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 -0.00 -0.00 14 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 -0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.01 0.00 17 6 0.00 -0.01 -0.00 -0.01 0.03 -0.00 0.02 -0.03 0.01 18 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 0.04 -0.02 19 6 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.02 -0.04 -0.01 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 21 6 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.03 -0.03 0.02 22 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.06 0.01 23 1 0.01 0.02 0.00 -0.00 -0.00 0.00 0.13 0.50 0.09 24 1 0.01 -0.01 0.01 0.02 -0.04 0.01 0.27 -0.38 0.19 25 1 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.03 -0.02 -0.02 26 1 -0.00 -0.00 -0.00 -0.01 -0.07 -0.00 -0.12 -0.39 -0.08 27 1 -0.01 0.02 -0.01 0.01 -0.01 0.01 -0.28 0.40 -0.21 28 7 -0.00 -0.01 -0.00 0.01 0.02 0.02 0.00 -0.00 -0.00 29 6 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 30 6 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 31 6 0.00 -0.00 0.00 -0.03 0.04 -0.02 0.00 -0.00 0.00 32 6 -0.00 0.00 0.00 0.03 -0.03 -0.03 -0.00 0.00 -0.00 33 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 34 6 -0.00 0.00 -0.00 0.02 -0.04 0.02 -0.00 0.00 0.00 35 6 0.00 -0.00 -0.00 -0.04 0.03 0.03 0.00 -0.00 -0.00 36 1 0.03 -0.03 -0.03 -0.29 0.29 0.27 -0.00 0.00 0.00 37 1 -0.02 0.03 -0.02 0.23 -0.36 0.20 -0.01 0.02 -0.00 38 1 -0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 39 1 -0.02 0.02 0.02 0.30 -0.28 -0.27 -0.02 0.02 0.01 40 1 0.03 -0.04 0.02 -0.25 0.38 -0.21 0.00 0.00 -0.00 41 1 0.01 -0.01 -0.00 0.00 -0.03 -0.02 -0.01 0.01 0.00 42 1 0.00 0.01 0.01 -0.01 0.01 -0.00 -0.00 0.02 0.01 43 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 44 6 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 45 6 0.03 0.03 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 46 6 -0.05 -0.00 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 47 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 48 6 -0.03 -0.02 0.04 -0.01 -0.00 0.00 0.01 0.00 0.00 49 6 0.06 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 50 1 0.49 0.03 0.12 0.04 0.00 0.01 -0.00 0.00 0.00 51 1 -0.32 -0.22 0.31 -0.04 -0.02 0.03 0.02 0.01 -0.02 52 1 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 53 1 -0.44 -0.03 -0.12 -0.06 -0.01 -0.01 0.03 0.00 0.00 54 1 0.33 0.21 -0.32 0.02 0.01 -0.02 -0.00 -0.00 0.00 55 8 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 56 1 -0.00 0.01 -0.00 -0.00 -0.09 0.02 -0.03 0.06 -0.02 57 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 58 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 100 101 102 A A A Frequencies -- 1220.5359 1237.2893 1244.8572 Red. masses -- 3.2112 2.4655 2.7382 Frc consts -- 2.8185 2.2238 2.5001 IR Inten -- 9.8536 108.2420 26.6678 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.21 0.00 0.22 0.06 0.33 -0.05 2 6 -0.00 -0.00 0.00 -0.07 -0.01 -0.09 -0.04 -0.09 0.03 3 1 -0.00 0.00 0.00 0.26 -0.09 0.06 0.07 0.14 0.06 4 1 0.00 0.00 -0.00 -0.13 0.34 0.12 0.16 -0.00 -0.15 5 1 0.00 -0.00 -0.00 0.13 -0.17 0.19 0.16 -0.31 -0.16 6 6 -0.00 -0.00 0.00 -0.09 -0.00 -0.07 -0.02 -0.13 0.01 7 1 -0.00 0.00 0.00 0.07 -0.10 0.22 -0.25 0.16 0.31 8 1 -0.00 0.00 0.00 0.20 0.04 -0.35 0.02 0.30 0.09 9 1 -0.00 0.00 0.00 0.20 0.07 0.12 0.25 0.08 -0.30 10 6 -0.00 0.00 0.00 -0.06 0.01 -0.09 -0.00 -0.10 0.01 11 1 0.00 0.00 -0.00 0.07 -0.02 0.22 -0.28 -0.20 -0.01 12 1 0.00 -0.00 -0.00 -0.27 -0.24 0.10 -0.02 0.09 0.07 13 1 -0.00 -0.00 -0.00 0.24 0.02 0.05 -0.15 0.07 -0.05 14 7 0.00 -0.00 0.01 -0.04 0.01 -0.04 -0.00 -0.03 0.01 15 6 -0.00 -0.00 -0.00 -0.02 0.01 -0.00 0.01 0.01 -0.00 16 6 0.01 -0.01 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 17 6 -0.01 0.01 0.00 -0.00 0.01 -0.00 0.01 0.01 0.00 18 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 22 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 23 1 0.01 0.05 0.01 0.00 0.00 -0.00 -0.01 -0.03 -0.01 24 1 0.03 -0.05 0.02 0.02 -0.04 0.02 -0.00 0.01 -0.00 25 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 26 1 -0.02 -0.07 -0.01 -0.01 -0.03 -0.00 0.00 0.01 0.00 27 1 -0.03 0.04 -0.02 -0.01 0.02 -0.01 0.00 -0.00 -0.00 28 7 0.01 0.04 0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 29 6 0.11 -0.13 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 30 6 -0.25 0.26 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 31 6 -0.03 0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 32 6 0.05 -0.08 0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 33 6 -0.02 0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 6 0.06 -0.05 -0.08 0.00 -0.00 -0.00 -0.00 0.00 0.00 35 6 -0.03 0.04 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 36 1 0.28 -0.27 -0.29 0.00 -0.01 -0.01 -0.00 0.00 -0.00 37 1 0.15 -0.18 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 38 1 -0.02 0.01 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 39 1 0.24 -0.28 -0.10 0.00 -0.00 0.00 -0.00 0.00 0.00 40 1 0.16 -0.28 0.19 0.00 -0.00 0.00 -0.00 0.00 -0.00 41 1 0.15 -0.27 -0.07 0.00 -0.00 0.00 -0.00 0.01 0.00 42 1 0.15 -0.24 -0.06 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 43 6 -0.02 -0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 44 6 0.04 0.02 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 45 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 47 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 48 6 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 49 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 50 1 -0.08 -0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 51 1 0.00 0.01 -0.02 0.01 0.01 -0.01 -0.00 -0.00 0.00 52 1 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 53 1 -0.04 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 54 1 -0.04 -0.03 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 55 8 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 56 1 -0.06 -0.08 0.00 -0.01 -0.00 0.01 -0.04 0.07 -0.03 57 8 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 58 1 0.01 0.00 0.02 -0.08 0.01 -0.11 0.00 -0.04 0.03 103 104 105 A A A Frequencies -- 1249.5079 1268.0191 1271.5494 Red. masses -- 2.4658 1.9551 1.8314 Frc consts -- 2.2683 1.8521 1.7446 IR Inten -- 3.5422 101.9005 37.2106 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.07 -0.18 0.08 -0.01 -0.07 -0.08 0.01 0.06 2 6 -0.07 0.00 0.06 -0.02 -0.00 0.03 0.02 0.00 -0.02 3 1 -0.02 0.30 0.06 -0.01 0.12 0.02 0.00 -0.11 -0.02 4 1 0.10 0.13 -0.10 0.05 0.04 -0.05 -0.04 -0.04 0.04 5 1 0.05 -0.12 -0.13 0.02 -0.04 -0.06 -0.02 0.04 0.05 6 6 -0.06 0.03 0.03 -0.02 0.00 0.02 0.02 -0.00 -0.01 7 1 0.04 -0.06 0.15 0.00 -0.01 0.07 -0.00 0.01 -0.07 8 1 -0.00 -0.04 -0.03 -0.01 -0.00 0.01 0.00 -0.00 -0.00 9 1 -0.01 -0.00 0.23 0.00 -0.00 0.07 -0.01 -0.00 -0.07 10 6 -0.06 0.04 0.06 -0.02 0.01 0.03 0.02 -0.01 -0.02 11 1 0.16 0.16 -0.12 0.03 0.04 -0.05 -0.03 -0.04 0.04 12 1 0.06 -0.16 -0.14 0.03 -0.04 -0.05 -0.02 0.05 0.04 13 1 -0.12 -0.30 0.02 -0.06 -0.11 0.00 0.05 0.10 -0.00 14 7 -0.06 0.01 0.08 -0.03 0.01 -0.03 0.03 -0.01 0.02 15 6 -0.05 0.03 -0.06 0.02 -0.03 0.05 -0.01 0.04 -0.04 16 6 0.06 -0.07 0.04 -0.06 0.08 -0.01 0.05 -0.11 0.04 17 6 0.03 0.06 0.01 -0.04 -0.05 -0.02 0.07 0.07 0.02 18 6 -0.02 0.02 -0.01 0.02 -0.03 0.02 -0.03 0.02 -0.02 19 6 0.01 -0.02 0.00 -0.00 0.03 -0.00 -0.00 -0.03 -0.00 20 6 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.02 0.01 0.01 21 6 -0.01 -0.01 -0.01 0.02 -0.00 0.01 -0.03 0.01 -0.02 22 6 -0.01 -0.01 -0.01 0.02 0.02 0.01 -0.03 -0.03 -0.01 23 1 -0.04 -0.14 -0.04 0.04 0.11 0.03 -0.06 -0.20 -0.06 24 1 0.03 -0.06 0.02 -0.04 0.08 -0.03 0.05 -0.10 0.03 25 1 -0.05 -0.01 -0.03 0.05 0.01 0.03 -0.06 -0.01 -0.04 26 1 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.03 0.06 0.01 27 1 -0.02 0.03 -0.02 0.03 -0.04 0.03 -0.03 0.04 -0.03 28 7 -0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.02 -0.02 29 6 0.00 0.01 0.00 -0.00 -0.02 0.03 -0.00 -0.02 0.02 30 6 0.00 -0.01 0.01 -0.01 0.02 -0.09 -0.01 0.01 -0.07 31 6 -0.00 0.00 -0.00 0.01 -0.02 0.03 0.01 -0.02 0.02 32 6 0.00 0.00 -0.00 -0.02 0.01 0.03 -0.01 0.01 0.02 33 6 0.00 -0.00 0.00 0.00 0.01 -0.03 0.00 0.01 -0.02 34 6 -0.00 0.00 -0.00 0.02 -0.03 0.02 0.01 -0.02 0.01 35 6 0.00 -0.00 -0.00 -0.02 0.01 0.04 -0.02 0.01 0.03 36 1 0.00 -0.00 -0.01 -0.07 0.05 0.08 -0.07 0.05 0.07 37 1 0.00 -0.00 0.00 -0.05 0.07 -0.04 -0.04 0.06 -0.03 38 1 0.00 0.00 -0.01 -0.01 -0.01 0.07 -0.01 -0.01 0.05 39 1 -0.01 0.01 0.01 0.07 -0.08 -0.05 0.05 -0.06 -0.04 40 1 -0.01 0.01 -0.01 0.06 -0.11 0.07 0.05 -0.09 0.06 41 1 -0.01 0.04 0.01 0.06 -0.40 -0.21 0.04 -0.31 -0.18 42 1 -0.01 -0.05 -0.02 0.01 0.51 0.25 -0.00 0.40 0.20 43 6 -0.01 0.01 0.01 0.09 0.01 -0.08 0.06 0.01 -0.04 44 6 0.01 0.00 -0.00 -0.11 -0.02 0.01 -0.07 -0.01 -0.00 45 6 0.00 0.00 -0.00 -0.02 -0.01 0.02 -0.01 -0.01 0.01 46 6 -0.00 -0.00 0.00 0.02 0.02 -0.02 0.02 0.01 -0.01 47 6 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 48 6 -0.00 0.00 -0.00 0.03 -0.00 0.02 0.02 -0.00 0.01 49 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 50 1 -0.01 -0.00 -0.01 0.12 0.02 0.05 0.08 0.01 0.03 51 1 -0.01 -0.00 0.00 0.11 0.05 -0.05 0.07 0.03 -0.04 52 1 0.00 -0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 0.02 53 1 -0.01 -0.00 0.00 0.09 0.02 -0.01 0.05 0.01 -0.00 54 1 -0.01 -0.01 0.01 0.04 0.03 -0.04 0.02 0.01 -0.02 55 8 -0.00 -0.01 -0.01 -0.00 0.01 0.02 -0.00 -0.00 0.00 56 1 -0.21 0.26 -0.12 0.25 -0.29 0.17 -0.32 0.50 -0.24 57 8 0.05 -0.01 -0.04 0.01 0.00 -0.01 -0.01 -0.00 0.01 58 1 0.12 -0.04 0.48 -0.05 0.01 -0.06 0.05 -0.02 0.06 106 107 108 A A A Frequencies -- 1315.0381 1318.6134 1328.6633 Red. masses -- 4.9959 3.5171 3.6964 Frc consts -- 5.0902 3.6031 3.8447 IR Inten -- 11.1602 33.4070 102.6227 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.01 0.09 -0.03 -0.08 -0.02 0.01 0.01 2 6 -0.00 -0.00 0.00 -0.01 -0.00 0.03 0.00 0.00 -0.00 3 1 -0.00 0.01 0.00 -0.02 0.12 0.02 0.00 -0.02 -0.00 4 1 0.00 0.01 -0.00 0.06 0.04 -0.05 -0.01 -0.01 0.00 5 1 -0.00 -0.00 -0.00 -0.02 0.00 -0.06 0.01 -0.00 0.01 6 6 -0.00 0.00 0.00 -0.01 0.01 0.02 0.00 -0.00 -0.00 7 1 0.00 -0.00 0.01 0.01 -0.01 0.06 -0.00 0.00 -0.01 8 1 -0.00 -0.00 0.00 -0.01 -0.03 0.03 0.00 0.00 -0.00 9 1 0.00 -0.00 0.01 -0.02 -0.01 0.06 0.00 0.00 -0.02 10 6 -0.00 0.00 0.00 -0.02 0.01 0.03 0.00 -0.00 -0.00 11 1 0.00 0.00 -0.00 0.01 0.04 -0.06 -0.00 -0.01 0.01 12 1 0.00 -0.01 -0.00 0.05 -0.05 -0.07 -0.00 0.01 0.01 13 1 -0.00 -0.01 0.00 -0.05 -0.11 0.01 0.01 0.02 -0.00 14 7 -0.00 0.00 -0.01 -0.01 0.01 -0.13 0.01 -0.00 0.02 15 6 0.01 -0.00 0.02 0.17 -0.03 0.21 -0.02 0.01 -0.04 16 6 -0.02 -0.02 -0.00 -0.06 -0.03 -0.06 0.04 0.03 0.01 17 6 0.01 0.01 0.00 0.12 0.06 0.08 -0.01 -0.00 0.01 18 6 -0.01 0.01 -0.00 -0.06 0.08 -0.05 0.01 -0.01 0.01 19 6 -0.00 -0.01 -0.00 -0.03 -0.11 -0.02 0.00 0.01 -0.00 20 6 0.01 0.00 0.00 0.08 0.02 0.06 -0.01 -0.00 -0.01 21 6 -0.01 0.00 -0.00 -0.07 0.07 -0.05 0.00 -0.01 0.00 22 6 -0.00 -0.01 -0.00 -0.04 -0.09 -0.02 0.00 0.01 -0.00 23 1 0.00 0.00 -0.00 -0.02 -0.03 -0.01 -0.02 -0.05 -0.01 24 1 0.01 -0.01 0.01 0.09 -0.16 0.07 -0.00 0.00 -0.00 25 1 -0.01 -0.00 -0.01 -0.10 -0.02 -0.07 0.02 0.01 0.01 26 1 0.00 0.01 0.00 0.05 0.16 0.03 0.00 0.02 0.00 27 1 0.00 -0.00 -0.00 0.02 -0.04 0.01 -0.02 0.03 -0.01 28 7 0.03 0.01 -0.02 0.01 0.01 0.02 -0.04 0.00 0.04 29 6 -0.00 -0.03 0.01 0.00 0.00 -0.02 0.00 0.04 -0.02 30 6 0.01 0.02 -0.09 -0.01 -0.01 0.04 -0.05 -0.05 0.20 31 6 0.02 -0.04 0.03 -0.01 0.02 -0.01 -0.08 0.12 -0.07 32 6 -0.03 0.03 0.04 0.02 -0.02 -0.02 0.10 -0.10 -0.09 33 6 0.01 0.01 -0.05 -0.00 -0.01 0.03 -0.02 -0.03 0.15 34 6 0.03 -0.04 0.03 -0.01 0.02 -0.02 -0.07 0.12 -0.08 35 6 -0.03 0.02 0.03 0.01 -0.01 -0.02 0.09 -0.08 -0.09 36 1 -0.02 0.02 0.03 0.01 -0.01 -0.01 -0.04 0.02 0.02 37 1 -0.06 0.09 -0.04 0.03 -0.05 0.02 0.14 -0.22 0.10 38 1 -0.01 -0.01 0.06 0.00 0.00 -0.03 0.03 0.03 -0.18 39 1 0.07 -0.07 -0.06 -0.03 0.03 0.03 -0.16 0.14 0.13 40 1 0.02 -0.04 0.03 -0.00 0.01 -0.01 0.03 -0.06 0.03 41 1 -0.05 0.06 -0.01 0.02 -0.00 0.03 0.19 -0.53 -0.13 42 1 0.04 0.10 0.06 -0.01 -0.04 -0.03 -0.08 0.16 0.05 43 6 -0.05 0.03 0.01 0.00 -0.02 -0.02 0.12 0.02 -0.11 44 6 0.14 -0.11 0.31 -0.00 0.00 -0.00 -0.06 -0.04 0.09 45 6 0.11 0.10 -0.14 -0.00 -0.00 0.00 0.02 0.02 -0.02 46 6 -0.21 -0.01 -0.06 0.00 0.00 -0.00 -0.05 0.01 -0.04 47 6 0.06 -0.07 0.16 -0.00 0.00 -0.00 0.02 -0.02 0.05 48 6 0.12 0.10 -0.15 -0.00 -0.00 0.00 0.06 0.03 -0.03 49 6 -0.18 0.00 -0.07 0.00 -0.00 0.00 -0.08 -0.01 -0.02 50 1 -0.22 -0.01 -0.10 0.02 0.00 0.01 0.11 0.02 0.04 51 1 -0.33 -0.20 0.27 0.01 0.00 -0.00 0.01 -0.01 0.02 52 1 -0.07 0.09 -0.20 0.00 -0.00 0.00 -0.02 0.02 -0.05 53 1 0.40 0.05 0.10 -0.00 0.00 -0.00 0.18 0.03 0.02 54 1 0.11 0.08 -0.15 -0.00 0.00 0.00 0.03 0.03 -0.04 55 8 -0.01 -0.02 -0.01 0.00 0.01 0.01 -0.01 -0.00 0.01 56 1 0.13 0.10 -0.02 -0.21 0.13 -0.13 -0.28 -0.22 0.04 57 8 -0.00 0.00 -0.00 -0.10 0.02 0.04 0.01 -0.00 -0.00 58 1 -0.02 0.01 -0.05 -0.28 0.08 -0.68 0.04 -0.02 0.11 109 110 111 A A A Frequencies -- 1331.5278 1351.5651 1358.1360 Red. masses -- 2.5153 1.6731 1.4274 Frc consts -- 2.6275 1.8008 1.5512 IR Inten -- 13.2499 173.0533 21.9724 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 1 -0.01 0.04 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 4 1 0.03 0.01 -0.02 -0.01 0.00 0.01 -0.00 0.00 0.00 5 1 -0.01 0.01 -0.02 0.00 -0.00 0.01 0.00 0.00 0.00 6 6 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 1 0.00 -0.00 0.02 0.00 -0.00 0.01 0.00 -0.00 0.00 8 1 -0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 9 1 -0.01 -0.00 0.02 0.00 -0.00 0.01 0.00 -0.00 0.00 10 6 -0.01 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 11 1 0.00 0.01 -0.02 -0.00 -0.00 0.01 -0.00 -0.00 0.00 12 1 0.02 -0.02 -0.03 -0.01 -0.00 0.01 -0.00 -0.00 0.00 13 1 -0.01 -0.04 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 7 -0.00 0.00 -0.05 -0.01 0.00 0.00 -0.00 0.00 0.00 15 6 0.08 -0.01 0.09 -0.02 0.00 -0.00 -0.01 0.00 -0.00 16 6 0.03 -0.07 0.01 -0.07 -0.04 -0.00 -0.02 -0.01 -0.00 17 6 -0.11 -0.03 -0.11 0.01 -0.00 -0.01 -0.00 -0.00 -0.01 18 6 0.06 -0.09 0.05 -0.01 0.02 -0.01 -0.00 0.01 -0.00 19 6 0.04 0.12 0.02 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 20 6 -0.10 -0.02 -0.07 0.02 0.00 0.01 0.01 0.00 0.00 21 6 0.07 -0.09 0.05 -0.01 0.01 -0.00 -0.00 0.00 -0.00 22 6 0.04 0.11 0.03 -0.00 -0.02 0.00 -0.00 -0.01 0.00 23 1 0.01 -0.03 -0.01 0.04 0.09 0.01 0.02 0.05 0.01 24 1 -0.10 0.16 -0.07 -0.00 0.01 -0.00 -0.01 0.01 -0.00 25 1 0.11 0.03 0.08 -0.03 -0.01 -0.02 -0.02 -0.00 -0.01 26 1 -0.04 -0.18 -0.04 -0.00 -0.02 -0.00 -0.00 -0.02 -0.00 27 1 -0.03 0.04 -0.03 0.05 -0.05 0.02 0.02 -0.03 0.01 28 7 0.01 0.03 0.01 0.06 0.03 -0.03 0.01 0.01 -0.00 29 6 -0.01 -0.00 -0.00 -0.02 -0.02 0.02 -0.01 0.00 0.01 30 6 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.01 31 6 -0.01 0.01 -0.00 -0.04 0.06 -0.02 -0.00 0.01 -0.00 32 6 0.01 -0.01 -0.01 0.03 -0.03 -0.02 0.00 -0.00 -0.00 33 6 -0.00 -0.00 0.01 -0.01 -0.01 0.08 -0.00 -0.00 0.01 34 6 -0.01 0.01 -0.01 -0.02 0.03 -0.01 -0.00 0.00 0.00 35 6 0.01 -0.01 -0.01 0.05 -0.06 -0.03 0.01 -0.01 -0.00 36 1 -0.02 0.01 0.02 -0.19 0.17 0.19 -0.03 0.02 0.03 37 1 0.00 -0.01 0.00 -0.05 0.07 -0.03 -0.01 0.02 -0.01 38 1 0.00 0.00 -0.02 0.02 0.03 -0.17 0.00 0.00 -0.02 39 1 -0.01 0.01 0.01 0.05 -0.06 -0.04 0.01 -0.01 -0.01 40 1 0.02 -0.02 0.02 0.15 -0.24 0.15 0.02 -0.03 0.02 41 1 0.01 -0.06 -0.03 -0.01 -0.16 -0.11 0.00 -0.05 -0.03 42 1 -0.01 0.02 0.00 0.00 0.22 0.11 0.02 -0.00 -0.00 43 6 -0.02 -0.01 0.01 -0.08 0.00 0.08 -0.02 -0.01 0.03 44 6 0.01 0.01 -0.00 0.05 0.01 -0.00 -0.01 0.03 -0.07 45 6 0.00 0.00 -0.00 -0.02 -0.01 0.00 0.09 0.04 -0.05 46 6 -0.00 -0.00 0.00 0.01 -0.00 0.01 -0.02 -0.01 0.01 47 6 0.00 -0.00 0.00 -0.01 0.01 -0.03 0.03 -0.03 0.08 48 6 -0.00 0.00 -0.00 -0.03 -0.00 0.00 0.02 0.00 -0.00 49 6 0.00 0.00 0.00 0.04 0.01 0.01 -0.09 -0.02 0.00 50 1 -0.02 -0.00 -0.00 -0.21 -0.01 -0.06 0.54 0.01 0.16 51 1 -0.01 -0.00 0.00 -0.08 -0.04 0.04 0.18 0.11 -0.15 52 1 -0.00 0.00 -0.00 0.02 -0.03 0.06 -0.10 0.11 -0.26 53 1 -0.02 -0.00 0.00 -0.00 -0.00 0.01 -0.30 -0.04 -0.06 54 1 -0.01 -0.01 0.01 0.06 0.04 -0.06 -0.36 -0.26 0.38 55 8 0.00 0.00 -0.00 0.00 -0.01 -0.02 0.00 0.00 -0.00 56 1 -0.30 0.68 -0.31 0.63 0.32 0.00 0.18 0.10 -0.00 57 8 -0.06 0.01 0.03 0.02 -0.00 -0.01 0.01 -0.00 -0.00 58 1 -0.12 0.03 -0.30 0.02 -0.00 0.04 0.00 -0.00 0.01 112 113 114 A A A Frequencies -- 1366.6071 1369.4853 1392.2444 Red. masses -- 1.3010 1.3457 1.2344 Frc consts -- 1.4315 1.4870 1.4097 IR Inten -- 15.6043 22.6302 17.1860 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 0.02 -0.00 2 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 -0.07 -0.01 3 1 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.07 0.29 -0.06 4 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.28 0.14 5 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.21 0.19 0.06 6 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.02 7 1 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.02 -0.08 8 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.07 0.04 -0.06 9 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.03 -0.06 10 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.08 -0.08 0.01 11 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.42 0.16 -0.08 12 1 0.00 0.00 -0.01 -0.00 0.00 0.00 0.23 0.39 -0.19 13 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.29 0.34 0.17 14 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 15 6 0.01 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 16 6 0.02 0.02 -0.01 0.06 0.00 0.02 -0.00 0.00 0.00 17 6 0.02 0.01 0.03 -0.06 -0.01 -0.04 -0.00 -0.00 -0.00 18 6 0.01 -0.03 0.01 -0.03 0.07 -0.02 -0.00 0.00 -0.00 19 6 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 20 6 -0.03 -0.01 -0.02 0.06 0.01 0.04 0.00 -0.00 0.00 21 6 -0.00 -0.01 -0.00 0.01 0.00 0.01 -0.00 0.00 -0.00 22 6 0.00 0.04 0.00 -0.00 -0.07 -0.00 -0.00 0.00 -0.00 23 1 -0.08 -0.25 -0.05 0.15 0.48 0.10 0.00 0.00 -0.00 24 1 0.06 -0.10 0.05 -0.14 0.21 -0.10 0.00 -0.00 0.00 25 1 0.10 0.03 0.07 -0.22 -0.05 -0.15 0.00 -0.00 0.00 26 1 0.03 0.13 0.02 -0.07 -0.28 -0.04 -0.00 -0.00 -0.00 27 1 -0.14 0.18 -0.09 0.27 -0.36 0.20 0.00 -0.00 0.00 28 7 -0.03 -0.02 0.00 -0.03 -0.01 0.00 0.00 -0.00 -0.00 29 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 30 6 0.01 0.03 -0.06 0.01 0.01 -0.03 0.00 -0.00 -0.00 31 6 -0.03 0.04 -0.01 -0.01 0.02 -0.01 -0.00 0.00 -0.00 32 6 -0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 33 6 -0.01 -0.01 0.05 -0.00 -0.00 0.02 -0.00 -0.00 0.00 34 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 35 6 0.03 -0.04 -0.02 0.01 -0.02 -0.01 0.00 -0.00 -0.00 36 1 -0.22 0.23 0.23 -0.11 0.11 0.11 -0.00 0.00 0.00 37 1 -0.11 0.17 -0.08 -0.06 0.09 -0.05 -0.00 0.00 -0.00 38 1 0.03 0.04 -0.20 0.01 0.02 -0.10 0.00 0.00 -0.00 39 1 0.15 -0.15 -0.12 0.08 -0.07 -0.06 0.00 -0.00 -0.00 40 1 0.19 -0.29 0.18 0.09 -0.14 0.08 0.00 -0.00 0.00 41 1 -0.11 0.45 0.17 -0.04 0.17 0.05 0.00 -0.01 -0.01 42 1 -0.04 0.03 0.03 -0.01 -0.05 -0.02 0.00 -0.01 -0.01 43 6 0.01 -0.01 -0.02 0.02 0.00 -0.02 -0.00 0.00 0.00 44 6 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 47 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 49 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 50 1 0.05 -0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 51 1 0.02 0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 52 1 -0.01 0.01 -0.02 0.00 -0.00 0.01 0.00 -0.00 0.00 53 1 -0.02 -0.00 -0.00 0.02 0.00 0.00 -0.00 -0.00 0.00 54 1 -0.02 -0.01 0.02 0.01 0.01 -0.01 0.00 0.00 -0.00 55 8 0.00 0.01 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.00 56 1 -0.21 -0.21 0.03 -0.30 -0.01 -0.04 0.00 -0.00 0.00 57 8 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.00 0.00 0.00 58 1 -0.01 0.01 -0.03 0.01 -0.01 0.02 -0.00 -0.01 0.00 115 116 117 A A A Frequencies -- 1396.0497 1397.2330 1421.9411 Red. masses -- 1.2818 1.2326 1.2333 Frc consts -- 1.4719 1.4178 1.4691 IR Inten -- 28.8858 22.2460 16.1507 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.00 0.01 2 6 0.01 -0.01 -0.00 0.04 -0.08 -0.02 -0.03 0.06 0.01 3 1 -0.02 0.05 -0.01 -0.12 0.36 -0.09 0.09 -0.26 0.07 4 1 -0.01 0.05 0.03 -0.07 0.33 0.22 0.02 -0.26 -0.14 5 1 -0.04 0.03 0.02 -0.26 0.25 0.11 0.20 -0.18 -0.03 6 6 0.00 -0.00 -0.01 0.04 -0.00 -0.08 0.04 0.00 -0.10 7 1 -0.01 0.01 0.04 -0.04 0.12 0.35 -0.01 0.10 0.41 8 1 -0.03 0.00 0.03 -0.26 0.04 0.26 -0.32 0.03 0.30 9 1 -0.01 -0.02 0.03 -0.09 -0.14 0.32 -0.07 -0.15 0.37 10 6 0.00 0.00 -0.00 0.04 0.03 -0.01 -0.05 -0.04 0.00 11 1 -0.01 -0.00 0.01 -0.15 -0.07 0.05 0.23 0.08 -0.02 12 1 -0.01 -0.01 0.01 -0.11 -0.12 0.10 0.12 0.22 -0.10 13 1 -0.01 -0.01 -0.01 -0.13 -0.12 -0.08 0.17 0.17 0.09 14 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 15 6 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 16 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 0.01 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 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 23 1 0.01 0.05 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 1 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 25 1 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.03 -0.04 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 28 7 -0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 29 6 0.05 -0.11 -0.05 -0.01 0.01 0.01 0.00 -0.00 -0.00 30 6 -0.00 0.02 0.04 0.00 -0.00 -0.01 0.00 0.00 0.00 31 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 32 6 0.03 -0.03 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 33 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 34 6 -0.02 0.03 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 35 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 36 1 0.12 -0.11 -0.09 -0.01 0.01 0.01 0.00 -0.00 -0.00 37 1 0.11 -0.16 0.08 -0.01 0.02 -0.01 0.00 -0.00 0.00 38 1 -0.02 -0.03 0.15 0.00 0.00 -0.02 -0.00 -0.00 0.00 39 1 -0.11 0.10 0.10 0.01 -0.01 -0.01 -0.00 0.00 0.00 40 1 -0.07 0.12 -0.06 0.01 -0.01 0.01 -0.00 0.00 -0.00 41 1 -0.08 0.47 0.22 0.01 -0.05 -0.02 -0.00 0.01 0.00 42 1 -0.20 0.61 0.29 0.02 -0.07 -0.04 -0.00 0.01 0.00 43 6 -0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 44 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 45 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 46 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 47 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 48 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 49 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 50 1 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 51 1 0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 52 1 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 53 1 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 54 1 -0.02 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 55 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 56 1 0.11 0.08 -0.02 -0.03 -0.01 -0.00 -0.00 0.00 -0.00 57 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 58 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.01 0.03 118 119 120 A A A Frequencies -- 1461.6099 1472.0361 1477.7946 Red. masses -- 2.0438 1.0466 2.1197 Frc consts -- 2.5725 1.3362 2.7275 IR Inten -- 216.2224 0.4883 17.0087 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 0.02 0.02 -0.03 -0.00 -0.00 0.00 3 1 -0.01 0.00 -0.01 -0.15 0.21 -0.10 0.00 -0.00 0.00 4 1 -0.02 -0.02 0.01 -0.32 -0.28 0.25 0.00 0.00 -0.00 5 1 0.01 -0.01 0.01 0.22 -0.16 0.32 -0.00 0.00 -0.00 6 6 0.00 -0.00 0.00 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 7 1 -0.00 0.00 -0.00 -0.10 0.06 -0.15 -0.01 0.01 0.00 8 1 -0.00 0.00 0.00 0.06 0.27 0.02 0.00 0.00 -0.00 9 1 0.00 0.00 -0.00 0.09 -0.01 0.16 -0.01 -0.00 0.00 10 6 0.00 -0.00 -0.00 -0.01 0.01 0.03 -0.00 0.00 0.00 11 1 0.02 0.00 0.01 -0.23 -0.01 -0.28 -0.01 -0.00 0.00 12 1 -0.01 0.02 0.02 0.16 -0.29 -0.27 0.01 -0.00 -0.01 13 1 -0.02 0.01 -0.01 0.18 0.08 0.10 0.01 -0.00 0.00 14 7 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 15 6 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 6 -0.03 -0.04 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.01 18 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 19 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 21 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 22 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 24 1 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.02 -0.02 0.01 25 1 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.03 0.01 0.02 26 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.03 0.01 27 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 28 7 -0.11 0.03 0.17 0.00 -0.00 -0.00 0.01 -0.00 -0.02 29 6 -0.00 -0.00 -0.06 0.00 0.00 0.00 0.01 -0.00 0.01 30 6 -0.01 -0.01 0.03 -0.00 0.00 0.00 0.00 0.00 -0.01 31 6 0.02 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.01 32 6 -0.03 0.03 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.00 33 6 -0.00 -0.00 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.01 34 6 0.03 -0.04 0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 35 6 -0.01 0.02 -0.02 -0.00 0.00 -0.00 0.00 -0.01 0.00 36 1 -0.00 0.01 -0.03 0.00 -0.00 -0.00 -0.01 0.00 0.01 37 1 -0.06 0.10 -0.07 -0.00 0.00 -0.00 0.01 -0.02 0.02 38 1 0.02 0.03 -0.16 0.00 0.00 -0.00 -0.01 -0.01 0.05 39 1 0.08 -0.07 -0.09 0.00 -0.00 -0.00 -0.02 0.02 0.02 40 1 0.00 0.01 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.01 41 1 0.13 0.14 0.41 -0.00 -0.00 -0.00 -0.05 0.02 -0.10 42 1 0.23 -0.17 -0.16 -0.00 0.00 0.00 -0.08 -0.01 0.02 43 6 0.13 0.02 -0.08 -0.00 0.00 0.00 -0.03 -0.03 0.02 44 6 -0.03 0.00 -0.01 0.00 -0.00 0.00 -0.04 0.05 -0.13 45 6 -0.00 -0.01 0.03 -0.00 0.00 -0.00 0.10 0.01 0.03 46 6 -0.03 -0.00 -0.01 0.00 0.00 0.00 -0.13 -0.04 0.03 47 6 0.00 0.01 -0.02 0.00 -0.00 0.00 -0.04 0.04 -0.10 48 6 0.03 0.00 0.01 -0.00 -0.00 0.00 0.13 0.05 -0.04 49 6 -0.03 -0.01 -0.00 0.00 0.00 -0.00 -0.05 -0.04 0.07 50 1 0.10 0.01 0.04 -0.00 0.00 -0.00 0.11 -0.05 0.13 51 1 0.02 -0.01 0.02 0.00 0.00 -0.00 -0.24 -0.22 0.33 52 1 0.04 -0.04 0.09 -0.00 0.00 -0.00 0.20 -0.24 0.55 53 1 0.15 0.01 0.04 -0.00 -0.00 -0.00 0.38 -0.01 0.18 54 1 0.06 0.03 -0.03 -0.00 -0.00 -0.00 -0.04 -0.09 0.18 55 8 -0.02 -0.02 -0.02 0.00 0.00 0.00 0.01 0.02 0.01 56 1 0.56 0.39 -0.06 -0.00 -0.00 -0.00 -0.05 -0.03 0.00 57 8 0.02 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 58 1 0.02 -0.01 0.04 0.00 0.00 0.01 -0.00 0.00 -0.01 121 122 123 A A A Frequencies -- 1482.1066 1484.2405 1485.7942 Red. masses -- 2.1240 1.0482 1.0465 Frc consts -- 2.7489 1.3606 1.3611 IR Inten -- 16.7091 5.6761 0.9418 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.00 2 6 0.00 0.00 -0.00 0.02 0.01 0.00 0.02 0.01 0.03 3 1 -0.03 0.01 -0.02 -0.23 -0.02 -0.10 -0.30 -0.26 -0.10 4 1 -0.03 -0.02 0.03 -0.14 -0.02 0.16 0.00 0.20 0.09 5 1 0.02 -0.02 0.01 0.09 -0.09 -0.07 -0.01 -0.02 -0.41 6 6 -0.00 -0.00 0.00 -0.04 0.02 -0.01 -0.01 -0.03 -0.01 7 1 -0.01 -0.00 -0.03 0.37 -0.40 0.04 -0.06 0.00 -0.26 8 1 0.01 0.04 0.01 -0.23 -0.06 0.19 0.04 0.44 0.08 9 1 0.02 0.00 0.02 0.44 0.22 -0.03 0.25 0.02 0.29 10 6 0.00 -0.00 -0.00 0.02 -0.02 0.01 -0.01 0.02 -0.02 11 1 0.02 -0.00 0.04 0.12 0.08 -0.19 -0.02 -0.07 0.28 12 1 -0.01 0.04 0.03 -0.14 -0.02 0.18 0.06 0.13 -0.06 13 1 -0.02 -0.02 -0.01 -0.24 0.24 -0.09 0.14 -0.26 0.04 14 7 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 15 6 -0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 16 6 0.03 -0.01 0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.12 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.03 0.09 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.02 -0.14 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.10 -0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.02 0.14 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 22 6 0.06 -0.08 0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 1 0.14 0.17 0.09 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 24 1 0.27 -0.26 0.20 -0.01 0.01 -0.00 -0.01 0.01 -0.01 25 1 0.51 0.12 0.35 -0.01 -0.00 -0.01 -0.02 -0.00 -0.01 26 1 0.17 0.37 0.12 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 27 1 0.15 -0.06 0.11 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 7 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 29 6 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 30 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 33 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 34 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 35 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 -0.01 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 37 1 0.00 -0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 38 1 -0.00 -0.00 0.02 -0.00 -0.00 0.02 -0.00 -0.00 0.01 39 1 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.00 0.00 0.01 40 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 41 1 -0.03 0.04 -0.06 -0.01 0.01 -0.03 0.00 0.00 0.01 42 1 -0.09 -0.04 0.00 -0.03 -0.02 0.00 0.01 -0.01 -0.00 43 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 44 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 45 6 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 46 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 47 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 48 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 49 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 50 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 51 1 0.02 0.02 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 52 1 -0.01 0.02 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 53 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.01 0.01 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 55 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 56 1 -0.03 0.12 -0.04 -0.01 0.00 -0.00 0.00 0.00 -0.00 57 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 58 1 0.02 -0.01 0.04 0.02 -0.00 0.03 0.00 -0.01 0.00 124 125 126 