Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/93710/Gau-95539.inp" -scrdir="/scratch/webmo-1704971/93710/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 95540. 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 23-Jan-2024 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------- C29H27O3P Wittig lab cis-oxaphosphetane --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P O 1 B1 C 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 C 4 B4 1 A3 2 D2 0 O 5 B5 4 A4 1 D3 0 O 5 B6 4 A5 1 D4 0 C 7 B7 5 A6 4 D5 0 C 8 B8 7 A7 5 D6 0 H 9 B9 8 A8 7 D7 0 H 9 B10 8 A9 7 D8 0 H 9 B11 8 A10 7 D9 0 H 8 B12 7 A11 5 D10 0 H 8 B13 7 A12 5 D11 0 H 4 B14 1 A13 2 D12 0 C 3 B15 4 A14 1 D13 0 C 16 B16 3 A15 4 D14 0 C 17 B17 16 A16 3 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 H 21 B21 20 A20 19 D19 0 H 20 B22 19 A21 18 D20 0 H 19 B23 18 A22 17 D21 0 H 18 B24 17 A23 16 D22 0 H 17 B25 16 A24 3 D23 0 H 3 B26 4 A25 1 D24 0 C 1 B27 2 A26 3 D25 0 C 28 B28 1 A27 2 D26 0 C 29 B29 28 A28 1 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 H 33 B33 32 A32 31 D31 0 H 32 B34 31 A33 30 D32 0 H 31 B35 30 A34 29 D33 0 H 30 B36 29 A35 28 D34 0 H 29 B37 28 A36 1 D35 0 C 1 B38 2 A37 3 D36 0 C 39 B39 1 A38 2 D37 0 C 40 B40 39 A39 1 D38 0 C 41 B41 40 A40 39 D39 0 C 42 B42 41 A41 40 D40 0 C 39 B43 1 A42 2 D41 0 H 44 B44 39 A43 1 D42 0 H 43 B45 44 A44 39 D43 0 H 42 B46 43 A45 44 D44 0 H 41 B47 42 A46 43 D45 0 H 40 B48 39 A47 1 D46 0 C 1 B49 2 A48 3 D47 0 C 50 B50 1 A49 2 D48 0 C 51 B51 50 A50 1 D49 0 C 52 B52 51 A51 50 D50 0 C 53 B53 52 A52 51 D51 0 C 50 B54 1 A53 2 D52 0 H 55 B55 50 A54 1 D53 0 H 54 B56 53 A55 52 D54 0 H 53 B57 52 A56 51 D55 0 H 52 B58 51 A57 50 D56 0 H 51 B59 50 A58 1 D57 0 Variables: B1 1.79571 B2 1.50307 B3 1.85983 B4 1.5172 B5 1.2097 B6 1.36365 B7 1.41621 B8 1.53445 B9 1.11531 B10 1.11548 B11 1.11505 B12 1.11884 B13 1.11804 B14 1.11567 B15 1.49951 B16 1.3443 B17 1.34182 B18 1.3416 B19 1.3428 B20 1.34057 B21 1.10419 B22 1.1045 B23 1.10334 B24 1.10354 B25 1.10398 B26 1.11409 B27 1.85288 B28 1.34452 B29 1.34372 B30 1.34253 B31 1.33953 B32 1.34209 B33 1.10217 B34 1.10397 B35 1.10371 B36 1.10408 B37 1.10081 B38 1.85628 B39 1.34667 B40 1.34221 B41 1.34008 B42 1.34048 B43 1.34623 B44 1.09472 B45 1.10547 B46 1.10468 B47 1.10403 B48 1.09979 B49 1.85449 B50 1.34371 B51 1.34152 B52 1.34015 B53 1.34155 B54 1.34508 B55 1.10111 B56 1.10343 B57 1.10366 B58 1.10343 B59 1.09869 A1 99.2749 A2 73.11767 A3 117.7774 A4 126.24897 A5 109.89925 A6 116.94425 A7 109.116 A8 111.39152 A9 111.41575 A10 110.7894 A11 110.03385 A12 108.64415 A13 111.67066 A14 122.07121 A15 122.31071 A16 119.98009 A17 120.29216 A18 119.90737 A19 119.67679 A20 119.65437 A21 120.07339 A22 120.28112 A23 119.80553 A24 119.61924 A25 114.25278 A26 114.73913 A27 123.49581 A28 120.98752 A29 120.43592 A30 119.15694 A31 119.75542 A32 119.19126 A33 120.40318 A34 120.8349 A35 120.31867 A36 120.13772 A37 73.99096 A38 116.05247 A39 122.62979 A40 119.87231 A41 118.89338 A42 123.40762 A43 121.78861 A44 120.14462 A45 120.46458 A46 119.89439 A47 119.7463 A48 134.17637 A49 123.21932 A50 121.28571 A51 119.91404 A52 119.64866 A53 118.59231 A54 119.72721 A55 120.09351 A56 120.14585 A57 119.71194 A58 121.0033 D1 -6.61739 D2 133.81296 D3 -116.46729 D4 66.10983 D5 176.66615 D6 -170.23546 D7 -64.87549 D8 55.97061 D9 175.48869 D10 -50.49728 D11 69.24076 D12 -103.09364 D13 98.37043 D14 85.83937 D15 179.34235 D16 -0.98982 D17 -0.94933 D18 1.24479 D19 -179.81046 D20 -179.13139 D21 -179.99626 D22 179.13095 D23 -0.73077 D24 -121.29354 D25 100.2496 D26 -48.13676 D27 170.21913 D28 -2.29269 D29 2.6783 D30 0.68753 D31 175.15832 D32 178.7537 D33 -178.72887 D34 178.09644 D35 -11.03118 D36 -152.13142 D37 46.66195 D38 -159.23659 D39 2.06251 D40 -0.42649 D41 -108.72184 D42 -24.13923 D43 -179.46507 D44 179.20522 D45 -179.33674 D46 19.78115 D47 -76.71056 D48 -12.11542 D49 -169.31679 D50 -1.91664 D51 -0.95461 D52 174.82147 D53 -10.97553 D54 -177.80398 D55 -179.17128 D56 179.40258 D57 12.45633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7957 estimate D2E/DX2 ! ! R2 R(1,4) 1.8598 estimate D2E/DX2 ! ! R3 R(1,28) 1.8529 estimate D2E/DX2 ! ! R4 R(1,39) 1.8563 estimate D2E/DX2 ! ! R5 R(1,50) 1.8545 estimate D2E/DX2 ! ! R6 R(2,3) 1.5031 estimate D2E/DX2 ! ! R7 R(3,4) 1.5383 estimate D2E/DX2 ! ! R8 R(3,16) 1.4995 estimate D2E/DX2 ! ! R9 R(3,27) 1.1141 estimate D2E/DX2 ! ! R10 R(4,5) 1.5172 estimate D2E/DX2 ! ! R11 R(4,15) 1.1157 estimate D2E/DX2 ! ! R12 R(5,6) 1.2097 estimate D2E/DX2 ! ! R13 R(5,7) 1.3636 estimate D2E/DX2 ! ! R14 R(7,8) 1.4162 estimate D2E/DX2 ! ! R15 R(8,9) 1.5344 estimate D2E/DX2 ! ! R16 R(8,13) 1.1188 estimate D2E/DX2 ! ! R17 R(8,14) 1.118 estimate D2E/DX2 ! ! R18 R(9,10) 1.1153 estimate D2E/DX2 ! ! R19 R(9,11) 1.1155 estimate D2E/DX2 ! ! R20 R(9,12) 1.115 estimate D2E/DX2 ! ! R21 R(16,17) 1.3443 estimate D2E/DX2 ! ! R22 R(16,21) 1.3435 estimate D2E/DX2 ! ! R23 R(17,18) 1.3418 estimate D2E/DX2 ! ! R24 R(17,26) 1.104 estimate D2E/DX2 ! ! R25 R(18,19) 1.3416 estimate D2E/DX2 ! ! R26 R(18,25) 1.1035 estimate D2E/DX2 ! ! R27 R(19,20) 1.3428 estimate D2E/DX2 ! ! R28 R(19,24) 1.1033 estimate D2E/DX2 ! ! R29 R(20,21) 1.3406 estimate D2E/DX2 ! ! R30 R(20,23) 1.1045 estimate D2E/DX2 ! ! R31 R(21,22) 1.1042 estimate D2E/DX2 ! ! R32 R(28,29) 1.3445 estimate D2E/DX2 ! ! R33 R(28,33) 1.343 estimate D2E/DX2 ! ! R34 R(29,30) 1.3437 estimate D2E/DX2 ! ! R35 R(29,38) 1.1008 estimate D2E/DX2 ! ! R36 R(30,31) 1.3425 estimate D2E/DX2 ! ! R37 R(30,37) 1.1041 estimate D2E/DX2 ! ! R38 R(31,32) 1.3395 estimate D2E/DX2 ! ! R39 R(31,36) 1.1037 estimate D2E/DX2 ! ! R40 R(32,33) 1.3421 estimate D2E/DX2 ! ! R41 R(32,35) 1.104 estimate D2E/DX2 ! ! R42 R(33,34) 1.1022 estimate D2E/DX2 ! ! R43 R(39,40) 1.3467 estimate D2E/DX2 ! ! R44 R(39,44) 1.3462 estimate D2E/DX2 ! ! R45 R(40,41) 1.3422 estimate D2E/DX2 ! ! R46 R(40,49) 1.0998 estimate D2E/DX2 ! ! R47 R(41,42) 1.3401 estimate D2E/DX2 ! ! R48 R(41,48) 1.104 estimate D2E/DX2 ! ! R49 R(42,43) 1.3405 estimate D2E/DX2 ! ! R50 R(42,47) 1.1047 estimate D2E/DX2 ! ! R51 R(43,44) 1.3432 estimate D2E/DX2 ! ! R52 R(43,46) 1.1055 estimate D2E/DX2 ! ! R53 R(44,45) 1.0947 estimate D2E/DX2 ! ! R54 R(50,51) 1.3437 estimate D2E/DX2 ! ! R55 R(50,55) 1.3451 estimate D2E/DX2 ! ! R56 R(51,52) 1.3415 estimate D2E/DX2 ! ! R57 R(51,60) 1.0987 estimate D2E/DX2 ! ! R58 R(52,53) 1.3401 estimate D2E/DX2 ! ! R59 R(52,59) 1.1034 estimate D2E/DX2 ! ! R60 R(53,54) 1.3415 estimate D2E/DX2 ! ! R61 R(53,58) 1.1037 estimate D2E/DX2 ! ! R62 R(54,55) 1.3404 estimate D2E/DX2 ! ! R63 R(54,57) 1.1034 estimate D2E/DX2 ! ! R64 R(55,56) 1.1011 estimate D2E/DX2 ! ! A1 A(2,1,4) 73.1177 estimate D2E/DX2 ! ! A2 A(2,1,28) 114.7391 estimate D2E/DX2 ! ! A3 A(2,1,39) 73.991 estimate D2E/DX2 ! ! A4 A(2,1,50) 134.1764 estimate D2E/DX2 ! ! A5 A(4,1,28) 111.9438 estimate D2E/DX2 ! ! A6 A(4,1,39) 132.6924 estimate D2E/DX2 ! ! A7 A(4,1,50) 88.2064 estimate D2E/DX2 ! ! A8 A(28,1,39) 112.3125 estimate D2E/DX2 ! ! A9 A(28,1,50) 111.0282 estimate D2E/DX2 ! ! A10 A(39,1,50) 91.0692 estimate D2E/DX2 ! ! A11 A(1,2,3) 99.2749 estimate D2E/DX2 ! ! A12 A(2,3,4) 91.4631 estimate D2E/DX2 ! ! A13 A(2,3,16) 102.4572 estimate D2E/DX2 ! ! A14 A(2,3,27) 111.0797 estimate D2E/DX2 ! ! A15 A(4,3,16) 122.0712 estimate D2E/DX2 ! ! A16 A(4,3,27) 114.2528 estimate D2E/DX2 ! ! A17 A(16,3,27) 112.126 estimate D2E/DX2 ! ! A18 A(1,4,3) 95.2976 estimate D2E/DX2 ! ! A19 A(1,4,5) 117.7774 estimate D2E/DX2 ! ! A20 A(1,4,15) 111.6707 estimate D2E/DX2 ! ! A21 A(3,4,5) 119.4805 estimate D2E/DX2 ! ! A22 A(3,4,15) 105.9509 estimate D2E/DX2 ! ! A23 A(5,4,15) 106.0722 estimate D2E/DX2 ! ! A24 A(4,5,6) 126.249 estimate D2E/DX2 ! ! A25 A(4,5,7) 109.8992 estimate D2E/DX2 ! ! A26 A(6,5,7) 123.7989 estimate D2E/DX2 ! ! A27 A(5,7,8) 116.9442 estimate D2E/DX2 ! ! A28 A(7,8,9) 109.116 estimate D2E/DX2 ! ! A29 A(7,8,13) 110.0338 estimate D2E/DX2 ! ! A30 A(7,8,14) 108.6441 estimate D2E/DX2 ! ! A31 A(9,8,13) 109.1558 estimate D2E/DX2 ! ! A32 A(9,8,14) 110.4881 estimate D2E/DX2 ! ! A33 A(13,8,14) 109.3931 estimate D2E/DX2 ! ! A34 A(8,9,10) 111.3915 estimate D2E/DX2 ! ! A35 A(8,9,11) 111.4158 estimate D2E/DX2 ! ! A36 A(8,9,12) 110.7894 estimate D2E/DX2 ! ! A37 A(10,9,11) 108.1358 estimate D2E/DX2 ! ! A38 A(10,9,12) 107.5168 estimate D2E/DX2 ! ! A39 A(11,9,12) 107.4106 estimate D2E/DX2 ! ! A40 A(3,16,17) 122.3107 estimate D2E/DX2 ! ! A41 A(3,16,21) 118.1767 estimate D2E/DX2 ! ! A42 A(17,16,21) 119.4349 estimate D2E/DX2 ! ! A43 A(16,17,18) 119.9801 estimate D2E/DX2 ! ! A44 A(16,17,26) 119.6192 estimate D2E/DX2 ! ! A45 A(18,17,26) 120.4006 estimate D2E/DX2 ! ! A46 A(17,18,19) 120.2922 estimate D2E/DX2 ! ! A47 A(17,18,25) 119.8055 estimate D2E/DX2 ! ! A48 A(19,18,25) 119.9022 estimate D2E/DX2 ! ! A49 A(18,19,20) 119.9074 estimate D2E/DX2 ! ! A50 A(18,19,24) 120.2811 estimate D2E/DX2 ! ! A51 A(20,19,24) 119.8047 estimate D2E/DX2 ! ! A52 A(19,20,21) 119.6768 estimate D2E/DX2 ! ! A53 A(19,20,23) 120.0734 estimate D2E/DX2 ! ! A54 A(21,20,23) 120.2487 estimate D2E/DX2 ! ! A55 A(16,21,20) 120.6524 estimate D2E/DX2 ! ! A56 A(16,21,22) 119.6929 estimate D2E/DX2 ! ! A57 A(20,21,22) 119.6544 estimate D2E/DX2 ! ! A58 A(1,28,29) 123.4958 estimate D2E/DX2 ! ! A59 A(1,28,33) 118.3594 estimate D2E/DX2 ! ! A60 A(29,28,33) 117.6377 estimate D2E/DX2 ! ! A61 A(28,29,30) 120.9875 estimate D2E/DX2 ! ! A62 A(28,29,38) 120.1377 estimate D2E/DX2 ! ! A63 A(30,29,38) 118.8632 estimate D2E/DX2 ! ! A64 A(29,30,31) 120.4359 estimate D2E/DX2 ! ! A65 A(29,30,37) 120.3187 estimate D2E/DX2 ! ! A66 A(31,30,37) 119.2443 estimate D2E/DX2 ! ! A67 A(30,31,32) 119.1569 estimate D2E/DX2 ! ! A68 A(30,31,36) 120.8349 estimate D2E/DX2 ! ! A69 A(32,31,36) 119.9932 estimate D2E/DX2 ! ! A70 A(31,32,33) 119.7554 estimate D2E/DX2 ! ! A71 A(31,32,35) 120.4032 estimate D2E/DX2 ! ! A72 A(33,32,35) 119.8132 estimate D2E/DX2 ! ! A73 A(28,33,32) 121.8099 estimate D2E/DX2 ! ! A74 A(28,33,34) 118.9983 estimate D2E/DX2 ! ! A75 A(32,33,34) 119.1913 estimate D2E/DX2 ! ! A76 A(1,39,40) 116.0525 estimate D2E/DX2 ! ! A77 A(1,39,44) 123.4076 estimate D2E/DX2 ! ! A78 A(40,39,44) 116.1027 estimate D2E/DX2 ! ! A79 A(39,40,41) 122.6298 estimate D2E/DX2 ! ! A80 A(39,40,49) 119.7463 estimate D2E/DX2 ! ! A81 A(41,40,49) 117.617 estimate D2E/DX2 ! ! A82 A(40,41,42) 119.8723 estimate D2E/DX2 ! ! A83 A(40,41,48) 120.2243 estimate D2E/DX2 ! ! A84 A(42,41,48) 119.8944 estimate D2E/DX2 ! ! A85 A(41,42,43) 118.8934 estimate D2E/DX2 ! ! A86 A(41,42,47) 120.6413 estimate D2E/DX2 ! ! A87 A(43,42,47) 120.4646 estimate D2E/DX2 ! ! A88 A(42,43,44) 120.2211 estimate D2E/DX2 ! ! A89 A(42,43,46) 119.6318 estimate D2E/DX2 ! ! A90 A(44,43,46) 120.1446 estimate D2E/DX2 ! ! A91 A(39,44,43) 122.2408 estimate D2E/DX2 ! ! A92 A(39,44,45) 121.7886 estimate D2E/DX2 ! ! A93 A(43,44,45) 115.9706 estimate D2E/DX2 ! ! A94 A(1,50,51) 123.2193 estimate D2E/DX2 ! ! A95 A(1,50,55) 118.5923 estimate D2E/DX2 ! ! A96 A(51,50,55) 117.8394 estimate D2E/DX2 ! ! A97 A(50,51,52) 121.2857 estimate D2E/DX2 ! ! A98 A(50,51,60) 121.0033 estimate D2E/DX2 ! ! A99 A(52,51,60) 117.6883 estimate D2E/DX2 ! ! A100 A(51,52,53) 119.914 estimate D2E/DX2 ! ! A101 A(51,52,59) 119.7119 estimate D2E/DX2 ! ! A102 A(53,52,59) 120.3608 estimate D2E/DX2 ! ! A103 A(52,53,54) 119.6487 estimate D2E/DX2 ! ! A104 A(52,53,58) 120.1459 estimate D2E/DX2 ! ! A105 A(54,53,58) 120.1814 estimate D2E/DX2 ! ! A106 A(53,54,55) 119.756 estimate D2E/DX2 ! ! A107 A(53,54,57) 120.0935 estimate D2E/DX2 ! ! A108 A(55,54,57) 120.1494 estimate D2E/DX2 ! ! A109 A(50,55,54) 121.4463 estimate D2E/DX2 ! ! A110 A(50,55,56) 119.7272 estimate D2E/DX2 ! ! A111 A(54,55,56) 118.8099 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -6.6174 estimate D2E/DX2 ! ! D2 D(28,1,2,3) 100.2496 estimate D2E/DX2 ! ! D3 D(39,1,2,3) -152.1314 estimate D2E/DX2 ! ! D4 D(50,1,2,3) -76.7106 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 6.4076 estimate D2E/DX2 ! ! D6 D(2,1,4,5) 133.813 estimate D2E/DX2 ! ! D7 D(2,1,4,15) -103.0936 estimate D2E/DX2 ! ! D8 D(28,1,4,3) -104.0323 estimate D2E/DX2 ! ! D9 D(28,1,4,5) 23.3731 estimate D2E/DX2 ! ! D10 D(28,1,4,15) 146.4665 estimate D2E/DX2 ! ! D11 D(39,1,4,3) 54.1787 estimate D2E/DX2 ! ! D12 D(39,1,4,5) -178.4159 estimate D2E/DX2 ! ! D13 D(39,1,4,15) -55.3225 estimate D2E/DX2 ! ! D14 D(50,1,4,3) 143.9787 estimate D2E/DX2 ! ! D15 D(50,1,4,5) -88.6159 estimate D2E/DX2 ! ! D16 D(50,1,4,15) 34.4775 estimate D2E/DX2 ! ! D17 D(2,1,28,29) -48.1368 estimate D2E/DX2 ! ! D18 D(2,1,28,33) 123.4896 estimate D2E/DX2 ! ! D19 D(4,1,28,29) 32.7092 estimate D2E/DX2 ! ! D20 D(4,1,28,33) -155.6644 estimate D2E/DX2 ! ! D21 D(39,1,28,29) -130.1388 estimate D2E/DX2 ! ! D22 D(39,1,28,33) 41.4875 estimate D2E/DX2 ! ! D23 D(50,1,28,29) 129.528 estimate D2E/DX2 ! ! D24 D(50,1,28,33) -58.8457 estimate D2E/DX2 ! ! D25 D(2,1,39,40) 46.662 estimate D2E/DX2 ! ! D26 D(2,1,39,44) -108.7218 estimate D2E/DX2 ! ! D27 D(4,1,39,40) -0.8265 estimate D2E/DX2 ! ! D28 D(4,1,39,44) -156.2103 estimate D2E/DX2 ! ! D29 D(28,1,39,40) 157.3244 estimate D2E/DX2 ! ! D30 D(28,1,39,44) 1.9406 estimate D2E/DX2 ! ! D31 D(50,1,39,40) -89.3725 estimate D2E/DX2 ! ! D32 D(50,1,39,44) 115.2437 estimate D2E/DX2 ! ! D33 D(2,1,50,51) -12.1154 estimate D2E/DX2 ! ! D34 D(2,1,50,55) 174.8215 estimate D2E/DX2 ! ! D35 D(4,1,50,51) -76.2954 estimate D2E/DX2 ! ! D36 D(4,1,50,55) 110.6415 estimate D2E/DX2 ! ! D37 D(28,1,50,51) 170.8423 estimate D2E/DX2 ! ! D38 D(28,1,50,55) -2.2208 estimate D2E/DX2 ! ! D39 D(39,1,50,51) 56.3865 estimate D2E/DX2 ! ! D40 D(39,1,50,55) -116.6766 estimate D2E/DX2 ! ! D41 D(1,2,3,4) 7.6638 estimate D2E/DX2 ! ! D42 D(1,2,3,16) -115.6754 estimate D2E/DX2 ! ! D43 D(1,2,3,27) 124.4211 estimate D2E/DX2 ! ! D44 D(2,3,4,1) -7.3323 estimate D2E/DX2 ! ! D45 D(2,3,4,5) -133.4942 estimate D2E/DX2 ! ! D46 D(2,3,4,15) 107.0113 estimate D2E/DX2 ! ! D47 D(16,3,4,1) 98.3704 estimate D2E/DX2 ! ! D48 D(16,3,4,5) -27.7915 estimate D2E/DX2 ! ! D49 D(16,3,4,15) -147.286 estimate D2E/DX2 ! ! D50 D(27,3,4,1) -121.2935 estimate D2E/DX2 ! ! D51 D(27,3,4,5) 112.5445 estimate D2E/DX2 ! ! D52 D(27,3,4,15) -6.9499 estimate D2E/DX2 ! ! D53 D(2,3,16,17) -174.4146 estimate D2E/DX2 ! ! D54 D(2,3,16,21) 2.3595 estimate D2E/DX2 ! ! D55 D(4,3,16,17) 85.8394 estimate D2E/DX2 ! ! D56 D(4,3,16,21) -97.3866 estimate D2E/DX2 ! ! D57 D(27,3,16,17) -55.2422 estimate D2E/DX2 ! ! D58 D(27,3,16,21) 121.5319 estimate D2E/DX2 ! ! D59 D(1,4,5,6) -116.4673 estimate D2E/DX2 ! ! D60 D(1,4,5,7) 66.1098 estimate D2E/DX2 ! ! D61 D(3,4,5,6) -1.7809 estimate D2E/DX2 ! ! D62 D(3,4,5,7) -179.2038 estimate D2E/DX2 ! ! D63 D(15,4,5,6) 117.6519 estimate D2E/DX2 ! ! D64 D(15,4,5,7) -59.771 estimate D2E/DX2 ! ! D65 D(4,5,7,8) 176.6662 estimate D2E/DX2 ! ! D66 D(6,5,7,8) -0.8329 estimate D2E/DX2 ! ! D67 D(5,7,8,9) -170.2355 estimate D2E/DX2 ! ! D68 D(5,7,8,13) -50.4973 estimate D2E/DX2 ! ! D69 D(5,7,8,14) 69.2408 estimate D2E/DX2 ! ! D70 D(7,8,9,10) -64.8755 estimate D2E/DX2 ! ! D71 D(7,8,9,11) 55.9706 estimate D2E/DX2 ! ! D72 D(7,8,9,12) 175.4887 estimate D2E/DX2 ! ! D73 D(13,8,9,10) 174.8451 estimate D2E/DX2 ! ! D74 D(13,8,9,11) -64.3088 estimate D2E/DX2 ! ! D75 D(13,8,9,12) 55.2093 estimate D2E/DX2 ! ! D76 D(14,8,9,10) 54.511 estimate D2E/DX2 ! ! D77 D(14,8,9,11) 175.3571 estimate D2E/DX2 ! ! D78 D(14,8,9,12) -65.1248 estimate D2E/DX2 ! ! D79 D(3,16,17,18) 179.3424 estimate D2E/DX2 ! ! D80 D(3,16,17,26) -0.7308 estimate D2E/DX2 ! ! D81 D(21,16,17,18) 2.6075 estimate D2E/DX2 ! ! D82 D(21,16,17,26) -177.4656 estimate D2E/DX2 ! ! D83 D(3,16,21,20) -179.1903 estimate D2E/DX2 ! ! D84 D(3,16,21,22) 1.0164 estimate D2E/DX2 ! ! D85 D(17,16,21,20) -2.3207 estimate D2E/DX2 ! ! D86 D(17,16,21,22) 177.8859 estimate D2E/DX2 ! ! D87 D(16,17,18,19) -0.9898 estimate D2E/DX2 ! ! D88 D(16,17,18,25) 179.131 estimate D2E/DX2 ! ! D89 D(26,17,18,19) 179.0839 estimate D2E/DX2 ! ! D90 D(26,17,18,25) -0.7953 estimate D2E/DX2 ! ! D91 D(17,18,19,20) -0.9493 estimate D2E/DX2 ! ! D92 D(17,18,19,24) -179.9963 estimate D2E/DX2 ! ! D93 D(25,18,19,20) 178.9298 estimate D2E/DX2 ! ! D94 D(25,18,19,24) -0.1172 estimate D2E/DX2 ! ! D95 D(18,19,20,21) 1.2448 estimate D2E/DX2 ! ! D96 D(18,19,20,23) -179.1314 estimate D2E/DX2 ! ! D97 D(24,19,20,21) -179.7037 estimate D2E/DX2 ! ! D98 D(24,19,20,23) -0.0799 estimate D2E/DX2 ! ! D99 D(19,20,21,16) 0.3961 estimate D2E/DX2 ! ! D100 D(19,20,21,22) -179.8105 estimate D2E/DX2 ! ! D101 D(23,20,21,16) -179.227 estimate D2E/DX2 ! ! D102 D(23,20,21,22) 0.5664 estimate D2E/DX2 ! ! D103 D(1,28,29,30) 170.2191 estimate D2E/DX2 ! ! D104 D(1,28,29,38) -11.0312 estimate D2E/DX2 ! ! D105 D(33,28,29,30) -1.4635 estimate D2E/DX2 ! ! D106 D(33,28,29,38) 177.2862 estimate D2E/DX2 ! ! D107 D(1,28,33,32) -167.2034 estimate D2E/DX2 ! ! D108 D(1,28,33,34) 13.046 estimate D2E/DX2 ! ! D109 D(29,28,33,32) 4.9174 estimate D2E/DX2 ! ! D110 D(29,28,33,34) -174.8332 estimate D2E/DX2 ! ! D111 D(28,29,30,31) -2.2927 estimate D2E/DX2 ! ! D112 D(28,29,30,37) 178.0964 estimate