A A A Frequencies -- 1488.7517 1489.7729 1490.8174 Red. masses -- 1.1303 1.8793 1.1679 Frc consts -- 1.4760 2.4575 1.5293 IR Inten -- 27.6606 18.2579 20.2184 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 -0.03 -0.01 0.00 0.02 0.01 -0.00 -0.01 2 6 0.01 0.02 -0.02 -0.01 -0.01 0.01 0.00 0.00 -0.00 3 1 -0.13 0.17 -0.07 0.09 -0.07 0.05 -0.05 0.04 -0.03 4 1 -0.24 -0.23 0.19 0.12 0.10 -0.10 -0.07 -0.06 0.06 5 1 0.18 -0.14 0.23 -0.09 0.07 -0.09 0.05 -0.04 0.06 6 6 0.01 -0.01 0.02 -0.00 0.00 -0.01 -0.00 -0.00 0.00 7 1 -0.13 0.13 -0.05 0.04 -0.03 0.03 -0.01 0.01 -0.00 8 1 0.10 0.04 -0.07 -0.03 -0.03 0.02 0.01 -0.00 -0.01 9 1 -0.14 -0.06 0.00 0.02 0.01 -0.01 -0.01 -0.00 -0.00 10 6 0.00 -0.02 -0.03 -0.00 0.01 0.01 0.00 -0.00 -0.01 11 1 0.27 0.01 0.35 -0.14 -0.01 -0.17 0.07 0.01 0.08 12 1 -0.16 0.35 0.28 0.08 -0.17 -0.14 -0.05 0.08 0.08 13 1 -0.20 -0.14 -0.11 0.10 0.07 0.05 -0.06 -0.03 -0.03 14 7 -0.01 0.00 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 0.03 -0.00 0.00 -0.01 0.00 -0.00 -0.00 16 6 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 17 6 0.01 0.00 0.01 0.01 -0.00 0.00 -0.01 -0.00 -0.00 18 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 19 6 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 6 0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 21 6 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 22 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 23 1 -0.01 -0.02 -0.01 -0.01 -0.01 -0.00 0.01 0.02 0.01 24 1 -0.02 0.02 -0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.01 25 1 -0.03 -0.01 -0.02 -0.01 -0.00 -0.01 0.03 0.01 0.02 26 1 -0.01 -0.03 -0.01 -0.00 -0.02 -0.00 0.01 0.02 0.01 27 1 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.01 28 7 -0.01 0.00 0.02 -0.03 0.01 0.05 0.01 -0.01 -0.04 29 6 0.02 0.00 0.01 0.00 0.01 0.02 -0.07 0.00 -0.02 30 6 0.00 0.01 -0.03 0.01 0.03 -0.13 0.01 -0.01 -0.03 31 6 -0.01 0.01 0.01 -0.05 0.05 0.05 -0.01 0.02 0.00 32 6 0.02 -0.02 -0.00 0.06 -0.08 0.01 0.01 -0.01 0.01 33 6 0.00 0.01 -0.03 0.02 0.02 -0.11 0.01 -0.00 -0.02 34 6 -0.02 0.02 0.01 -0.07 0.09 0.02 -0.02 0.02 -0.00 35 6 0.01 -0.02 0.01 0.04 -0.07 0.04 0.00 -0.01 0.01 36 1 -0.03 0.02 0.04 -0.10 0.06 0.17 0.01 0.00 0.02 37 1 0.03 -0.05 0.05 0.12 -0.23 0.21 0.04 -0.08 0.05 38 1 -0.02 -0.02 0.12 -0.06 -0.10 0.51 -0.00 -0.03 0.10 39 1 -0.05 0.04 0.06 -0.17 0.14 0.23 -0.01 0.00 0.03 40 1 0.01 -0.02 0.03 0.05 -0.11 0.15 0.03 -0.06 0.05 41 1 -0.07 0.06 -0.15 -0.05 0.10 -0.02 0.23 -0.16 0.57 42 1 -0.14 -0.13 -0.02 0.05 -0.30 -0.12 0.65 0.21 -0.05 43 6 0.02 0.01 -0.01 0.04 0.01 -0.02 -0.04 -0.01 0.01 44 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.01 45 6 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 -0.01 46 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 47 6 0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 48 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 -0.01 49 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.00 0.01 50 1 0.01 0.00 0.00 0.04 0.01 0.00 -0.03 0.00 0.00 51 1 0.01 0.01 -0.01 0.04 0.02 -0.03 -0.03 -0.02 0.02 52 1 -0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.02 53 1 0.01 0.00 -0.00 0.02 0.01 -0.00 -0.02 -0.01 0.00 54 1 0.01 0.01 -0.01 0.03 0.02 -0.03 -0.02 -0.01 0.02 55 8 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 0.01 0.01 56 1 0.03 0.03 -0.01 0.14 0.08 -0.01 -0.13 -0.07 0.00 57 8 0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 58 1 0.03 -0.01 0.07 -0.01 0.00 -0.02 0.00 0.00 0.01 127 128 129 A A A Frequencies -- 1498.2658 1513.0175 1527.8637 Red. masses -- 1.0530 1.0585 2.1956 Frc consts -- 1.3927 1.4276 3.0197 IR Inten -- 8.5334 25.7828 5.9979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.00 -0.04 0.01 -0.03 -0.00 0.00 0.00 2 6 -0.03 -0.00 -0.00 -0.02 -0.01 -0.02 0.00 -0.00 0.00 3 1 0.34 0.06 0.14 0.32 0.22 0.11 0.00 -0.00 0.00 4 1 0.18 -0.03 -0.23 0.07 -0.17 -0.15 0.00 0.00 -0.00 5 1 -0.12 0.12 0.16 -0.06 0.08 0.35 -0.00 0.00 -0.00 6 6 -0.01 -0.03 -0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 7 1 -0.13 0.08 -0.29 0.23 -0.26 -0.04 0.00 -0.00 0.00 8 1 0.08 0.45 0.05 -0.15 0.03 0.15 -0.00 -0.00 0.00 9 1 0.16 -0.02 0.31 0.32 0.15 0.00 0.00 0.00 -0.00 10 6 0.02 -0.01 0.01 -0.01 0.02 -0.02 0.00 0.00 0.00 11 1 0.15 0.09 -0.18 -0.09 -0.11 0.34 -0.01 -0.00 -0.00 12 1 -0.17 -0.03 0.21 0.13 0.16 -0.12 0.00 -0.00 -0.01 13 1 -0.27 0.24 -0.11 0.20 -0.34 0.06 0.01 -0.00 0.00 14 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 15 6 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 23 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 24 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 25 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 26 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 27 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 28 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.00 0.02 29 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 30 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 32 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 33 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 34 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 35 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 36 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 39 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 40 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 0.00 -0.00 0.01 0.00 0.00 0.00 -0.01 0.03 -0.01 42 1 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.06 -0.02 43 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.05 0.01 -0.03 44 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.13 -0.04 0.04 45 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.06 -0.10 46 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.14 -0.00 0.07 47 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.09 -0.03 0.02 48 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.07 0.07 -0.11 49 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.10 -0.02 0.07 50 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.46 -0.05 -0.06 51 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.34 -0.20 0.26 52 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.12 -0.03 0.02 53 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.48 -0.06 -0.09 54 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.33 -0.18 0.23 55 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 56 1 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.05 0.04 -0.01 57 8 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 58 1 0.01 -0.01 0.02 0.02 -0.00 0.03 0.01 -0.00 0.02 130 131 132 A A A Frequencies -- 1531.5383 1531.6608 1579.3467 Red. masses -- 2.1084 2.1160 1.9019 Frc consts -- 2.9137 2.9247 2.7950 IR Inten -- 4.1565 29.5695 613.6952 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 -0.03 0.01 0.05 2 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 3 1 0.01 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.05 0.01 4 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.05 -0.02 5 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.04 0.04 -0.03 6 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 7 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.02 8 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.03 -0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.00 -0.07 10 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 11 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.07 -0.02 -0.03 12 1 0.01 0.00 -0.01 0.00 0.00 -0.00 0.03 -0.05 -0.04 13 1 0.01 -0.00 0.00 0.01 -0.00 0.00 0.05 0.03 0.02 14 7 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 0.02 -0.17 15 6 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.05 -0.03 0.14 16 6 0.00 -0.02 0.00 0.01 -0.01 0.00 -0.00 0.01 -0.01 17 6 -0.02 0.09 -0.01 -0.01 0.08 -0.01 0.00 -0.00 0.00 18 6 0.07 -0.04 0.05 0.06 -0.03 0.04 -0.00 0.01 -0.00 19 6 -0.05 -0.09 -0.04 -0.05 -0.09 -0.03 0.00 -0.01 0.00 20 6 -0.00 0.07 -0.00 -0.00 0.07 -0.00 -0.00 0.00 -0.00 21 6 0.07 -0.06 0.05 0.06 -0.06 0.05 0.00 -0.01 0.00 22 6 -0.05 -0.06 -0.03 -0.04 -0.06 -0.03 -0.00 0.01 -0.00 23 1 0.05 0.33 0.03 0.05 0.30 0.03 -0.01 -0.01 -0.00 24 1 -0.16 0.28 -0.12 -0.15 0.26 -0.11 -0.01 0.01 -0.01 25 1 -0.03 0.08 -0.02 -0.03 0.08 -0.02 0.00 0.01 0.00 26 1 0.06 0.34 0.04 0.06 0.31 0.03 0.00 0.01 0.00 27 1 -0.15 0.29 -0.11 -0.14 0.27 -0.10 0.00 -0.00 -0.00 28 7 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 29 6 -0.00 0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.01 -0.00 30 6 0.06 -0.07 -0.00 -0.06 0.07 0.00 -0.00 0.00 -0.00 31 6 -0.02 0.04 -0.06 0.02 -0.05 0.07 0.00 -0.00 0.00 32 6 -0.06 0.05 0.08 0.06 -0.05 -0.08 0.00 0.00 -0.00 33 6 0.04 -0.05 -0.01 -0.05 0.06 0.00 -0.00 -0.00 0.01 34 6 -0.04 0.07 -0.06 0.04 -0.08 0.07 0.00 0.00 -0.00 35 6 -0.03 0.02 0.06 0.04 -0.03 -0.07 -0.00 0.00 0.00 36 1 0.18 -0.19 -0.12 -0.20 0.21 0.14 0.00 -0.00 -0.00 37 1 0.17 -0.25 0.11 -0.18 0.27 -0.11 0.00 0.00 -0.00 38 1 0.05 -0.07 -0.00 -0.06 0.07 0.01 0.00 0.00 -0.01 39 1 0.21 -0.21 -0.15 -0.23 0.23 0.17 -0.00 0.01 -0.00 40 1 0.17 -0.24 0.09 -0.18 0.26 -0.09 -0.00 0.01 -0.00 41 1 -0.04 0.04 -0.06 0.04 -0.03 0.06 0.01 0.01 0.04 42 1 -0.09 -0.02 0.00 0.09 -0.01 -0.01 0.02 0.05 0.01 43 6 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.03 0.06 0.07 44 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 45 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 46 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 47 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.02 48 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 49 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 50 1 -0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.02 0.00 0.00 51 1 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 0.00 52 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.03 53 1 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 54 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 55 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.04 -0.04 56 1 0.02 -0.01 0.00 -0.02 -0.03 0.00 -0.14 -0.02 -0.03 57 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 58 1 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.42 -0.10 0.82 133 134 135 A A A Frequencies -- 1609.7846 1619.5127 1621.2767 Red. masses -- 5.2631 5.2787 5.3596 Frc consts -- 8.0358 8.1574 8.3004 IR Inten -- 96.0517 7.8510 14.1174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 -0.00 0.00 0.00 0.01 -0.00 -0.01 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 1 0.02 -0.02 0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.00 4 1 0.02 0.02 -0.01 0.00 0.00 0.00 -0.01 -0.00 0.01 5 1 -0.02 0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 6 6 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 1 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 8 1 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 1 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.01 10 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 -0.03 -0.01 -0.01 -0.01 -0.00 -0.01 0.01 0.00 0.00 12 1 0.02 -0.02 -0.02 0.00 -0.01 -0.00 -0.01 0.00 0.01 13 1 0.03 0.01 0.01 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 14 7 -0.01 0.00 -0.07 -0.00 0.00 -0.01 0.00 -0.00 0.02 15 6 -0.03 0.00 0.07 0.00 -0.01 0.00 0.01 -0.00 -0.03 16 6 -0.01 -0.01 -0.01 0.03 -0.00 0.02 0.01 0.01 0.01 17 6 -0.01 0.00 -0.01 -0.22 -0.06 -0.15 -0.04 -0.02 -0.03 18 6 0.01 -0.01 0.01 0.16 -0.07 0.11 0.02 -0.00 0.02 19 6 -0.00 0.01 -0.00 -0.14 -0.08 -0.10 -0.03 -0.03 -0.02 20 6 0.01 -0.01 0.01 0.28 0.05 0.20 0.05 0.01 0.03 21 6 -0.01 0.01 -0.01 -0.19 0.05 -0.13 -0.03 -0.00 -0.02 22 6 0.00 -0.01 0.00 0.13 0.12 0.09 0.02 0.03 0.02 23 1 0.01 -0.01 0.00 0.02 -0.33 0.02 -0.00 -0.07 -0.00 24 1 0.01 -0.02 0.01 0.02 -0.28 0.02 -0.01 -0.04 -0.00 25 1 -0.01 -0.01 -0.01 -0.39 -0.12 -0.27 -0.07 -0.01 -0.05 26 1 -0.01 -0.01 -0.01 -0.09 0.18 -0.07 -0.01 0.05 -0.01 27 1 -0.01 0.01 -0.00 -0.09 0.29 -0.07 -0.01 0.05 -0.01 28 7 0.01 0.03 0.03 0.00 0.01 0.01 -0.01 -0.01 -0.00 29 6 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.03 30 6 -0.00 -0.01 0.02 -0.01 -0.01 0.03 0.04 0.05 -0.27 31 6 -0.00 0.01 -0.01 -0.00 0.01 -0.02 0.04 -0.10 0.16 32 6 -0.01 0.00 0.02 -0.01 0.00 0.02 0.06 -0.01 -0.18 33 6 0.00 0.01 -0.03 0.01 0.01 -0.04 -0.04 -0.06 0.32 34 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.02 0.09 -0.18 35 6 0.01 -0.00 -0.01 0.01 -0.01 -0.02 -0.08 0.04 0.18 36 1 -0.02 0.02 0.01 -0.03 0.03 0.01 0.19 -0.22 -0.06 37 1 -0.01 0.01 0.01 -0.02 0.02 0.01 0.15 -0.18 -0.05 38 1 -0.01 -0.01 0.04 -0.01 -0.01 0.06 0.06 0.08 -0.44 39 1 0.01 -0.02 0.00 0.02 -0.02 0.00 -0.13 0.18 -0.03 40 1 0.02 -0.02 0.00 0.02 -0.03 -0.00 -0.17 0.22 -0.01 41 1 -0.01 -0.01 -0.03 0.00 -0.01 -0.01 -0.04 0.08 0.03 42 1 -0.03 -0.05 -0.01 -0.02 0.01 0.00 0.13 -0.15 -0.07 43 6 -0.12 -0.19 -0.18 -0.02 -0.03 -0.03 0.05 0.06 0.07 44 6 -0.05 0.08 -0.17 0.02 -0.01 0.03 -0.03 0.02 -0.07 45 6 -0.03 -0.07 0.13 0.00 0.01 -0.02 -0.01 -0.02 0.05 46 6 -0.11 0.04 -0.13 0.02 -0.01 0.02 -0.03 0.02 -0.04 47 6 0.10 -0.11 0.26 -0.01 0.02 -0.04 0.03 -0.03 0.08 48 6 -0.03 0.07 -0.15 0.00 -0.01 0.02 0.00 0.03 -0.05 49 6 0.14 -0.02 0.10 -0.02 0.01 -0.02 0.03 -0.01 0.04 50 1 -0.28 -0.05 0.01 0.04 0.01 -0.00 -0.08 -0.02 0.01 51 1 -0.18 -0.03 -0.02 0.03 0.01 -0.00 -0.06 -0.02 0.01 52 1 -0.14 0.17 -0.39 0.02 -0.02 0.06 -0.04 0.05 -0.11 53 1 0.16 0.07 -0.08 -0.03 -0.01 0.01 0.05 0.02 -0.03 54 1 0.21 0.10 -0.09 -0.04 -0.01 0.01 0.07 0.02 -0.03 55 8 0.08 0.11 0.11 0.01 0.02 0.02 -0.03 -0.04 -0.04 56 1 0.04 0.09 -0.04 -0.03 0.10 -0.03 -0.01 -0.01 0.01 57 8 0.03 -0.01 -0.02 -0.00 0.00 -0.00 -0.01 0.00 0.01 58 1 0.18 -0.03 0.38 0.03 -0.01 0.08 -0.05 0.01 -0.11 136 137 138 A A A Frequencies -- 1624.9726 1636.0418 1638.0068 Red. masses -- 6.7785 5.3583 5.3550 Frc consts -- 10.5458 8.4501 8.4652 IR Inten -- 180.3519 5.9569 48.0210 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 1 -0.02 0.03 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.00 4 1 -0.02 -0.01 0.02 -0.00 -0.00 0.00 -0.00 0.00 0.01 5 1 0.02 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 1 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 8 1 0.01 0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 1 -0.01 -0.00 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 0.03 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 12 1 -0.02 0.01 0.03 -0.00 0.00 0.00 -0.01 0.00 0.01 13 1 -0.03 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 14 7 0.00 -0.00 0.06 0.00 -0.00 0.00 -0.00 0.00 0.00 15 6 0.07 -0.01 -0.09 -0.00 0.00 -0.00 0.02 -0.00 -0.03 16 6 0.02 0.03 0.02 -0.00 0.00 0.00 -0.01 0.01 0.00 17 6 -0.03 -0.04 -0.01 0.00 -0.01 0.00 0.01 -0.20 0.01 18 6 0.00 0.04 0.00 -0.00 0.01 -0.00 -0.10 0.26 -0.07 19 6 -0.02 -0.06 -0.01 -0.00 -0.01 -0.00 -0.02 -0.28 -0.01 20 6 0.03 0.03 0.02 0.00 0.01 -0.00 -0.01 0.13 -0.01 21 6 -0.00 -0.04 -0.00 0.00 -0.01 0.00 0.09 -0.24 0.07 22 6 0.02 0.07 0.01 0.00 0.01 0.00 0.03 0.29 0.01 23 1 -0.02 -0.10 -0.01 -0.01 -0.02 -0.00 -0.15 -0.37 -0.10 24 1 -0.04 0.01 -0.03 -0.01 0.01 -0.01 -0.21 0.18 -0.15 25 1 -0.05 0.02 -0.04 -0.00 0.01 -0.00 -0.02 0.15 -0.02 26 1 0.02 0.09 0.01 0.01 0.01 0.00 0.15 0.29 0.10 27 1 0.03 0.01 0.01 0.01 -0.01 0.01 0.27 -0.25 0.19 28 7 -0.01 -0.04 -0.06 -0.00 -0.00 0.00 0.00 0.01 0.01 29 6 0.01 -0.01 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 30 6 -0.02 -0.01 0.12 0.00 -0.00 -0.00 0.00 -0.00 -0.01 31 6 -0.01 0.04 -0.06 -0.00 0.00 0.00 -0.00 0.00 0.00 32 6 -0.03 0.01 0.07 0.00 -0.00 -0.00 0.00 -0.00 -0.00 33 6 0.02 0.02 -0.13 -0.00 0.00 0.00 -0.00 -0.00 0.00 34 6 0.01 -0.03 0.07 0.00 -0.00 -0.00 0.00 0.00 -0.00 35 6 0.04 -0.02 -0.08 -0.00 0.00 0.00 -0.00 0.00 0.00 36 1 -0.08 0.10 0.02 0.00 -0.00 -0.00 0.00 -0.01 -0.00 37 1 -0.06 0.07 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 38 1 -0.02 -0.03 0.17 -0.00 0.00 -0.00 0.00 0.00 -0.01 39 1 0.06 -0.07 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 40 1 0.07 -0.09 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 0.03 0.00 0.07 0.00 0.01 0.01 -0.00 -0.01 -0.02 42 1 -0.01 0.16 0.05 0.00 -0.01 -0.00 -0.01 -0.02 -0.00 43 6 0.18 0.25 0.30 0.03 0.01 -0.01 -0.04 -0.06 -0.07 44 6 -0.09 0.04 -0.17 -0.19 -0.07 0.05 0.02 0.00 0.02 45 6 -0.02 -0.06 0.11 0.24 0.12 -0.14 -0.01 0.00 -0.01 46 6 -0.07 0.04 -0.10 -0.27 -0.06 0.00 0.02 -0.00 0.01 47 6 0.06 -0.08 0.18 0.13 0.05 -0.04 -0.01 0.01 -0.02 48 6 0.01 0.06 -0.11 -0.23 -0.11 0.12 0.01 -0.00 0.01 49 6 0.08 -0.03 0.09 0.29 0.05 0.00 -0.02 0.00 -0.01 50 1 -0.18 -0.05 0.02 -0.37 0.02 -0.16 0.03 0.01 0.00 51 1 -0.14 -0.04 0.01 0.16 0.16 -0.26 0.01 -0.00 0.01 52 1 -0.09 0.10 -0.25 0.15 0.04 -0.02 0.00 -0.01 0.02 53 1 0.14 0.06 -0.05 0.30 -0.02 0.16 -0.03 -0.01 -0.00 54 1 0.17 0.05 -0.06 -0.21 -0.20 0.30 -0.01 0.01 -0.01 55 8 -0.10 -0.15 -0.17 0.00 0.00 0.00 0.02 0.03 0.04 56 1 -0.08 -0.11 0.04 0.00 0.00 0.00 0.06 0.07 -0.01 57 8 -0.05 0.01 0.04 -0.00 -0.00 0.00 -0.01 0.00 0.01 58 1 -0.15 0.02 -0.33 -0.01 0.00 -0.01 0.02 -0.01 0.07 139 140 141 A A A Frequencies -- 1639.4701 1677.2087 3025.5535 Red. masses -- 5.3452 6.1327 1.0354 Frc consts -- 8.4649 10.1642 5.5845 IR Inten -- 1.4613 704.1006 29.1354 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.03 -0.01 0.02 -0.00 -0.00 0.00 2 6 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 3 1 0.00 0.00 0.00 -0.07 0.04 -0.04 -0.02 -0.00 0.05 4 1 0.00 -0.00 -0.00 -0.05 0.06 0.08 -0.07 0.02 -0.06 5 1 -0.00 0.00 0.00 0.01 -0.02 0.00 0.07 0.06 -0.01 6 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.03 -0.00 -0.04 7 1 0.00 -0.00 -0.00 -0.02 0.01 0.01 -0.40 -0.40 0.04 8 1 -0.00 0.00 0.00 0.05 -0.01 -0.06 0.32 -0.09 0.28 9 1 0.00 0.00 -0.00 -0.03 -0.00 -0.00 -0.23 0.54 0.12 10 6 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 11 1 -0.00 -0.00 -0.00 0.02 0.01 0.01 0.08 -0.19 -0.05 12 1 0.00 0.00 -0.00 -0.07 -0.04 0.07 -0.15 0.04 -0.13 13 1 0.00 0.00 0.00 -0.06 -0.01 -0.04 -0.05 0.00 0.13 14 7 0.00 -0.00 -0.00 -0.07 0.02 0.04 0.00 -0.00 -0.00 15 6 -0.01 0.00 0.01 0.42 -0.09 -0.35 -0.00 0.00 0.00 16 6 0.00 -0.00 -0.00 -0.04 0.00 0.02 0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 0.03 0.00 -0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 0.01 -0.03 0.01 -0.00 -0.00 -0.00 19 6 -0.00 -0.00 -0.00 0.00 0.03 0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 -0.00 -0.00 0.02 -0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.01 -0.03 -0.00 0.00 -0.00 0.00 23 1 0.00 -0.00 0.00 0.03 0.06 -0.00 -0.00 0.00 -0.00 24 1 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.00 25 1 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 26 1 -0.00 0.00 -0.00 -0.01 -0.03 -0.01 0.00 -0.00 0.00 27 1 -0.00 0.01 -0.00 -0.03 0.03 -0.02 0.00 0.00 0.00 28 7 0.00 0.00 0.00 -0.01 0.01 0.02 -0.00 0.00 0.00 29 6 -0.02 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 30 6 0.14 -0.16 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.18 0.24 -0.06 -0.00 0.00 -0.00 -0.00 -0.00 0.00 32 6 0.18 -0.19 -0.08 0.00 -0.00 -0.00 -0.00 0.00 -0.00 33 6 -0.08 0.11 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 34 6 0.16 -0.21 0.05 0.00 -0.00 -0.00 -0.00 0.00 -0.00 35 6 -0.19 0.20 0.11 -0.00 0.00 0.00 0.00 -0.00 -0.00 36 1 0.23 -0.20 -0.28 0.01 -0.01 -0.01 0.00 0.00 -0.00 37 1 -0.12 0.22 -0.20 0.00 0.00 -0.00 -0.00 0.00 0.00 38 1 -0.10 0.11 0.03 -0.00 0.00 -0.00 -0.00 0.00 0.00 39 1 -0.18 0.14 0.25 -0.00 0.00 0.00 0.00 -0.00 0.00 40 1 0.18 -0.32 0.25 0.00 -0.01 0.01 0.00 -0.00 -0.00 41 1 -0.03 0.05 -0.02 -0.01 0.02 -0.01 0.00 0.00 -0.00 42 1 -0.04 -0.01 -0.01 -0.02 -0.02 -0.00 0.00 -0.00 0.00 43 6 0.00 0.01 0.01 -0.03 -0.05 -0.06 0.00 -0.00 -0.00 44 6 0.00 0.00 -0.00 0.01 0.00 0.01 0.00 0.00 0.00 45 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 46 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 47 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 48 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 49 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 50 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 51 1 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 52 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 53 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 54 1 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 55 8 -0.00 -0.00 -0.01 0.03 0.03 0.03 0.00 0.00 0.00 56 1 0.00 0.00 -0.00 0.35 -0.05 0.09 -0.00 0.00 0.00 57 8 0.00 -0.00 -0.00 -0.25 0.05 0.17 -0.00 -0.00 -0.00 58 1 -0.00 0.00 -0.01 0.19 -0.10 0.58 -0.00 0.00 -0.00 142 143 144 A A A Frequencies -- 3030.0385 3037.0778 3049.6689 Red. masses -- 1.0360 1.0371 1.0708 Frc consts -- 5.6040 5.6361 5.8675 IR Inten -- 49.3004 26.6096 40.1799 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 2 6 0.01 -0.03 0.00 -0.01 0.04 -0.01 -0.00 -0.00 -0.00 3 1 -0.08 0.00 0.21 0.13 -0.00 -0.32 -0.00 -0.00 0.00 4 1 -0.26 0.07 -0.24 0.40 -0.11 0.36 -0.00 0.00 -0.00 5 1 0.24 0.23 -0.03 -0.37 -0.36 0.04 0.00 0.00 -0.00 6 6 0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 7 1 -0.09 -0.09 0.01 -0.13 -0.12 0.01 0.00 0.00 -0.00 8 1 0.07 -0.02 0.06 0.09 -0.02 0.08 -0.00 0.00 -0.00 9 1 -0.05 0.11 0.03 -0.07 0.17 0.04 0.00 -0.00 -0.00 10 6 -0.02 -0.03 -0.01 -0.01 -0.02 -0.01 0.00 0.00 -0.00 11 1 -0.21 0.48 0.12 -0.12 0.28 0.07 0.00 -0.00 -0.00 12 1 0.38 -0.11 0.33 0.21 -0.06 0.18 -0.00 0.00 -0.00 13 1 0.13 0.00 -0.32 0.08 0.00 -0.19 -0.00 -0.00 0.00 14 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 16 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 19 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 22 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 24 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 26 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 27 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 28 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.02 -0.06 30 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 32 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 33 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 34 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 35 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 37 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 40 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 41 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.22 0.10 -0.10 42 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.14 -0.37 0.88 43 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 44 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 45 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 46 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 47 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 48 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 49 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 50 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 51 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 52 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 53 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 54 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 55 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 56 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.02 -0.05 57 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 58 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 145 146 147 A A A Frequencies -- 3085.9834 3086.5853 3089.8366 Red. masses -- 1.0835 1.1028 1.1021 Frc consts -- 6.0796 6.1901 6.1996 IR Inten -- 5.5120 13.4627 63.4907 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 0.01 0.01 0.01 -0.01 -0.00 -0.01 3 1 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.01 0.00 0.02 4 1 -0.00 0.00 -0.00 -0.10 0.03 -0.09 0.06 -0.02 0.06 5 1 0.00 0.00 0.00 -0.09 -0.09 0.01 0.06 0.06 -0.01 6 6 -0.00 -0.00 -0.00 -0.01 -0.08 -0.00 -0.02 -0.04 -0.01 7 1 0.02 0.01 -0.00 0.43 0.40 -0.05 0.28 0.27 -0.03 8 1 -0.00 -0.00 -0.00 -0.07 0.00 -0.06 0.04 -0.02 0.04 9 1 -0.01 0.02 0.00 -0.25 0.55 0.13 -0.13 0.29 0.07 10 6 -0.00 0.00 -0.00 -0.03 0.03 -0.01 0.06 -0.05 0.02 11 1 0.01 -0.02 -0.01 0.12 -0.29 -0.08 -0.22 0.53 0.14 12 1 0.02 -0.00 0.02 0.25 -0.07 0.22 -0.45 0.12 -0.40 13 1 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.01 -0.01 0.02 14 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 15 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 6 0.01 -0.03 -0.08 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 19 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 22 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 24 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 25 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 27 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 28 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 31 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 33 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 34 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 35 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 38 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 39 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 0.03 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 0.01 -0.02 0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 43 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 44 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 45 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 46 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 47 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 49 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 50 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 51 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 52 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 53 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 54 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 55 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 56 1 -0.17 0.32 0.92 0.01 -0.01 -0.04 -0.00 0.00 0.01 57 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 58 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 148 149 150 A A A Frequencies -- 3093.9696 3104.4557 3117.1692 Red. masses -- 1.1020 1.1011 1.1008 Frc consts -- 6.2155 6.2523 6.3021 IR Inten -- 36.7127 68.9692 11.9840 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 -0.08 -0.03 -0.03 -0.02 -0.01 -0.01 -0.01 -0.01 0.02 3 1 -0.03 -0.00 0.04 -0.00 -0.00 -0.00 0.08 -0.01 -0.21 4 1 0.47 -0.14 0.43 0.12 -0.04 0.11 -0.03 0.01 -0.02 5 1 0.48 0.47 -0.06 0.11 0.11 -0.01 0.07 0.07 -0.00 6 6 0.02 -0.01 0.01 -0.08 0.01 -0.04 -0.00 0.00 -0.00 7 1 -0.01 -0.02 0.00 0.24 0.25 -0.04 0.00 0.00 -0.00 8 1 -0.17 0.04 -0.15 0.61 -0.17 0.57 0.01 -0.00 0.01 9 1 -0.05 0.12 0.03 0.09 -0.23 -0.06 0.00 -0.00 -0.00 10 6 -0.01 0.01 -0.00 -0.01 0.01 -0.00 0.02 -0.01 -0.09 11 1 0.05 -0.11 -0.03 0.04 -0.10 -0.03 -0.11 0.25 0.05 12 1 0.08 -0.02 0.08 0.08 -0.02 0.07 0.22 -0.06 0.18 13 1 0.01 0.00 -0.03 0.01 0.00 -0.03 -0.33 -0.03 0.81 14 7 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 15 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 16 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 24 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 33 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 34 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 35 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 36 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 37 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 39 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 40 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 43 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 44 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 45 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 46 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 47 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 48 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 49 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 50 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 51 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 52 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 53 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 54 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 55 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 56 1 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 57 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 58 1 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 151 152 153 A A A Frequencies -- 3122.8226 3139.8852 3158.8310 Red. masses -- 1.1004 1.0927 1.0872 Frc consts -- 6.3229 6.3472 6.3915 IR Inten -- 27.6375 6.2258 8.5076 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 0.03 0.02 -0.08 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 1 -0.33 0.03 0.81 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 1 0.20 -0.05 0.16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 1 -0.22 -0.21 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 1 0.01 -0.00 0.01 -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 6 0.00 -0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 11 1 -0.02 0.05 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 1 0.07 -0.02 0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 -0.09 -0.01 0.21 0.00 0.00 -0.00 -0.00 0.00 0.00 14 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 15 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 19 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 21 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 23 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 24 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 25 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 28 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.07 -0.04 0.04 0.00 0.00 -0.00 30 