D2E/DX2 ! ! D113 D(38,29,30,31) 178.942 estimate D2E/DX2 ! ! D114 D(38,29,30,37) -0.6689 estimate D2E/DX2 ! ! D115 D(29,30,31,32) 2.6783 estimate D2E/DX2 ! ! D116 D(29,30,31,36) -178.7289 estimate D2E/DX2 ! ! D117 D(37,30,31,32) -177.7067 estimate D2E/DX2 ! ! D118 D(37,30,31,36) 0.8862 estimate D2E/DX2 ! ! D119 D(30,31,32,33) 0.6875 estimate D2E/DX2 ! ! D120 D(30,31,32,35) 178.7537 estimate D2E/DX2 ! ! D121 D(36,31,32,33) -177.9174 estimate D2E/DX2 ! ! D122 D(36,31,32,35) 0.1488 estimate D2E/DX2 ! ! D123 D(31,32,33,28) -4.5918 estimate D2E/DX2 ! ! D124 D(31,32,33,34) 175.1583 estimate D2E/DX2 ! ! D125 D(35,32,33,28) 177.3305 estimate D2E/DX2 ! ! D126 D(35,32,33,34) -2.9194 estimate D2E/DX2 ! ! D127 D(1,39,40,41) -159.2366 estimate D2E/DX2 ! ! D128 D(1,39,40,49) 19.7811 estimate D2E/DX2 ! ! D129 D(44,39,40,41) -2.0175 estimate D2E/DX2 ! ! D130 D(44,39,40,49) 177.0003 estimate D2E/DX2 ! ! D131 D(1,39,44,43) 155.7998 estimate D2E/DX2 ! ! D132 D(1,39,44,45) -24.1392 estimate D2E/DX2 ! ! D133 D(40,39,44,43) 0.4273 estimate D2E/DX2 ! ! D134 D(40,39,44,45) -179.5118 estimate D2E/DX2 ! ! D135 D(39,40,41,42) 2.0625 estimate D2E/DX2 ! ! D136 D(39,40,41,48) -179.0309 estimate D2E/DX2 ! ! D137 D(49,40,41,42) -176.975 estimate D2E/DX2 ! ! D138 D(49,40,41,48) 1.9316 estimate D2E/DX2 ! ! D139 D(40,41,42,43) -0.4265 estimate D2E/DX2 ! ! D140 D(40,41,42,47) 179.2634 estimate D2E/DX2 ! ! D141 D(48,41,42,43) -179.3367 estimate D2E/DX2 ! ! D142 D(48,41,42,47) 0.3531 estimate D2E/DX2 ! ! D143 D(41,42,43,44) -1.1043 estimate D2E/DX2 ! ! D144 D(41,42,43,46) 179.4706 estimate D2E/DX2 ! ! D145 D(47,42,43,44) 179.2052 estimate D2E/DX2 ! ! D146 D(47,42,43,46) -0.2199 estimate D2E/DX2 ! ! D147 D(42,43,44,39) 1.1128 estimate D2E/DX2 ! ! D148 D(42,43,44,45) -178.9448 estimate D2E/DX2 ! ! D149 D(46,43,44,39) -179.4651 estimate D2E/DX2 ! ! D150 D(46,43,44,45) 0.4773 estimate D2E/DX2 ! ! D151 D(1,50,51,52) -169.3168 estimate D2E/DX2 ! ! D152 D(1,50,51,60) 12.4563 estimate D2E/DX2 ! ! D153 D(55,50,51,52) 3.7953 estimate D2E/DX2 ! ! D154 D(55,50,51,60) -174.4316 estimate D2E/DX2 ! ! D155 D(1,50,55,54) 170.5245 estimate D2E/DX2 ! ! D156 D(1,50,55,56) -10.9755 estimate D2E/DX2 ! ! D157 D(51,50,55,54) -2.9144 estimate D2E/DX2 ! ! D158 D(51,50,55,56) 175.5856 estimate D2E/DX2 ! ! D159 D(50,51,52,53) -1.9166 estimate D2E/DX2 ! ! D160 D(50,51,52,59) 179.4026 estimate D2E/DX2 ! ! D161 D(60,51,52,53) 176.367 estimate D2E/DX2 ! ! D162 D(60,51,52,59) -2.3137 estimate D2E/DX2 ! ! D163 D(51,52,53,54) -0.9546 estimate D2E/DX2 ! ! D164 D(51,52,53,58) -179.1713 estimate D2E/DX2 ! ! D165 D(59,52,53,54) 177.7175 estimate D2E/DX2 ! ! D166 D(59,52,53,58) -0.4992 estimate D2E/DX2 ! ! D167 D(52,53,54,55) 1.8189 estimate D2E/DX2 ! ! D168 D(52,53,54,57) -177.804 estimate D2E/DX2 ! ! D169 D(58,53,54,55) -179.9651 estimate D2E/DX2 ! ! D170 D(58,53,54,57) 0.4121 estimate D2E/DX2 ! ! D171 D(53,54,55,50) 0.1517 estimate D2E/DX2 ! ! D172 D(53,54,55,56) -178.3617 estimate D2E/DX2 ! ! D173 D(57,54,55,50) 179.7744 estimate D2E/DX2 ! ! D174 D(57,54,55,56) 1.261 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= 359 maximum allowed number of steps= 360. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.497333 0.410520 -0.049407 2 8 0 0.701830 1.414103 -0.932248 3 6 0 1.322286 0.349268 -1.792693 4 6 0 0.271109 -0.680695 -1.344677 5 6 0 0.717247 -2.068969 -0.925691 6 8 0 1.852235 -2.487479 -0.930777 7 8 0 -0.367455 -2.822146 -0.585576 8 6 0 -0.126778 -4.173952 -0.238667 9 6 0 -1.468106 -4.911073 -0.129035 10 1 0 -2.085832 -4.509310 0.708175 11 1 0 -2.059677 -4.822501 -1.070577 12 1 0 -1.308000 -5.997651 0.063433 13 1 0 0.499245 -4.665785 -1.024797 14 1 0 0.415655 -4.201040 0.738603 15 1 0 -0.408321 -0.824983 -2.217758 16 6 0 2.735811 0.312961 -1.293525 17 6 0 3.683973 -0.442103 -1.874901 18 6 0 4.937860 -0.429021 -1.397325 19 6 0 5.256009 0.350284 -0.352651 20 6 0 4.320930 1.135341 0.206297 21 6 0 3.067526 1.115940 -0.268800 22 1 0 2.299633 1.763970 0.189069 23 1 0 4.583338 1.788685 1.057297 24 1 0 6.287111 0.360945 0.039858 25 1 0 5.710634 -1.060892 -1.867803 26 1 0 3.423679 -1.071275 -2.743907 27 1 0 1.265072 0.621961 -2.871383 28 6 0 0.013503 -0.081481 1.662363 29 6 0 1.217983 -0.601449 1.956643 30 6 0 1.610237 -0.759873 3.232030 31 6 0 0.821344 -0.357715 4.241144 32 6 0 -0.384854 0.153956 3.962520 33 6 0 -0.791567 0.244233 2.686730 34 1 0 -1.815473 0.591191 2.472200 35 1 0 -1.058545 0.472085 4.777188 36 1 0 1.145907 -0.465614 5.290521 37 1 0 2.588740 -1.216889 3.461527 38 1 0 1.892810 -0.924408 1.149128 39 6 0 -1.207917 2.124422 -0.107587 40 6 0 -1.165791 2.741869 -1.303622 41 6 0 -1.250317 4.075137 -1.433188 42 6 0 -1.340698 4.847404 -0.341743 43 6 0 -1.353324 4.264160 0.865139 44 6 0 -1.298643 2.926185 0.970036 45 1 0 -1.331286 2.523355 1.987425 46 1 0 -1.418640 4.890063 1.774012 47 1 0 -1.398690 5.946768 -0.433145 48 1 0 -1.227483 4.538721 -2.434917 49 1 0 -1.041918 2.147376 -2.220560 50 6 0 -2.142245 -0.323893 -0.489911 51 6 0 -2.826786 0.013757 -1.595782 52 6 0 -4.098273 -0.375160 -1.773960 53 6 0 -4.695922 -1.147187 -0.855926 54 6 0 -4.010111 -1.541849 0.227428 55 6 0 -2.746019 -1.131179 0.400580 56 1 0 -2.188587 -1.486436 1.281206 57 1 0 -4.483300 -2.207131 0.969751 58 1 0 -5.737353 -1.480648 -1.005222 59 1 0 -4.639146 -0.074779 -2.687630 60 1 0 -2.353268 0.594719 -2.399146 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1537412 0.1319392 0.1058939 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3758.9248895348 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 3.08D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.16961667 A.U. after 16 cycles NFock= 16 Conv=0.35D-08 -V/T= 2.0063 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.17444 -19.18918 -19.13605 -19.11267 -10.31596 Alpha occ. eigenvalues -- -10.24765 -10.23262 -10.20878 -10.19944 -10.19730 Alpha occ. eigenvalues -- -10.19657 -10.19515 -10.19498 -10.19339 -10.19202 Alpha occ. eigenvalues -- -10.17810 -10.17718 -10.17599 -10.17516 -10.17336 Alpha occ. eigenvalues -- -10.16951 -10.16561 -10.16356 -10.16330 -10.16186 Alpha occ. eigenvalues -- -10.16137 -10.16129 -10.16114 -10.16092 -10.16022 Alpha occ. eigenvalues -- -10.15952 -10.15810 -10.14915 -6.62657 -4.79071 Alpha occ. eigenvalues -- -4.78927 -4.78765 -1.10116 -1.01710 -0.98995 Alpha occ. eigenvalues -- -0.90041 -0.87917 -0.86568 -0.85972 -0.79605 Alpha occ. eigenvalues -- -0.78287 -0.77277 -0.76739 -0.76006 -0.75407 Alpha occ. eigenvalues -- -0.74185 -0.73937 -0.73696 -0.73194 -0.67375 Alpha occ. eigenvalues -- -0.65304 -0.62881 -0.62179 -0.60784 -0.60679 Alpha occ. eigenvalues -- -0.59511 -0.59236 -0.58753 -0.57419 -0.57022 Alpha occ. eigenvalues -- -0.55046 -0.53696 -0.51897 -0.51615 -0.51523 Alpha occ. eigenvalues -- -0.49531 -0.48326 -0.47993 -0.47236 -0.46683 Alpha occ. eigenvalues -- -0.45681 -0.45434 -0.45031 -0.44822 -0.44128 Alpha occ. eigenvalues -- -0.43626 -0.43506 -0.42798 -0.42384 -0.41842 Alpha occ. eigenvalues -- -0.41452 -0.41283 -0.40816 -0.40601 -0.40167 Alpha occ. eigenvalues -- -0.39932 -0.39619 -0.39355 -0.38116 -0.37646 Alpha occ. eigenvalues -- -0.36963 -0.36448 -0.36024 -0.35773 -0.35152 Alpha occ. eigenvalues -- -0.34746 -0.34140 -0.33617 -0.33110 -0.32549 Alpha occ. eigenvalues -- -0.32147 -0.31980 -0.30436 -0.29722 -0.27932 Alpha occ. eigenvalues -- -0.27805 -0.27252 -0.27008 -0.25471 -0.24983 Alpha occ. eigenvalues -- -0.23957 -0.23658 -0.23068 -0.22118 -0.21404 Alpha virt. eigenvalues -- -0.02814 -0.00878 -0.00305 0.00448 0.01183 Alpha virt. eigenvalues -- 0.02173 0.02722 0.03290 0.03464 0.05594 Alpha virt. eigenvalues -- 0.06449 0.07902 0.08763 0.09337 0.10035 Alpha virt. eigenvalues -- 0.10417 0.11077 0.11553 0.12242 0.12866 Alpha virt. eigenvalues -- 0.13232 0.13643 0.14523 0.14619 0.14866 Alpha virt. eigenvalues -- 0.15624 0.16054 0.16353 0.16447 0.17475 Alpha virt. eigenvalues -- 0.17870 0.18007 0.18078 0.18814 0.19083 Alpha virt. eigenvalues -- 0.19122 0.19755 0.20117 0.20261 0.20489 Alpha virt. eigenvalues -- 0.20664 0.21036 0.21934 0.22262 0.23186 Alpha virt. eigenvalues -- 0.24248 0.25243 0.26376 0.28157 0.29393 Alpha virt. eigenvalues -- 0.29726 0.31448 0.31673 0.32156 0.32896 Alpha virt. eigenvalues -- 0.33406 0.33490 0.34401 0.34575 0.35071 Alpha virt. eigenvalues -- 0.35364 0.36505 0.36759 0.37157 0.38272 Alpha virt. eigenvalues -- 0.39085 0.40025 0.41264 0.41926 0.42574 Alpha virt. eigenvalues -- 0.43599 0.47539 0.49419 0.50046 0.50273 Alpha virt. eigenvalues -- 0.51287 0.52095 0.52416 0.52920 0.53441 Alpha virt. eigenvalues -- 0.53831 0.54317 0.54542 0.54904 0.55185 Alpha virt. eigenvalues -- 0.55562 0.56097 0.56382 0.57077 0.57359 Alpha virt. eigenvalues -- 0.57996 0.58231 0.59017 0.59141 0.59474 Alpha virt. eigenvalues -- 0.60095 0.60391 0.60596 0.60927 0.61180 Alpha virt. eigenvalues -- 0.61466 0.61807 0.62158 0.62373 0.62491 Alpha virt. eigenvalues -- 0.62748 0.62989 0.63169 0.63554 0.63704 Alpha virt. eigenvalues -- 0.63823 0.64056 0.64162 0.64394 0.64475 Alpha virt. eigenvalues -- 0.65106 0.65269 0.65913 0.66001 0.66733 Alpha virt. eigenvalues -- 0.67033 0.67593 0.67777 0.68527 0.69201 Alpha virt. eigenvalues -- 0.70191 0.70678 0.71517 0.72025 0.73904 Alpha virt. eigenvalues -- 0.74651 0.75418 0.76424 0.76873 0.78315 Alpha virt. eigenvalues -- 0.79059 0.79827 0.80336 0.80875 0.81584 Alpha virt. eigenvalues -- 0.81911 0.82666 0.82881 0.83186 0.83643 Alpha virt. eigenvalues -- 0.83728 0.84040 0.84418 0.84561 0.85253 Alpha virt. eigenvalues -- 0.85657 0.86162 0.86386 0.86628 0.87015 Alpha virt. eigenvalues -- 0.87440 0.87754 0.88282 0.88816 0.89271 Alpha virt. eigenvalues -- 0.89732 0.89914 0.90103 0.90964 0.91086 Alpha virt. eigenvalues -- 0.91565 0.92049 0.92579 0.92895 0.93455 Alpha virt. eigenvalues -- 0.94473 0.95246 0.95422 0.96176 0.96611 Alpha virt. eigenvalues -- 0.98068 0.98641 0.98834 0.99125 0.99545 Alpha virt. eigenvalues -- 1.00444 1.00860 1.01553 1.02334 1.03489 Alpha virt. eigenvalues -- 1.03722 1.05772 1.05941 1.06645 1.07916 Alpha virt. eigenvalues -- 1.09098 1.09864 1.10701 1.12026 1.12742 Alpha virt. eigenvalues -- 1.14080 1.14593 1.14646 1.15935 1.16337 Alpha virt. eigenvalues -- 1.17139 1.18012 1.18557 1.19847 1.20554 Alpha virt. eigenvalues -- 1.20822 1.21476 1.22760 1.24574 1.25187 Alpha virt. eigenvalues -- 1.26360 1.26598 1.27810 1.28198 1.29447 Alpha virt. eigenvalues -- 1.31223 1.32863 1.33305 1.33894 1.34366 Alpha virt. eigenvalues -- 1.36174 1.36804 1.37861 1.38768 1.40103 Alpha virt. eigenvalues -- 1.40863 1.41219 1.41648 1.42469 1.43260 Alpha virt. eigenvalues -- 1.44483 1.44869 1.45940 1.47121 1.48295 Alpha virt. eigenvalues -- 1.48667 1.49361 1.50078 1.50101 1.50469 Alpha virt. eigenvalues -- 1.50882 1.51619 1.52329 1.52845 1.52994 Alpha virt. eigenvalues -- 1.53299 1.54065 1.54320 1.55011 1.55379 Alpha virt. eigenvalues -- 1.56071 1.57091 1.59088 1.60048 1.62245 Alpha virt. eigenvalues -- 1.64430 1.68320 1.68587 1.69057 1.71497 Alpha virt. eigenvalues -- 1.73227 1.74592 1.76227 1.77843 1.78722 Alpha virt. eigenvalues -- 1.79272 1.80339 1.82297 1.83738 1.83864 Alpha virt. eigenvalues -- 1.84881 1.85431 1.87096 1.87818 1.88036 Alpha virt. eigenvalues -- 1.88568 1.88968 1.89548 1.90276 1.91550 Alpha virt. eigenvalues -- 1.91696 1.92354 1.92998 1.93874 1.94092 Alpha virt. eigenvalues -- 1.94693 1.96649 1.96925 1.99401 1.99856 Alpha virt. eigenvalues -- 2.00416 2.01050 2.01719 2.02768 2.03220 Alpha virt. eigenvalues -- 2.05108 2.05739 2.06483 2.07784 2.09371 Alpha virt. eigenvalues -- 2.10389 2.11920 2.12701 2.14770 2.15511 Alpha virt. eigenvalues -- 2.16664 2.17216 2.17432 2.17860 2.18240 Alpha virt. eigenvalues -- 2.18988 2.19637 2.20008 2.20863 2.21286 Alpha virt. eigenvalues -- 2.21877 2.22393 2.22668 2.23007 2.23135 Alpha virt. eigenvalues -- 2.24844 2.25384 2.25591 2.26110 2.26197 Alpha virt. eigenvalues -- 2.26901 2.28801 2.29269 2.30632 2.31840 Alpha virt. eigenvalues -- 2.32351 2.33188 2.34194 2.34410 2.35349 Alpha virt. eigenvalues -- 2.35716 2.36466 2.37362 2.37785 2.38778 Alpha virt. eigenvalues -- 2.38996 2.39521 2.40667 2.42443 2.44037 Alpha virt. eigenvalues -- 2.45534 2.46755 2.47571 2.49812 2.54123 Alpha virt. eigenvalues -- 2.55213 2.56741 2.58258 2.60073 2.60927 Alpha virt. eigenvalues -- 2.62169 2.62455 2.63535 2.64190 2.65575 Alpha virt. eigenvalues -- 2.67705 2.69816 2.71502 2.73739 2.76038 Alpha virt. eigenvalues -- 2.76380 2.77625 2.77777 2.78537 2.78994 Alpha virt. eigenvalues -- 2.79315 2.79926 2.80282 2.80989 2.81991 Alpha virt. eigenvalues -- 2.82063 2.82910 2.83170 2.83927 2.84925 Alpha virt. eigenvalues -- 2.85459 2.85739 2.86540 2.87468 2.89102 Alpha virt. eigenvalues -- 2.89954 2.91219 2.95568 2.98952 3.01124 Alpha virt. eigenvalues -- 3.09406 3.11041 3.12892 3.15176 3.17125 Alpha virt. eigenvalues -- 3.18077 3.49275 3.53931 3.54644 3.59433 Alpha virt. eigenvalues -- 3.70452 4.01804 4.11567 4.13330 4.13514 Alpha virt. eigenvalues -- 4.13965 4.14840 4.15049 4.15939 4.16286 Alpha virt. eigenvalues -- 4.17707 4.22027 4.23889 4.25291 4.26613 Alpha virt. eigenvalues -- 4.28831 4.31396 4.35392 4.36421 4.38413 Alpha virt. eigenvalues -- 4.40652 4.41648 4.43660 4.44889 4.47131 Alpha virt. eigenvalues -- 4.52649 4.56773 4.66584 4.70851 4.74984 Alpha virt. eigenvalues -- 4.79346 4.79971 4.84921 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 0.961362 2 O -0.630777 3 C 0.068139 4 C -0.458838 5 C 0.624370 6 O -0.478981 7 O -0.446340 8 C -0.026109 9 C -0.455999 10 H 0.154955 11 H 0.160754 12 H 0.148040 13 H 0.154066 14 H 0.147717 15 H 0.192103 16 C 0.113839 17 C -0.128449 18 C -0.140194 19 C -0.116735 20 C -0.138252 21 C -0.154987 22 H 0.172577 23 H 0.113672 24 H 0.111065 25 H 0.114218 26 H 0.111493 27 H 0.147097 28 C -0.030042 29 C -0.193381 30 C -0.123896 31 C -0.121302 32 C -0.124054 33 C -0.190076 34 H 0.163464 35 H 0.137093 36 H 0.137211 37 H 0.143088 38 H 0.185407 39 C -0.048030 40 C -0.099877 41 C -0.127943 42 C -0.131130 43 C -0.108746 44 C -0.193014 45 H 0.107333 46 H 0.111240 47 H 0.115665 48 H 0.113942 49 H 0.117047 50 C -0.032156 51 C -0.186703 52 C -0.108194 53 C -0.135754 54 C -0.112900 55 C -0.190157 56 H 0.125745 57 H 0.118121 58 H 0.120723 59 H 0.124099 60 H 0.117366 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.961362 2 O -0.630777 3 C 0.215236 4 C -0.266735 5 C 0.624370 6 O -0.478981 7 O -0.446340 8 C 0.275674 9 C 0.007751 16 C 0.113839 17 C -0.016956 18 C -0.025975 19 C -0.005669 20 C -0.024579 21 C 0.017590 28 C -0.030042 29 C -0.007973 30 C 0.019192 31 C 0.015910 32 C 0.013039 33 C -0.026613 39 C -0.048030 40 C 0.017170 41 C -0.014001 42 C -0.015464 43 C 0.002494 44 C -0.085681 50 C -0.032156 51 C -0.069337 52 C 0.015905 53 C -0.015031 54 C 0.005221 55 C -0.064412 Electronic spatial extent (au): = 12096.5382 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0757 Y= -2.3275 Z= 1.8370 Tot= 3.6194 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.6098 YY= -193.2878 ZZ= -176.4979 XY= 2.9967 XZ= 4.6759 YZ= -0.4343 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.1446 YY= -3.8226 ZZ= 12.9672 XY= 2.9967 XZ= 4.6759 YZ= -0.4343 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5641 YYY= -50.9246 ZZZ= 24.2846 XYY= -19.4582 XXY= -28.3496 XXZ= 7.9772 XZZ= -1.0369 YZZ= -3.8378 YYZ= 1.6278 XYZ= 3.9231 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7059.9009 YYYY= -5431.3668 ZZZZ= -3029.3025 XXXY= 78.5559 XXXZ= 98.1479 YYYX= 8.7768 YYYZ= 5.7155 ZZZX= 34.3875 ZZZY= 1.3805 XXYY= -2279.1437 XXZZ= -1716.8529 YYZZ= -1516.3407 XXYZ= 23.3906 YYXZ= 7.5527 ZZXY= -56.5182 N-N= 3.758924889535D+03 E-N=-1.146015972361D+04 KE= 1.677590473679D+03 Calling FoFJK, ICntrl= 2127 FMM=T 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 15 0.003190529 0.046823103 0.027717406 2 8 0.045020536 -0.000795513 0.005882043 3 6 -0.044986785 -0.014508149 -0.008953594 4 6 0.057252576 -0.007000259 0.014849497 5 6 0.004280144 0.013834331 0.001747200 6 8 0.002643911 -0.005092720 -0.005580883 7 8 -0.007281986 0.004705043 0.010370468 8 6 0.020421849 -0.014074727 -0.012523345 9 6 -0.003002832 0.004844038 -0.007951245 10 1 0.010056648 0.002222511 0.007396051 11 1 -0.003225207 -0.012527049 0.000031272 12 1 -0.008829547 0.002804460 0.008392367 13 1 -0.014122466 -0.004103969 -0.003839647 14 1 0.007299770 0.011473028 0.003102586 15 1 -0.009949403 -0.012196701 -0.007751164 16 6 0.004604903 0.046868769 -0.019928005 17 6 0.052758476 0.039536009 -0.002818207 18 6 0.065078894 -0.016450140 0.024969043 19 6 0.004144402 -0.064198149 0.032287545 20 6 -0.048375033 -0.043994500 0.009626597 21 6 -0.066368819 0.007049694 -0.020185805 22 1 0.015127319 -0.005512352 0.007691399 23 1 0.007475492 0.006495085 -0.000951017 24 1 0.000054608 0.007985976 -0.003943338 25 1 -0.008192053 0.002645423 -0.003297143 26 1 -0.007041777 -0.007396676 0.000289251 27 1 -0.004529302 -0.007115287 -0.008504243 28 6 0.012106572 0.058191752 0.024111618 29 6 0.063190719 0.003154558 0.048135653 30 6 0.034469885 -0.057826120 