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 32 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.02 33 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.00 34 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.01 0.03 35 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.04 -0.06 36 1 0.00 -0.00 0.00 0.01 -0.01 0.02 0.17 -0.43 0.64 37 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.19 -0.10 -0.41 38 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.17 0.21 0.02 39 1 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.05 -0.12 0.18 40 1 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.07 -0.04 -0.16 41 1 0.00 0.00 -0.00 0.84 0.34 -0.33 -0.01 -0.00 0.00 42 1 -0.00 0.00 -0.00 -0.04 0.09 -0.22 0.01 -0.01 0.02 43 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 44 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 45 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 46 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 47 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 48 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 49 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 50 1 -0.00 -0.00 0.00 0.01 0.01 -0.02 -0.00 -0.00 0.00 51 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 52 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 53 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 54 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 55 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 56 1 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.00 -0.00 -0.00 57 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 58 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 154 155 156 A A A Frequencies -- 3162.4831 3162.4871 3167.5627 Red. masses -- 1.0866 1.0863 1.0861 Frc consts -- 6.4026 6.4011 6.4205 IR Inten -- 3.8228 2.3142 0.8190 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 2 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 3 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 4 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 1 -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 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 1 -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 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 1 -0.00 0.00 -0.00 0.00 -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 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 17 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 6 -0.02 -0.02 -0.01 0.02 0.02 0.02 -0.00 -0.00 -0.00 19 6 0.03 -0.01 0.02 -0.03 0.01 -0.02 0.00 0.00 0.00 20 6 -0.00 0.02 -0.00 0.00 -0.03 0.00 0.00 -0.00 0.00 21 6 -0.01 -0.01 -0.01 0.01 0.02 0.01 0.00 0.00 0.00 22 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 1 -0.05 0.02 -0.03 0.06 -0.02 0.04 0.01 -0.00 0.01 24 1 0.14 0.15 0.10 -0.17 -0.18 -0.12 -0.03 -0.03 -0.02 25 1 0.05 -0.30 0.04 -0.05 0.35 -0.04 -0.01 0.04 -0.00 26 1 -0.30 0.12 -0.21 0.36 -0.15 0.26 -0.00 -0.00 -0.00 27 1 0.21 0.22 0.14 -0.25 -0.26 -0.17 0.02 0.02 0.02 28 7 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 31 6 0.02 -0.01 -0.04 0.02 -0.01 -0.04 -0.00 0.00 0.00 32 6 0.01 -0.02 0.03 0.01 -0.02 0.02 0.00 -0.00 0.00 33 6 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 34 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 35 6 -0.01 0.01 -0.02 -0.00 0.01 -0.02 -0.00 0.00 -0.00 36 1 0.06 -0.15 0.23 0.05 -0.13 0.19 0.00 -0.00 0.00 37 1 0.01 -0.01 -0.03 0.01 -0.00 -0.02 -0.00 0.00 0.00 38 1 0.12 -0.14 -0.01 0.10 -0.12 -0.01 0.00 -0.00 -0.00 39 1 -0.08 0.22 -0.33 -0.07 0.18 -0.27 -0.00 0.00 -0.00 40 1 -0.23 0.12 0.49 -0.19 0.10 0.41 0.00 -0.00 -0.00 41 1 -0.02 -0.01 0.01 -0.01 -0.00 0.00 0.01 0.01 -0.01 42 1 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 43 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 45 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 46 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.03 47 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.01 0.01 48 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 -0.01 0.03 49 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.03 50 1 -0.00 -0.01 0.01 0.00 0.01 -0.01 -0.07 -0.19 0.34 51 1 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.39 0.10 -0.34 52 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.52 0.17 -0.12 53 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.09 -0.22 0.39 54 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.15 0.03 -0.14 55 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 56 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 57 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 58 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 157 158 159 A A A Frequencies -- 3168.9713 3170.8721 3173.4548 Red. masses -- 1.0879 1.0900 1.0879 Frc consts -- 6.4369 6.4573 6.4551 IR Inten -- 2.7812 10.4691 0.6921 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 2 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 4 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 1 -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 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 1 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 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.00 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 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 16 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 18 6 0.03 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.02 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 6 -0.03 -0.04 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 6 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 23 1 -0.15 0.06 -0.11 -0.00 0.00 -0.00 -0.01 0.00 -0.01 24 1 0.41 0.43 0.28 0.00 0.00 0.00 0.02 0.02 0.01 25 1 0.06 -0.38 0.05 0.00 -0.00 0.00 -0.00 0.01 -0.00 26 1 0.19 -0.07 0.13 0.00 -0.00 0.00 0.03 -0.01 0.02 27 1 -0.35 -0.36 -0.24 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 28 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 29 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 31 6 -0.00 0.00 0.00 0.02 -0.01 -0.04 -0.00 0.00 0.00 32 6 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 33 6 -0.00 0.00 0.00 0.04 -0.04 -0.00 0.00 -0.00 0.00 34 6 0.00 -0.00 -0.00 -0.01 0.01 0.03 0.00 -0.00 -0.00 35 6 -0.00 0.00 -0.00 0.01 -0.02 0.03 -0.00 0.00 -0.00 36 1 0.00 -0.00 0.00 -0.08 0.20 -0.30 0.00 -0.00 0.00 37 1 -0.00 0.00 0.00 0.15 -0.08 -0.32 -0.00 0.00 0.00 38 1 0.00 -0.00 -0.00 -0.42 0.52 0.05 0.00 -0.00 -0.00 39 1 -0.00 0.00 -0.00 0.04 -0.09 0.13 0.00 -0.00 0.00 40 1 0.00 -0.00 -0.00 -0.21 0.11 0.45 0.00 -0.00 -0.00 41 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 -0.01 42 1 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 43 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 44 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 45 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.01 -0.02 46 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 0.04 47 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.01 48 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 0.02 49 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.02 -0.04 50 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.11 -0.28 0.52 51 1 -0.02 0.01 -0.02 -0.00 0.00 -0.00 -0.28 0.07 -0.25 52 1 0.05 0.01 -0.01 0.01 0.00 -0.00 -0.18 -0.06 0.04 53 1 -0.01 -0.02 0.04 -0.00 -0.00 0.00 0.10 0.26 -0.48 54 1 -0.02 0.00 -0.02 0.00 -0.00 0.00 0.27 -0.06 0.24 55 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 56 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 58 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 160 161 162 A A A Frequencies -- 3177.2465 3179.0802 3180.2958 Red. masses -- 1.0921 1.0937 1.0912 Frc consts -- 6.4957 6.5126 6.5028 IR Inten -- 36.2215 41.5600 16.1133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 1 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 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 1 -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 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 1 -0.00 0.00 -0.00 -0.00 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 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 -0.03 -0.03 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 6 -0.03 0.02 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 0.01 -0.04 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.03 -0.03 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 6 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 23 1 -0.16 0.06 -0.11 -0.00 0.00 -0.00 -0.01 0.00 -0.00 24 1 0.31 0.32 0.21 0.00 0.00 0.00 0.01 0.01 0.01 25 1 -0.07 0.41 -0.05 -0.00 0.00 -0.00 -0.00 0.02 -0.00 26 1 0.37 -0.15 0.26 0.00 -0.00 0.00 0.00 -0.00 0.00 27 1 0.35 0.36 0.24 0.00 0.00 0.00 0.02 0.02 0.01 28 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 30 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 0.01 -0.01 -0.03 -0.00 0.00 0.00 32 6 -0.00 0.00 -0.00 -0.01 0.03 -0.04 0.00 -0.00 0.00 33 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 34 6 0.00 -0.00 0.00 0.02 -0.01 -0.05 -0.00 0.00 0.00 35 6 -0.00 0.00 -0.00 -0.01 0.01 -0.02 0.00 -0.00 0.00 36 1 0.00 -0.00 0.00 0.06 -0.14 0.21 -0.00 0.00 -0.00 37 1 -0.00 0.00 -0.00 -0.27 0.14 0.56 0.00 -0.00 -0.01 38 1 0.00 -0.00 -0.00 -0.03 0.04 -0.00 0.00 -0.00 -0.00 39 1 0.00 -0.00 0.00 0.13 -0.34 0.50 -0.00 0.01 -0.01 40 1 0.00 -0.00 -0.00 -0.16 0.08 0.33 0.00 -0.00 -0.01 41 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 42 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 43 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 44 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 45 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.01 -0.03 46 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 47 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.05 -0.01 0.01 48 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 0.01 49 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.04 50 1 0.00 0.00 -0.00 0.00 0.00 -0.01 0.10 0.25 -0.45 51 1 0.02 -0.01 0.02 -0.00 0.00 -0.00 -0.17 0.04 -0.15 52 1 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.53 0.17 -0.12 53 1 -0.00 -0.01 0.02 0.00 0.00 -0.00 0.05 0.13 -0.24 54 1 -0.02 0.00 -0.02 0.01 -0.00 0.01 0.38 -0.08 0.34 55 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 57 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 58 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 163 164 165 A A A Frequencies -- 3186.8311 3187.2121 3188.9658 Red. masses -- 1.0952 1.0941 1.0975 Frc consts -- 6.5533 6.5485 6.5759 IR Inten -- 34.0756 26.4341 19.1488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 2 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 1 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 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 1 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 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 11 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 1 -0.00 0.00 -0.00 -0.00 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 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 0.02 0.02 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 0.04 -0.02 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.01 -0.06 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 6 0.03 -0.01 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 1 -0.30 0.12 -0.21 -0.02 0.01 -0.02 0.01 -0.00 0.00 24 1 0.13 0.13 0.09 0.01 0.01 0.01 -0.00 -0.00 -0.00 25 1 -0.09 0.61 -0.08 -0.01 0.04 -0.01 0.00 -0.00 0.00 26 1 -0.43 0.18 -0.31 -0.03 0.01 -0.02 0.00 -0.00 0.00 27 1 -0.19 -0.20 -0.13 -0.02 -0.02 -0.01 0.00 0.00 0.00 28 7 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.02 32 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.04 33 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.04 -0.00 34 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.04 35 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 36 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 -0.09 0.14 37 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.21 0.11 0.44 38 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.41 0.50 0.04 39 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.10 0.27 -0.41 40 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.09 -0.05 -0.18 41 1 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 42 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 43 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 44 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 45 6 0.00 -0.00 0.00 -0.04 0.01 -0.04 -0.00 0.00 -0.00 46 6 -0.00 -0.00 0.00 0.01 0.02 -0.03 0.00 0.00 -0.00 47 6 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 48 6 0.00 -0.00 0.00 -0.04 0.01 -0.03 0.00 -0.00 0.00 49 6 -0.00 -0.00 0.00 0.01 0.02 -0.03 -0.00 -0.00 0.00 50 1 0.00 0.01 -0.02 -0.07 -0.18 0.32 0.00 0.00 -0.00 51 1 -0.03 0.01 -0.03 0.40 -0.10 0.35 -0.00 0.00 -0.00 52 1 -0.01 -0.00 0.00 0.17 0.06 -0.04 -0.00 -0.00 0.00 53 1 0.01 0.01 -0.02 -0.07 -0.17 0.31 -0.00 -0.00 0.00 54 1 -0.04 0.01 -0.03 0.46 -0.10 0.41 0.00 -0.00 0.00 55 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 56 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 57 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 58 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 166 167 168 A A A Frequencies -- 3193.5948 3195.4534 3434.2511 Red. masses -- 1.0977 1.0938 1.0813 Frc consts -- 6.5959 6.5803 7.5136 IR Inten -- 14.6212 8.4001 510.9424 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 3 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 1 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 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 8 1 -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 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 1 -0.00 0.00 -0.00 0.00 -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 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.06 0.02 0.03 15 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 16 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.00 20 6 0.00 -0.00 0.00 0.00 -0.02 0.00 0.00 -0.00 0.00 21 6 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01 -0.00 -0.00 -0.00 22 6 -0.00 0.00 -0.00 -0.06 0.02 -0.04 0.00 -0.00 0.00 23 1 0.01 -0.01 0.01 0.67 -0.27 0.48 -0.00 -0.00 -0.00 24 1 0.00 0.00 0.00 0.24 0.25 0.16 0.00 0.00 0.00 25 1 -0.00 0.00 -0.00 -0.04 0.23 -0.03 -0.00 0.00 -0.00 26 1 -0.00 0.00 -0.00 -0.11 0.05 -0.08 -0.00 0.00 -0.00 27 1 -0.00 -0.00 -0.00 -0.04 -0.04 -0.03 -0.00 -0.00 -0.00 28 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 30 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 33 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 34 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 35 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 37 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 38 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 39 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 41 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 44 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 45 6 0.03 -0.01 0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 46 6 -0.01 -0.02 0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 47 6 -0.05 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 48 6 -0.03 0.01 -0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.00 49 6 0.01 0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 50 1 -0.05 -0.11 0.21 0.00 0.00 -0.00 -0.00 -0.00 0.00 51 1 0.34 -0.09 0.30 -0.01 0.00 -0.01 0.00 -0.00 0.00 52 1 0.49 0.16 -0.11 -0.01 -0.00 0.00 0.00 0.00 -0.00 53 1 0.10 0.24 -0.44 -0.00 -0.00 0.01 0.00 0.00 -0.00 54 1 -0.31 0.06 -0.27 0.01 -0.00 0.01 -0.00 -0.00 0.00 55 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 57 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 58 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.85 -0.27 -0.44 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 7 and mass 14.00307 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 7 and mass 14.00307 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 6 and mass 12.00000 Atom 33 has atomic number 6 and mass 12.00000 Atom 34 has atomic number 6 and mass 12.00000 Atom 35 has atomic number 6 and mass 12.00000 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 6 and mass 12.00000 Atom 44 has atomic number 6 and mass 12.00000 Atom 45 has atomic number 6 and mass 12.00000 Atom 46 has atomic number 6 and mass 12.00000 Atom 47 has atomic number 6 and mass 12.00000 Atom 48 has atomic number 6 and mass 12.00000 Atom 49 has atomic number 6 and mass 12.00000 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 1 and mass 1.00783 Atom 54 has atomic number 1 and mass 1.00783 Atom 55 has atomic number 8 and mass 15.99491 Atom 56 has atomic number 1 and mass 1.00783 Atom 57 has atomic number 8 and mass 15.99491 Atom 58 has atomic number 1 and mass 1.00783 Molecular mass: 400.21508 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 11580.942413 12439.730378 16417.116462 X 0.999342 -0.012321 0.034113 Y 0.012554 0.999899 -0.006622 Z -0.034028 0.007046 0.999396 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00748 0.00696 0.00528 Rotational constants (GHZ): 0.15584 0.14508 0.10993 Zero-point vibrational energy 1269508.4 (Joules/Mol) 303.41979 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.61 32.80 38.28 43.31 47.12 (Kelvin) 59.54 66.38 73.87 90.03 126.43 139.15 162.39 173.23 210.92 260.03 267.69 295.11 297.78 308.24 331.68 349.86 374.53 400.80 434.30 460.66 465.47 495.71 510.21 562.10 568.25 593.58 594.31 594.92 599.22 653.98 655.50 679.17 703.39 738.12 821.00 874.38 906.80 910.11 911.69 914.95 946.98 980.75 1008.57 1020.10 1024.09 1027.58 1047.08 1074.94 1087.99 1107.32 1123.70 1152.71 1163.02 1195.35 1227.46 1237.35 1238.95 1263.02 1307.06 1330.75 1336.97 1342.84 1344.33 1361.36 1385.87 1393.46 1421.24 1425.62 1428.94 1431.58 1441.81 1450.88 1454.89 1458.98 1465.96 1466.48 1468.99 1506.98 1508.13 1511.53 1514.81 1537.71 1584.50 1589.98 1593.91 1651.65 1691.67 1695.78 1697.06 1698.91 1723.10 1726.03 1729.75 1738.72 1756.08 1780.18 1791.07 1797.76 1824.40 1829.48 1892.05 1897.19 1911.65 1915.77 1944.60 1954.05 1966.24 1970.38 2003.13 2008.60 2010.31 2045.86 2102.93 2117.93 2126.22 2132.42 2135.49 2137.73 2141.98 2143.45 2144.95 2155.67 2176.89 2198.26 2203.54 2203.72 2272.33 2316.12 2330.12 2332.66 2337.97 2353.90 2356.73 2358.83 2413.13 4353.10 4359.55 4369.68 4387.79 4440.04 4440.91 4445.59 4451.53 4466.62 4484.91 4493.05 4517.59 4544.85 4550.11 4550.11 4557.42 4559.44 4562.18 4565.89 4571.35 4573.99 4575.74 4585.14 4585.69 4588.21 4594.87 4597.54 4941.12 Zero-point correction= 0.483530 (Hartree/Particle) Thermal correction to Energy= 0.511352 Thermal correction to Enthalpy= 0.512296 Thermal correction to Gibbs Free Energy= 0.422030 Sum of electronic and zero-point Energies= -1267.516227 Sum of electronic and thermal Energies= -1267.488406 Sum of electronic and thermal Enthalpies= -1267.487461 Sum of electronic and thermal Free Energies= -1267.577727 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 320.878 107.811 189.981 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.852 Rotational 0.889 2.981 36.112 Vibrational 319.101 101.849 110.016 Vibration 1 0.593 1.986 6.866 Vibration 2 0.593 1.985 6.374 Vibration 3 0.593 1.984 6.068 Vibration 4 0.594 1.984 5.823 Vibration 5 0.594 1.983 5.656 Vibration 6 0.594 1.981 5.192 Vibration 7 0.595 1.979 4.976 Vibration 8 0.596 1.977 4.765 Vibration 9 0.597 1.972 4.374 Vibration 10 0.601 1.958 3.707 Vibration 11 0.603 1.952 3.519 Vibration 12 0.607 1.939 3.219 Vibration 13 0.609 1.932 3.094 Vibration 14 0.617 1.906 2.716 Vibration 15 0.630 1.866 2.321 Vibration 16 0.632 1.859 2.267 Vibration 17 0.640 1.833 2.087 Vibration 18 0.641 1.830 2.070 Vibration 19 0.644 1.819 2.007 Vibration 20 0.652 1.794 1.875 Vibration 21 0.659 1.774 1.780 Vibration 22 0.668 1.745 1.660 Vibration 23 0.679 1.713 1.542 Vibration 24 0.694 1.670 1.407 Vibration 25 0.706 1.635 1.309 Vibration 26 0.708 1.628 1.292 Vibration 27 0.723 1.586 1.191 Vibration 28 0.730 1.566 1.146 Vibration 29 0.758 1.490 0.998 Vibration 30 0.762 1.481 0.981 Vibration 31 0.776 1.443 0.918 Vibration 32 0.777 1.442 0.916 Vibration 33 0.777 1.441 0.914 Vibration 34 0.780 1.434 0.904 Vibration 35 0.813 1.351 0.782 Vibration 36 0.814 1.349 0.779 Vibration 37 0.829 1.312 0.732 Vibration 38 0.845 1.275 0.687 Vibration 39 0.868 1.221 0.626 Vibration 40 0.927 1.095 0.503 Vibration 41 0.967 1.015 0.437 Q Log10(Q) Ln(Q) Total Bot 0.758300-194 -194.120159 -446.978184 Total V=0 0.194135D+29 28.288103 65.135765 Vib (Bot) 0.138413-209 -209.858824 -483.217800 Vib (Bot) 1 0.116399D+02 1.065951 2.454442 Vib (Bot) 2 0.908446D+01 0.958299 2.206565 Vib (Bot) 3 0.778277D+01 0.891134 2.051912 Vib (Bot) 4 0.687762D+01 0.837438 1.928273 Vib (Bot) 5 0.632102D+01 0.800787 1.843880 Vib (Bot) 6 0.499899D+01 0.698882 1.609236 Vib (Bot) 7 0.448218D+01 0.651490 1.500110 Vib (Bot) 8 0.402587D+01 0.604859 1.392740 Vib (Bot) 9 0.329900D+01 0.518383 1.193620 Vib (Bot) 10 0.234069D+01 0.369344 0.850446 Vib (Bot) 11 0.212335D+01 0.327021 0.752993 Vib (Bot) 12 0.181347D+01 0.258509 0.595240 Vib (Bot) 13 0.169720D+01 0.229733 0.528979 Vib (Bot) 14 0.138450D+01 0.141292 0.325336 Vib (Bot) 15 0.111103D+01 0.045725 0.105285 Vib (Bot) 16 0.107722D+01 0.032304 0.074384 Vib (Bot) 17 0.970213D+00 -0.013133 -0.030239 Vib (Bot) 18 0.960791D+00 -0.017371 -0.039998 Vib (Bot) 19 0.925505D+00 -0.033621 -0.077416 Vib (Bot) 20 0.854188D+00 -0.068447 -0.157604 Vib (Bot) 21 0.805189D+00 -0.094102 -0.216678 Vib (Bot) 22 0.746045D+00 -0.127235 -0.292969 Vib (Bot) 23 0.690700D+00 -0.160710 -0.370049 Vib (Bot) 24 0.629363D+00 -0.201099 -0.463047 Vib (Bot) 25 0.587058D+00 -0.231319 -0.532632 Vib (Bot) 26 0.579833D+00 -0.236697 -0.545014 Vib (Bot) 27 0.537395D+00 -0.269707 -0.621023 Vib (Bot) 28 0.518718D+00 -0.285068 -0.656394 Vib (Bot) 29 0.459311D+00 -0.337894 -0.778029 Vib (Bot) 30 0.452941D+00 -0.343958 -0.791994 Vib (Bot) 31 0.428018D+00 -0.368538 -0.848591 Vib (Bot) 32 0.427334D+00 -0.369233 -0.850190 Vib (Bot) 33 0.426751D+00 -0.369826 -0.851555 Vib (Bot) 34 0.422734D+00 -0.373932 -0.861011 Vib (Bot) 35 0.375887D+00 -0.424943 -0.978467 Vib (Bot) 36 0.374686D+00 -0.426333 -0.981668 Vib (Bot) 37 0.356707D+00 -0.447688 -1.030839 Vib (Bot) 38 0.339482D+00 -0.469183 -1.080334 Vib (Bot) 39 0.316647D+00 -0.499425 -1.149969 Vib (Bot) 40 0.269550D+00 -0.569361 -1.311001 Vib (Bot) 41 0.243750D+00 -0.613055 -1.411612 Vib (V=0) 0.354354D+13 12.549438 28.896148 Vib (V=0) 1 0.121507D+02 1.084600 2.497385 Vib (V=0) 2 0.959821D+01 0.982190 2.261577 Vib (V=0) 3 0.829881D+01 0.919016 2.116112 Vib (V=0) 4 0.739577D+01 0.868983 2.000908 Vib (V=0) 5 0.684076D+01 0.835105 1.922899 Vib (V=0) 6 0.552393D+01 0.742248 1.709090 Vib (V=0) 7 0.500999D+01 0.699837 1.611433 Vib (V=0) 8 0.455680D+01 0.658660 1.516620 Vib (V=0) 9 0.383668D+01 0.583955 1.344607 Vib (V=0) 10 0.289350D+01 0.461423 1.062466 Vib (V=0) 11 0.268142D+01 0.428365 0.986347 Vib (V=0) 12 0.238113D+01 0.376784 0.867576 Vib (V=0) 13 0.226932D+01 0.355895 0.819479 Vib (V=0) 14 0.197202D+01 0.294910 0.679056 Vib (V=0) 15 0.171835D+01 0.235112 0.541365 Vib (V=0) 16 0.168760D+01 0.227271 0.523310 Vib (V=0) 17 0.159147D+01 0.201799 0.464660 Vib (V=0) 18 0.158311D+01 0.199510 0.459389 Vib (V=0) 19 0.155193D+01 0.190873 0.439500 Vib (V=0) 20 0.148977D+01 0.173118 0.398619 Vib (V=0) 21 0.144780D+01 0.160709 0.370047 Vib (V=0) 22 0.139810D+01 0.145538 0.335114 Vib (V=0) 23 0.135268D+01 0.131196 0.302090 Vib (V=0) 24 0.130380D+01 0.115212 0.265285 Vib (V=0) 25 0.127113D+01 0.104189 0.239904 Vib (V=0) 26 0.126564D+01 0.102311 0.235579 Vib (V=0) 27 0.123403D+01 0.091324 0.210281 Vib (V=0) 28 0.122046D+01 0.086525 0.199231 Vib (V=0) 29 0.117894D+01 0.071494 0.164620 Vib (V=0) 30 0.117465D+01 0.069909 0.160972 Vib (V=0) 31 0.115818D+01 0.063776 0.146849 Vib (V=0) 32 0.115773D+01 0.063609 0.146465 Vib (V=0) 33 0.115736D+01 0.063467 0.146138 Vib (V=0) 34 0.115476D+01 0.062490 0.143888 Vib (V=0) 35 0.112553D+01 0.051358 0.118256 Vib (V=0) 36 0.112481D+01 0.051080 0.117615 Vib (V=0) 37 0.111420D+01 0.046963 0.108136 Vib (V=0) 38 0.110436D+01 0.043110 0.099264 Vib (V=0) 39 0.109183D+01 0.038156 0.087857 Vib (V=0) 40 0.106803D+01 0.028583 0.065815 Vib (V=0) 41 0.105625D+01 0.023767 0.054725 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.314698D+09 8.497894 19.567124 Rotational 0.174089D+08 7.240771 16.672492 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002417 -0.000001493 0.000002714 2 6 -0.000000329 -0.000001360 0.000001216 3 1 0.000000928 -0.000001102 0.000001447 4 1 0.000000013 -0.000000603 0.000001661 5 1 -0.000000359 -0.000001408 0.000001159 6 6 -0.000001303 0.000000014 -0.000000513 7 1 -0.000001163 -0.000000905 0.000001280 8 1 -0.000001136 -0.000000669 0.000002279 9 1 -0.000000799 0.000000427 0.000000834 10 6 0.000000680 -0.000000916 0.000002896 11 1 -0.000000109 0.000000062 0.000001095 12 1 -0.000000864 -0.000000569 0.000002141 13 1 -0.000000466 0.000001486 -0.000000398 14 7 0.000001439 0.000002653 -0.000004517 15 6 -0.000000530 -0.000002716 0.000000162 16 6 0.000005306 0.000003287 -0.000000187 17 6 -0.000003814 0.000002781 0.000001001 18 6 0.000001135 -0.000000345 0.000000197 19 6 0.000001254 0.000000235 -0.000000072 20 6 -0.000001040 0.000002994 -0.000000829 21 6 0.000000418 0.000001871 -0.000000625 22 6 -0.000000640 0.000001197 -0.000000817 23 1 -0.000000419 0.000001912 0.000001042 24 1 -0.000000725 0.000002112 0.000000587 25 1 -0.000000060 0.000002243 -0.000000534 26 1 0.000000230 0.000001651 -0.000001128 27 1 -0.000000485 0.000002460 -0.000002438 28 7 -0.000003196 0.000003570 0.000001571 29 6 0.000001801 -0.000003701 -0.000003528 30 6 0.000001221 -0.000001487 -0.000000722 31 6 -0.000001262 -0.000000619 0.000000643 32 6 -0.000000293 -0.000001325 0.000000627 33 6 0.000000443 -0.000001502 0.000000872 34 6 0.000001127 -0.000001227 0.000000724 35 6 -0.000000257 -0.000000107 -0.000002048 36 1 0.000000762 -0.000000944 -0.000000547 37 1 0.000000673 -0.000001094 0.000000015 38 1 0.000000388 -0.000001570 0.000000520 39 1 -0.000000175 -0.000001656 0.000000228 40 1 -0.000000267 -0.000001842 -0.000000474 41 1 -0.000001251 0.000000179 -0.000000930 42 1 -0.000000055 -0.000001291 0.000000259 43 6 0.000001790 0.000001246 -0.000001827 44 6 0.000000242 -0.000002432 0.000000172 45 6 -0.000001885 0.000001056 0.000001057 46 6 0.000000111 -0.000000641 -0.000000796 47 6 0.000000186 -0.000001476 -0.000002650 48 6 0.000000369 -0.000000651 -0.000001774 49 6 0.000001127 0.000002925 -0.000002214 50 1 0.000001608 -0.000000321 -0.000000281 51 1 0.000000970 0.000000112 -0.000002455 52 1 0.000000543 -0.000000556 -0.000001716 53 1 0.000000053 -0.000000725 -0.000001135 54 1 -0.000000025 -0.000000566 0.000000141 55 8 0.000002662 0.000000039 -0.000000254 56 1 -0.000000932 -0.000000030 0.000000156 57 8 0.000000203 0.000001669 0.000002761 58 1 -0.000001425 -0.000000329 0.000003951 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005306 RMS 0.000001528 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008516 RMS 0.000001171 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 --- 0.00095 0.00170 0.00209 0.00277 0.00320 Eigenvalues --- 0.00336 0.00352 0.00546 0.00682 0.00892 Eigenvalues --- 0.01123 0.01276 0.01581 0.01604 0.01645 Eigenvalues --- 0.01697 0.01699 0.01719 0.01747 0.01766 Eigenvalues --- 0.01777 0.02051 0.02100 0.02188 0.02297 Eigenvalues --- 0.02351 0.02359 0.02437 0.02480 0.02521 Eigenvalues --- 0.02605 0.02640 0.02689 0.02741 0.02853 Eigenvalues --- 0.02865 0.02866 0.02887 0.02911 0.02918 Eigenvalues --- 0.03405 0.04381 0.04438 0.04488 0.04495 Eigenvalues --- 0.04564 0.04582 0.04610 0.04724 0.05160 Eigenvalues --- 0.05277 0.05466 0.05714 0.05849 0.05899 Eigenvalues --- 0.06696 0.06957 0.08937 0.10816 0.10819 Eigenvalues --- 0.10835 0.11373 0.11445 0.11553 0.11841 Eigenvalues --- 0.11848 0.11961 0.11967 0.12017 0.12043 Eigenvalues --- 0.12350 0.12357 0.12376 0.12459 0.12613 Eigenvalues --- 0.12737 0.12810 0.12896 0.13426 0.13483 Eigenvalues --- 0.13993 0.14574 0.14812 0.14973 0.16074 Eigenvalues --- 0.17417 0.17990 0.18112 0.18239 0.18520 Eigenvalues --- 0.18605 0.19160 0.19230 0.19276 0.19408 Eigenvalues --- 0.19543 0.19549 0.19555 0.19906 0.20050 Eigenvalues --- 0.21348 0.21613 0.22402 0.23302 0.23836 Eigenvalues --- 0.24505 0.25971 0.26403 0.26589 0.27110 Eigenvalues --- 0.27521 0.27754 0.27826 0.28765 0.29367 Eigenvalues --- 0.30420 0.32166 0.33000 0.33087 0.33165 Eigenvalues --- 0.33240 0.33384 0.33468 0.33548 0.33602 Eigenvalues --- 0.33875 0.34215 0.34329 0.34468 0.34628 Eigenvalues --- 0.35178 0.35298 0.35365 0.35390 0.35515 Eigenvalues --- 0.35528 0.35542 0.35611 0.35676 0.35698 Eigenvalues --- 0.35764 0.35789 0.35813 0.35847 0.35942 Eigenvalues --- 0.36538 0.36740 0.40513 0.40540 0.40581 Eigenvalues --- 0.40814 0.40933 0.41415 0.41627 0.45571 Eigenvalues --- 0.45694 0.45778 0.45786 0.45830 0.45844 Eigenvalues --- 0.47468 0.49758 0.50107 0.50132 0.50303 Eigenvalues --- 0.62696 0.72816 0.74469 Angle between quadratic step and forces= 74.