0.016510376 31 6 -0.020250229 -0.062622919 -0.020668133 32 6 -0.053437101 -0.001198037 -0.045794029 33 6 -0.040773772 0.061118627 -0.029221554 34 1 0.001956753 -0.009713749 0.003394421 35 1 0.008535304 0.001168922 0.005708692 36 1 0.003331645 0.008430558 0.004507543 37 1 -0.004053395 0.010075984 -0.000761717 38 1 -0.009175690 -0.001903393 -0.004578997 39 6 0.001681349 -0.033885495 -0.032411004 40 6 0.052120191 0.050358893 0.013013709 41 6 0.012485178 0.051766703 0.040819457 42 6 -0.059281459 0.015034645 0.037422425 43 6 -0.066428232 -0.023238743 -0.006184032 44 6 -0.012326376 -0.043880059 -0.050728296 45 1 0.004288427 0.002001678 0.005463031 46 1 0.009751800 0.003879518 0.000328068 47 1 0.008192208 -0.003390077 -0.004951162 48 1 0.000384379 -0.006882812 -0.007228151 49 1 -0.010576118 -0.002838148 0.000344309 50 6 -0.015259761 -0.051218725 0.007733794 51 6 0.004834884 0.024727316 0.066792456 52 6 0.005471710 0.065104620 0.016624904 53 6 0.000343028 0.048387745 -0.056078619 54 6 0.002332414 -0.017137780 -0.067416876 55 6 -0.000123071 -0.063727277 -0.020442488 56 1 -0.001838123 0.009510704 0.000830076 57 1 -0.000320054 0.002625539 0.008683901 58 1 -0.001040819 -0.006408748 0.006928320 59 1 -0.000307713 -0.009357372 -0.002144760 60 1 -0.003789378 -0.002629589 -0.006868024 ------------------------------------------------------------------- Cartesian Forces: Max 0.067416876 RMS 0.026637183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074350085 RMS 0.018610085 Search for a local minimum. Step number 1 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00310 0.00396 0.00420 0.00443 0.00465 Eigenvalues --- 0.00538 0.00772 0.00936 0.01477 0.01705 Eigenvalues --- 0.01727 0.01971 0.02007 0.02173 0.02212 Eigenvalues --- 0.02805 0.02818 0.02825 0.02828 0.02832 Eigenvalues --- 0.02833 0.02835 0.02841 0.02843 0.02844 Eigenvalues --- 0.02846 0.02849 0.02851 0.02852 0.02853 Eigenvalues --- 0.02853 0.02857 0.02857 0.02859 0.02860 Eigenvalues --- 0.02862 0.02864 0.02866 0.02867 0.02868 Eigenvalues --- 0.02870 0.02871 0.02872 0.02873 0.02875 Eigenvalues --- 0.02876 0.02879 0.03253 0.03370 0.03643 Eigenvalues --- 0.04725 0.04816 0.05229 0.05396 0.05502 Eigenvalues --- 0.05626 0.05822 0.06689 0.09056 0.10386 Eigenvalues --- 0.11200 0.11298 0.12179 0.13070 0.13708 Eigenvalues --- 0.13952 0.15991 0.15991 0.15994 0.15995 Eigenvalues --- 0.15996 0.15997 0.15997 0.15997 0.15998 Eigenvalues --- 0.15998 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 0.17529 Eigenvalues --- 0.20951 0.21978 0.21991 0.21993 0.21995 Eigenvalues --- 0.21998 0.21999 0.21999 0.22000 0.22057 Eigenvalues --- 0.22141 0.22255 0.22357 0.22540 0.22957 Eigenvalues --- 0.23330 0.23376 0.23468 0.24695 0.24735 Eigenvalues --- 0.24818 0.24961 0.24983 0.25000 0.25000 Eigenvalues --- 0.27605 0.29017 0.29988 0.30638 0.31682 Eigenvalues --- 0.31763 0.32007 0.32026 0.32044 0.32071 Eigenvalues --- 0.32170 0.32428 0.33084 0.33170 0.33189 Eigenvalues --- 0.33222 0.33235 0.33240 0.33245 0.33247 Eigenvalues --- 0.33275 0.33281 0.33294 0.33305 0.33306 Eigenvalues --- 0.33316 0.33443 0.33560 0.33593 0.33705 Eigenvalues --- 0.33827 0.34273 0.43036 0.49715 0.49849 Eigenvalues --- 0.50085 0.50120 0.50174 0.50226 0.50340 Eigenvalues --- 0.50414 0.52217 0.55954 0.56345 0.56350 Eigenvalues --- 0.56378 0.56509 0.56558 0.56564 0.56597 Eigenvalues --- 0.56603 0.56629 0.56770 0.56959 0.56969 Eigenvalues --- 0.57045 0.57051 0.57080 1.00096 RFO step: Lambda=-1.96249163D-01 EMin= 3.10283856D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.561 Iteration 1 RMS(Cart)= 0.10429910 RMS(Int)= 0.00097285 Iteration 2 RMS(Cart)= 0.00273549 RMS(Int)= 0.00013988 Iteration 3 RMS(Cart)= 0.00000395 RMS(Int)= 0.00013987 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39340 0.00793 0.00000 0.01253 0.01261 3.40601 R2 3.51458 0.03471 0.00000 0.05014 0.05024 3.56481 R3 3.50144 -0.00783 0.00000 -0.01047 -0.01047 3.49097 R4 3.50786 0.05361 0.00000 0.07205 0.07205 3.57991 R5 3.50448 0.02992 0.00000 0.04011 0.04011 3.54459 R6 2.84038 -0.01119 0.00000 -0.01520 -0.01529 2.82509 R7 2.90706 0.01044 0.00000 0.00875 0.00863 2.91569 R8 2.83367 0.03726 0.00000 0.04018 0.04018 2.87385 R9 2.10533 -0.01162 0.00000 -0.01259 -0.01259 2.09274 R10 2.86709 0.00290 0.00000 0.00324 0.00324 2.87033 R11 2.10831 -0.01388 0.00000 -0.01509 -0.01509 2.09322 R12 2.28600 0.00262 0.00000 0.00123 0.00123 2.28723 R13 2.57692 -0.00590 0.00000 -0.00461 -0.00461 2.57231 R14 2.67625 0.01329 0.00000 0.01191 0.01191 2.68815 R15 2.89968 -0.00860 0.00000 -0.00993 -0.00993 2.88976 R16 2.11430 -0.01442 0.00000 -0.01577 -0.01577 2.09853 R17 2.11280 -0.01329 0.00000 -0.01452 -0.01452 2.09828 R18 2.10763 -0.01261 0.00000 -0.01370 -0.01370 2.09393 R19 2.10796 -0.01284 0.00000 -0.01395 -0.01395 2.09400 R20 2.10713 -0.01218 0.00000 -0.01323 -0.01323 2.09390 R21 2.54035 0.06564 0.00000 0.04870 0.04872 2.58907 R22 2.53876 0.06981 0.00000 0.05186 0.05189 2.59065 R23 2.53567 0.05842 0.00000 0.04270 0.04269 2.57837 R24 2.08623 -0.01010 0.00000 -0.01072 -0.01072 2.07551 R25 2.53525 0.05812 0.00000 0.04232 0.04229 2.57754 R26 2.08538 -0.00922 0.00000 -0.00978 -0.00978 2.07560 R27 2.53752 0.05707 0.00000 0.04190 0.04188 2.57940 R28 2.08500 -0.00885 0.00000 -0.00939 -0.00939 2.07562 R29 2.53330 0.06546 0.00000 0.04811 0.04812 2.58142 R30 2.08720 -0.00993 0.00000 -0.01055 -0.01055 2.07665 R31 2.08663 -0.01774 0.00000 -0.01884 -0.01884 2.06778 R32 2.54078 0.06374 0.00000 0.04723 0.04723 2.58801 R33 2.53784 0.06921 0.00000 0.05123 0.05124 2.58908 R34 2.53926 0.05642 0.00000 0.04149 0.04148 2.58074 R35 2.08022 -0.01016 0.00000 -0.01072 -0.01072 2.06951 R36 2.53702 0.06044 0.00000 0.04426 0.04425 2.58127 R37 2.08642 -0.01054 0.00000 -0.01119 -0.01119 2.07522 R38 2.53135 0.06445 0.00000 0.04696 0.04696 2.57832 R39 2.08571 -0.01003 0.00000 -0.01064 -0.01064 2.07507 R40 2.53618 0.05748 0.00000 0.04242 0.04242 2.57861 R41 2.08620 -0.01030 0.00000 -0.01093 -0.01093 2.07527 R42 2.08281 -0.01007 0.00000 -0.01065 -0.01065 2.07216 R43 2.54483 0.07435 0.00000 0.05549 0.05551 2.60035 R44 2.54400 0.06377 0.00000 0.04751 0.04753 2.59153 R45 2.53641 0.05479 0.00000 0.04033 0.04034 2.57675 R46 2.07831 -0.01053 0.00000 -0.01108 -0.01108 2.06722 R47 2.53239 0.06341 0.00000 0.04626 0.04624 2.57862 R48 2.08632 -0.00986 0.00000 -0.01047 -0.01047 2.07586 R49 2.53315 0.05502 0.00000 0.04013 0.04010 2.57325 R50 2.08754 -0.01011 0.00000 -0.01074 -0.01074 2.07680 R51 2.53827 0.06327 0.00000 0.04662 0.04662 2.58489 R52 2.08904 -0.01041 0.00000 -0.01109 -0.01109 2.07795 R53 2.06872 -0.00590 0.00000 -0.00615 -0.00615 2.06258 R54 2.53924 0.06444 0.00000 0.04769 0.04770 2.58694 R55 2.54182 0.06793 0.00000 0.05054 0.05055 2.59237 R56 2.53511 0.06110 0.00000 0.04478 0.04478 2.57989 R57 2.07623 -0.00760 0.00000 -0.00798 -0.00798 2.06825 R58 2.53251 0.06197 0.00000 0.04512 0.04511 2.57762 R59 2.08519 -0.00960 0.00000 -0.01019 -0.01019 2.07500 R60 2.53516 0.05816 0.00000 0.04257 0.04256 2.57772 R61 2.08561 -0.00946 0.00000 -0.01003 -0.01003 2.07558 R62 2.53291 0.06404 0.00000 0.04689 0.04690 2.57981 R63 2.08518 -0.00908 0.00000 -0.00962 -0.00962 2.07555 R64 2.08079 -0.00947 0.00000 -0.00999 -0.00999 2.07080 A1 1.27614 -0.00997 0.00000 -0.01557 -0.01575 1.26040 A2 2.00258 -0.00987 0.00000 -0.01623 -0.01625 1.98633 A3 1.29139 0.03473 0.00000 0.05958 0.05949 1.35088 A4 2.34182 0.02216 0.00000 0.03975 0.03968 2.38150 A5 1.95379 -0.01162 0.00000 -0.02164 -0.02160 1.93219 A6 2.31592 0.03091 0.00000 0.05470 0.05484 2.37076 A7 1.53949 0.02046 0.00000 0.03284 0.03265 1.57214 A8 1.96022 -0.01800 0.00000 -0.03031 -0.03045 1.92977 A9 1.93781 -0.01264 0.00000 -0.02426 -0.02430 1.91350 A10 1.58946 -0.00712 0.00000 -0.00903 -0.01043 1.57902 A11 1.73267 0.01460 0.00000 0.01978 0.02008 1.75276 A12 1.59633 -0.00069 0.00000 -0.00035 -0.00069 1.59564 A13 1.78822 0.02083 0.00000 0.04492 0.04503 1.83324 A14 1.93871 -0.00688 0.00000 -0.01440 -0.01440 1.92431 A15 2.13054 0.00066 0.00000 0.00385 0.00355 2.13409 A16 1.99409 -0.00121 0.00000 -0.00735 -0.00753 1.98656 A17 1.95697 -0.00821 0.00000 -0.01639 -0.01639 1.94057 A18 1.66326 -0.00329 0.00000 -0.00325 -0.00308 1.66017 A19 2.05560 0.01602 0.00000 0.02369 0.02357 2.07917 A20 1.94902 -0.01319 0.00000 -0.02413 -0.02396 1.92506 A21 2.08533 -0.00827 0.00000 -0.01190 -0.01188 2.07345 A22 1.84919 0.00963 0.00000 0.01700 0.01687 1.86606 A23 1.85131 -0.00213 0.00000 -0.00328 -0.00311 1.84820 A24 2.20346 0.00666 0.00000 0.00844 0.00843 2.21189 A25 1.91810 0.00282 0.00000 0.00360 0.00359 1.92170 A26 2.16070 -0.00936 0.00000 -0.01172 -0.01173 2.14896 A27 2.04106 -0.00308 0.00000 -0.00387 -0.00387 2.03719 A28 1.90443 -0.00538 0.00000 -0.00687 -0.00685 1.89758 A29 1.92045 -0.00054 0.00000 -0.00166 -0.00164 1.91881 A30 1.89620 0.00258 0.00000 0.00376 0.00377 1.89997 A31 1.90513 0.00555 0.00000 0.00894 0.00894 1.91407 A32 1.92838 0.00164 0.00000 0.00249 0.00249 1.93087 A33 1.90927 -0.00389 0.00000 -0.00674 -0.00675 1.90252 A34 1.94415 0.00074 0.00000 0.00119 0.00119 1.94534 A35 1.94457 -0.00148 0.00000 -0.00241 -0.00241 1.94216 A36 1.93364 -0.00353 0.00000 -0.00550 -0.00550 1.92814 A37 1.88733 0.00018 0.00000 0.00017 0.00017 1.88750 A38 1.87652 0.00176 0.00000 0.00293 0.00293 1.87945 A39 1.87467 0.00257 0.00000 0.00401 0.00400 1.87867 A40 2.13472 -0.02507 0.00000 -0.03190 -0.03192 2.10280 A41 2.06257 0.03820 0.00000 0.04775 0.04773 2.11030 A42 2.08453 -0.01316 0.00000 -0.01594 -0.01589 2.06864 A43 2.09405 0.01009 0.00000 0.01330 0.01332 2.10737 A44 2.08775 -0.00403 0.00000 -0.00505 -0.00506 2.08269 A45 2.10139 -0.00606 0.00000 -0.00825 -0.00826 2.09313 A46 2.09949 0.00001 0.00000 -0.00117 -0.00120 2.09830 A47 2.09100 -0.00013 0.00000 0.00039 0.00040 2.09141 A48 2.09269 0.00012 0.00000 0.00078 0.00079 2.09348 A49 2.09278 -0.00305 0.00000 -0.00516 -0.00521 2.08757 A50 2.09930 0.00050 0.00000 0.00097 0.00099 2.10029 A51 2.09099 0.00255 0.00000 0.00420 0.00422 2.09521 A52 2.08875 0.00481 0.00000 0.00642 0.00641 2.09516 A53 2.09568 -0.00189 0.00000 -0.00240 -0.00239 2.09328 A54 2.09874 -0.00291 0.00000 -0.00401 -0.00401 2.09473 A55 2.10578 0.00132 0.00000 0.00258 0.00261 2.10839 A56 2.08904 0.00070 0.00000 0.00086 0.00084 2.08987 A57 2.08836 -0.00202 0.00000 -0.00343 -0.00345 2.08492 A58 2.15541 -0.01159 0.00000 -0.01487 -0.01488 2.14052 A59 2.06576 0.00634 0.00000 0.00782 0.00782 2.07358 A60 2.05316 0.00546 0.00000 0.00763 0.00764 2.06080 A61 2.11163 -0.00310 0.00000 -0.00429 -0.00429 2.10734 A62 2.09680 0.00279 0.00000 0.00410 0.00411 2.10090 A63 2.07455 0.00032 0.00000 0.00021 0.00022 2.07477 A64 2.10200 0.00022 0.00000 -0.00032 -0.00034 2.10167 A65 2.09996 -0.00286 0.00000 -0.00417 -0.00417 2.09579 A66 2.08121 0.00265 0.00000 0.00450 0.00451 2.08571 A67 2.07968 0.00329 0.00000 0.00403 0.00402 2.08370 A68 2.10897 -0.00277 0.00000 -0.00378 -0.00377 2.10519 A69 2.09428 -0.00051 0.00000 -0.00022 -0.00022 2.09406 A70 2.09013 0.00033 0.00000 0.00074 0.00074 2.09086 A71 2.10143 0.00039 0.00000 0.00051 0.00051 2.10194 A72 2.09114 -0.00069 0.00000 -0.00117 -0.00117 2.08997 A73 2.12598 -0.00600 0.00000 -0.00729 -0.00728 2.11870 A74 2.07691 0.00553 0.00000 0.00763 0.00762 2.08453 A75 2.08028 0.00046 0.00000 -0.00035 -0.00036 2.07992 A76 2.02550 0.02229 0.00000 0.03064 0.03063 2.05613 A77 2.15387 -0.01205 0.00000 -0.01464 -0.01485 2.13902 A78 2.02637 -0.00676 0.00000 -0.00696 -0.00699 2.01938 A79 2.14029 -0.00003 0.00000 -0.00016 -0.00012 2.14017 A80 2.08997 0.00315 0.00000 0.00502 0.00499 2.09496 A81 2.05280 -0.00311 0.00000 -0.00482 -0.00484 2.04796 A82 2.09217 0.00326 0.00000 0.00400 0.00399 2.09616 A83 2.09831 -0.00333 0.00000 -0.00469 -0.00469 2.09362 A84 2.09255 0.00006 0.00000 0.00067 0.00068 2.09323 A85 2.07508 -0.00038 0.00000 -0.00121 -0.00125 2.07383 A86 2.10559 0.00007 0.00000 0.00041 0.00043 2.10602 A87 2.10250 0.00032 0.00000 0.00080 0.00082 2.10333 A88 2.09825 0.00011 0.00000 -0.00047 -0.00048 2.09777 A89 2.08797 0.00133 0.00000 0.00243 0.00243 2.09040 A90 2.09692 -0.00145 0.00000 -0.00196 -0.00195 2.09496 A91 2.13350 0.00382 0.00000 0.00486 0.00490 2.13840 A92 2.12561 -0.00456 0.00000 -0.00660 -0.00662 2.11899 A93 2.02407 0.00074 0.00000 0.00174 0.00172 2.02579 A94 2.15058 -0.00807 0.00000 -0.01035 -0.01036 2.14022 A95 2.06983 0.01320 0.00000 0.01652 0.01651 2.08634 A96 2.05669 -0.00499 0.00000 -0.00582 -0.00580 2.05088 A97 2.11683 0.00098 0.00000 0.00133 0.00134 2.11817 A98 2.11191 -0.00081 0.00000 -0.00119 -0.00119 2.11072 A99 2.05405 -0.00017 0.00000 -0.00016 -0.00016 2.05389 A100 2.09289 0.00318 0.00000 0.00381 0.00380 2.09670 A101 2.08937 -0.00168 0.00000 -0.00204 -0.00203 2.08733 A102 2.10069 -0.00149 0.00000 -0.00174 -0.00173 2.09896 A103 2.08826 -0.00195 0.00000 -0.00320 -0.00322 2.08504 A104 2.09694 0.00098 0.00000 0.00161 0.00162 2.09856 A105 2.09756 0.00099 0.00000 0.00163 0.00164 2.09920 A106 2.09014 0.00122 0.00000 0.00149 0.00148 2.09162 A107 2.09603 -0.00051 0.00000 -0.00059 -0.00059 2.09544 A108 2.09700 -0.00071 0.00000 -0.00090 -0.00090 2.09611 A109 2.11964 0.00164 0.00000 0.00257 0.00258 2.12222 A110 2.08963 0.00065 0.00000 0.00104 0.00103 2.09067 A111 2.07362 -0.00229 0.00000 -0.00361 -0.00362 2.07001 D1 -0.11550 0.00210 0.00000 0.00197 0.00174 -0.11375 D2 1.74969 -0.01299 0.00000 -0.02535 -0.02513 1.72455 D3 -2.65519 -0.01786 0.00000 -0.03317 -0.03335 -2.68855 D4 -1.33885 -0.00324 0.00000 -0.00428 -0.00369 -1.34254 D5 0.11183 -0.00318 0.00000 -0.00324 -0.00302 0.10881 D6 2.33548 -0.00756 0.00000 -0.00812 -0.00780 2.32767 D7 -1.79932 -0.00915 0.00000 -0.01474 -0.01453 -1.81385 D8 -1.81571 0.00873 0.00000 0.01565 0.01534 -1.80036 D9 0.40794 0.00435 0.00000 0.01078 0.01056 0.41850 D10 2.55632 0.00277 0.00000 0.00416 0.00384 2.56016 D11 0.94560 0.00720 0.00000 0.01482 0.01444 0.96003 D12 -3.11395 0.00282 0.00000 0.00995 0.00966 -3.10429 D13 -0.96556 0.00123 0.00000 0.00332 0.00293 -0.96263 D14 2.51290 0.01532 0.00000 0.03093 0.03112 2.54402 D15 -1.54664 0.01094 0.00000 0.02606 0.02634 -1.52030 D16 0.60175 0.00936 0.00000 0.01944 0.01961 0.62136 D17 -0.84014 0.01396 0.00000 0.02513 0.02478 -0.81537 D18 2.15530 0.01623 0.00000 0.03066 0.03029 2.18559 D19 0.57088 -0.00547 0.00000 -0.00690 -0.00674 0.56414 D20 -2.71686 -0.00321 0.00000 -0.00136 -0.00123 -2.71809 D21 -2.27135 -0.01537 0.00000 -0.02567 -0.02558 -2.29693 D22 0.72409 -0.01310 0.00000 -0.02013 -0.02007 0.70402 D23 2.26069 0.00755 0.00000 0.01090 0.01106 2.27175 D24 -1.02705 0.00981 0.00000 0.01643 0.01657 -1.01048 D25 0.81440 0.00989 0.00000 0.02524 0.02599 0.84039 D26 -1.89755 0.00174 0.00000 0.00230 0.00299 -1.89457 D27 -0.01443 0.01378 0.00000 0.03115 0.03089 0.01647 D28 -2.72638 0.00563 0.00000 0.00822 0.00789 -2.71849 D29 2.74583 0.01332 0.00000 0.03181 0.03140 2.77723 D30 0.03387 0.00518 0.00000 0.00887 0.00840 0.04227 D31 -1.55984 -0.00734 0.00000 -0.00494 -0.00489 -1.56473 D32 2.01138 -0.01549 0.00000 -0.02787 -0.02789 1.98350 D33 -0.21145 -0.01060 0.00000 -0.01861 -0.01868 -0.23013 D34 3.05121 -0.01165 0.00000 -0.02179 -0.02187 3.02934 D35 -1.33161 -0.00701 0.00000 -0.01139 -0.01160 -1.34321 D36 1.93106 -0.00807 0.00000 -0.01458 -0.01479 1.91626 D37 2.98176 -0.00112 0.00000 0.00180 0.00206 2.98382 D38 -0.03876 -0.00218 0.00000 -0.00138 -0.00113 -0.03989 D39 0.98413 0.02402 0.00000 0.04344 0.04347 1.02760 D40 -2.03639 0.02296 0.00000 0.04026 0.04028 -1.99611 D41 0.13376 -0.00200 0.00000 -0.00141 -0.00119 0.13257 D42 -2.01892 -0.00616 0.00000 -0.01322 -0.01340 -2.03231 D43 2.17156 -0.00516 0.00000 -0.01282 -0.01280 2.15876 D44 -0.12797 0.00323 0.00000 0.00316 0.00294 -0.12504 D45 -2.32991 -0.01013 0.00000 -0.01801 -0.01815 -2.34806 D46 1.86770 -0.00977 0.00000 -0.01977 -0.01990 1.84780 D47 1.71689 0.02786 0.00000 0.05751 0.05739 1.77428 D48 -0.48505 0.01450 0.00000 0.03633 0.03631 -0.44875 D49 -2.57062 0.01486 0.00000 0.03457 0.03456 -2.53606 D50 -2.11697 0.01155 0.00000 0.02114 0.02103 -2.09594 D51 1.96427 -0.00181 0.00000 -0.00003 -0.00006 1.96421 D52 -0.12130 -0.00144 0.00000 -0.00179 -0.00181 -0.12311 D53 -3.04411 0.00460 0.00000 0.01010 0.01028 -3.03383 D54 0.04118 0.00357 0.00000 0.00783 0.00798 0.04916 D55 1.49818 -0.00882 0.00000 -0.02102 -0.02106 1.47712 D56 -1.69972 -0.00985 0.00000 -0.02329 -0.02337 -1.72309 D57 -0.96416 0.00480 0.00000 0.01168 0.01159 -0.95256 D58 2.12113 0.00377 0.00000 0.00941 0.00929 2.13042 D59 -2.03274 -0.00166 0.00000 -0.00323 -0.00317 -2.03591 D60 1.15383 -0.00430 0.00000 -0.01060 -0.01057 1.14326 D61 -0.03108 0.00055 0.00000 0.00264 0.00266 -0.02843 D62 -3.12770 -0.00208 0.00000 -0.00473 -0.00474 -3.13244 D63 2.05341 0.00616 0.00000 0.01468 0.01464 2.06806 D64 -1.04320 0.00352 0.00000 0.00731 0.00725 -1.03595 D65 3.08341 0.00251 0.00000 0.00642 0.00638 3.08978 D66 -0.01454 -0.00054 0.00000 -0.00135 -0.00131 -0.01584 D67 -2.97117 -0.00107 0.00000 -0.00185 -0.00186 -2.97303 D68 -0.88134 0.00208 0.00000 0.00386 0.00387 -0.87748 D69 1.20848 -0.00140 0.00000 -0.00305 -0.00305 1.20543 D70 -1.13229 -0.00003 0.00000 0.00021 0.00020 -1.13209 D71 0.97687 -0.00031 0.00000 -0.00041 -0.00042 0.97645 D72 3.06286 -0.00039 0.00000 -0.00060 -0.00060 3.06225 D73 3.05162 0.00053 0.00000 0.00098 0.00098 3.05261 D74 -1.12240 0.00025 0.00000 0.00036 0.00036 -1.12204 D75 0.96358 0.00017 0.00000 0.00017 0.00018 0.96376 D76 0.95140 0.00079 0.00000 0.00206 0.00206 0.95345 D77 3.06056 0.00051 0.00000 0.00144 0.00144 3.06199 D78 -1.13664 0.00042 0.00000 0.00125 0.00125 -1.13539 D79 3.13011 0.00005 0.00000 -0.00129 -0.00123 3.12889 D80 -0.01275 -0.00035 0.00000 -0.00199 -0.00193 -0.01468 D81 0.04551 -0.00050 0.00000 -0.00097 -0.00098 0.04453 D82 -3.09736 -0.00089 0.00000 -0.00166 -0.00168 -3.09904 D83 -3.12746 0.00181 0.00000 0.00349 0.00353 -3.12393 D84 0.01774 0.00062 0.00000 0.00070 0.00073 0.01847 D85 -0.04050 0.00035 0.00000 0.00067 0.00068 -0.03983 D86 3.10469 -0.00085 0.00000 -0.00211 -0.00212 3.10257 D87 -0.01728 0.00017 0.00000 0.00036 0.00038 -0.01690 D88 3.12642 -0.00000 0.00000 0.00013 0.00013 3.12656 D89 3.12560 0.00057 0.00000 0.00105 0.00108 3.12668 D90 -0.01388 0.00040 0.00000 0.00082 0.00083 -0.01305 D91 -0.01657 0.00001 0.00000 0.00025 0.00025 -0.01632 D92 -3.14153 -0.00003 0.00000 0.00006 0.00006 -3.14147 D93 3.12291 0.00018 0.00000 0.00048 0.00049 3.12340 D94 -0.00204 0.00014 0.00000 0.00029 0.00030 -0.00174 D95 0.02173 -0.00033 0.00000 -0.00074 -0.00075 0.02097 D96 -3.12643 0.00050 0.00000 0.00104 0.00103 -3.12540 D97 -3.13642 -0.00031 0.00000 -0.00059 -0.00059 -3.13701 D98 -0.00139 0.00052 0.00000 0.00119 0.00119 -0.00020 D99 0.00691 0.00036 0.00000 0.00054 0.00054 0.00745 D100 -3.13828 0.00156 0.00000 0.00333 0.00334 -3.13495 D101 -3.12810 -0.00048 0.00000 -0.00125 -0.00126 -3.12936 D102 0.00989 0.00072 0.00000 0.00154 0.00154 0.01143 D103 2.97088 0.00278 0.00000 0.00646 0.00644 2.97732 D104 -0.19253 0.00333 0.00000 0.00802 0.00800 -0.18453 D105 -0.02554 0.00044 0.00000 0.00093 0.00094 -0.02461 D106 3.09423 0.00099 0.00000 0.00249 0.00250 3.09672 D107 -2.91825 -0.00309 0.00000 -0.00889 -0.00893 -2.92718 D108 0.22770 -0.00129 0.00000 -0.00444 -0.00447 0.22322 D109 0.08582 -0.00241 0.00000 -0.00560 -0.00559 0.08023 D110 -3.05141 -0.00061 0.00000 -0.00115 -0.00113 -3.05255 D111 -0.04001 0.00106 0.00000 0.00265 0.00265 -0.03737 D112 3.10837 0.00076 0.00000 0.00188 0.00188 3.11024 D113 3.12313 0.00049 0.00000 0.00106 0.00106 3.12419 D114 -0.01167 0.00018 0.00000 0.00029 0.00029 -0.01139 D115 0.04675 -0.00073 0.00000 -0.00184 -0.00184 0.04490 D116 -3.11941 -0.00011 0.00000 -0.00049 -0.00050 -3.11991 D117 -3.10157 -0.00045 0.00000 -0.00111 -0.00111 -3.10267 D118 0.01547 0.00017 0.00000 0.00024 0.00023 0.01570 D119 0.01200 -0.00079 0.00000 -0.00225 -0.00227 0.00973 D120 3.11984 0.00040 0.00000 0.00057 0.00055 3.12039 D121 -3.10524 -0.00137 0.00000 -0.00354 -0.00355 -3.10879 D122 0.00260 -0.00018 0.00000 -0.00072 -0.00073 0.00187 D123 -0.08014 0.00286 0.00000 0.00661 0.00658 -0.07356 D124 3.05709 0.00107 0.00000 0.00216 0.00215 3.05924 D125 3.09500 0.00166 0.00000 0.00377 0.00375 3.09875 D126 -0.05095 -0.00014 0.00000 -0.00067 -0.00068 -0.05163 D127 -2.77920 -0.00406 0.00000 -0.01455 -0.01477 -2.79397 D128 0.34525 -0.00340 0.00000 -0.01201 -0.01218 0.33306 D129 -0.03521 0.00146 0.00000 0.00385 0.00385 -0.03136 D130 3.08924 0.00212 0.00000 0.00639 0.00644 3.09568 D131 2.71922 0.01248 0.00000 0.02645 0.02620 2.74542 D132 -0.42131 0.01170 0.00000 0.02542 0.02521 -0.39610 D133 0.00746 -0.00219 0.00000 -0.00493 -0.00489 0.00257 D134 -3.13307 -0.00297 0.00000 -0.00596 -0.00588 -3.13895 D135 0.03600 0.00053 0.00000 0.00050 0.00046 0.03646 D136 -3.12468 -0.00019 0.00000 -0.00049 -0.00049 -3.12517 D137 -3.08880 -0.00018 0.00000 -0.00207 -0.00215 -3.09095 D138 0.03371 -0.00090 0.00000 -0.00306 -0.00310 0.03061 D139 -0.00744 -0.00167 0.00000 -0.00373 -0.00371 -0.01115 D140 3.12874 -0.00091 0.00000 -0.00184 -0.00181 3.12692 D141 -3.13002 -0.00091 0.00000 -0.00268 -0.00270 -3.13271 D142 0.00616 -0.00015 0.00000 -0.00079 -0.00080 0.00536 D143 -0.01927 0.00088 0.00000 0.00261 0.00263 -0.01664 D144 3.13235 0.00136 0.00000 0.00298 0.00296 3.13531 D145 3.12772 0.00012 0.00000 0.00072 0.00074 3.12847 D146 -0.00384 0.00060 0.00000 0.00109 0.00107 -0.00277 D147 0.01942 0.00105 0.00000 0.00181 0.00177 0.02119 D148 -3.12318 0.00179 0.00000 0.00279 0.00270 -3.12047 D149 -3.13226 0.00058 0.00000 0.00147 0.00147 -3.13079 D150 0.00833 0.00132 0.00000 0.00244 0.00240 0.01073 D151 -2.95514 -0.00378 0.00000 -0.00852 -0.00849 -2.96363 D152 0.21740 -0.00358 0.00000 -0.00813 -0.00811 0.20929 D153 0.06624 -0.00155 0.00000 -0.00390 -0.00390 0.06235 D154 -3.04441 -0.00134 0.00000 -0.00351 -0.00352 -3.04792 D155 2.97621 0.00170 0.00000 0.00506 0.00509 2.98130 D156 -0.19156 0.00178 0.00000 0.00507 0.00509 -0.18647 D157 -0.05087 0.00101 0.00000 0.00248 0.00248 -0.04838 D158 3.06455 0.00108 0.00000 0.00249 0.00248 3.06703 D159 -0.03345 0.00100 0.00000 0.00279 0.00280 -0.03065 D160 3.13117 0.00032 0.00000 0.00092 0.00092 3.13209 D161 3.07819 0.00079 0.00000 0.00240 0.00241 3.08060 D162 -0.04038 0.00012 0.00000 0.00053 0.00054 -0.03984 D163 -0.01666 -0.00022 0.00000 -0.00054 -0.00053 -0.01719 D164 -3.12713 -0.00083 0.00000 -0.00214 -0.00215 -3.12927 D165 3.10176 0.00045 0.00000 0.00134 0.00135 3.10310 D166 -0.00871 -0.00016 0.00000 -0.00027 -0.00026 -0.00898 D167 0.03175 -0.00028 0.00000 -0.00082 -0.00082 0.03092 D168 -3.10326 -0.00042 0.00000 -0.00106 -0.00106 -3.10433 D169 -3.14098 0.00033 0.00000 0.00079 0.00079 -3.14019 D170 0.00719 0.00019 0.00000 0.00055 0.00055 0.00774 D171 0.00265 -0.00007 0.00000 -0.00013 -0.00013 0.00252 D172 -3.11300 -0.00019 0.00000 -0.00020 -0.00020 -3.11320 D173 3.13766 0.00007 0.00000 0.00011 0.00011 3.13776 D174 0.02201 -0.00004 0.00000 0.00004 0.00004 0.02205 Item Value Threshold Converged? Maximum Force 0.074350 0.000450 NO RMS Force 0.018610 0.000300 NO Maximum Displacement 0.524394 0.001800 NO RMS Displacement 0.105661 0.001200 NO Predicted change in Energy=-9.076297D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.561907 0.360944 -0.106514 2 8 0 0.551886 1.466359 -0.993141 3 6 0 1.355224 0.474126 -1.771006 4 6 0 0.432489 -0.679596 -1.325949 5 6 0 1.061493 -1.977403 -0.849350 6 8 0 2.243378 -2.233640 -0.799945 7 8 0 0.091778 -2.871584 -0.513238 8 6 0 0.526190 -4.164012 -0.107712 9 6 0 -0.692237 -5.082736 -0.008630 10 1 0 -1.385578 -4.751843 0.789862 11 1 0 -1.253685 -5.110433 -0.963560 12 1 0 -0.378176 -6.119021 0.226413 13 1 0 1.243207 -4.572936 -0.850590 14 1 0 1.033684 -4.079741 0.876286 15 1 0 -0.192124 -0.948406 -2.200343 16 6 0 2.776773 0.623492 -1.251736 17 6 0 3.807874 -0.057873 -1.843073 18 6 0 5.087404 0.083561 -1.390941 19 6 0 5.359483 0.924409 -0.352012 20 6 0 4.346906 1.638464 0.220640 21 6 0 3.065918 1.490932 -0.230290 22 1 0 2.262500 2.072773 0.231560 23 1 0 4.562437 2.328936 1.047932 24 1 0 6.388843 1.039784 0.013392 25 1 0 5.900596 -0.480738 -1.867054 26 1 0 3.596315 -0.725578 -2.689064 27 1 0 1.298867 0.699685 -2.853757 28 6 0 -0.038331 0.010345 1.630041 29 6 0 1.247276 -0.327008 1.960167 30 6 0 1.638370 -0.391656 3.267040 31 6 0 0.762724 -0.077707 4.267286 32 6 0 -0.523582 0.250681 3.952439 33 6 0 -0.923428 0.250967 2.647797 34 1 0 -1.977480 0.439953 2.411882 35 1 0 -1.247144 0.486646 4.744138 36 1 0 1.079547 -0.108949 5.318202 37 1 0 2.663828 -0.691923 3.520478 38 1 0 1.974723 -0.568241 1.177894 39 6 0 -1.556970 1.970836 -0.189468 40 6 0 -1.648036 2.607233 -1.406104 41 6 0 -1.976814 3.925348 -1.523436 42 6 0 -2.189571 4.679659 -0.406412 43 6 0 -2.080173 4.088641 0.815460 44 6 0 -1.781390 2.757258 0.911378 45 1 0 -1.730282 2.348757 1.922229 46 1 0 -2.242535 4.683233 1.726080 47 1 0 -2.441517 5.746126 -0.489839 48 1 0 -2.052095 4.385456 -2.518085 49 1 0 -1.439946 2.057300 -2.328573 50 6 0 -2.101824 -0.629961 -0.512809 51 6 0 -2.820292 -0.439195 -1.662348 52 6 0 -4.042227 -1.021136 -1.841351 53 6 0 -4.557679 -1.840704 -0.880535 54 6 0 -3.833835 -2.088770 0.248714 55 6 0 -2.620346 -1.488230 0.423358 56 1 0 -2.043884 -1.722803 1.325293 57 1 0 -4.223959 -2.774718 1.012662 58 1 0 -5.535402 -2.318985 -1.027771 59 1 0 -4.597575 -0.841181 -2.771353 60 1 0 -2.419233 0.163802 -2.482966 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1519653 0.1262736 0.1015905 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3706.5031569127 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 3.65D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93710/Gau-95540.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.997443 0.014333 0.006527 -0.069705 Ang= 8.20 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.25247380 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0074 Calling FoFJK, ICntrl= 2127 FMM=T 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 15 0.003463581 0.045018862 0.028512897 2 8 0.025061941 -0.001231457 0.003192883 3 6 -0.045110192 -0.019291193 -0.010778183 4 6 0.049464213 -0.011303665 0.010360743 5 6 0.003000954 0.011882711 -0.001290641 6 8 0.001482805 -0.004029154 -0.003506843 7 8 -0.006445459 0.004638853 0.007400362 8 6 0.014792718 -0.010052553 -0.010402966 9 6 -0.002279063 0.003548391 -0.005658903 10 1 0.006480359 0.001477651 0.005173377 11 1 -0.002310377 -0.008209464 0.000100216 12 1 -0.005722783 0.001665733 0.005576076 13 1 -0.009986881 -0.002794969 -0.002044189 14 1 0.005242140 0.007457715 0.002833809 15 1 -0.007778503 -0.006970267 -0.006385494 16 6 0.004971543 0.027732736 -0.009662180 17 6 0.027762352 0.023728972 -0.001479575 18 6 0.038015989 -0.005993548 0.012717279 19 6 0.003515946 -0.036041181 0.018240528 20 6 -0.025316776 -0.025001054 0.005546176 21 6 -0.035662342 0.006606456 -0.011907204 22 1 0.007858227 -0.000343408 0.002817447 23 1 0.004817043 0.005157296 -0.000948731 24 1 -0.000507468 0.005849874 -0.002948433 25 1 -0.006002756 0.001791105 -0.002262191 26 1 -0.004469533 -0.005587794 0.000148811 27 1 -0.002676648 -0.004690637 -0.006029662 28 6 0.003886634 0.032767685 0.013756593 29 6 0.036407815 0.002686287 0.027445199 30 6 0.017769118 -0.033319773 0.007918039 31 6 -0.011304188 -0.033952655 -0.011527250 32 6 -0.027754861 -0.001058139 -0.026750567 33 6 -0.022121518 0.034158410 -0.017182237 34 1 0.001909790 -0.007349532 0.002524519 35 1 0.006080076 0.000656136 0.003849162 36 1 0.002275392 0.005840052 0.003288718 37 1 -0.002833994 0.007077598 -0.000359864 38 1 -0.007001587 -0.001254979 -0.002964806 39 6 -0.002771812 -0.028180877 -0.006721167 40 6 0.031833301 0.026896295 0.004996783 41 6 0.004054808 0.029601130 0.021113312 42 6 -0.033975988 0.008977660 0.019526157 43 6 -0.036094393 -0.011681270 -0.006405923 44 6 -0.007005447 -0.025438007 -0.029403813 45 1 0.002752891 0.001758363 0.006141113 46 1 0.007025167 0.002719066 0.000253155 47 1 0.006170629 -0.002443484 -0.002962401 48 1 0.000673177 -0.004994852 -0.004929342 49 1 -0.005080176 -0.003494333 0.000234141 50 6 -0.010819305 -0.032307443 -0.004074765 51 6 0.004353061 0.014119424 0.037859724 52 6 0.005030701 0.035437457 0.009099906 53 6 0.000450682 0.027347700 -0.031384472 54 6 0.000946381 -0.009529405 -0.036528999 55 6 -0.000044802 -0.035147825 -0.011097596 56 1 -0.001384116 0.006670913 0.000939971 57 1 -0.000161643 0.001655057 0.006349119 58 1 -0.000882226 -0.004538609 0.005074325 59 1 -0.000352282 -0.006572439 -0.001432438 60 1 -0.003692311 -0.002121623 -0.003959703 ------------------------------------------------------------------- Cartesian Forces: Max 0.049464213 RMS 0.016054253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037289453 RMS 0.009864770 Search for a local minimum. Step number 2 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.29D-02 DEPred=-9.08D-02 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 3.43D-01 DXNew= 5.0454D-01 1.0286D+00 Trust test= 9.13D-01 RLast= 3.43D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00310 0.00396 0.00421 0.00443 0.00464 Eigenvalues --- 0.00538 0.00772 0.00925 0.01477 0.01698 Eigenvalues --- 0.01730 0.01939 0.01995 0.02108 0.02173 Eigenvalues --- 0.02802 0.02819 0.02825 0.02828 0.02832 Eigenvalues --- 0.02833 0.02835 0.02841 0.02843 0.02844 Eigenvalues --- 0.02846 0.02849 0.02851 0.02852 0.02852 Eigenvalues --- 0.02853 0.02857 0.02857 0.02859 0.02860 Eigenvalues --- 0.02862 0.02864 0.02866 0.02867 0.02868 Eigenvalues --- 0.02870 0.02871 0.02872 0.02872 0.02875 Eigenvalues --- 0.02876 0.02879 0.03221 0.03366 0.03650 Eigenvalues --- 0.04713 0.04902 0.05247 0.05408 0.05537 Eigenvalues --- 0.05641 0.05786 0.06677 0.09032 0.10304 Eigenvalues --- 0.11137 0.11283 0.12199 0.13148 0.13687 Eigenvalues --- 0.15406 0.15978 0.15992 0.15992 0.15994 Eigenvalues --- 0.15995 0.15996 0.15997 0.15997 0.15998 Eigenvalues --- 0.15998 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 0.16063 0.17640 Eigenvalues --- 0.20803 0.21980 0.21992 0.21993 0.21994 Eigenvalues --- 0.21997 0.21999 0.21999 0.22002 0.22022 Eigenvalues --- 0.22226 0.22351 0.22375 0.22689 0.23287 Eigenvalues --- 0.23361 0.23395 0.23831 0.24491 0.24768 Eigenvalues --- 0.24806 0.24979 0.24999 0.25000 0.26416 Eigenvalues --- 0.27791 0.29023 0.29870 0.30641 0.31630 Eigenvalues --- 0.31741 0.31945 0.32015 0.32036 0.32064 Eigenvalues --- 0.32155 0.32727 0.33093 0.33168 0.33183 Eigenvalues --- 0.33208 0.33237 0.33242 0.33246 0.33265 Eigenvalues --- 0.33278 0.33289 0.33300 0.33306 0.33314 Eigenvalues --- 0.33429 0.33533 0.33580 0.33651 0.33802 Eigenvalues --- 0.33989 0.34255 0.42976 0.49866 0.50084 Eigenvalues --- 0.50248 0.50285 0.50312 0.50348 0.50551 Eigenvalues --- 0.50584 0.52216 0.55823 0.56254 0.56347 Eigenvalues --- 0.56363 0.56485 0.56528 0.56568 0.56601 Eigenvalues --- 0.56620 0.56767 0.56902 0.56961 0.57030 Eigenvalues --- 0.57047 0.57065 0.61643 1.00095 RFO step: Lambda=-4.62686957D-02 EMin= 3.10282883D-03 Quartic linear search produced a step of 1.43698. Iteration 1 RMS(Cart)= 0.15492441 RMS(Int)= 0.00450955 Iteration 2 RMS(Cart)= 0.01069313 RMS(Int)= 0.00156748 Iteration 3 RMS(Cart)= 0.00007375 RMS(Int)= 0.00156738 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00156738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.40601 -0.00267 0.01812 -0.04636 -0.03151 3.37450 R2 3.56481 0.02269 0.07219 0.06351 0.13450 3.69931 R3 3.49097 -0.00507 -0.01505 -0.01148 -0.02653 3.46444 R4 3.57991 0.02545 0.10354 -0.00287 0.10067 3.68058 R5 3.54459 0.01624 0.05763 0.01639 0.07402 3.61861 R6 2.82509 -0.01204 -0.02197 -0.04955 -0.06979 2.75530 R7 2.91569 0.00569 0.01240 -0.00100 0.01507 2.93076 R8 2.87385 0.00879 0.05774 -0.06229 -0.00455 2.86929 R9 2.09274 -0.00786 -0.01809 -0.01359 -0.03168 2.06106 R10 2.87033 0.00058 0.00465 -0.00579 -0.00114 2.86919 R11 2.09322 -0.00849 -0.02168 -0.01048 -0.03216 2.06106 R12 2.28723 0.00223 0.00177 0.00190 0.00367 2.29090 R13 2.57231 -0.00348 -0.00663 -0.00190 -0.00853 2.56377 R14 2.68815 0.01000 0.01711 0.01630 0.03340 2.72156 R15 2.88976 -0.00564 -0.01426 -0.00999 -0.02425 2.86550 R16 2.09853 -0.00978 -0.02266 -0.01731 -0.03998 2.05855 R17 2.09828 -0.00893 -0.02086 -0.01539 -0.03625 2.06203 R18 2.09393 -0.00834 -0.01969 -0.01353 -0.03322 2.06071 R19 2.09400 -0.00844 -0.02005 -0.01352 -0.03357 2.06043 R20 2.09390 -0.00789 -0.01901 -0.01199 -0.03100 2.06290 R21 2.58907 0.03396 0.07001 -0.00020 0.06984 2.65891 R22 2.59065 0.03076 0.07457 -0.02166 0.05294 2.64360 R23 2.57837 0.03017 0.06135 0.00063 0.06198 2.64034 R24 2.07551 -0.00701 -0.01540 -0.01250 -0.02791 2.04760 R25 2.57754 0.03304 0.06077 0.01300 0.07373 2.65127 R26 2.07560 -0.00665 -0.01405 -0.01301 -0.02706 2.04854 R27 2.57940 0.03124 0.06018 0.00763 0.06778 2.64718 R28 2.07562 -0.00655 -0.01349 -0.01347 -0.02696 2.04866 R29 2.58142 0.03348 0.06915 -0.00174 0.06740 2.64882 R30 2.07665 -0.00707 -0.01516 -0.01345 -0.02861 2.04804 R31 2.06778 -0.00819 -0.02708 0.00392 -0.02316 2.04463 R32 2.58801 0.03395 0.06788 0.00430 0.07227 2.66028 R33 2.58908 0.03729 0.07363 0.00636 0.08012 2.66920 R34 2.58074 0.03051 0.05961 0.00544 0.06503 2.64577 R35 2.06951 -0.00741 -0.01540 -0.01465 -0.03005 2.03946 R36 2.58127 0.03110 0.06358 -0.00046 0.06301 2.64428 R37 2.07522 -0.00736 -0.01609 -0.01331 -0.02939 2.04583 R38 2.57832 0.03364 0.06749 0.00132 0.06871 2.64703 R39 2.07507 -0.00699 -0.01529 -0.01262 -0.02791 2.04715 R40 2.57861 0.03086 0.06096 0.00475 0.06573 2.64433 R41 2.07527 -0.00719 -0.01571 -0.01301 -0.02872 2.04655 R42 2.07216 -0.00780 -0.01530 -0.01749 -0.03279 2.03937 R43 2.60035 0.03573 0.07977 -0.01151 0.06869 2.66904 R44 2.59153 0.03412 0.06831 0.00397 0.07270 2.66423 R45 2.57675 0.02903 0.05796 0.00258 0.06052 2.63727 R46 2.06722 -0.00592 -0.01593 -0.00423 -0.02016 2.04707 R47 2.57862 0.03340 0.06644 0.00354 0.06955 2.64817 R48 2.07586 -0.00694 -0.01504 -0.01284 -0.02788 2.04798 R49 2.57325 0.02993 0.05763 0.00723 0.06444 2.63769 R50 2.07680 -0.00721 -0.01544 -0.01376 -0.02920 2.04760 R51 2.58489 0.03308 0.06699 0.00205 0.06904 2.65393 R52 2.07795 -0.00743 -0.01594 -0.01422 -0.03015 2.04780 R53 2.06258 -0.00577 -0.00883 -0.01735 -0.02618 2.03640 R54 2.58694 0.03423 0.06855 0.00368 0.07225 2.65920 