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030060 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90178 0.00000 0.00000 0.00000 0.00000 2.90178 R2 2.89892 0.00000 0.00000 0.00001 0.00001 2.89893 R3 2.90484 0.00000 0.00000 0.00000 0.00000 2.90484 R4 2.80587 -0.00000 0.00000 -0.00001 -0.00001 2.80586 R5 2.05776 0.00000 0.00000 0.00000 0.00000 2.05777 R6 2.06401 0.00000 0.00000 0.00000 0.00000 2.06401 R7 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 R8 2.06461 0.00000 0.00000 0.00000 0.00000 2.06461 R9 2.06142 0.00000 0.00000 0.00000 0.00000 2.06143 R10 2.06529 0.00000 0.00000 -0.00000 -0.00000 2.06529 R11 2.06433 0.00000 0.00000 0.00000 0.00000 2.06434 R12 2.06417 -0.00000 0.00000 -0.00000 -0.00000 2.06417 R13 2.05868 0.00000 0.00000 -0.00000 -0.00000 2.05868 R14 2.53385 0.00000 0.00000 0.00000 0.00000 2.53385 R15 1.92369 -0.00000 0.00000 -0.00001 -0.00001 1.92369 R16 2.93563 -0.00000 0.00000 -0.00001 -0.00001 2.93562 R17 2.32858 0.00000 0.00000 0.00000 0.00000 2.32859 R18 2.89294 0.00000 0.00000 0.00000 0.00000 2.89294 R19 2.80750 0.00000 0.00000 0.00002 0.00002 2.80752 R20 2.05897 -0.00000 0.00000 -0.00000 -0.00000 2.05897 R21 2.64192 0.00000 0.00000 0.00001 0.00001 2.64193 R22 2.63354 0.00000 0.00000 0.00000 0.00000 2.63354 R23 2.62623 0.00000 0.00000 0.00000 0.00000 2.62623 R24 2.04774 -0.00000 0.00000 -0.00001 -0.00001 2.04774 R25 2.63204 0.00000 0.00000 0.00000 0.00000 2.63204 R26 2.04766 0.00000 0.00000 0.00000 0.00000 2.04766 R27 2.62668 0.00000 0.00000 -0.00000 -0.00000 2.62668 R28 2.04728 0.00000 0.00000 0.00000 0.00000 2.04728 R29 2.63298 0.00000 0.00000 0.00000 0.00000 2.63299 R30 2.04762 0.00000 0.00000 0.00000 0.00000 2.04762 R31 2.04469 0.00000 0.00000 0.00000 0.00000 2.04470 R32 2.79131 0.00000 0.00000 0.00001 0.00001 2.79132 R33 2.56970 -0.00000 0.00000 -0.00001 -0.00001 2.56969 R34 2.86520 0.00000 0.00000 0.00000 0.00000 2.86520 R35 2.05202 0.00000 0.00000 -0.00000 -0.00000 2.05202 R36 2.06394 -0.00000 0.00000 0.00000 0.00000 2.06394 R37 2.64061 0.00000 0.00000 0.00001 0.00001 2.64062 R38 2.63526 0.00000 0.00000 -0.00000 -0.00000 2.63526 R39 2.62615 0.00000 0.00000 0.00000 0.00000 2.62615 R40 2.04874 0.00000 0.00000 0.00000 0.00000 2.04874 R41 2.63385 0.00000 0.00000 0.00000 0.00000 2.63385 R42 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 R43 2.62757 0.00000 0.00000 0.00000 0.00000 2.62757 R44 2.04742 0.00000 0.00000 0.00000 0.00000 2.04742 R45 2.63272 0.00000 0.00000 0.00000 0.00000 2.63272 R46 2.04751 0.00000 0.00000 0.00000 0.00000 2.04751 R47 2.04951 0.00000 0.00000 0.00000 0.00000 2.04951 R48 2.83965 0.00000 0.00000 0.00002 0.00002 2.83967 R49 2.33941 -0.00000 0.00000 -0.00000 -0.00000 2.33941 R50 2.63907 0.00000 0.00000 0.00001 0.00001 2.63908 R51 2.63904 -0.00000 0.00000 -0.00000 -0.00000 2.63904 R52 2.62658 0.00000 0.00000 0.00000 0.00000 2.62659 R53 2.04659 0.00000 0.00000 0.00000 0.00000 2.04659 R54 2.63184 0.00000 0.00000 0.00000 0.00000 2.63184 R55 2.04702 0.00000 0.00000 0.00000 0.00000 2.04702 R56 2.63022 0.00000 0.00000 0.00000 0.00000 2.63022 R57 2.04714 0.00000 0.00000 0.00000 0.00000 2.04714 R58 2.62879 0.00000 0.00000 0.00001 0.00001 2.62880 R59 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R60 2.04696 0.00000 0.00000 0.00000 0.00000 2.04696 A1 1.91334 0.00000 0.00000 0.00001 0.00001 1.91335 A2 1.93147 0.00000 0.00000 0.00001 0.00001 1.93148 A3 1.92567 -0.00000 0.00000 -0.00001 -0.00001 1.92565 A4 1.91422 -0.00000 0.00000 -0.00001 -0.00001 1.91421 A5 1.85132 0.00000 0.00000 0.00001 0.00001 1.85133 A6 1.92618 -0.00000 0.00000 -0.00001 -0.00001 1.92617 A7 1.93905 -0.00000 0.00000 -0.00001 -0.00001 1.93904 A8 1.91312 0.00000 0.00000 0.00001 0.00001 1.91313 A9 1.93007 -0.00000 0.00000 -0.00000 -0.00000 1.93007 A10 1.89546 0.00000 0.00000 -0.00000 -0.00000 1.89545 A11 1.89526 0.00000 0.00000 -0.00000 -0.00000 1.89526 A12 1.88984 0.00000 0.00000 0.00000 0.00000 1.88984 A13 1.93793 0.00000 0.00000 0.00001 0.00001 1.93793 A14 1.91796 0.00000 0.00000 -0.00000 -0.00000 1.91795 A15 1.93924 0.00000 0.00000 0.00000 0.00000 1.93925 A16 1.88791 -0.00000 0.00000 -0.00001 -0.00001 1.88790 A17 1.89370 -0.00000 0.00000 0.00000 0.00000 1.89370 A18 1.88554 -0.00000 0.00000 0.00000 0.00000 1.88554 A19 1.93115 -0.00000 0.00000 -0.00001 -0.00001 1.93114 A20 1.91680 -0.00000 0.00000 -0.00001 -0.00001 1.91679 A21 1.93765 0.00000 0.00000 0.00003 0.00003 1.93768 A22 1.88622 0.00000 0.00000 0.00000 0.00000 1.88623 A23 1.89776 -0.00000 0.00000 -0.00002 -0.00002 1.89774 A24 1.89307 -0.00000 0.00000 0.00000 0.00000 1.89307 A25 2.21141 -0.00000 0.00000 0.00001 0.00001 2.21142 A26 2.05675 -0.00000 0.00000 0.00000 0.00000 2.05675 A27 2.00795 0.00000 0.00000 0.00002 0.00002 2.00797 A28 2.04045 -0.00000 0.00000 -0.00000 -0.00000 2.04045 A29 2.18367 0.00000 0.00000 -0.00001 -0.00001 2.18366 A30 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A31 1.98013 -0.00000 0.00000 0.00001 0.00001 1.98013 A32 2.03525 -0.00000 0.00000 -0.00005 -0.00005 2.03520 A33 1.77943 0.00000 0.00000 0.00001 0.00001 1.77944 A34 1.96846 0.00000 0.00000 0.00002 0.00002 1.96848 A35 1.85312 -0.00000 0.00000 0.00001 0.00001 1.85313 A36 1.81791 0.00000 0.00000 -0.00000 -0.00000 1.81791 A37 2.07122 -0.00000 0.00000 -0.00000 -0.00000 2.07122 A38 2.14173 0.00000 0.00000 0.00001 0.00001 2.14174 A39 2.06846 -0.00000 0.00000 -0.00001 -0.00001 2.06845 A40 2.11013 0.00000 0.00000 0.00001 0.00001 2.11013 A41 2.09275 -0.00000 0.00000 0.00000 0.00000 2.09275 A42 2.08030 -0.00000 0.00000 -0.00001 -0.00001 2.08030 A43 2.09695 -0.00000 0.00000 -0.00000 -0.00000 2.09695 A44 2.08879 0.00000 0.00000 0.00000 0.00000 2.08879 A45 2.09742 0.00000 0.00000 0.00000 0.00000 2.09742 A46 2.08352 -0.00000 0.00000 -0.00000 -0.00000 2.08352 A47 2.09934 -0.00000 0.00000 -0.00000 -0.00000 2.09934 A48 2.10031 0.00000 0.00000 0.00000 0.00000 2.10032 A49 2.10051 0.00000 0.00000 0.00000 0.00000 2.10051 A50 2.09698 -0.00000 0.00000 0.00000 0.00000 2.09698 A51 2.08569 -0.00000 0.00000 -0.00000 -0.00000 2.08569 A52 2.10669 0.00000 0.00000 0.00000 0.00000 2.10669 A53 2.10018 -0.00000 0.00000 -0.00000 -0.00000 2.10018 A54 2.07630 -0.00000 0.00000 -0.00000 -0.00000 2.07630 A55 2.01596 0.00001 0.00000 0.00003 0.00003 2.01599 A56 2.11137 -0.00000 0.00000 0.00000 0.00000 2.11137 A57 2.15585 -0.00001 0.00000 -0.00003 -0.00003 2.15582 A58 1.99287 0.00000 0.00000 0.00000 0.00000 1.99287 A59 1.88088 -0.00000 0.00000 -0.00002 -0.00002 1.88085 A60 1.89785 0.00000 0.00000 0.00002 0.00002 1.89788 A61 1.90542 -0.00000 0.00000 -0.00001 -0.00001 1.90541 A62 1.91017 -0.00000 0.00000 0.00000 0.00000 1.91018 A63 1.87285 0.00000 0.00000 0.00001 0.00001 1.87286 A64 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10833 A65 2.09968 -0.00000 0.00000 0.00001 0.00001 2.09969 A66 2.07430 -0.00000 0.00000 -0.00000 -0.00000 2.07430 A67 2.10450 -0.00000 0.00000 -0.00000 -0.00000 2.10450 A68 2.09195 -0.00000 0.00000 -0.00000 -0.00000 2.09195 A69 2.08674 0.00000 0.00000 0.00001 0.00001 2.08674 A70 2.09728 0.00000 0.00000 -0.00000 -0.00000 2.09728 A71 2.09105 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A72 2.09485 0.00000 0.00000 0.00000 0.00000 2.09485 A73 2.08881 0.00000 0.00000 0.00000 0.00000 2.08881 A74 2.09654 0.00000 0.00000 0.00000 0.00000 2.09654 A75 2.09783 -0.00000 0.00000 -0.00000 -0.00000 2.09783 A76 2.09449 -0.00000 0.00000 -0.00000 -0.00000 2.09449 A77 2.09760 0.00000 0.00000 0.00000 0.00000 2.09760 A78 2.09110 0.00000 0.00000 0.00000 0.00000 2.09110 A79 2.10699 0.00000 0.00000 0.00000 0.00000 2.10699 A80 2.08777 -0.00000 0.00000 0.00000 0.00000 2.08777 A81 2.08841 -0.00000 0.00000 -0.00000 -0.00000 2.08841 A82 2.09368 -0.00000 0.00000 0.00001 0.00001 2.09369 A83 2.12179 -0.00000 0.00000 -0.00000 -0.00000 2.12179 A84 2.06756 0.00000 0.00000 -0.00001 -0.00001 2.06755 A85 2.06853 0.00000 0.00000 0.00001 0.00001 2.06854 A86 2.12473 -0.00000 0.00000 -0.00001 -0.00001 2.12472 A87 2.08541 0.00000 0.00000 0.00000 0.00000 2.08541 A88 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-3.13560 -0.00000 0.00000 -0.00001 -0.00001 -3.13561 D78 3.13687 0.00000 0.00000 -0.00000 -0.00000 3.13687 D79 0.00167 -0.00000 0.00000 -0.00001 -0.00001 0.00166 D80 1.11144 0.00000 0.00000 -0.00010 -0.00010 1.11135 D81 -3.05185 -0.00000 0.00000 -0.00012 -0.00012 -3.05197 D82 -1.02705 -0.00000 0.00000 -0.00012 -0.00012 -1.02717 D83 -2.03230 0.00000 0.00000 -0.00023 -0.00023 -2.03253 D84 0.08759 -0.00000 0.00000 -0.00026 -0.00026 0.08734 D85 2.11239 -0.00000 0.00000 -0.00025 -0.00025 2.11214 D86 2.90097 0.00000 0.00000 0.00013 0.00013 2.90110 D87 -0.22112 0.00000 0.00000 0.00009 0.00009 -0.22104 D88 -0.23836 0.00000 0.00000 0.00027 0.00027 -0.23809 D89 2.92273 0.00000 0.00000 0.00022 0.00022 2.92296 D90 1.10954 -0.00000 0.00000 0.00015 0.00015 1.10969 D91 -2.07744 -0.00000 0.00000 0.00015 0.00015 -2.07728 D92 -0.99675 0.00000 0.00000 0.00019 0.00019 -0.99657 D93 2.09946 0.00000 0.00000 0.00019 0.00019 2.09964 D94 -3.04189 0.00000 0.00000 0.00018 0.00018 -3.04171 D95 0.05432 0.00000 0.00000 0.00018 0.00018 0.05450 D96 3.09984 -0.00000 0.00000 0.00001 0.00001 3.09985 D97 -0.04040 0.00000 0.00000 0.00002 0.00002 -0.04038 D98 0.00298 0.00000 0.00000 0.00000 0.00000 0.00299 D99 -3.13726 0.00000 0.00000 0.00002 0.00002 -3.13724 D100 -3.09847 0.00000 0.00000 -0.00000 -0.00000 -3.09847 D101 0.03882 0.00000 0.00000 -0.00002 -0.00002 0.03879 D102 -0.00138 0.00000 0.00000 -0.00000 -0.00000 -0.00138 D103 3.13590 -0.00000 0.00000 -0.00002 -0.00002 3.13588 D104 -0.00237 -0.00000 0.00000 -0.00000 -0.00000 -0.00237 D105 -3.14017 0.00000 0.00000 -0.00000 -0.00000 -3.14017 D106 3.13787 -0.00000 0.00000 -0.00002 -0.00002 3.13786 D107 0.00008 -0.00000 0.00000 -0.00001 -0.00001 0.00006 D108 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D109 -3.14115 -0.00000 0.00000 0.00000 0.00000 -3.14115 D110 3.13790 -0.00000 0.00000 -0.00000 -0.00000 3.13790 D111 -0.00336 -0.00000 0.00000 -0.00000 -0.00000 -0.00337 D112 0.00148 0.00000 0.00000 0.00000 0.00000 0.00149 D113 3.14093 0.00000 0.00000 0.00001 0.00001 3.14094 D114 -3.14044 0.00000 0.00000 0.00000 0.00000 -3.14044 D115 -0.00099 0.00000 0.00000 0.00001 0.00001 -0.00099 D116 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 -3.13812 0.00000 0.00000 0.00002 0.00002 -3.13811 D118 -3.14029 -0.00000 0.00000 -0.00001 -0.00001 -3.14030 D119 0.00561 0.00000 0.00000 0.00001 0.00001 0.00562 D120 2.22200 -0.00000 0.00000 -0.00024 -0.00024 2.22176 D121 -1.02215 -0.00000 0.00000 -0.00025 -0.00025 -1.02240 D122 -0.93849 -0.00000 0.00000 -0.00020 -0.00020 -0.93869 D123 2.10054 0.00000 0.00000 -0.00021 -0.00021 2.10033 D124 3.06559 -0.00000 0.00000 -0.00004 -0.00004 3.06555 D125 -0.07869 -0.00000 0.00000 -0.00004 -0.00004 -0.07873 D126 0.02419 -0.00000 0.00000 -0.00002 -0.00002 0.02416 D127 -3.12009 -0.00000 0.00000 -0.00002 -0.00002 -3.12011 D128 -3.04162 0.00000 0.00000 0.00004 0.00004 -3.04158 D129 0.08555 0.00000 0.00000 0.00007 0.00007 0.08562 D130 -0.00355 0.00000 0.00000 0.00003 0.00003 -0.00353 D131 3.12362 0.00000 0.00000 0.00006 0.00006 3.12367 D132 -0.02549 0.00000 0.00000 0.00000 0.00000 -0.02548 D133 3.12394 0.00000 0.00000 0.00001 0.00001 3.12395 D134 3.11881 -0.00000 0.00000 0.00000 0.00000 3.11881 D135 -0.01495 0.00000 0.00000 0.00000 0.00000 -0.01495 D136 0.00602 0.00000 0.00000 0.00002 0.00002 0.00604 D137 -3.13130 -0.00000 0.00000 0.00000 0.00000 -3.13130 D138 3.13975 0.00000 0.00000 0.00001 0.00001 3.13976 D139 0.00243 -0.00000 0.00000 -0.00000 -0.00000 0.00243 D140 0.01461 -0.00000 0.00000 -0.00002 -0.00002 0.01459 D141 -3.12809 -0.00000 0.00000 -0.00002 -0.00002 -3.12811 D142 -3.13126 0.00000 0.00000 0.00000 0.00000 -3.13126 D143 0.00923 0.00000 0.00000 -0.00000 -0.00000 0.00923 D144 -0.01581 -0.00000 0.00000 -0.00001 -0.00001 -0.01582 D145 3.14014 -0.00000 0.00000 -0.00004 -0.00004 3.14010 D146 3.12689 -0.00000 0.00000 -0.00000 -0.00000 3.12688 D147 -0.00035 -0.00000 0.00000 -0.00003 -0.00003 -0.00039 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001198 0.001800 YES RMS Displacement 0.000301 0.001200 YES Predicted change in Energy=-3.245505D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5356 -DE/DX = 0.0 ! ! R2 R(1,6) 1.534 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5372 -DE/DX = 0.0 ! ! R4 R(1,14) 1.4848 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0889 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0922 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0918 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0925 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0909 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0929 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0924 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0923 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0894 -DE/DX = 0.0 ! ! R14 R(14,15) 1.3409 -DE/DX = 0.0 ! ! R15 R(14,58) 1.018 -DE/DX = 0.0 ! ! R16 R(15,16) 1.5535 -DE/DX = 0.0 ! ! R17 R(15,57) 1.2322 -DE/DX = 0.0 ! ! R18 R(16,17) 1.5309 -DE/DX = 0.0 ! ! R19 R(16,28) 1.4857 -DE/DX = 0.0 ! ! R20 R(16,56) 1.0896 -DE/DX = 0.0 ! ! R21 R(17,18) 1.398 -DE/DX = 0.0 ! ! R22 R(17,22) 1.3936 -DE/DX = 0.0 ! ! R23 R(18,19) 1.3897 -DE/DX = 0.0 ! ! R24 R(18,27) 1.0836 -DE/DX = 0.0 ! ! R25 R(19,20) 1.3928 -DE/DX = 0.0 ! ! R26 R(19,26) 1.0836 -DE/DX = 0.0 ! ! R27 R(20,21) 1.39 -DE/DX = 0.0 ! ! R28 R(20,25) 1.0834 -DE/DX = 0.0 ! ! R29 R(21,22) 1.3933 -DE/DX = 0.0 ! ! R30 R(21,24) 1.0836 -DE/DX = 0.0 ! ! R31 R(22,23) 1.082 -DE/DX = 0.0 ! ! R32 R(28,29) 1.4771 -DE/DX = 0.0 ! ! R33 R(28,43) 1.3598 -DE/DX = 0.0 ! ! R34 R(29,30) 1.5162 -DE/DX = 0.0 ! ! R35 R(29,41) 1.0859 -DE/DX = 0.0 ! ! R36 R(29,42) 1.0922 -DE/DX = 0.0 ! ! R37 R(30,31) 1.3974 -DE/DX = 0.0 ! ! R38 R(30,35) 1.3945 -DE/DX = 0.0 ! ! R39 R(31,32) 1.3897 -DE/DX = 0.0 ! ! R40 R(31,40) 1.0841 -DE/DX = 0.0 ! ! R41 R(32,33) 1.3938 -DE/DX = 0.0 ! ! R42 R(32,39) 1.0835 -DE/DX = 0.0 ! ! R43 R(33,34) 1.3904 -DE/DX = 0.0 ! ! R44 R(33,38) 1.0834 -DE/DX = 0.0 ! ! R45 R(34,35) 1.3932 -DE/DX = 0.0 ! ! R46 R(34,37) 1.0835 -DE/DX = 0.0 ! ! R47 R(35,36) 1.0846 -DE/DX = 0.0 ! ! R48 R(43,44) 1.5027 -DE/DX = 0.0 ! ! R49 R(43,55) 1.238 -DE/DX = 0.0 ! ! R50 R(44,45) 1.3965 -DE/DX = 0.0 ! ! R51 R(44,49) 1.3965 -DE/DX = 0.0 ! ! R52 R(45,46) 1.3899 -DE/DX = 0.0 ! ! R53 R(45,54) 1.083 -DE/DX = 0.0 ! ! R54 R(46,47) 1.3927 -DE/DX = 0.0 ! ! R55 R(46,53) 1.0832 -DE/DX = 0.0 ! ! R56 R(47,48) 1.3919 -DE/DX = 0.0 ! ! R57 R(47,52) 1.0833 -DE/DX = 0.0 ! ! R58 R(48,49) 1.3911 -DE/DX = 0.0 ! ! R59 R(48,51) 1.0832 -DE/DX = 0.0 ! ! R60 R(49,50) 1.0832 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.6265 -DE/DX = 0.0 ! ! A2 A(2,1,10) 110.665 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.3327 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.6766 -DE/DX = 0.0 ! ! A5 A(6,1,14) 106.0727 -DE/DX = 0.0 ! ! A6 A(10,1,14) 110.362 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.0992 -DE/DX = 0.0 ! ! A8 A(1,2,4) 109.6137 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.5851 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.6016 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.5906 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.2798 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.0352 -DE/DX = 0.0 ! ! A14 A(1,6,8) 109.8908 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.1105 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.1695 