R55 2.59237 0.03491 0.07264 -0.00064 0.07205 2.66442 R56 2.57989 0.03192 0.06435 0.00153 0.06587 2.64576 R57 2.06825 -0.00474 -0.01147 -0.00593 -0.01740 2.05085 R58 2.57762 0.03290 0.06482 0.00372 0.06850 2.64612 R59 2.07500 -0.00673 -0.01464 -0.01231 -0.02694 2.04806 R60 2.57772 0.03139 0.06116 0.00551 0.06663 2.64435 R61 2.07558 -0.00682 -0.01442 -0.01333 -0.02775 2.04783 R62 2.57981 0.03372 0.06739 0.00255 0.06995 2.64976 R63 2.07555 -0.00655 -0.01383 -0.01281 -0.02664 2.04891 R64 2.07080 -0.00670 -0.01436 -0.01241 -0.02677 2.04402 A1 1.26040 -0.00184 -0.02263 0.03555 0.01178 1.27218 A2 1.98633 -0.00507 -0.02335 -0.00421 -0.02705 1.95928 A3 1.35088 0.01556 0.08549 -0.01088 0.07410 1.42498 A4 2.38150 0.01423 0.05702 0.06352 0.11737 2.49887 A5 1.93219 -0.00897 -0.03104 -0.06126 -0.09075 1.84144 A6 2.37076 0.01862 0.07881 0.06417 0.13997 2.51073 A7 1.57214 0.00998 0.04692 0.01337 0.05344 1.62558 A8 1.92977 -0.00907 -0.04376 -0.00836 -0.04977 1.88001 A9 1.91350 -0.00942 -0.03492 -0.06085 -0.09437 1.81913 A10 1.57902 -0.00109 -0.01499 0.05859 0.03009 1.60912 A11 1.75276 0.00612 0.02886 -0.02672 0.00264 1.75540 A12 1.59564 0.00580 -0.00099 0.07414 0.07102 1.66666 A13 1.83324 0.00724 0.06470 0.02147 0.07907 1.91231 A14 1.92431 -0.00518 -0.02069 -0.03746 -0.05697 1.86734 A15 2.13409 0.00230 0.00510 0.04887 0.04556 2.17966 A16 1.98656 -0.00284 -0.01081 -0.04768 -0.05834 1.92823 A17 1.94057 -0.00482 -0.02356 -0.03887 -0.06027 1.88031 A18 1.66017 -0.00958 -0.00443 -0.08160 -0.08394 1.57624 A19 2.07917 0.01042 0.03387 0.01956 0.05220 2.13137 A20 1.92506 -0.00657 -0.03443 -0.04392 -0.07577 1.84929 A21 2.07345 0.00239 -0.01707 0.09220 0.07407 2.14752 A22 1.86606 0.00638 0.02424 0.02669 0.04484 1.91091 A23 1.84820 -0.00357 -0.00447 -0.01762 -0.02269 1.82551 A24 2.21189 0.00536 0.01211 0.01759 0.02898 2.24087 A25 1.92170 -0.00046 0.00517 -0.01416 -0.00970 1.91199 A26 2.14896 -0.00481 -0.01686 -0.00150 -0.01905 2.12992 A27 2.03719 -0.00159 -0.00556 -0.00073 -0.00629 2.03090 A28 1.89758 -0.00401 -0.00985 -0.01103 -0.02070 1.87688 A29 1.91881 -0.00068 -0.00236 -0.00960 -0.01172 1.90710 A30 1.89997 0.00156 0.00541 0.00131 0.00682 1.90679 A31 1.91407 0.00460 0.01285 0.02626 0.03901 1.95307 A32 1.93087 0.00167 0.00358 0.01190 0.01537 1.94624 A33 1.90252 -0.00315 -0.00970 -0.01906 -0.02912 1.87340 A34 1.94534 0.00033 0.00171 -0.00025 0.00146 1.94679 A35 1.94216 -0.00117 -0.00346 -0.00629 -0.00980 1.93236 A36 1.92814 -0.00255 -0.00790 -0.00953 -0.01748 1.91066 A37 1.88750 0.00021 0.00025 -0.00009 0.00015 1.88765 A38 1.87945 0.00144 0.00421 0.00847 0.01269 1.89214 A39 1.87867 0.00193 0.00576 0.00864 0.01429 1.89297 A40 2.10280 -0.00560 -0.04587 0.05419 0.00816 2.11096 A41 2.11030 0.00780 0.06858 -0.08527 -0.01685 2.09345 A42 2.06864 -0.00225 -0.02284 0.02979 0.00692 2.07556 A43 2.10737 0.00295 0.01914 -0.01670 0.00249 2.10986 A44 2.08269 -0.00058 -0.00727 0.01318 0.00588 2.08857 A45 2.09313 -0.00237 -0.01187 0.00352 -0.00838 2.08475 A46 2.09830 -0.00096 -0.00172 -0.00432 -0.00604 2.09225 A47 2.09141 0.00017 0.00058 -0.00073 -0.00015 2.09126 A48 2.09348 0.00079 0.00114 0.00505 0.00619 2.09967 A49 2.08757 -0.00140 -0.00749 0.00512 -0.00241 2.08516 A50 2.10029 0.00013 0.00142 -0.00360 -0.00216 2.09813 A51 2.09521 0.00127 0.00607 -0.00151 0.00458 2.09979 A52 2.09516 0.00197 0.00921 -0.00224 0.00695 2.10211 A53 2.09328 -0.00021 -0.00344 0.00731 0.00386 2.09714 A54 2.09473 -0.00176 -0.00576 -0.00504 -0.01082 2.08391 A55 2.10839 -0.00030 0.00376 -0.01158 -0.00780 2.10059 A56 2.08987 -0.00127 0.00120 -0.01789 -0.01675 2.07313 A57 2.08492 0.00157 -0.00495 0.02948 0.02447 2.10939 A58 2.14052 -0.01034 -0.02139 -0.03690 -0.05913 2.08140 A59 2.07358 0.00826 0.01124 0.04327 0.05396 2.12754 A60 2.06080 0.00234 0.01098 0.00027 0.01095 2.07175 A61 2.10734 -0.00140 -0.00617 0.00074 -0.00541 2.10193 A62 2.10090 0.00149 0.00590 0.00211 0.00794 2.10884 A63 2.07477 -0.00008 0.00031 -0.00261 -0.00237 2.07241 A64 2.10167 0.00022 -0.00048 0.00020 -0.00044 2.10123 A65 2.09579 -0.00211 -0.00599 -0.00837 -0.01429 2.08150 A66 2.08571 0.00190 0.00648 0.00820 0.01474 2.10045 A67 2.08370 0.00166 0.00577 -0.00003 0.00552 2.08922 A68 2.10519 -0.00164 -0.00542 -0.00331 -0.00863 2.09657 A69 2.09406 -0.00001 -0.00031 0.00338 0.00318 2.09724 A70 2.09086 0.00063 0.00106 0.00414 0.00507 2.09593 A71 2.10194 -0.00007 0.00073 -0.00217 -0.00145 2.10050 A72 2.08997 -0.00053 -0.00168 -0.00162 -0.00329 2.08667 A73 2.11870 -0.00329 -0.01047 -0.00303 -0.01359 2.10511 A74 2.08453 0.00327 0.01095 0.00648 0.01712 2.10165 A75 2.07992 0.00002 -0.00052 -0.00372 -0.00461 2.07531 A76 2.05613 0.00257 0.04401 -0.05870 -0.01865 2.03748 A77 2.13902 0.00121 -0.02134 0.07250 0.04833 2.18734 A78 2.01938 -0.00149 -0.01004 0.02014 0.00848 2.02787 A79 2.14017 -0.00034 -0.00017 -0.00837 -0.00763 2.13254 A80 2.09496 0.00070 0.00718 -0.00657 0.00012 2.09508 A81 2.04796 -0.00035 -0.00695 0.01503 0.00759 2.05556 A82 2.09616 0.00167 0.00573 0.00045 0.00619 2.10235 A83 2.09362 -0.00212 -0.00673 -0.00589 -0.01263 2.08099 A84 2.09323 0.00045 0.00098 0.00546 0.00642 2.09965 A85 2.07383 -0.00054 -0.00179 0.00015 -0.00205 2.07179 A86 2.10602 0.00002 0.00062 -0.00236 -0.00154 2.10448 A87 2.10333 0.00053 0.00118 0.00219 0.00357 2.10690 A88 2.09777 0.00033 -0.00069 0.00425 0.00358 2.10135 A89 2.09040 0.00118 0.00350 0.00591 0.00935 2.09975 A90 2.09496 -0.00150 -0.00281 -0.01002 -0.01289 2.08208 A91 2.13840 0.00038 0.00704 -0.01642 -0.00846 2.12994 A92 2.11899 -0.00144 -0.00951 0.00805 -0.00192 2.11707 A93 2.02579 0.00106 0.00247 0.00837 0.01037 2.03616 A94 2.14022 -0.00911 -0.01489 -0.04076 -0.05605 2.08417 A95 2.08634 0.01082 0.02373 0.03687 0.06043 2.14677 A96 2.05088 -0.00156 -0.00834 0.00745 -0.00104 2.04985 A97 2.11817 0.00024 0.00192 -0.00249 -0.00055 2.11762 A98 2.11072 -0.00095 -0.00171 -0.00659 -0.00832 2.10239 A99 2.05389 0.00071 -0.00023 0.00919 0.00897 2.06286 A100 2.09670 0.00151 0.00546 0.00022 0.00560 2.10229 A101 2.08733 -0.00088 -0.00292 -0.00097 -0.00390 2.08343 A102 2.09896 -0.00062 -0.00249 0.00099 -0.00151 2.09745 A103 2.08504 -0.00124 -0.00463 -0.00198 -0.00670 2.07835 A104 2.09856 0.00054 0.00233 0.00009 0.00243 2.10099 A105 2.09920 0.00072 0.00236 0.00213 0.00450 2.10370 A106 2.09162 0.00107 0.00213 0.00466 0.00678 2.09840 A107 2.09544 -0.00018 -0.00084 0.00122 0.00038 2.09582 A108 2.09611 -0.00089 -0.00129 -0.00588 -0.00716 2.08895 A109 2.12222 0.00005 0.00371 -0.00702 -0.00322 2.11900 A110 2.09067 0.00067 0.00149 0.00362 0.00507 2.09574 A111 2.07001 -0.00072 -0.00520 0.00336 -0.00189 2.06812 D1 -0.11375 0.00170 0.00250 0.00618 0.00628 -0.10747 D2 1.72455 -0.00789 -0.03612 -0.04800 -0.08404 1.64052 D3 -2.68855 -0.01124 -0.04793 -0.06104 -0.10762 -2.79616 D4 -1.34254 -0.00201 -0.00530 -0.01379 -0.01473 -1.35727 D5 0.10881 -0.00252 -0.00434 -0.00805 -0.00952 0.09929 D6 2.32767 -0.00128 -0.01121 0.05632 0.04637 2.37405 D7 -1.81385 -0.00387 -0.02087 0.00782 -0.01365 -1.82750 D8 -1.80036 0.00168 0.02205 -0.02638 -0.00309 -1.80345 D9 0.41850 0.00291 0.01517 0.03799 0.05281 0.47130 D10 2.56016 0.00033 0.00551 -0.01051 -0.00722 2.55294 D11 0.96003 0.00014 0.02075 -0.05594 -0.03658 0.92346 D12 -3.10429 0.00138 0.01387 0.00843 0.01932 -3.08497 D13 -0.96263 -0.00121 0.00421 -0.04007 -0.04070 -1.00333 D14 2.54402 0.00912 0.04472 0.04289 0.09082 2.63484 D15 -1.52030 0.01036 0.03785 0.10726 0.14672 -1.37359 D16 0.62136 0.00777 0.02818 0.05875 0.08669 0.70805 D17 -0.81537 0.00636 0.03561 0.03368 0.06747 -0.74789 D18 2.18559 0.00878 0.04352 0.09001 0.13131 2.31690 D19 0.56414 -0.00062 -0.00969 0.04966 0.04070 0.60484 D20 -2.71809 0.00181 -0.00177 0.10599 0.10453 -2.61356 D21 -2.29693 -0.00601 -0.03676 0.05098 0.01232 -2.28462 D22 0.70402 -0.00359 -0.02885 0.10730 0.07616 0.78018 D23 2.27175 0.00306 0.01590 0.01352 0.03322 2.30497 D24 -1.01048 0.00548 0.02382 0.06985 0.09705 -0.91342 D25 0.84039 0.00750 0.03734 0.09063 0.13087 0.97126 D26 -1.89457 0.00133 0.00429 -0.00846 -0.00189 -1.89645 D27 0.01647 0.00938 0.04439 0.12102 0.16669 0.18315 D28 -2.71849 0.00320 0.01134 0.02193 0.03393 -2.68456 D29 2.77723 0.00784 0.04512 0.08347 0.12773 2.90496 D30 0.04227 0.00167 0.01207 -0.01561 -0.00502 0.03725 D31 -1.56473 -0.00417 -0.00702 0.04028 0.03118 -1.53355 D32 1.98350 -0.01034 -0.04007 -0.05881 -0.10158 1.88192 D33 -0.23013 -0.00419 -0.02684 0.01900 -0.01000 -0.24013 D34 3.02934 -0.00562 -0.03142 -0.01801 -0.05153 2.97781 D35 -1.34321 -0.00569 -0.01668 -0.01862 -0.03609 -1.37930 D36 1.91626 -0.00712 -0.02126 -0.05563 -0.07763 1.83864 D37 2.98382 0.00145 0.00296 0.05078 0.05490 3.03872 D38 -0.03989 0.00002 -0.00162 0.01377 0.01337 -0.02652 D39 1.02760 0.01305 0.06247 0.04635 0.11049 1.13809 D40 -1.99611 0.01162 0.05788 0.00933 0.06896 -1.92715 D41 0.13257 -0.00145 -0.00170 -0.00302 -0.00221 0.13037 D42 -2.03231 -0.00739 -0.01925 -0.08448 -0.10779 -2.14010 D43 2.15876 -0.00316 -0.01839 -0.03125 -0.04946 2.10930 D44 -0.12504 0.00251 0.00422 0.00710 0.00820 -0.11683 D45 -2.34806 -0.00460 -0.02608 -0.00462 -0.03122 -2.37928 D46 1.84780 -0.00660 -0.02859 -0.06390 -0.09591 1.75189 D47 1.77428 0.01573 0.08247 0.09491 0.17716 1.95144 D48 -0.44875 0.00862 0.05217 0.08319 0.13774 -0.31101 D49 -2.53606 0.00662 0.04966 0.02391 0.07305 -2.46302 D50 -2.09594 0.00605 0.03022 0.02270 0.05151 -2.04444 D51 1.96421 -0.00105 -0.00009 0.01098 0.01209 1.97630 D52 -0.12311 -0.00305 -0.00259 -0.04830 -0.05260 -0.17571 D53 -3.03383 0.00654 0.01478 0.08312 0.10191 -2.93192 D54 0.04916 0.00545 0.01146 0.05796 0.07352 0.12267 D55 1.47712 -0.00669 -0.03027 -0.04424 -0.07745 1.39967 D56 -1.72309 -0.00778 -0.03358 -0.06939 -0.10584 -1.82892 D57 -0.95256 0.00213 0.01666 0.03075 0.04622 -0.90634 D58 2.13042 0.00104 0.01334 0.00559 0.01783 2.14824 D59 -2.03591 0.00084 -0.00456 0.01930 0.01383 -2.02208 D60 1.14326 -0.00154 -0.01519 -0.03774 -0.05438 1.08888 D61 -0.02843 -0.00180 0.00382 -0.00055 0.00620 -0.02223 D62 -3.13244 -0.00418 -0.00681 -0.05758 -0.06202 3.08873 D63 2.06806 0.00525 0.02104 0.08013 0.09997 2.16803 D64 -1.03595 0.00287 0.01041 0.02310 0.03176 -1.00420 D65 3.08978 0.00217 0.00917 0.04516 0.05341 -3.13999 D66 -0.01584 -0.00036 -0.00188 -0.00992 -0.01088 -0.02672 D67 -2.97303 -0.00093 -0.00267 -0.00940 -0.01214 -2.98516 D68 -0.87748 0.00182 0.00556 0.01013 0.01572 -0.86176 D69 1.20543 -0.00149 -0.00438 -0.01803 -0.02237 1.18306 D70 -1.13209 0.00013 0.00029 0.00826 0.00849 -1.12359 D71 0.97645 -0.00018 -0.00060 0.00363 0.00295 0.97941 D72 3.06225 -0.00020 -0.00086 0.00410 0.00322 3.06547 D73 3.05261 0.00065 0.00141 0.01094 0.01251 3.06512 D74 -1.12204 0.00034 0.00052 0.00632 0.00698 -1.11506 D75 0.96376 0.00032 0.00026 0.00679 0.00724 0.97101 D76 0.95345 0.00054 0.00296 0.01015 0.01299 0.96644 D77 3.06199 0.00023 0.00206 0.00552 0.00745 3.06944 D78 -1.13539 0.00021 0.00180 0.00600 0.00772 -1.12767 D79 3.12889 -0.00097 -0.00176 -0.02962 -0.03145 3.09744 D80 -0.01468 -0.00114 -0.00277 -0.03089 -0.03376 -0.04844 D81 0.04453 -0.00025 -0.00141 -0.00120 -0.00256 0.04197 D82 -3.09904 -0.00042 -0.00242 -0.00248 -0.00486 -3.10390 D83 -3.12393 0.00132 0.00507 0.02248 0.02743 -3.09651 D84 0.01847 0.00051 0.00105 0.01229 0.01341 0.03187 D85 -0.03983 0.00013 0.00097 -0.00129 -0.00033 -0.04016 D86 3.10257 -0.00068 -0.00305 -0.01148 -0.01435 3.08822 D87 -0.01690 0.00015 0.00054 0.00155 0.00203 -0.01487 D88 3.12656 0.00007 0.00019 0.00117 0.00134 3.12790 D89 3.12668 0.00032 0.00155 0.00282 0.00432 3.13100 D90 -0.01305 0.00024 0.00120 0.00244 0.00362 -0.00942 D91 -0.01632 0.00010 0.00036 0.00170 0.00205 -0.01427 D92 -3.14147 0.00002 0.00008 0.00068 0.00080 -3.14067 D93 3.12340 0.00018 0.00071 0.00207 0.00274 3.12614 D94 -0.00174 0.00010 0.00043 0.00105 0.00149 -0.00025 D95 0.02097 -0.00027 -0.00108 -0.00399 -0.00504 0.01593 D96 -3.12540 0.00033 0.00149 0.00513 0.00671 -3.11869 D97 -3.13701 -0.00020 -0.00085 -0.00299 -0.00386 -3.14087 D98 -0.00020 0.00040 0.00172 0.00613 0.00789 0.00769 D99 0.00745 0.00020 0.00077 0.00344 0.00418 0.01164 D100 -3.13495 0.00101 0.00480 0.01358 0.01848 -3.11647 D101 -3.12936 -0.00040 -0.00180 -0.00572 -0.00752 -3.13688 D102 0.01143 0.00041 0.00222 0.00442 0.00678 0.01821 D103 2.97732 0.00297 0.00925 0.05363 0.06123 3.03855 D104 -0.18453 0.00355 0.01150 0.06717 0.07735 -0.10718 D105 -0.02461 0.00010 0.00134 -0.00563 -0.00410 -0.02871 D106 3.09672 0.00069 0.00359 0.00791 0.01202 3.10875 D107 -2.92718 -0.00313 -0.01283 -0.07320 -0.08815 -3.01533 D108 0.22322 -0.00129 -0.00643 -0.03748 -0.04554 0.17768 D109 0.08023 -0.00189 -0.00803 -0.02270 -0.03036 0.04987 D110 -3.05255 -0.00004 -0.00163 0.01302 0.01225 -3.04030 D111 -0.03737 0.00110 0.00381 0.02100 0.02451 -0.01286 D112 3.11024 0.00077 0.00270 0.01549 0.01814 3.12838 D113 3.12419 0.00051 0.00153 0.00761 0.00860 3.13279 D114 -0.01139 0.00018 0.00041 0.00209 0.00223 -0.00916 D115 0.04490 -0.00061 -0.00265 -0.00842 -0.01104 0.03386 D116 -3.11991 -0.00024 -0.00072 -0.00618 -0.00696 -3.12687 D117 -3.10267 -0.00029 -0.00159 -0.00299 -0.00470 -3.10737 D118 0.01570 0.00007 0.00034 -0.00075 -0.00062 0.01508 D119 0.00973 -0.00092 -0.00326 -0.01913 -0.02245 -0.01272 D120 3.12039 0.00005 0.00079 -0.00612 -0.00564 3.11476 D121 -3.10879 -0.00126 -0.00510 -0.02127 -0.02637 -3.13516 D122 0.00187 -0.00029 -0.00105 -0.00825 -0.00956 -0.00769 D123 -0.07356 0.00240 0.00946 0.03522 0.04407 -0.02949 D124 3.05924 0.00057 0.00309 -0.00036 0.00220 3.06145 D125 3.09875 0.00143 0.00538 0.02230 0.02736 3.12611 D126 -0.05163 -0.00040 -0.00098 -0.01328 -0.01451 -0.06614 D127 -2.79397 -0.00608 -0.02122 -0.11470 -0.13385 -2.92781 D128 0.33306 -0.00534 -0.01751 -0.10725 -0.12301 0.21005 D129 -0.03136 0.00022 0.00554 -0.00850 -0.00333 -0.03468 D130 3.09568 0.00096 0.00925 -0.00105 0.00751 3.10319 D131 2.74542 0.00695 0.03764 0.09991 0.13924 2.88466 D132 -0.39610 0.00669 0.03623 0.09610 0.13365 -0.26244 D133 0.00257 0.00004 -0.00703 0.02009 0.01304 0.01560 D134 -3.13895 -0.00022 -0.00844 0.01628 0.00745 -3.13150 D135 0.03646 0.00006 0.00066 -0.00164 -0.00058 0.03588 D136 -3.12517 -0.00004 -0.00071 -0.00075 -0.00139 -3.12657 D137 -3.09095 -0.00067 -0.00309 -0.00874 -0.01112 -3.10207 D138 0.03061 -0.00078 -0.00446 -0.00785 -0.01194 0.01867 D139 -0.01115 -0.00054 -0.00533 0.00056 -0.00488 -0.01604 D140 3.12692 -0.00047 -0.00261 -0.00552 -0.00829 3.11863 D141 -3.13271 -0.00040 -0.00388 -0.00020 -0.00384 -3.13655 D142 0.00536 -0.00034 -0.00116 -0.00628 -0.00724 -0.00189 D143 -0.01664 0.00074 0.00378 0.01041 0.01405 -0.00259 D144 3.13531 0.00022 0.00425 -0.00568 -0.00135 3.13396 D145 3.12847 0.00067 0.00107 0.01649 0.01748 -3.13724 D146 -0.00277 0.00015 0.00154 0.00041 0.00207 -0.00070 D147 0.02119 -0.00052 0.00255 -0.02163 -0.01878 0.00242 D148 -3.12047 -0.00028 0.00388 -0.01801 -0.01343 -3.13391 D149 -3.13079 0.00002 0.00211 -0.00541 -0.00339 -3.13418 D150 0.01073 0.00026 0.00345 -0.00179 0.00195 0.01268 D151 -2.96363 -0.00347 -0.01220 -0.05597 -0.06685 -3.03047 D152 0.20929 -0.00346 -0.01166 -0.06034 -0.07092 0.13838 D153 0.06235 -0.00126 -0.00560 -0.01770 -0.02337 0.03897 D154 -3.04792 -0.00125 -0.00505 -0.02207 -0.02744 -3.07536 D155 2.98130 0.00161 0.00731 0.04072 0.04939 3.03069 D156 -0.18647 0.00162 0.00731 0.03918 0.04758 -0.13889 D157 -0.04838 0.00082 0.00357 0.00897 0.01242 -0.03596 D158 3.06703 0.00083 0.00357 0.00742 0.01061 3.07764 D159 -0.03065 0.00091 0.00402 0.01568 0.01994 -0.01071 D160 3.13209 0.00026 0.00133 0.00289 0.00422 3.13631 D161 3.08060 0.00088 0.00346 0.01965 0.02363 3.10422 D162 -0.03984 0.00023 0.00077 0.00686 0.00790 -0.03194 D163 -0.01719 -0.00016 -0.00077 -0.00372 -0.00461 -0.02180 D164 -3.12927 -0.00074 -0.00308 -0.01300 -0.01621 3.13770 D165 3.10310 0.00049 0.00194 0.00913 0.01121 3.11431 D166 -0.00898 -0.00008 -0.00038 -0.00015 -0.00039 -0.00937 D167 0.03092 -0.00027 -0.00118 -0.00485 -0.00617 0.02476 D168 -3.10433 -0.00038 -0.00153 -0.00459 -0.00601 -3.11033 D169 -3.14019 0.00031 0.00113 0.00439 0.00541 -3.13478 D170 0.00774 0.00019 0.00079 0.00466 0.00557 0.01332 D171 0.00252 -0.00006 -0.00019 0.00203 0.00207 0.00459 D172 -3.11320 -0.00009 -0.00028 0.00355 0.00375 -3.10944 D173 3.13776 0.00006 0.00016 0.00179 0.00194 3.13970 D174 0.02205 0.00002 0.00006 0.00332 0.00362 0.02567 Item Value Threshold Converged? Maximum Force 0.037289 0.000450 NO RMS Force 0.009865 0.000300 NO Maximum Displacement 0.540986 0.001800 NO RMS Displacement 0.154848 0.001200 NO Predicted change in Energy=-5.037802D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.545484 0.430226 -0.179712 2 8 0 0.653192 1.508002 -0.948037 3 6 0 1.498901 0.530208 -1.622264 4 6 0 0.589666 -0.688420 -1.316476 5 6 0 1.130155 -2.027949 -0.848712 6 8 0 2.284224 -2.353219 -0.669905 7 8 0 0.097724 -2.872302 -0.600187 8 6 0 0.447155 -4.192586 -0.143146 9 6 0 -0.819295 -5.026522 -0.144113 10 1 0 -1.549066 -4.647193 0.571913 11 1 0 -1.280679 -5.026004 -1.132017 12 1 0 -0.576876 -6.056685 0.123608 13 1 0 1.209290 -4.610340 -0.799874 14 1 0 0.880606 -4.124460 0.855928 15 1 0 -0.008816 -0.925829 -2.196824 16 6 0 2.932802 0.684688 -1.147398 17 6 0 3.989894 0.040354 -1.816078 18 6 0 5.313995 0.225166 -1.410128 19 6 0 5.602440 1.077017 -0.333309 20 6 0 4.556895 1.748204 0.313734 21 6 0 3.229914 1.558191 -0.095864 22 1 0 2.419371 2.090683 0.383855 23 1 0 4.769043 2.425238 1.132993 24 1 0 6.627915 1.225058 -0.014305 25 1 0 6.114005 -0.289781 -1.929708 26 1 0 3.775901 -0.611383 -2.654834 27 1 0 1.474041 0.767328 -2.686550 28 6 0 -0.089170 0.000308 1.543060 29 6 0 1.247708 -0.326207 1.839588 30 6 0 1.648970 -0.537896 3.164125 31 6 0 0.729153 -0.412389 4.211124 32 6 0 -0.609378 -0.112961 3.926927 33 6 0 -1.020341 0.074658 2.602537 34 1 0 -2.068619 0.230243 2.398692 35 1 0 -1.335156 -0.037938 4.727228 36 1 0 1.047416 -0.563758 5.235502 37 1 0 2.679046 -0.800190 3.369499 38 1 0 1.981046 -0.421974 1.053590 39 6 0 -1.574907 2.082736 -0.125379 40 6 0 -1.774609 2.747746 -1.355313 41 6 0 -2.269609 4.050783 -1.424061 42 6 0 -2.548915 4.767249 -0.252543 43 6 0 -2.340666 4.145146 0.979484 44 6 0 -1.863361 2.825623 1.037630 45 1 0 -1.731399 2.401948 2.019638 46 1 0 -2.541388 4.677512 1.901760 47 1 0 -2.913197 5.786457 -0.303360 48 1 0 -2.417474 4.510251 -2.394384 49 1 0 -1.538468 2.247659 -2.286766 50 6 0 -2.109087 -0.618820 -0.528203 51 6 0 -2.806431 -0.439308 -1.737194 52 6 0 -4.024440 -1.086327 -1.978075 53 6 0 -4.574463 -1.944151 -1.017677 54 6 0 -3.877047 -2.166277 0.174965 55 6 0 -2.659323 -1.513051 0.412835 56 1 0 -2.128926 -1.728319 1.330608 57 1 0 -4.273729 -2.849801 0.917263 58 1 0 -5.519065 -2.441524 -1.203897 59 1 0 -4.537092 -0.921367 -2.918590 60 1 0 -2.396227 0.189664 -2.520725 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1494116 0.1204702 0.0956578 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3643.2986038964 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.69D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93710/Gau-95540.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999801 -0.017886 0.006293 -0.006188 Ang= -2.29 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.30680350 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0086 Calling FoFJK, ICntrl= 2127 FMM=T 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 15 -0.005172271 0.022548871 0.004379278 2 8 0.010506908 0.000209060 -0.013419795 3 6 -0.016701069 -0.002725054 -0.003535574 4 6 0.016190509 -0.011628392 0.004505754 5 6 -0.006613674 -0.000693705 -0.004515549 6 8 -0.000154299 -0.000414905 0.006036857 7 8 -0.000829056 0.003512385 0.003363223 8 6 -0.000149289 0.001189519 -0.002865489 9 6 0.000539132 -0.001060539 0.000974716 10 1 -0.002435592 0.000215920 -0.000565884 11 1 0.001007459 0.002606948 0.000404421 12 1 0.001700266 -0.001054595 -0.002056560 13 1 0.002715243 0.000418103 0.001949946 14 1 -0.001545617 -0.002851036 0.000671743 15 1 -0.002214763 0.004180725 0.000039385 16 6 0.006944400 -0.001884203 0.000260185 17 6 -0.004069148 -0.003157934 -0.000052394 18 6 -0.007282956 0.001176324 -0.002382309 19 6 -0.002270894 0.006033088 -0.003324914 20 6 0.005978746 0.002961974 -0.000245261 21 6 0.004291389 -0.004889422 0.003560733 22 1 -0.000941173 -0.000718805 0.000523436 23 1 -0.001539689 -0.001647225 0.000645669 24 1 0.000251654 -0.001616843 0.000961483 25 1 0.001632387 -0.000364519 0.000708034 26 1 0.001900673 0.001285211 -0.001426954 27 1 0.003587681 0.003755418 0.001562933 28 6 -0.004940433 -0.004949145 0.001968521 29 6 -0.006159684 -0.000838814 -0.005106239 30 6 -0.003347145 0.004813277 -0.003248213 31 6 0.002230664 0.005550705 0.002440557 32 6 0.006481415 0.000978771 0.003972065 33 6 0.004092009 -0.007176783 0.002349974 34 1 -0.004098244 0.002745847 0.001762639 35 1 -0.001462208 -0.000214272 -0.001927893 36 1 -0.000762458 -0.002035343 -0.000760386 37 1 0.000904545 -0.002091201 0.001064515 38 1 0.000309838 -0.000587572 0.001557324 39 6 -0.007545446 -0.011810996 0.010711425 40 6 -0.002311512 0.001339374 -0.005088638 41 6 -0.001602901 -0.003926108 -0.004495555 42 6 0.006114813 -0.002317109 -0.003374446 43 6 0.006386654 0.005601007 0.000419174 44 6 0.002905440 0.005953963 -0.000101139 45 1 0.002302970 -0.005539160 -0.001573898 46 1 -0.001931284 -0.001154658 -0.000634538 47 1 -0.001717863 0.000664702 0.001068213 48 1 -0.000082165 0.001683101 0.001588624 49 1 0.001506574 -0.000516150 0.001754148 50 6 -0.005682886 -0.000914789 -0.006691076 51 6 0.001766726 -0.001147816 -0.004452595 52 6 0.000837677 -0.005814631 -0.001496392 53 6 0.000035452 -0.004881937 0.005337332 54 6 0.000904339 0.003179179 0.007328492 55 6 0.002225765 0.005464983 0.001831082 56 1 -0.000269040 -0.000595533 -0.000551675 57 1 -0.000291032 -0.000931372 -0.001835389 58 1 -0.000117237 0.001371703 -0.001428826 59 1 0.000245193 0.002182982 0.000355284 60 1 -0.002255491 0.000527429 0.001100416 ------------------------------------------------------------------- Cartesian Forces: Max 0.022548871 RMS 0.004358251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009014045 RMS 0.002448502 Search for a local minimum. Step number 3 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.43D-02 DEPred=-5.04D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 8.92D-01 DXNew= 8.4853D-01 2.6752D+00 Trust test= 1.08D+00 RLast= 8.92D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00310 0.00395 0.00421 0.00444 0.00476 Eigenvalues --- 0.00538 0.00773 0.00910 0.01477 0.01676 Eigenvalues --- 0.01719 0.01732 0.01744 0.02011 0.02173 Eigenvalues --- 0.02779 0.02818 0.02823 0.02825 0.02828 Eigenvalues --- 0.02833 0.02835 0.02841 0.02842 0.02843 Eigenvalues --- 0.02844 0.02847 0.02851 0.02852 0.02853 Eigenvalues --- 0.02857 0.02858 0.02859 0.02860 0.02860 Eigenvalues --- 0.02862 0.02864 0.02866 0.02867 0.02868 Eigenvalues --- 0.02870 0.02871 0.02872 0.02872 0.02875 Eigenvalues --- 0.02877 0.02880 0.02988 0.03088 0.03711 Eigenvalues --- 0.04342 0.04422 0.05260 0.05466 0.05585 Eigenvalues --- 0.05658 0.05820 0.06704 0.08950 0.09850 Eigenvalues --- 0.10536 0.11305 0.12564 0.13565 0.13646 Eigenvalues --- 0.14772 0.15976 0.15984 0.15995 0.15995 Eigenvalues --- 0.15997 0.15997 0.15998 0.15998 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 0.16013 0.16065 0.18704 Eigenvalues --- 0.20550 0.21921 0.21985 0.21995 0.21996 Eigenvalues --- 0.21997 0.21998 0.21999 0.22001 0.22003 Eigenvalues --- 0.22212 0.22354 0.22540 0.23189 0.23435 Eigenvalues --- 0.23464 0.23565 0.24314 0.24356 0.24946 Eigenvalues --- 0.24992 0.24998 0.25001 0.25206 0.27071 Eigenvalues --- 0.27901 0.29025 0.29979 0.30631 0.31699 Eigenvalues --- 0.31786 0.32014 0.32035 0.32055 0.32100 Eigenvalues --- 0.32270 0.33090 0.33127 0.33174 0.33196 Eigenvalues --- 0.33236 0.33242 0.33246 0.33262 0.33278 Eigenvalues --- 0.33288 0.33298 0.33305 0.33313 0.33383 Eigenvalues --- 0.33500 0.33548 0.33586 0.33705 0.33812 Eigenvalues --- 0.33862 0.34462 0.42847 0.50205 0.50429 Eigenvalues --- 0.50530 0.50543 0.50607 0.50746 0.50835 Eigenvalues --- 0.50980 0.52193 0.55573 0.56002 0.56347 Eigenvalues --- 0.56418 0.56442 0.56555 0.56590 0.56602 Eigenvalues --- 0.56620 0.56731 0.56902 0.56961 0.56998 Eigenvalues --- 0.57033 0.57064 0.57430 1.00098 RFO step: Lambda=-1.29539063D-02 EMin= 3.10279272D-03 Quartic linear search produced a step of -0.01643. Iteration 1 RMS(Cart)= 0.14521412 RMS(Int)= 0.00265050 Iteration 2 RMS(Cart)= 0.00716786 RMS(Int)= 0.00035618 Iteration 3 RMS(Cart)= 0.00001529 RMS(Int)= 0.00035615 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.37450 -0.00901 0.00052 -0.03184 -0.03135 3.34314 R2 3.69931 0.00457 -0.00221 0.03724 0.03483 3.73414 R3 3.46444 0.00271 0.00044 0.00928 0.00972 3.47416 R4 3.68058 -0.00759 -0.00165 -0.02702 -0.02867 3.65191 R5 3.61861 -0.00099 -0.00122 0.00007 -0.00114 3.61747 R6 2.75530 -0.00356 0.00115 -0.02235 -0.02096 2.73434 R7 2.93076 -0.00537 -0.00025 -0.02248 -0.02266 2.90810 R8 2.86929 0.00297 0.00007 0.00451 0.00458 2.87388 R9 2.06106 0.00484 0.00052 0.01189 0.01241 2.07347 R10 2.86919 -0.00659 0.00002 -0.02028 -0.02026 2.84894 R11 2.06106 0.00322 0.00053 0.00745 0.00798 2.06904 R12 2.29090 0.00212 -0.00006 0.00226 0.00220 2.29310 R13 2.56377 -0.00074 0.00014 -0.00176 -0.00162 2.56216 R14 2.72156 0.00233 -0.00055 0.00731 0.00676 2.72832 R15 2.86550 0.00146 0.00040 0.00309 0.00349 2.86899 R16 2.05855 0.00326 0.00066 0.00693 0.00759 2.06614 R17 2.06203 0.00306 0.00060 0.00657 0.00717 2.06920 R18 2.06071 0.00242 0.00055 0.00487 0.00542 2.06613 R19 2.06043 0.00281 0.00055 0.00600 0.00655 2.06699 R20 2.06290 0.00284 0.00051 0.00627 0.00678 2.06968 R21 2.65891 -0.00502 -0.00115 -0.00582 -0.00697 2.65194 R22 2.64360 0.00088 -0.00087 0.00224 0.00137 2.64496 R23 2.64034 -0.00432 -0.00102 -0.00521 -0.00623 2.63411 R24 2.04760 0.00246 0.00046 0.00504 0.00550 2.05310 R25 2.65127 -0.00488 -0.00121 -0.00515 -0.00636 2.64491 R26 2.04854 0.00181 0.00044 0.00322 0.00367 2.05221 R27 2.64718 -0.00662 -0.00111 -0.00845 -0.00956 2.63763 R28 2.04866 0.00190 0.00044 0.00342 0.00387 2.05252 R29 2.64882 -0.00361 -0.00111 -0.00360 -0.00471 2.64412 R30 2.04804 0.00231 0.00047 0.00455 0.00502 2.05306 R31 2.04463 0.00053 0.00038 0.00084 0.00122 2.04584 R32 2.66028 -0.00377 -0.00119 -0.00346 -0.00468 2.65560 R33 2.66920 -0.00462 -0.00132 -0.00452 -0.00587 2.66333 R34 2.64577 -0.00341 -0.00107 -0.00306 -0.00412 2.64165 R35 2.03946 0.00125 0.00049 0.00141 0.00191 2.04137 R36 2.64428 -0.00547 -0.00104 -0.00704 -0.00804 2.63624 R37 2.04583 0.00247 0.00048 0.00495 0.00544 2.05126 R38 2.64703 -0.00473 -0.00113 -0.00547 -0.00657 2.64045 R39 2.04715 0.00229 0.00046 0.00454 0.00500 2.05216 R40 2.64433 -0.00442 -0.00108 -0.00486 -0.00594 2.63839 R41 2.04655 0.00240 0.00047 0.00480 0.00528 2.05183 R42 2.03937 0.00336 0.00054 0.00698 0.00752 2.04689 R43 2.66904 -0.00396 -0.00113 -0.00564 -0.00653 2.66251 R44 2.66423 -0.00894 -0.00119 -0.01310 -0.01406 2.65017 R45 2.63727 -0.00360 -0.00099 -0.00354 -0.00452 2.63275 R46 2.04707 0.00148 0.00033 0.00306 0.00339 2.05046 R47 2.64817 -0.00428 -0.00114 -0.00372 -0.00511 2.64307 R48 2.04798 0.00230 0.00046 0.00455 0.00501 2.05299 R49 2.63769 -0.00381 -0.00106 -0.00311 -0.00441 2.63328 R50 2.04760 0.00212 0.00048 0.00398 0.00446 2.05206 R51 2.65393 -0.00454 -0.00113 -0.00532 -0.00646 2.64747 R52 2.04780 0.00232 0.00050 0.00449 0.00498 2.05278 R53 2.03640 0.00505 0.00043 0.01161 0.01204 2.04844 R54 2.65920 -0.00291 -0.00119 -0.00213 -0.00328 2.65592 R55 2.66442 -0.00591 -0.00118 -0.00755 -0.00869 2.65573 R56 2.64576 -0.00480 -0.00108 -0.00556 -0.00664 2.63911 R57 2.05085 0.00100 0.00029 0.00171 0.00199 2.05284 R58 2.64612 -0.00540 -0.00113 -0.00632 -0.00748 2.63864 R59 2.04806 0.00222 0.00044 0.00440 0.00484 2.05290 R60 2.64435 -0.00473 -0.00109 -0.00524 -0.00638 2.63797 R61 2.04783 0.00197 0.00046 0.00362 0.00408 2.05191 R62 2.64976 -0.00450 -0.00115 -0.00494 -0.00610 2.64366 R63 2.04891 0.00204 0.00044 0.00388 0.00431 2.05322 R64 2.04402 0.00073 0.00044 0.00022 0.00066 2.04469 A1 1.27218 -0.00226 -0.00019 -0.00774 -0.00780 1.26438 A2 1.95928 -0.00169 0.00044 -0.01758 -0.01692 1.94236 A3 1.42498 0.00571 -0.00122 0.03062 0.02974 1.45472 A4 2.49887 -0.00031 -0.00193 0.00982 0.00757 2.50644 A5 1.84144 0.00234 0.00149 0.00476 0.00647 1.84790 A6 2.51073 0.00533 -0.00230 0.04831 0.04564 2.55638 A7 1.62558 0.00109 -0.00088 0.00713 0.00587 1.63145 A8 1.88001 -0.00785 0.00082 -0.05981 -0.05876 1.82125 A9 1.81913 0.00208 0.00155 0.00783 0.00948 1.82861 A10 1.60912 -0.00158 -0.00049 0.00769 0.00663 1.61575 A11 1.75540 0.00419 -0.00004 0.01494 0.01456 1.76996 A12 1.66666 -0.00090 -0.00117 0.00936 0.00842 1.67508 A13 1.91231 0.00627 -0.00130 0.06632 0.06581 1.97812 A14 1.86734 -0.00017 0.00094 0.00834 0.00909 1.87643 A15 2.17966 -0.00458 -0.00075 -0.02049 -0.02286 2.15680 A16 1.92823 -0.00029 0.00096 -0.03140 -0.03134 1.89688 A17 1.88031 0.00050 0.00099 -0.01751 -0.01841 1.86189 A18 1.57624 -0.00090 0.00138 -0.01240 -0.01145 1.56479 A19 2.13137 0.00340 -0.00086 0.01960 0.01861 2.14998 A20 1.84929 -0.00277 0.00124 -0.02602 -0.02460 1.82470 A21 2.14752 -0.00211 -0.00122 -0.00773 -0.00854 2.13899 A22 1.91091 0.00014 -0.00074 -0.00226 -0.00309 1.90782 A23 1.82551 0.00163 0.00037 0.02084 0.02119 1.84670 A24 2.24087 -0.00739 -0.00048 -0.02420 -0.02590 2.21497 A25 1.91199 0.00215 0.00016 0.00738 0.00627 1.91827 A26 2.12992 0.00529 0.00031 0.01928 0.01828 2.14820 A27 2.03090 -0.00141 0.00010 -0.00547 -0.00537 2.02553 A28 1.87688 0.00119 0.00034 0.00272 0.00307 1.87995 A29 1.90710 -0.00053 0.00019 -0.00442 -0.00425 1.90285 A30 1.90679 -0.00146 -0.00011 -0.01057 -0.01070 1.89609 A31 1.95307 -0.00018 -0.00064 0.00433 0.00368 1.95675 A32 1.94624 0.00082 -0.00025 0.00795 0.00769 1.95393 A33 1.87340 0.00008 0.00048 -0.00067 -0.00024 1.87316 A34 1.94679 -0.00075 -0.00002 -0.00461 -0.00463 1.94216 A35 1.93236 0.00010 0.00016 -0.00053 -0.00037 1.93199 A36 1.91066 0.00065 0.00029 0.00307 0.00335 1.91402 A37 1.88765 0.00014 -0.00000 -0.00064 -0.00065 1.88700 A38 1.89214 0.00011 -0.00021 0.00219 0.00199 1.89413 A39 1.89297 -0.00025 -0.00023 0.00066 0.00042 1.89339 A40 2.11096 -0.00638 -0.00013 -0.02079 -0.02092 2.09004 A41 2.09345 0.00834 0.00028 0.02435 0.02463 2.11808 A42 2.07556 -0.00197 -0.00011 -0.00388 -0.00400 2.07157 A43 2.10986 0.00015 -0.00004 -0.00013 -0.00018 2.10968 A44 2.08857 -0.00039 -0.00010 -0.00112 -0.00122 2.08735 A45 2.08475 0.00024 0.00014 0.00123 0.00137 2.08612 A46 2.09225 0.00137 0.00010 0.00355 0.00364 2.09590 A47 2.09126 -0.00063 0.00000 -0.00175 -0.00175 2.08951 A48 2.09967 -0.00074 -0.00010 -0.00180 -0.00190 2.09778 A49 2.08516 0.00018 0.00004 -0.00081 -0.00077 2.08439 A50 2.09813 -0.00002 0.00004 0.00060 0.00063 2.09876 A51 2.09979 -0.00016 -0.00008 0.00026 0.00018 2.09997 A52 2.10211 -0.00024 -0.00011 -0.00098 -0.00109 2.10101 A53 2.09714 -0.00026 -0.00006 -0.00097 -0.00104 2.09611 A54 2.08391 0.00049 0.00018 0.00192 0.00210 2.08601 A55 2.10059 0.00053 0.00013 0.00265 0.00276 2.10335 A56 2.07313 0.00091 0.00028 0.00300 0.00326 2.07639 A57 2.10939 -0.00144 -0.00040 -0.00579 -0.00621 2.10318 A58 2.08140 0.00481 0.00097 0.01290 0.01395 2.09535 A59 2.12754 -0.00284 -0.00089 -0.00593 -0.00675 2.12079 A60 2.07175 -0.00196 -0.00018 -0.00643 -0.00676 2.06500 A61 2.10193 0.00108 0.00009 0.00472 0.00471 2.10664 A62 2.10884 0.00001 -0.00013 0.00107 0.00099 2.10983 A63 2.07241 -0.00109 0.00004 -0.00580 -0.00572 2.06669 A64 2.10123 0.00002 0.00001 0.00018 0.00016 2.10139 A65 2.08150 0.00006 0.00023 -0.00083 -0.00058 2.08092 A66 2.10045 -0.00008 -0.00024 0.00065 0.00042 2.10088 A67 2.08922 -0.00065 -0.00009 -0.00275 -0.00288 2.08634 A68 2.09657 0.00045 0.00014 0.00172 0.00184 2.09841 A69 2.09724 0.00021 -0.00005 0.00126 0.00119 2.09843 A70 2.09593 0.00058 -0.00008 0.00246 0.00230 2.09823 A71 2.10050 -0.00035 0.00002 -0.00147 -0.00144 2.09906 A72 2.08667 -0.00022 0.00005 -0.00083 -0.00077 2.08590 A73 2.10511 0.00100 0.00022 0.00341 0.00349 2.10859 A74 2.10165 -0.00093 -0.00028 -0.00318 -0.00341 2.09824 A75 2.07531 -0.00004 0.00008 0.00027 0.00040 2.07571 A76 2.03748 0.00391 0.00031 0.01884 0.01713 2.05461 A77 2.18734 -0.00725 -0.00079 -0.01347 -0.01666 2.17069 A78 2.02787 0.00401 -0.00014 0.02082 0.01979 2.04766 A79 2.13254 -0.00222 0.00013 -0.01199 -0.01135 2.12119 A80 2.09508 0.00112 -0.00000 0.00534 0.00508 2.10016 A81 2.05556 0.00110 -0.00012 0.00664 0.00626 2.06182 A82 2.10235 -0.00093 -0.00010 -0.00219 -0.00224 2.10011 A83 2.08099 0.00074 0.00021 0.00187 0.00205 2.08304 A84 2.09965 0.00019 -0.00011 0.00035 0.00023 2.09988 A85 2.07179 0.00083 0.00003 0.00549 0.00531 2.07709 A86 2.10448 -0.00045 0.00003 -0.00319 -0.00305 2.10143 A87 2.10690 -0.00038 -0.00006 -0.00231 -0.00226 2.10464 A88 2.10135 0.00029 -0.00006 0.00123 0.00119 2.10254 A89 2.09975 0.00009 -0.00015 0.00164 0.00147 2.10122 A90 2.08208 -0.00038 0.00021 -0.00288 -0.00268 2.07940 A91 2.12994 -0.00199 0.00014 -0.01315 -0.01249 2.11745 A92 2.11707 -0.00153 0.00003 -0.00779 -0.00802 2.10905 A93 2.03616 0.00351 -0.00017 0.02093 0.02051 2.05667 A94 2.08417 -0.00517 0.00092 -0.02288 -0.02237 2.06180 A95 2.14677 0.00547 -0.00099 0.02550 0.02413 2.17090 A96 2.04985 -0.00021 0.00002 0.00047 0.00031 2.05016 A97 2.11762 0.00082 0.00001 0.00329 0.00338 2.12101 A98 2.10239 -0.00046 0.00014 -0.00261 -0.00254 2.09985 A99 2.06286 -0.00035 -0.00015 -0.00043 -0.00064 2.06222 A100 2.10229 -0.00097 -0.00009 -0.00376 -0.00384 2.09845 A101 2.08343 0.00065 0.00006 0.00273 0.00277 2.08620 A102 2.09745 0.00032 0.00002 0.00107 0.00108 2.09852 A103 2.07835 0.00013 0.00011 -0.00006 0.00002 2.07836 A104 2.10099 -0.00008 -0.00004 -0.00013 -0.00015 2.10084 A105 2.10370 -0.00005 -0.00007 0.00026 0.00020 2.10390 A106 2.09840 0.00111 -0.00011 0.00473 0.00463 2.10302 A107 2.09582 -0.00020 -0.00001 -0.00003 -0.00004 2.09578 A108 2.08895 -0.00091 0.00012 -0.00471 -0.00460 2.08435 A109 2.11900 -0.00087 0.00005 -0.00454 -0.00439 2.11460 A110 2.09574 0.00084 -0.00008 0.00466 0.00452 2.10027 A111 2.06812 0.00002 0.00003 -0.00028 -0.00031 2.06781 D1 -0.10747 0.00051 -0.00010 0.01766 0.01726 -0.09021 D2 1.64052 