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.5008 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.0332 -DE/DX = 0.0 ! ! A19 A(1,10,11) 110.6469 -DE/DX = 0.0 ! ! A20 A(1,10,12) 109.8245 -DE/DX = 0.0 ! ! A21 A(1,10,13) 111.019 -DE/DX = 0.0 ! ! A22 A(11,10,12) 108.0727 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.7335 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.4648 -DE/DX = 0.0 ! ! A25 A(1,14,15) 126.7046 -DE/DX = 0.0 ! ! A26 A(1,14,58) 117.8429 -DE/DX = 0.0 ! ! A27 A(15,14,58) 115.0471 -DE/DX = 0.0 ! ! A28 A(14,15,16) 116.9091 -DE/DX = 0.0 ! ! A29 A(14,15,57) 125.1148 -DE/DX = 0.0 ! ! A30 A(16,15,57) 117.9636 -DE/DX = 0.0 ! ! A31 A(15,16,17) 113.4528 -DE/DX = 0.0 ! ! A32 A(15,16,28) 116.6114 -DE/DX = 0.0 ! ! A33 A(15,16,56) 101.9539 -DE/DX = 0.0 ! ! A34 A(17,16,28) 112.7845 -DE/DX = 0.0 ! ! A35 A(17,16,56) 106.176 -DE/DX = 0.0 ! ! A36 A(28,16,56) 104.1587 -DE/DX = 0.0 ! ! A37 A(16,17,18) 118.6723 -DE/DX = 0.0 ! ! A38 A(16,17,22) 122.7123 -DE/DX = 0.0 ! ! A39 A(18,17,22) 118.5139 -DE/DX = 0.0 ! ! A40 A(17,18,19) 120.9014 -DE/DX = 0.0 ! ! A41 A(17,18,27) 119.9059 -DE/DX = 0.0 ! ! A42 A(19,18,27) 119.1927 -DE/DX = 0.0 ! ! A43 A(18,19,20) 120.1465 -DE/DX = 0.0 ! ! A44 A(18,19,26) 119.679 -DE/DX = 0.0 ! ! A45 A(20,19,26) 120.1734 -DE/DX = 0.0 ! ! A46 A(19,20,21) 119.3771 -DE/DX = 0.0 ! ! A47 A(19,20,25) 120.2834 -DE/DX = 0.0 ! ! A48 A(21,20,25) 120.3391 -DE/DX = 0.0 ! ! A49 A(20,21,22) 120.3502 -DE/DX = 0.0 ! ! A50 A(20,21,24) 120.1482 -DE/DX = 0.0 ! ! A51 A(22,21,24) 119.5011 -DE/DX = 0.0 ! ! A52 A(17,22,21) 120.7044 -DE/DX = 0.0 ! ! A53 A(17,22,23) 120.3313 -DE/DX = 0.0 ! ! A54 A(21,22,23) 118.9633 -DE/DX = 0.0 ! ! A55 A(16,28,29) 115.5062 -DE/DX = 0.0 ! ! A56 A(16,28,43) 120.9725 -DE/DX = 0.0 ! ! A57 A(29,28,43) 123.5212 -DE/DX = 0.0 ! ! A58 A(28,29,30) 114.1831 -DE/DX = 0.0 ! ! A59 A(28,29,41) 107.7663 -DE/DX = 0.0 ! ! A60 A(28,29,42) 108.739 -DE/DX = 0.0 ! ! A61 A(30,29,41) 109.1723 -DE/DX = 0.0 ! ! A62 A(30,29,42) 109.4449 -DE/DX = 0.0 ! ! A63 A(41,29,42) 107.3065 -DE/DX = 0.0 ! ! A64 A(29,30,31) 120.7988 -DE/DX = 0.0 ! ! A65 A(29,30,35) 120.3029 -DE/DX = 0.0 ! ! A66 A(31,30,35) 118.8484 -DE/DX = 0.0 ! ! A67 A(30,31,32) 120.5788 -DE/DX = 0.0 ! ! A68 A(30,31,40) 119.8601 -DE/DX = 0.0 ! ! A69 A(32,31,40) 119.5611 -DE/DX = 0.0 ! ! A70 A(31,32,33) 120.1656 -DE/DX = 0.0 ! ! A71 A(31,32,39) 119.8081 -DE/DX = 0.0 ! ! A72 A(33,32,39) 120.026 -DE/DX = 0.0 ! ! A73 A(32,33,34) 119.6798 -DE/DX = 0.0 ! ! A74 A(32,33,38) 120.1231 -DE/DX = 0.0 ! ! A75 A(34,33,38) 120.1971 -DE/DX = 0.0 ! ! A76 A(33,34,35) 120.0054 -DE/DX = 0.0 ! ! A77 A(33,34,37) 120.1835 -DE/DX = 0.0 ! ! A78 A(35,34,37) 119.811 -DE/DX = 0.0 ! ! A79 A(30,35,34) 120.7218 -DE/DX = 0.0 ! ! A80 A(30,35,36) 119.6206 -DE/DX = 0.0 ! ! A81 A(34,35,36) 119.6571 -DE/DX = 0.0 ! ! A82 A(28,43,44) 119.9589 -DE/DX = 0.0 ! ! A83 A(28,43,55) 121.5696 -DE/DX = 0.0 ! ! A84 A(44,43,55) 118.4623 -DE/DX = 0.0 ! ! A85 A(43,44,45) 118.5179 -DE/DX = 0.0 ! ! A86 A(43,44,49) 121.7383 -DE/DX = 0.0 ! ! A87 A(45,44,49) 119.4849 -DE/DX = 0.0 ! ! A88 A(44,45,46) 120.2339 -DE/DX = 0.0 ! ! A89 A(44,45,54) 119.5604 -DE/DX = 0.0 ! ! A90 A(46,45,54) 120.2055 -DE/DX = 0.0 ! ! A91 A(45,46,47) 120.0904 -DE/DX = 0.0 ! ! A92 A(45,46,53) 119.7808 -DE/DX = 0.0 ! ! A93 A(47,46,53) 120.1273 -DE/DX = 0.0 ! ! A94 A(46,47,48) 119.8752 -DE/DX = 0.0 ! ! A95 A(46,47,52) 120.0752 -DE/DX = 0.0 ! ! A96 A(48,47,52) 120.0491 -DE/DX = 0.0 ! ! A97 A(47,48,49) 120.132 -DE/DX = 0.0 ! ! A98 A(47,48,51) 120.1649 -DE/DX = 0.0 ! ! A99 A(49,48,51) 119.7031 -DE/DX = 0.0 ! ! A100 A(44,49,48) 120.1625 -DE/DX = 0.0 ! ! A101 A(44,49,50) 120.1516 -DE/DX = 0.0 ! ! A102 A(48,49,50) 119.6808 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 179.0407 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -60.9284 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 58.3811 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -59.8574 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 60.1736 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) 179.483 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 62.5783 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) -177.3907 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -58.0812 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) -58.5913 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) 61.0409 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) -179.4488 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) 179.7118 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) -60.6559 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) 58.8543 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 60.5296 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -179.8382 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -60.3279 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -178.3988 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -59.1736 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 60.7733 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) -57.3265 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 61.8987 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -178.1544 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) 59.1827 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 178.4079 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -61.6453 -DE/DX = 0.0 ! ! D28 D(2,1,14,15) -59.9348 -DE/DX = 0.0 ! ! D29 D(2,1,14,58) 127.7702 -DE/DX = 0.0 ! ! D30 D(6,1,14,15) -178.5904 -DE/DX = 0.0 ! ! D31 D(6,1,14,58) 9.1146 -DE/DX = 0.0 ! ! D32 D(10,1,14,15) 62.6787 -DE/DX = 0.0 ! ! D33 D(10,1,14,58) -109.6163 -DE/DX = 0.0 ! ! D34 D(1,14,15,16) -178.1698 -DE/DX = 0.0 ! ! D35 D(1,14,15,57) 0.5148 -DE/DX = 0.0 ! ! D36 D(58,14,15,16) -5.6889 -DE/DX = 0.0 ! ! D37 D(58,14,15,57) 172.9957 -DE/DX = 0.0 ! ! D38 D(14,15,16,17) 85.4387 -DE/DX = 0.0 ! ! D39 D(14,15,16,28) -48.1529 -DE/DX = 0.0 ! ! D40 D(14,15,16,56) -160.842 -DE/DX = 0.0 ! ! D41 D(57,15,16,17) -93.3431 -DE/DX = 0.0 ! ! D42 D(57,15,16,28) 133.0653 -DE/DX = 0.0 ! ! D43 D(57,15,16,56) 20.3762 -DE/DX = 0.0 ! ! D44 D(15,16,17,18) 172.997 -DE/DX = 0.0 ! ! D45 D(15,16,17,22) -3.2836 -DE/DX = 0.0 ! ! D46 D(28,16,17,18) -51.6191 -DE/DX = 0.0 ! ! D47 D(28,16,17,22) 132.1003 -DE/DX = 0.0 ! ! D48 D(56,16,17,18) 61.8399 -DE/DX = 0.0 ! ! D49 D(56,16,17,22) -114.4408 -DE/DX = 0.0 ! ! D50 D(15,16,28,29) -100.5879 -DE/DX = 0.0 ! ! D51 D(15,16,28,43) 79.5319 -DE/DX = 0.0 ! ! D52 D(17,16,28,29) 125.5223 -DE/DX = 0.0 ! ! D53 D(17,16,28,43) -54.3579 -DE/DX = 0.0 ! ! D54 D(56,16,28,29) 10.8391 -DE/DX = 0.0 ! ! D55 D(56,16,28,43) -169.0411 -DE/DX = 0.0 ! ! D56 D(16,17,18,19) -177.4034 -DE/DX = 0.0 ! ! D57 D(16,17,18,27) 2.4992 -DE/DX = 0.0 ! ! D58 D(22,17,18,19) -0.9646 -DE/DX = 0.0 ! ! D59 D(22,17,18,27) 178.938 -DE/DX = 0.0 ! ! D60 D(16,17,22,21) 176.9775 -DE/DX = 0.0 ! ! D61 D(16,17,22,23) -3.3937 -DE/DX = 0.0 ! ! D62 D(18,17,22,21) 0.6913 -DE/DX = 0.0 ! ! D63 D(18,17,22,23) -179.68 -DE/DX = 0.0 ! ! D64 D(17,18,19,20) 0.5683 -DE/DX = 0.0 ! ! D65 D(17,18,19,26) -179.8343 -DE/DX = 0.0 ! ! D66 D(27,18,19,20) -179.3349 -DE/DX = 0.0 ! ! D67 D(27,18,19,26) 0.2625 -DE/DX = 0.0 ! ! D68 D(18,19,20,21) 0.1175 -DE/DX = 0.0 ! ! D69 D(18,19,20,25) 179.914 -DE/DX = 0.0 ! ! D70 D(26,19,20,21) -179.4779 -DE/DX = 0.0 ! ! D71 D(26,19,20,25) 0.3186 -DE/DX = 0.0 ! ! D72 D(19,20,21,22) -0.3878 -DE/DX = 0.0 ! ! D73 D(19,20,21,24) 179.8612 -DE/DX = 0.0 ! ! D74 D(25,20,21,22) 179.8159 -DE/DX = 0.0 ! ! D75 D(25,20,21,24) 0.0648 -DE/DX = 0.0 ! ! D76 D(20,21,22,17) -0.023 -DE/DX = 0.0 ! ! D77 D(20,21,22,23) -179.6568 -DE/DX = 0.0 ! ! D78 D(24,21,22,17) 179.7296 -DE/DX = 0.0 ! ! D79 D(24,21,22,23) 0.0958 -DE/DX = 0.0 ! ! D80 D(16,28,29,30) 63.681 -DE/DX = 0.0 ! ! D81 D(16,28,29,41) -174.858 -DE/DX = 0.0 ! ! D82 D(16,28,29,42) -58.8458 -DE/DX = 0.0 ! ! D83 D(43,28,29,30) -116.4422 -DE/DX = 0.0 ! ! D84 D(43,28,29,41) 5.0188 -DE/DX = 0.0 ! ! D85 D(43,28,29,42) 121.031 -DE/DX = 0.0 ! ! D86 D(16,28,43,44) 166.2132 -DE/DX = 0.0 ! ! D87 D(16,28,43,55) -12.6693 -DE/DX = 0.0 ! ! D88 D(29,28,43,44) -13.6571 -DE/DX = 0.0 ! ! D89 D(29,28,43,55) 167.4604 -DE/DX = 0.0 ! ! D90 D(28,29,30,31) 63.5719 -DE/DX = 0.0 ! ! D91 D(28,29,30,35) -119.0284 -DE/DX = 0.0 ! ! D92 D(41,29,30,31) -57.1097 -DE/DX = 0.0 ! ! D93 D(41,29,30,35) 120.29 -DE/DX = 0.0 ! ! D94 D(42,29,30,31) -174.2874 -DE/DX = 0.0 ! ! D95 D(42,29,30,35) 3.1123 -DE/DX = 0.0 ! ! D96 D(29,30,31,32) 177.6078 -DE/DX = 0.0 ! ! D97 D(29,30,31,40) -2.3147 -DE/DX = 0.0 ! ! D98 D(35,30,31,32) 0.1709 -DE/DX = 0.0 ! ! D99 D(35,30,31,40) -179.7515 -DE/DX = 0.0 ! ! D100 D(29,30,35,34) -177.5291 -DE/DX = 0.0 ! ! D101 D(29,30,35,36) 2.2241 -DE/DX = 0.0 ! ! D102 D(31,30,35,34) -0.0792 -DE/DX = 0.0 ! ! D103 D(31,30,35,36) 179.674 -DE/DX = 0.0 ! ! D104 D(30,31,32,33) -0.1358 -DE/DX = 0.0 ! ! D105 D(30,31,32,39) -179.9183 -DE/DX = 0.0 ! ! D106 D(40,31,32,33) 179.7869 -DE/DX = 0.0 ! ! D107 D(40,31,32,39) 0.0044 -DE/DX = 0.0 ! ! D108 D(31,32,33,34) 0.0062 -DE/DX = 0.0 ! ! D109 D(31,32,33,38) -179.9748 -DE/DX = 0.0 ! ! D110 D(39,32,33,34) 179.7883 -DE/DX = 0.0 ! ! D111 D(39,32,33,38) -0.1927 -DE/DX = 0.0 ! ! D112 D(32,33,34,35) 0.085 -DE/DX = 0.0 ! ! D113 D(32,33,34,37) 179.9621 -DE/DX = 0.0 ! ! D114 D(38,33,34,35) -179.934 -DE/DX = 0.0 ! ! D115 D(38,33,34,37) -0.0569 -DE/DX = 0.0 ! ! D116 D(33,34,35,30) -0.0481 -DE/DX = 0.0 ! ! D117 D(33,34,35,36) -179.8012 -DE/DX = 0.0 ! ! D118 D(37,34,35,30) -179.9256 -DE/DX = 0.0 ! ! D119 D(37,34,35,36) 0.3212 -DE/DX = 0.0 ! ! D120 D(28,43,44,45) 127.3114 -DE/DX = 0.0 ! ! D121 D(28,43,44,49) -58.5649 -DE/DX = 0.0 ! ! D122 D(55,43,44,45) -53.7716 -DE/DX = 0.0 ! ! D123 D(55,43,44,49) 120.3521 -DE/DX = 0.0 ! ! D124 D(43,44,45,46) 175.6451 -DE/DX = 0.0 ! ! D125 D(43,44,45,54) -4.5086 -DE/DX = 0.0 ! ! D126 D(49,44,45,46) 1.3858 -DE/DX = 0.0 ! ! D127 D(49,44,45,54) -178.768 -DE/DX = 0.0 ! ! D128 D(43,44,49,48) -174.2719 -DE/DX = 0.0 ! ! D129 D(43,44,49,50) 4.9017 -DE/DX = 0.0 ! ! D130 D(45,44,49,48) -0.2036 -DE/DX = 0.0 ! ! D131 D(45,44,49,50) 178.97 -DE/DX = 0.0 ! ! D132 D(44,45,46,47) -1.4603 -DE/DX = 0.0 ! ! D133 D(44,45,46,53) 178.9887 -DE/DX = 0.0 ! ! D134 D(54,45,46,47) 178.6945 -DE/DX = 0.0 ! ! D135 D(54,45,46,53) -0.8566 -DE/DX = 0.0 ! ! D136 D(45,46,47,48) 0.3447 -DE/DX = 0.0 ! ! D137 D(45,46,47,52) -179.4103 -DE/DX = 0.0 ! ! D138 D(53,46,47,48) 179.8942 -DE/DX = 0.0 ! ! D139 D(53,46,47,52) 0.1393 -DE/DX = 0.0 ! ! D140 D(46,47,48,49) 0.8371 -DE/DX = 0.0 ! ! D141 D(46,47,48,51) -179.2263 -DE/DX = 0.0 ! ! D142 D(52,47,48,49) -179.4078 -DE/DX = 0.0 ! ! D143 D(52,47,48,51) 0.5288 -DE/DX = 0.0 ! ! D144 D(47,48,49,44) -0.9058 -DE/DX = 0.0 ! ! D145 D(47,48,49,50) 179.9167 -DE/DX = 0.0 ! ! D146 D(51,48,49,44) 179.1573 -DE/DX = 0.0 ! ! D147 D(51,48,49,50) -0.0202 -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 0.215922D+01 0.548820D+01 0.183067D+02 x -0.656502D+00 -0.166866D+01 -0.556606D+01 y -0.193484D+01 -0.491788D+01 -0.164043D+02 z 0.698314D+00 0.177494D+01 0.592055D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.439027D+03 0.650571D+02 0.723858D+02 aniso 0.516290D+02 0.765062D+01 0.851246D+01 xx 0.435113D+03 0.644770D+02 0.717404D+02 yx 0.813878D+00 0.120604D+00 0.134190D+00 yy 0.447089D+03 0.662517D+02 0.737150D+02 zx -0.150009D+02 -0.222290D+01 -0.247331D+01 zy 0.247804D+02 0.367208D+01 0.408574D+01 zz 0.434879D+03 0.644425D+02 0.717019D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.57769861 0.22381158 -0.25921121 6 0.55638154 2.87530651 0.06291502 1 2.48292586 2.94936307 -0.65634513 1 -0.58600388 4.24789686 -0.97202776 1 0.57593533 3.41907200 2.05314480 6 -3.27039574 0.17954554 0.81371083 1 -3.28123029 0.70437362 2.81046942 1 -4.45533148 1.52037600 -0.20979787 1 -4.11588079 -1.69520067 0.62426047 6 -0.62924300 -0.53545849 -3.06258788 1 -1.48500472 -2.39947404 -3.29624411 1 -1.75255026 0.82390942 -4.13548873 1 1.27187495 -0.57714276 -3.85138068 7 0.88398261 -1.64963518 1.23295712 6 3.34364209 -2.20214782 0.97763110 6 4.42086291 -4.30483827 2.72009891 6 4.05480146 -6.97373186 1.66554098 6 5.19007328 -9.00056383 2.92365425 6 4.99964646 -11.44667355 1.98698723 6 3.68410735 -11.90860097 -0.24541266 6 2.57153627 -9.90201679 -1.52418940 6 2.75652488 -7.45303237 -0.57505666 1 1.86539085 -5.92418674 -1.59940219 1 1.54616579 -10.23389283 -3.26522833 1 3.53526986 -13.81344802 -0.98076643 1 5.88997590 -12.99058936 2.99522019 1 6.23785579 -8.67162856 4.65200605 7 3.79399648 -4.11916398 5.45041307 6 5.80548633 -3.07034453 7.07685806 6 6.48792979 -0.34959491 6.49274721 6 4.71795104 1.58508059 6.80423274 6 5.38013345 4.08652432 6.35595723 6 7.82754486 4.69149954 5.59351080 6 9.60354268 2.78003681 5.28327165 6 8.93235156 0.27396414 5.73081011 1 10.32781585 -1.20788495 5.49144853 1 11.51019977 3.23277280 4.68998298 1 8.34260710 6.64221090 5.24512332 1 3.98952853 5.56825310 6.60726449 1 2.81079365 1.13610466 7.40297482 1 5.16946466 -3.20261041 9.02333245 1 7.48690385 -4.25393678 6.89856555 6 1.50646916 -4.88369657 6.33702307 6 1.11198183 -5.23392029 9.12724615 6 -0.92644086 -4.01209299 10.27471500 6 -1.45581320 -4.42360644 12.81427306 6 0.01134888 -6.10232866 14.21281134 6 2.01813145 -7.35773767 13.06614497 6 2.58019714 -6.91380716 10.53680400 1 4.14666135 -7.89648743 9.65898861 1 3.15031349 -8.68305822 14.13927235 1 -0.41284330 -6.43634087 16.18746860 1 -3.02145949 -3.44485982 13.69807064 1 -2.08955294 -2.73783857 9.17381493 8 -0.27557211 -5.34323613 4.89272616 1 6.44376532 -3.92933510 2.64112910 8 4.78854265 -1.20543698 -0.55244442 1 -0.08640840 -2.79189179 2.43885032 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.215922D+01 0.548820D+01 0.183067D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.215922D+01 0.548820D+01 0.183067D+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 0.439027D+03 0.650571D+02 0.723858D+02 aniso 0.516290D+02 0.765062D+01 0.851246D+01 xx 0.423700D+03 0.627859D+02 0.698587D+02 yx -0.138734D+02 -0.205582D+01 -0.228741D+01 yy 0.459645D+03 0.681124D+02 0.757853D+02 zx -0.996810D+01 -0.147712D+01 -0.164352D+01 zy -0.158954D+02 -0.235546D+01 -0.262080D+01 zz 0.433735D+03 0.642730D+02 0.715133D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-311+G(2d,p)\C26H28N2O2\ESSELMAN\11- Jul-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C26H28O2N2 Ugi Model CREST 3\\0,1\C,-0.2670275144,0.2 324260239,-0.0311815133\C,-0.0495043002,0.5079205997,1.4637159816\H,1. 0064222484,0.6545149596,1.6857067562\H,-0.5948169734,1.4087726044,1.75 36551669\H,-0.4193339718,-0.3247882627,2.0653181479\C,-1.7602117445,0. 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WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 2 days 8 hours 42 minutes 29.8 seconds. Elapsed time: 0 days 3 hours 33 minutes 37.1 seconds. File lengths (MBytes): RWF= 4546 Int= 0 D2E= 0 Chk= 105 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 11 04:35:18 2025.