0.00269 0.00138 0.02435 0.02581 1.66633 D3 -2.79616 -0.00354 0.00177 -0.02791 -0.02566 -2.82182 D4 -1.35727 0.00168 0.00024 0.02381 0.02421 -1.33306 D5 0.09929 -0.00050 0.00016 -0.01664 -0.01617 0.08313 D6 2.37405 -0.00215 -0.00076 -0.02635 -0.02686 2.34719 D7 -1.82750 -0.00005 0.00022 -0.00754 -0.00717 -1.83467 D8 -1.80345 0.00226 0.00005 0.00460 0.00487 -1.79858 D9 0.47130 0.00061 -0.00087 -0.00512 -0.00583 0.46548 D10 2.55294 0.00271 0.00012 0.01370 0.01387 2.56681 D11 0.92346 -0.00070 0.00060 -0.04151 -0.04123 0.88223 D12 -3.08497 -0.00235 -0.00032 -0.05123 -0.05193 -3.13690 D13 -1.00333 -0.00026 0.00067 -0.03242 -0.03223 -1.03557 D14 2.63484 -0.00056 -0.00149 -0.00640 -0.00779 2.62705 D15 -1.37359 -0.00221 -0.00241 -0.01611 -0.01849 -1.39207 D16 0.70805 -0.00011 -0.00142 0.00270 0.00120 0.70926 D17 -0.74789 0.00058 -0.00111 -0.02130 -0.02211 -0.77000 D18 2.31690 0.00061 -0.00216 -0.01333 -0.01514 2.30176 D19 0.60484 -0.00140 -0.00067 -0.03150 -0.03175 0.57309 D20 -2.61356 -0.00137 -0.00172 -0.02353 -0.02478 -2.63834 D21 -2.28462 -0.00219 -0.00020 -0.02647 -0.02756 -2.31218 D22 0.78018 -0.00216 -0.00125 -0.01850 -0.02060 0.75958 D23 2.30497 0.00111 -0.00055 -0.01998 -0.02045 2.28452 D24 -0.91342 0.00114 -0.00159 -0.01201 -0.01348 -0.92690 D25 0.97126 0.00161 -0.00215 0.08207 0.07996 1.05122 D26 -1.89645 -0.00214 0.00003 -0.03679 -0.03622 -1.93268 D27 0.18315 0.00334 -0.00274 0.11213 0.10937 0.29253 D28 -2.68456 -0.00040 -0.00056 -0.00673 -0.00681 -2.69137 D29 2.90496 0.00174 -0.00210 0.07449 0.07193 2.97689 D30 0.03725 -0.00200 0.00008 -0.04436 -0.04425 -0.00700 D31 -1.53355 0.00238 -0.00051 0.07766 0.07660 -1.45696 D32 1.88192 -0.00136 0.00167 -0.04120 -0.03958 1.84233 D33 -0.24013 -0.00202 0.00016 -0.01811 -0.01803 -0.25816 D34 2.97781 -0.00342 0.00085 -0.06714 -0.06640 2.91142 D35 -1.37930 0.00020 0.00059 -0.00934 -0.00853 -1.38783 D36 1.83864 -0.00119 0.00128 -0.05837 -0.05689 1.78175 D37 3.03872 -0.00281 -0.00090 -0.01735 -0.01829 3.02043 D38 -0.02652 -0.00421 -0.00022 -0.06639 -0.06666 -0.09318 D39 1.13809 0.00552 -0.00182 0.04166 0.03978 1.17787 D40 -1.92715 0.00412 -0.00113 -0.00737 -0.00859 -1.93574 D41 0.13037 -0.00032 0.00004 -0.01933 -0.01925 0.11112 D42 -2.14010 0.00274 0.00177 -0.02920 -0.02816 -2.16826 D43 2.10930 -0.00101 0.00081 -0.04751 -0.04756 2.06174 D44 -0.11683 0.00084 -0.00013 0.01993 0.01936 -0.09747 D45 -2.37928 -0.00170 0.00051 0.00896 0.00927 -2.37001 D46 1.75189 -0.00244 0.00158 -0.01271 -0.01135 1.74055 D47 1.95144 0.00608 -0.00291 0.10494 0.10132 2.05276 D48 -0.31101 0.00354 -0.00226 0.09397 0.09123 -0.21978 D49 -2.46302 0.00280 -0.00120 0.07230 0.07061 -2.39241 D50 -2.04444 0.00148 -0.00085 0.01433 0.01351 -2.03093 D51 1.97630 -0.00106 -0.00020 0.00336 0.00342 1.97972 D52 -0.17571 -0.00180 0.00086 -0.01831 -0.01720 -0.19291 D53 -2.93192 -0.00174 -0.00167 -0.04168 -0.04339 -2.97531 D54 0.12267 -0.00188 -0.00121 -0.04611 -0.04738 0.07529 D55 1.39967 -0.00305 0.00127 -0.10036 -0.09875 1.30092 D56 -1.82892 -0.00320 0.00174 -0.10478 -0.10274 -1.93167 D57 -0.90634 0.00166 -0.00076 -0.00632 -0.00734 -0.91368 D58 2.14824 0.00152 -0.00029 -0.01075 -0.01133 2.13692 D59 -2.02208 -0.00040 -0.00023 -0.00530 -0.00477 -2.02685 D60 1.08888 0.00190 0.00089 0.08747 0.08841 1.17729 D61 -0.02223 -0.00047 -0.00010 -0.01249 -0.01246 -0.03468 D62 3.08873 0.00183 0.00102 0.08028 0.08073 -3.11373 D63 2.16803 -0.00032 -0.00164 -0.00126 -0.00273 2.16530 D64 -1.00420 0.00198 -0.00052 0.09151 0.09045 -0.91375 D65 -3.13999 -0.00074 -0.00088 -0.03524 -0.03715 3.10604 D66 -0.02672 0.00113 0.00018 0.04965 0.05086 0.02414 D67 -2.98516 0.00004 0.00020 -0.00656 -0.00637 -2.99153 D68 -0.86176 0.00023 -0.00026 -0.00227 -0.00256 -0.86432 D69 1.18306 -0.00082 0.00037 -0.01166 -0.01126 1.17180 D70 -1.12359 0.00053 -0.00014 0.01778 0.01764 -1.10595 D71 0.97941 0.00026 -0.00005 0.01352 0.01347 0.99288 D72 3.06547 0.00043 -0.00005 0.01595 0.01590 3.08138 D73 3.06512 0.00052 -0.00021 0.01889 0.01869 3.08381 D74 -1.11506 0.00026 -0.00011 0.01462 0.01452 -1.10055 D75 0.97101 0.00043 -0.00012 0.01706 0.01694 0.98795 D76 0.96644 -0.00002 -0.00021 0.01124 0.01101 0.97746 D77 3.06944 -0.00029 -0.00012 0.00697 0.00684 3.07629 D78 -1.12767 -0.00012 -0.00013 0.00940 0.00927 -1.11840 D79 3.09744 -0.00012 0.00052 -0.01279 -0.01222 3.08521 D80 -0.04844 -0.00039 0.00055 -0.01803 -0.01742 -0.06586 D81 0.04197 -0.00049 0.00004 -0.00981 -0.00977 0.03220 D82 -3.10390 -0.00076 0.00008 -0.01505 -0.01497 -3.11887 D83 -3.09651 0.00079 -0.00045 0.01470 0.01431 -3.08219 D84 0.03187 0.00028 -0.00022 0.00301 0.00280 0.03467 D85 -0.04016 0.00041 0.00001 0.00949 0.00950 -0.03066 D86 3.08822 -0.00010 0.00024 -0.00221 -0.00201 3.08621 D87 -0.01487 0.00014 -0.00003 0.00255 0.00255 -0.01232 D88 3.12790 0.00007 -0.00002 0.00217 0.00217 3.13007 D89 3.13100 0.00041 -0.00007 0.00778 0.00775 3.13874 D90 -0.00942 0.00034 -0.00006 0.00741 0.00737 -0.00205 D91 -0.01427 0.00016 -0.00003 0.00480 0.00478 -0.00949 D92 -3.14067 0.00000 -0.00001 0.00103 0.00101 -3.13965 D93 3.12614 0.00022 -0.00004 0.00518 0.00516 3.13130 D94 -0.00025 0.00007 -0.00002 0.00141 0.00139 0.00114 D95 0.01593 -0.00023 0.00008 -0.00507 -0.00500 0.01093 D96 -3.11869 -0.00002 -0.00011 -0.00037 -0.00050 -3.11919 D97 -3.14087 -0.00008 0.00006 -0.00130 -0.00123 3.14109 D98 0.00769 0.00013 -0.00013 0.00340 0.00327 0.01097 D99 0.01164 -0.00005 -0.00007 -0.00215 -0.00221 0.00942 D100 -3.11647 0.00045 -0.00030 0.00972 0.00940 -3.10706 D101 -3.13688 -0.00027 0.00012 -0.00682 -0.00670 3.13961 D102 0.01821 0.00023 -0.00011 0.00505 0.00492 0.02312 D103 3.03855 0.00112 -0.00101 0.03410 0.03316 3.07172 D104 -0.10718 0.00096 -0.00127 0.03098 0.02974 -0.07743 D105 -0.02871 0.00114 0.00007 0.02639 0.02645 -0.00225 D106 3.10875 0.00098 -0.00020 0.02328 0.02304 3.13178 D107 -3.01533 -0.00183 0.00145 -0.04709 -0.04556 -3.06089 D108 0.17768 -0.00249 0.00075 -0.05874 -0.05788 0.11980 D109 0.04987 -0.00152 0.00050 -0.03834 -0.03783 0.01205 D110 -3.04030 -0.00217 -0.00020 -0.04998 -0.05015 -3.09045 D111 -0.01286 -0.00011 -0.00040 -0.00047 -0.00091 -0.01377 D112 3.12838 -0.00002 -0.00030 0.00091 0.00058 3.12896 D113 3.13279 0.00004 -0.00014 0.00256 0.00241 3.13520 D114 -0.00916 0.00014 -0.00004 0.00394 0.00390 -0.00525 D115 0.03386 -0.00055 0.00018 -0.01406 -0.01391 0.01996 D116 -3.12687 0.00004 0.00011 0.00033 0.00047 -3.12640 D117 -3.10737 -0.00064 0.00008 -0.01546 -0.01542 -3.12279 D118 0.01508 -0.00006 0.00001 -0.00106 -0.00104 0.01404 D119 -0.01272 0.00016 0.00037 0.00213 0.00255 -0.01017 D120 3.11476 0.00064 0.00009 0.01533 0.01550 3.13026 D121 -3.13516 -0.00043 0.00043 -0.01227 -0.01183 3.13619 D122 -0.00769 0.00005 0.00016 0.00093 0.00112 -0.00657 D123 -0.02949 0.00083 -0.00072 0.02420 0.02357 -0.00593 D124 3.06145 0.00145 -0.00004 0.03557 0.03562 3.09707 D125 3.12611 0.00035 -0.00045 0.01111 0.01072 3.13683 D126 -0.06614 0.00097 0.00024 0.02248 0.02277 -0.04337 D127 -2.92781 -0.00207 0.00220 -0.09562 -0.09488 -3.02270 D128 0.21005 -0.00225 0.00202 -0.09777 -0.09702 0.11303 D129 -0.03468 -0.00050 0.00005 0.00669 0.00715 -0.02753 D130 3.10319 -0.00068 -0.00012 0.00454 0.00502 3.10820 D131 2.88466 0.00432 -0.00229 0.11723 0.11418 2.99884 D132 -0.26244 0.00410 -0.00220 0.11675 0.11404 -0.14840 D133 0.01560 0.00059 -0.00021 -0.00081 -0.00124 0.01436 D134 -3.13150 0.00037 -0.00012 -0.00129 -0.00137 -3.13287 D135 0.03588 0.00007 0.00001 -0.00739 -0.00766 0.02822 D136 -3.12657 -0.00007 0.00002 -0.00560 -0.00562 -3.13218 D137 -3.10207 0.00024 0.00018 -0.00529 -0.00557 -3.10763 D138 0.01867 0.00011 0.00020 -0.00349 -0.00352 0.01515 D139 -0.01604 0.00015 0.00008 0.00123 0.00138 -0.01465 D140 3.11863 -0.00007 0.00014 0.00018 0.00045 3.11908 D141 -3.13655 0.00028 0.00006 -0.00060 -0.00070 -3.13725 D142 -0.00189 0.00005 0.00012 -0.00165 -0.00163 -0.00352 D143 -0.00259 -0.00008 -0.00023 0.00436 0.00430 0.00171 D144 3.13396 -0.00015 0.00002 0.00061 0.00063 3.13459 D145 -3.13724 0.00015 -0.00029 0.00542 0.00524 -3.13201 D146 -0.00070 0.00007 -0.00003 0.00167 0.00156 0.00087 D147 0.00242 -0.00029 0.00031 -0.00452 -0.00430 -0.00188 D148 -3.13391 -0.00007 0.00022 -0.00398 -0.00408 -3.13799 D149 -3.13418 -0.00022 0.00006 -0.00082 -0.00068 -3.13486 D150 0.01268 0.00000 -0.00003 -0.00028 -0.00047 0.01221 D151 -3.03047 -0.00195 0.00110 -0.05329 -0.05159 -3.08207 D152 0.13838 -0.00236 0.00116 -0.06452 -0.06286 0.07552 D153 0.03897 -0.00037 0.00038 -0.00578 -0.00547 0.03350 D154 -3.07536 -0.00077 0.00045 -0.01701 -0.01674 -3.09210 D155 3.03069 0.00139 -0.00081 0.04736 0.04711 3.07780 D156 -0.13889 0.00110 -0.00078 0.04054 0.04020 -0.09870 D157 -0.03596 0.00022 -0.00020 0.00021 -0.00002 -0.03599 D158 3.07764 -0.00006 -0.00017 -0.00660 -0.00693 3.07071 D159 -0.01071 0.00029 -0.00033 0.00700 0.00678 -0.00393 D160 3.13631 -0.00001 -0.00007 -0.00142 -0.00149 3.13482 D161 3.10422 0.00069 -0.00039 0.01795 0.01778 3.12200 D162 -0.03194 0.00039 -0.00013 0.00953 0.00951 -0.02243 D163 -0.02180 -0.00001 0.00008 -0.00220 -0.00217 -0.02397 D164 3.13770 -0.00024 0.00027 -0.00707 -0.00686 3.13084 D165 3.11431 0.00030 -0.00018 0.00630 0.00617 3.12048 D166 -0.00937 0.00007 0.00001 0.00142 0.00148 -0.00789 D167 0.02476 -0.00015 0.00010 -0.00336 -0.00331 0.02144 D168 -3.11033 -0.00012 0.00010 -0.00121 -0.00107 -3.11140 D169 -3.13478 0.00009 -0.00009 0.00152 0.00138 -3.13340 D170 0.01332 0.00011 -0.00009 0.00366 0.00362 0.01694 D171 0.00459 0.00007 -0.00003 0.00445 0.00451 0.00910 D172 -3.10944 0.00033 -0.00006 0.01109 0.01122 -3.09822 D173 3.13970 0.00004 -0.00003 0.00234 0.00230 -3.14118 D174 0.02567 0.00031 -0.00006 0.00897 0.00901 0.03468 Item Value Threshold Converged? Maximum Force 0.009014 0.000450 NO RMS Force 0.002449 0.000300 NO Maximum Displacement 0.707861 0.001800 NO RMS Displacement 0.148338 0.001200 NO Predicted change in Energy=-8.144367D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.597422 0.397605 -0.209685 2 8 0 0.522483 1.515863 -1.000303 3 6 0 1.489089 0.600212 -1.566805 4 6 0 0.727060 -0.685102 -1.198704 5 6 0 1.410524 -1.892954 -0.609801 6 8 0 2.596595 -2.023945 -0.389458 7 8 0 0.508047 -2.886506 -0.418283 8 6 0 1.031904 -4.127594 0.101068 9 6 0 -0.079445 -5.160061 0.038883 10 1 0 -0.918164 -4.879405 0.681684 11 1 0 -0.454218 -5.263467 -0.983496 12 1 0 0.301812 -6.132293 0.368932 13 1 0 1.901833 -4.423063 -0.491674 14 1 0 1.377725 -3.959677 1.126336 15 1 0 0.184228 -1.048408 -2.077409 16 6 0 2.917462 0.885558 -1.129620 17 6 0 3.982633 0.213766 -1.748878 18 6 0 5.303847 0.505425 -1.413729 19 6 0 5.584646 1.489592 -0.458990 20 6 0 4.532226 2.181035 0.143088 21 6 0 3.206761 1.885306 -0.193757 22 1 0 2.390153 2.441999 0.248167 23 1 0 4.738399 2.961514 0.870189 24 1 0 6.613207 1.720266 -0.197133 25 1 0 6.113415 -0.033507 -1.896958 26 1 0 3.775156 -0.550045 -2.493140 27 1 0 1.462506 0.724688 -2.656627 28 6 0 -0.187981 0.190216 1.570547 29 6 0 1.148225 0.017329 1.969903 30 6 0 1.484144 -0.058260 3.324736 31 6 0 0.496997 0.053518 4.304116 32 6 0 -0.836922 0.218016 3.922071 33 6 0 -1.177741 0.282301 2.569660 34 1 0 -2.222261 0.368159 2.296054 35 1 0 -1.616044 0.295695 4.674304 36 1 0 0.762898 0.008527 5.356052 37 1 0 2.522370 -0.203904 3.606066 38 1 0 1.938952 -0.067265 1.238792 39 6 0 -1.791170 1.916713 -0.252783 40 6 0 -2.124276 2.452939 -1.512389 41 6 0 -2.862366 3.628499 -1.631812 42 6 0 -3.265248 4.328523 -0.489938 43 6 0 -2.932464 3.822860 0.765181 44 6 0 -2.203416 2.632114 0.880800 45 1 0 -1.970787 2.275775 1.877762 46 1 0 -3.228319 4.351635 1.666782 47 1 0 -3.822598 5.255925 -0.581993 48 1 0 -3.106833 4.005588 -2.620900 49 1 0 -1.802919 1.955965 -2.421834 50 6 0 -2.021920 -0.840330 -0.530310 51 6 0 -2.656956 -0.809705 -1.783739 52 6 0 -3.749172 -1.631852 -2.069243 53 6 0 -4.235332 -2.515575 -1.103653 54 6 0 -3.596891 -2.584545 0.135833 55 6 0 -2.501125 -1.761449 0.416749 56 1 0 -2.005535 -1.870523 1.372376 57 1 0 -3.944148 -3.286517 0.888941 58 1 0 -5.090604 -3.148651 -1.319831 59 1 0 -4.219500 -1.577047 -3.046963 60 1 0 -2.294953 -0.148291 -2.565768 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1497110 0.1173426 0.0947173 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3632.9378425739 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.62D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93710/Gau-95540.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.997765 0.032117 0.012589 -0.057221 Ang= 7.66 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.31306633 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T 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 15 -0.005717253 0.009465304 0.001780647 2 8 0.003206571 -0.002132038 -0.005066089 3 6 -0.005050331 0.002201471 -0.000177527 4 6 0.009003216 -0.005685119 -0.001606633 5 6 0.002023193 0.007153163 0.001509075 6 8 -0.002127445 -0.003187277 -0.002310314 7 8 -0.001075793 -0.000839713 0.000600845 8 6 0.000120707 -0.000640539 -0.001055819 9 6 0.000045743 -0.000612184 0.000731580 10 1 -0.000702206 0.000218434 -0.000080358 11 1 0.000519050 0.000387528 0.000077597 12 1 0.000003017 -0.000114965 -0.000397632 13 1 0.000470476 0.000576724 0.000444377 14 1 0.000017991 -0.000494152 -0.000227683 15 1 -0.000924633 0.000364792 -0.001156572 16 6 -0.000445858 -0.000988228 -0.000323893 17 6 -0.000619280 -0.000785640 0.000894083 18 6 -0.002547770 0.000674174 -0.000710848 19 6 -0.001016854 0.001943465 -0.001205241 20 6 0.001557289 0.000672389 -0.000054875 21 6 0.002419886 0.000594038 0.000460606 22 1 -0.001403753 -0.000055791 -0.000652958 23 1 -0.000357534 -0.000379375 0.000100909 24 1 0.000143890 -0.000404583 0.000303615 25 1 0.000569220 -0.000087937 0.000193544 26 1 0.000235845 -0.000123766 -0.000410166 27 1 0.000017340 0.000884918 0.001398558 28 6 -0.001898681 -0.002985473 0.001582274 29 6 -0.002506516 0.000315749 -0.002450455 30 6 -0.000681233 0.001545516 -0.000576685 31 6 0.000472788 0.001464972 0.000913794 32 6 0.001743566 0.000326639 0.000884669 33 6 0.005175828 -0.002184667 -0.003621983 34 1 0.000606351 -0.000179619 -0.000758322 35 1 -0.000247796 0.000012565 -0.000626699 36 1 -0.000095759 -0.000345589 -0.000413324 37 1 0.000022006 -0.000527618 0.000409842 38 1 0.000732793 0.000144625 0.001819809 39 6 0.000496769 -0.006920090 0.005767199 40 6 -0.001239652 0.000343073 -0.003196556 41 6 -0.000703359 -0.001221129 -0.001038655 42 6 0.001935684 -0.000674820 -0.001154705 43 6 0.001970546 0.002043135 0.000165572 44 6 -0.000672306 0.002490635 -0.000680587 45 1 -0.000938297 0.000606590 0.005232802 46 1 -0.000744876 -0.000075565 0.000054940 47 1 -0.000543694 0.000285886 0.000043489 48 1 -0.000366605 0.000332286 0.000466798 49 1 0.000232639 -0.001203443 0.001539353 50 6 -0.002710468 0.000187914 -0.001114723 51 6 0.001516101 0.000045126 -0.001033765 52 6 0.000286481 -0.001664880 -0.000029722 53 6 -0.000080691 -0.002055633 0.001427217 54 6 0.000609197 0.001295341 0.002049990 55 6 0.002145213 0.000870658 0.002273531 56 1 -0.001594371 -0.001674122 -0.000021677 57 1 -0.000260733 -0.000255112 -0.000488269 58 1 0.000062532 0.000267668 -0.000479537 59 1 0.000139244 0.000439771 0.000084072 60 1 -0.001227423 0.000344515 -0.000088518 ------------------------------------------------------------------- Cartesian Forces: Max 0.009465304 RMS 0.001995339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008681732 RMS 0.001536988 Search for a local minimum. Step number 4 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.26D-03 DEPred=-8.14D-03 R= 7.69D-01 TightC=F SS= 1.41D+00 RLast= 4.95D-01 DXNew= 1.4270D+00 1.4850D+00 Trust test= 7.69D-01 RLast= 4.95D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00310 0.00381 0.00406 0.00442 0.00480 Eigenvalues --- 0.00549 0.00791 0.01028 0.01476 0.01562 Eigenvalues --- 0.01611 0.01675 0.01850 0.02009 0.02172 Eigenvalues --- 0.02536 0.02817 0.02823 0.02828 0.02828 Eigenvalues --- 0.02834 0.02835 0.02841 0.02842 0.02843 Eigenvalues --- 0.02846 0.02847 0.02851 0.02852 0.02853 Eigenvalues --- 0.02858 0.02858 0.02859 0.02860 0.02861 Eigenvalues --- 0.02864 0.02865 0.02867 0.02868 0.02868 Eigenvalues --- 0.02871 0.02871 0.02872 0.02875 0.02875 Eigenvalues --- 0.02879 0.02898 0.03000 0.03067 0.04099 Eigenvalues --- 0.04195 0.04306 0.05234 0.05497 0.05519 Eigenvalues --- 0.05640 0.05904 0.06722 0.08628 0.09823 Eigenvalues --- 0.10549 0.11383 0.13185 0.13659 0.14201 Eigenvalues --- 0.15513 0.15984 0.15986 0.15993 0.15994 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 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 0.16024 0.16225 0.19173 Eigenvalues --- 0.20447 0.21915 0.21973 0.21993 0.21997 Eigenvalues --- 0.21998 0.21999 0.22000 0.22000 0.22010 Eigenvalues --- 0.22180 0.22308 0.22483 0.23346 0.23451 Eigenvalues --- 0.23522 0.23682 0.24081 0.24784 0.24901 Eigenvalues --- 0.24995 0.25000 0.25005 0.25832 0.27575 Eigenvalues --- 0.28993 0.29570 0.30441 0.31079 0.31704 Eigenvalues --- 0.31792 0.32001 0.32034 0.32049 0.32128 Eigenvalues --- 0.32143 0.32905 0.33102 0.33146 0.33178 Eigenvalues --- 0.33204 0.33237 0.33243 0.33248 0.33264 Eigenvalues --- 0.33278 0.33289 0.33300 0.33306 0.33314 Eigenvalues --- 0.33431 0.33540 0.33582 0.33720 0.33830 Eigenvalues --- 0.34008 0.37809 0.42849 0.49951 0.50296 Eigenvalues --- 0.50382 0.50516 0.50520 0.50792 0.50832 Eigenvalues --- 0.51016 0.52196 0.53372 0.56014 0.56316 Eigenvalues --- 0.56348 0.56437 0.56518 0.56588 0.56610 Eigenvalues --- 0.56629 0.56746 0.56882 0.56950 0.56971 Eigenvalues --- 0.57034 0.57075 0.57092 1.00066 RFO step: Lambda=-9.24329607D-03 EMin= 3.09544487D-03 Quartic linear search produced a step of -0.06291. Iteration 1 RMS(Cart)= 0.12455837 RMS(Int)= 0.00469761 Iteration 2 RMS(Cart)= 0.00958771 RMS(Int)= 0.00019990 Iteration 3 RMS(Cart)= 0.00004430 RMS(Int)= 0.00019924 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34314 -0.00633 0.00197 -0.04021 -0.03825 3.30489 R2 3.73414 0.00283 -0.00219 0.03135 0.02906 3.76320 R3 3.47416 0.00261 -0.00061 0.01840 0.01779 3.49194 R4 3.65191 0.00062 0.00180 -0.02176 -0.01995 3.63196 R5 3.61747 -0.00351 0.00007 -0.01671 -0.01664 3.60084 R6 2.73434 -0.00287 0.00132 -0.01939 -0.01797 2.71638 R7 2.90810 0.00168 0.00143 -0.01279 -0.01131 2.89679 R8 2.87388 -0.00192 -0.00029 0.00284 0.00255 2.87643 R9 2.07347 0.00146 -0.00078 0.01525 0.01447 2.08794 R10 2.84894 -0.00147 0.00127 -0.01907 -0.01779 2.83115 R11 2.06904 0.00014 -0.00050 0.00830 0.00779 2.07683 R12 2.29310 0.00059 -0.00014 0.00192 0.00179 2.29489 R13 2.56216 -0.00070 0.00010 -0.00189 -0.00178 2.56037 R14 2.72832 0.00093 -0.00043 0.00468 0.00426 2.73257 R15 2.86899 -0.00035 -0.00022 0.00313 0.00291 2.87191 R16 2.06614 0.00056 -0.00048 0.00979 0.00931 2.07545 R17 2.06920 0.00049 -0.00045 0.00904 0.00859 2.07778 R18 2.06613 0.00066 -0.00034 0.00789 0.00754 2.07367 R19 2.06699 0.00053 -0.00041 0.00845 0.00803 2.07502 R20 2.06968 0.00028 -0.00043 0.00780 0.00737 2.07705 R21 2.65194 -0.00154 0.00044 -0.01085 -0.01041 2.64153 R22 2.64496 -0.00152 -0.00009 -0.00242 -0.00251 2.64246 R23 2.63411 -0.00185 0.00039 -0.01045 -0.01006 2.62406 R24 2.05310 0.00018 -0.00035 0.00648 0.00614 2.05923 R25 2.64491 -0.00128 0.00040 -0.01093 -0.01053 2.63438 R26 2.05221 0.00061 -0.00023 0.00612 0.00589 2.05810 R27 2.63763 -0.00198 0.00060 -0.01387 -0.01326 2.62436 R28 2.05252 0.00052 -0.00024 0.00610 0.00585 2.05838 R29 2.64412 -0.00125 0.00030 -0.00847 -0.00818 2.63594 R30 2.05306 0.00053 -0.00032 0.00705 0.00674 2.05979 R31 2.04584 0.00149 -0.00008 0.00520 0.00512 2.05096 R32 2.65560 -0.00166 0.00029 -0.00976 -0.00938 2.64622 R33 2.66333 -0.00152 0.00037 -0.01094 -0.01048 2.65285 R34 2.64165 -0.00131 0.00026 -0.00841 -0.00816 2.63349 R35 2.04137 0.00176 -0.00012 0.00780 0.00768 2.04904 R36 2.63624 -0.00161 0.00051 -0.01135 -0.01093 2.62531 R37 2.05126 0.00056 -0.00034 0.00747 0.00712 2.05839 R38 2.64045 -0.00157 0.00041 -0.01050 -0.01017 2.63028 R39 2.05216 0.00049 -0.00031 0.00687 0.00655 2.05871 R40 2.63839 -0.00142 0.00037 -0.00997 -0.00960 2.62879 R41 2.05183 0.00060 -0.00033 0.00741 0.00708 2.05891 R42 2.04689 -0.00019 -0.00047 0.00762 0.00715 2.05404 R43 2.66251 -0.00095 0.00041 -0.00892 -0.00839 2.65411 R44 2.65017 -0.00067 0.00088 -0.01534 -0.01432 2.63585 R45 2.63275 -0.00076 0.00028 -0.00756 -0.00728 2.62547 R46 2.05046 0.00006 -0.00021 0.00374 0.00353 2.05398 R47 2.64307 -0.00297 0.00032 -0.01178 -0.01159 2.63148 R48 2.05299 0.00053 -0.00032 0.00698 0.00667 2.05966 R49 2.63328 -0.00276 0.00028 -0.01087 -0.01072 2.62256 R50 2.05206 0.00059 -0.00028 0.00681 0.00653 2.05859 R51 2.64747 -0.00082 0.00041 -0.00949 -0.00907 2.63840 R52 2.05278 0.00066 -0.00031 0.00747 0.00716 2.05994 R53 2.04844 -0.00346 -0.00076 0.00300 0.00224 2.05068 R54 2.65592 -0.00083 0.00021 -0.00727 -0.00701 2.64891 R55 2.65573 -0.00326 0.00055 -0.01492 -0.01432 2.64141 R56 2.63911 -0.00166 0.00042 -0.01062 -0.01020 2.62891 R57 2.05284 -0.00005 -0.00013 0.00241 0.00228 2.05512 R58 2.63864 -0.00096 0.00047 -0.01049 -0.01007 2.62857 R59 2.05290 0.00046 -0.00030 0.00661 0.00631 2.05920 R60 2.63797 -0.00163 0.00040 -0.01071 -0.01036 2.62761 R61 2.05191 0.00053 -0.00026 0.00630 0.00604 2.05795 R62 2.64366 -0.00147 0.00038 -0.01031 -0.00993 2.63373 R63 2.05322 0.00054 -0.00027 0.00643 0.00616 2.05938 R64 2.04469 0.00172 -0.00004 0.00649 0.00645 2.05114 A1 1.26438 0.00147 0.00049 -0.00465 -0.00414 1.26024 A2 1.94236 0.00058 0.00106 -0.00747 -0.00660 1.93576 A3 1.45472 -0.00324 -0.00187 0.01233 0.01049 1.46521 A4 2.50644 0.00095 -0.00048 0.00691 0.00600 2.51245 A5 1.84790 -0.00440 -0.00041 -0.02350 -0.02395 1.82396 A6 2.55638 -0.00219 -0.00287 0.01936 0.01641 2.57279 A7 1.63145 -0.00087 -0.00037 -0.01031 -0.01072 1.62073 A8 1.82125 0.00650 0.00370 0.00073 0.00454 1.82579 A9 1.82861 -0.00189 -0.00060 -0.00407 -0.00495 1.82366 A10 1.61575 0.00207 -0.00042 0.02150 0.02087 1.63662 A11 1.76996 0.00075 -0.00092 0.01579 0.01480 1.78476 A12 1.67508 0.00183 -0.00053 0.00514 0.00476 1.67984 A13 1.97812 -0.00273 -0.00414 0.03232 0.02834 2.00645 A14 1.87643 0.00031 -0.00057 0.00666 0.00602 1.88245 A15 2.15680 0.00019 0.00144 -0.01910 -0.01787 2.13892 A16 1.89688 0.00033 0.00197 -0.01193 -0.01013 1.88675 A17 1.86189 0.00017 0.00116 -0.00868 -0.00784 1.85405 A18 1.56479 -0.00395 0.00072 -0.01474 -0.01416 1.55063 A19 2.14998 -0.00065 -0.00117 -0.00410 -0.00519 2.14479 A20 1.82470 0.00104 0.00155 -0.01584 -0.01419 1.81050 A21 2.13899 0.00432 0.00054 0.00768 0.00814 2.14712 A22 1.90782 -0.00014 0.00019 0.00016 0.00011 1.90793 A23 1.84670 -0.00096 -0.00133 0.01967 0.01819 1.86489 A24 2.21497 0.00196 0.00163 -0.01370 -0.01342 2.20154 A25 1.91827 -0.00027 -0.00039 0.00714 0.00538 1.92364 A26 2.14820 -0.00151 -0.00115 0.01175 0.00922 2.15742 A27 2.02553 0.00053 0.00034 -0.00214 -0.00180 2.02373 A28 1.87995 -0.00056 -0.00019 0.00122 0.00103 1.88098 A29 1.90285 0.00014 0.00027 -0.00243 -0.00216 1.90069 A30 1.89609 0.00025 0.00067 -0.00726 -0.00658 1.88951 A31 1.95675 0.00008 -0.00023 0.00005 -0.00019 1.95656 A32 1.95393 -0.00005 -0.00048 0.00409 0.00361 1.95754 A33 1.87316 0.00016 0.00002 0.00384 0.00384 1.87700 A34 1.94216 -0.00025 0.00029 -0.00474 -0.00444 1.93772 A35 1.93199 0.00001 0.00002 0.00038 0.00040 1.93239 A36 1.91402 0.00030 -0.00021 0.00516 0.00495 1.91897 A37 1.88700 0.00009 0.00004 -0.00019 -0.00015 1.88685 A38 1.89413 -0.00001 -0.00013 0.00073 0.00061 1.89474 A39 1.89339 -0.00015 -0.00003 -0.00136 -0.00139 1.89200 A40 2.09004 0.00106 0.00132 -0.01692 -0.01560 2.07444 A41 2.11808 -0.00163 -0.00155 0.01991 0.01835 2.13643 A42 2.07157 0.00055 0.00025 -0.00353 -0.00329 2.06828 A43 2.10968 -0.00071 0.00001 -0.00147 -0.00147 2.10821 A44 2.08735 0.00040 0.00008 -0.00055 -0.00048 2.08687 A45 2.08612 0.00031 -0.00009 0.00199 0.00190 2.08803 A46 2.09590 0.00035 -0.00023 0.00444 0.00421 2.10011 A47 2.08951 -0.00016 0.00011 -0.00178 -0.00167 2.08784 A48 2.09778 -0.00019 0.00012 -0.00266 -0.00254 2.09524 A49 2.08439 0.00028 0.00005 -0.00002 0.00003 2.08441 A50 2.09876 -0.00016 -0.00004 0.00022 0.00018 2.09895 A51 2.09997 -0.00012 -0.00001 -0.00016 -0.00018 2.09980 A52 2.10101 -0.00043 0.00007 -0.00237 -0.00231 2.09870 A53 2.09611 0.00020 0.00007 -0.00072 -0.00065 2.09546 A54 2.08601 0.00023 -0.00013 0.00307 0.00294 2.08895 A55 2.10335 -0.00005 -0.00017 0.00323 0.00305 2.10640 A56 2.07639 0.00016 -0.00021 0.00496 0.00476 2.08114 A57 2.10318 -0.00011 0.00039 -0.00830 -0.00791 2.09528 A58 2.09535 -0.00357 -0.00088 0.00489 0.00326 2.09861 A59 2.12079 0.00481 0.00042 0.00754 0.00722 2.12801 A60 2.06500 -0.00111 0.00042 -0.00853 -0.00845 2.05655 A61 2.10664 0.00084 -0.00030 0.00606 0.00592 2.11257 A62 2.10983 -0.00065 -0.00006 -0.00187 -0.00204 2.10779 A63 2.06669 -0.00019 0.00036 -0.00412 -0.00387 2.06282 A64 2.10139 -0.00011 -0.00001 -0.00037 -0.00038 2.10100 A65 2.08092 0.00008 0.00004 0.00084 0.00088 2.08180 A66 2.10088 0.00003 -0.00003 -0.00047 -0.00050 2.10038 A67 2.08634 -0.00035 0.00018 -0.00336 -0.00326 2.08308 A68 2.09841 0.00031 -0.00012 0.00299 0.00292 2.10133 A69 2.09843 0.00003 -0.00007 0.00037 0.00034 2.09877 A70 2.09823 0.00007 -0.00014 0.00154 0.00140 2.09963 A71 2.09906 -0.00004 0.00009 -0.00101 -0.00093 2.09813 A72 2.08590 -0.00003 0.00005 -0.00052 -0.00048 2.08543 A73 2.10859 0.00066 -0.00022 0.00483 0.00479 2.11338 A74 2.09824 -0.00012 0.00021 -0.00338 -0.00327 2.09497 A75 2.07571 -0.00057 -0.00003 -0.00168 -0.00180 2.07391 A76 2.05461 -0.00567 -0.00108 -0.00125 -0.00348 2.05113 A77 2.17069 0.00868 0.00105 0.00926 0.00921 2.17990 A78 2.04766 -0.00289 -0.00124 0.00419 0.00242 2.05008 A79 2.12119 0.00192 0.00071 -0.00068 0.00030 2.12149 A80 2.10016 -0.00108 -0.00032 0.00032 -0.00014 2.10002 A81 2.06182 -0.00084 -0.00039 0.00033 -0.00020 2.06161 A82 2.10011 -0.00015 0.00014 -0.00300 -0.00286 2.09724 A83 2.08304 0.00049 -0.00013 0.00488 0.00475 2.08780 A84 2.09988 -0.00034 -0.00001 -0.00184 -0.00186 2.09802 A85 2.07709 -0.00058 -0.00033 0.00109 0.00063 2.07772 A86 2.10143 0.00034 0.00019 -0.00039 -0.00016 2.10127 A87 2.10464 0.00024 0.00014 -0.00078 -0.00060 2.10404 A88 2.10254 0.00086 -0.00007 0.00319 0.00314 2.10568 A89 2.10122 -0.00080 -0.00009 -0.00271 -0.00283 2.09839 A90 2.07940 -0.00007 0.00017 -0.00053 -0.00039 2.07901 A91 2.11745 0.00083 0.00079 -0.00484 -0.00384 2.11361 A92 2.10905 0.00110 0.00050 -0.00065 -0.00036 2.10870 A93 2.05667 -0.00193 -0.00129 0.00560 0.00409 2.06076 A94 2.06180 0.00256 0.00141 -0.00424 -0.00329 2.05852 A95 2.17090 -0.00393 -0.00152 0.00127 -0.00070 2.17020 A96 2.05016 0.00139 -0.00002 0.00427 0.00404 2.05420 A97 2.12101 -0.00081 -0.00021 0.00017 0.00006 2.12106 A98 2.09985 0.00061 0.00016 0.00109 0.00118 2.10104 A99 2.06222 0.00020 0.00004 -0.00113 -0.00115 2.06107 A100 2.09845 -0.00040 0.00024 -0.00405 -0.00380 2.09465 A101 2.08620 0.00024 -0.00017 0.00295 0.00277 2.08897 A102 2.09852 0.00016 -0.00007 0.00108 0.00101 2.09953 A103 2.07836 0.00041 -0.00000 0.00206 0.00201 2.08037 A104 2.10084 -0.00006 0.00001 -0.00029 -0.00027 2.10058 A105 2.10390 -0.00035 -0.00001 -0.00169 -0.00169 2.10222 A106 2.10302 0.00003 -0.00029 0.00296 0.00268 2.10570 A107 2.09578 0.00013 0.00000 0.00059 0.00059 2.09636 A108 2.08435 -0.00016 0.00029 -0.00355 -0.00326 2.08109 A109 2.11460 -0.00061 0.00028 -0.00523 -0.00484 2.10976 A110 2.10027 -0.00019 -0.00028 0.00193 0.00159 2.10186 A111 2.06781 0.00082 0.00002 0.00342 0.00338 2.07119 D1 -0.09021 0.00046 -0.00109 0.00756 0.00643 -0.08378 D2 1.66633 -0.00403 -0.00162 -0.01805 -0.01967 1.64666 D3 -2.82182 0.00171 0.00161 -0.01243 -0.01076 -2.83258 D4 -1.33306 0.00058 -0.00152 0.03945 0.03806 -1.29500 D5 0.08313 -0.00057 0.00102 -0.00744 -0.00635 0.07677 D6 2.34719 0.00139 0.00169 -0.01204 -0.01026 2.33693 D7 -1.83467 0.00057 0.00045 -0.00218 -0.00166 -1.83633 D8 -1.79858 -0.00253 -0.00031 -0.00422 -0.00449 -1.80307 D9 0.46548 -0.00057 0.00037 -0.00882 -0.00840 0.45708 D10 2.56681 -0.00139 -0.00087 0.00104 0.00020 2.56701 D11 0.88223 -0.00138 0.00259 -0.02321 -0.02064 0.86158 D12 -3.13690 0.00058 0.00327 -0.02781 -0.02455 3.12174 D13 -1.03557 -0.00024 0.00203 -0.01795 -0.01595 -1.05152 D14 2.62705 0.00037 0.00049 0.00675 0.00714 2.63420 D15 -1.39207 0.00233 0.00116 0.00216 0.00324 -1.38884 D16 0.70926 0.00151 -0.00008 0.01201 0.01184 0.72109 D17 -0.77000 0.00222 0.00139 0.14185 0.14298 -0.62702 D18 2.30176 0.00426 0.00095 0.20810 0.20906 2.51082 D19 0.57309 0.00247 0.00200 0.12741 0.12929 0.70238 D20 -2.63834 0.00451 0.00156 0.19366 0.19537 -2.44297 D21 -2.31218 0.00316 0.00173 0.12983 0.13136 -2.18082 D22 0.75958 0.00520 0.00130 0.19608 0.19743 0.95701 D23 2.28452 -0.00044 0.00129 0.10771 0.10905 2.39357 D24 -0.92690 0.00160 0.00085 0.17396 0.17513 -0.75178 D25 1.05122 0.00187 -0.00503 0.13679 0.13189 1.18311 D26 -1.93268 0.00126 0.00228 0.04311 0.04541 -1.88726 D27 0.29253 0.00182 -0.00688 0.15410 0.14738 0.43990 D28 -2.69137 0.00121 0.00043 0.06041 0.06090 -2.63047 D29 2.97689 0.00153 -0.00453 0.13189 0.12742 3.10431 D30 -0.00700 0.00092 0.00278 0.03821 0.04094 0.03394 D31 -1.45696 0.00093 -0.00482 0.13375 0.12880 -1.32816 D32 1.84233 0.00032 0.00249 0.04007 0.04232 1.88465 D33 -0.25816 0.00038 0.00113 -0.00879 -0.00786 -0.26602 D34 2.91142 -0.00057 0.00418 -0.06558 -0.06151 2.84991 D35 -1.38783 -0.00041 0.00054 0.01863 0.01922 -1.36861 D36 1.78175 -0.00136 0.00358 -0.03815 -0.03443 1.74732 D37 3.02043 0.00472 0.00115 0.04682 0.04795 3.06838 D38 -0.09318 0.00377 0.00419 -0.00996 -0.00570 -0.09887 D39 1.17787 -0.00241 -0.00250 0.04040 0.03789 1.21575 D40 -1.93574 -0.00336 0.00054 -0.01638 -0.01576 -1.95150 D41 0.11112 -0.00047 0.00121 -0.00800 -0.00680 0.10432 D42 -2.16826 -0.00052 0.00177 -0.00484 -0.00317 -2.17143 D43 2.06174 0.00066 0.00299 -0.01728 -0.01443 2.04732 D44 -0.09747 0.00069 -0.00122 0.00931 0.00797 -0.08950 D45 -2.37001 0.00252 -0.00058 0.02280 0.02219 -2.34782 D46 1.74055 0.00035 0.00071 -0.01285 -0.01219 1.72836 D47 2.05276 -0.00124 -0.00637 0.04585 0.03934 2.09210 D48 -0.21978 0.00060 -0.00574 0.05935 0.05356 -0.16622 D49 -2.39241 -0.00158 -0.00444 0.02369 0.01919 -2.37322 D50 -2.03093 -0.00046 -0.00085 0.00291 0.00202 -2.02891 D51 1.97972 0.00138 -0.00022 0.01640 0.01624 1.99596 D52 -0.19291 -0.00080 0.00108 -0.01926 -0.01814 -0.21104 D53 -2.97531 0.00068 0.00273 -0.01678 -0.01407 -2.98939 D54 0.07529 0.00047 0.00298 -0.02387 -0.02094 0.05435 D55 1.30092 0.00045 0.00621 -0.03932 -0.03301 1.26791 D56 -1.93167 0.00023 0.00646 -0.04641 -0.03987 -1.97153 D57 -0.91368 -0.00039 0.00046 0.00420 0.00461 -0.90907 D58 2.13692 -0.00060 0.00071 -0.00289 -0.00225 2.13467 D59 -2.02685 0.00302 0.00030 0.10419 0.10432 -1.92253 D60 1.17729 -0.00009 -0.00556 0.01141 0.00612 1.18341 D61 -0.03468 0.00055 0.00078 0.08492 0.08535 0.05066 D62 -3.11373 -0.00255 -0.00508 -0.00786 -0.01286 -3.12658 D63 2.16530 0.00291 0.00017 0.11099 0.11103 2.27633 D64 -0.91375 -0.00019 -0.00569 0.01821 0.01282 -0.90092 D65 3.10604 0.00182 0.00234 0.05424 0.05722 -3.11992 D66 0.02414 -0.00128 -0.00320 -0.03321 -0.03704 -0.01291 D67 -2.99153 -0.00026 0.00040 -0.01100 -0.01060 -3.00213 D68 -0.86432 -0.00042 0.00016 -0.01165 -0.01149 -0.87581 D69 1.17180 -0.00002 0.00071 -0.01244 -0.01173 1.16008 D70 -1.10595 0.00020 -0.00111 0.02147 0.02036 -1.08559 D71 0.99288 0.00015 -0.00085 0.01835 0.01750 1.01038 D72 3.08138 0.00017 -0.00100 0.02020 0.01920 3.10057 D73 3.08381 0.00035 -0.00118 0.02365 0.02248 3.10628 D74 -1.10055 0.00031 -0.00091 0.02053 0.01962 -1.08093 D75 0.98795 0.00032 -0.00107 0.02237 0.02131 1.00926 D76 0.97746 0.00013 -0.00069 0.01575 0.01505 0.99251 D77 3.07629 0.00008 -0.00043 0.01263 0.01219 3.08848 D78 -1.11840 0.00010 -0.00058 0.01447 0.01389 -1.10451 D79 3.08521 -0.00045 0.00077 -0.01470 -0.01386 3.07135 D80 -0.06586 -0.00048 0.00110 -0.01908 -0.01792 -0.08377 D81 0.03220 -0.00013 0.00061 -0.00905 -0.00844 0.02375 D82 -3.11887 -0.00016 0.00094 -0.01343 -0.01249 -3.13137 D83 -3.08219 0.00027 -0.00090 0.01562 0.01478 -3.06742 D84 0.03467 0.00037 -0.00018 0.01066 0.01052 0.04519 D85 -0.03066 0.00009 -0.00060 0.00790 0.00731 -0.02335 D86 3.08621 0.00019 0.00013 0.00295 0.00305 3.08926 D87 -0.01232 0.00006 -0.00016 0.00291 0.00278 -0.00954 D88 3.13007 0.00005 -0.00014 0.00228 0.00215 3.13222 D89 3.13874 0.00009 -0.00049 0.00730 0.00685 -3.13759 D90 -0.00205 0.00008 -0.00046 0.00667 0.00622 0.00417 D91 -0.00949 0.00006 -0.00030 0.00423 0.00394 -0.00555 D92 -3.13965 -0.00001 -0.00006 0.00037 0.00030 -3.13935 D93 3.13130 0.00007 -0.00032 0.00487 0.00457 3.13587 D94 0.00114 0.00000 -0.00009 0.00100 0.00093 0.00207 D95 0.01093 -0.00010 0.00031 -0.00531 -0.00501 0.00593 D96 -3.11919 -0.00011 0.00003 -0.00281 -0.00279 -3.12197 D97 3.14109 -0.00003 0.00008 -0.00144 -0.00136 3.13972 D98 0.01097 -0.00004 -0.00021 0.00106 0.00086 0.01182 D99 0.00942 0.00002 0.00014 -0.00082 -0.00067 0.00875 D100 -3.10706 -0.00009 -0.00059 0.00402 0.00344 -3.10363 D101 3.13961 0.00003 0.00042 -0.00333 -0.00291 3.13670 D102 0.02312 -0.00008 -0.00031 0.00151 0.00120 0.02432 D103 3.07172 0.00138 -0.00209 0.05562 0.05332 3.12504 D104 -0.07743 0.00192 -0.00187 0.06615 0.06408 -0.01335 D105 -0.00225 -0.00083 -0.00166 -0.00915 -0.01070 -0.01295 D106 3.13178 -0.00029 -0.00145 0.00138 0.00007 3.13185 D107 -3.06089 -0.00149 0.00287 -0.07084 -0.06792 -3.12881 D108 0.11980 -0.00067 0.00364 -0.06402 -0.06029 0.05951 D109 0.01205 0.00041 0.00238 -0.00520 -0.00293 0.00911 D110 -3.09045 0.00123 0.00315 0.00163 0.00470 -3.08575 D111 -0.01377 0.00066 0.00006 0.01579 0.01581 0.00205 D112 3.12896 0.00052 -0.00004 0.01329 0.01325 -3.14097 D113 3.13520 0.00014 -0.00015 0.00551 0.00531 3.14051 D114 -0.00525 -0.00000 -0.00025 0.00300 0.00275 -0.00251 D115 0.01996 -0.00006 0.00087 -0.00787 -0.00698 0.01297 D116 -3.12640 -0.00037 -0.00003 -0.00783 -0.00782 -3.13422 D117 -3.12279 0.00009 0.00097 -0.00534 -0.00439 -3.12718 D118 0.01404 -0.00023 0.00007 -0.00529 -0.00522 0.00881 D119 -0.01017 -0.00037 -0.00016 -0.00650 -0.00661 -0.01678 D120 3.13026 -0.00051 -0.00098 -0.00364 -0.00457 3.12568 D121 3.13619 -0.00005 0.00074 -0.00655 -0.00578 3.13041 D122 -0.00657 -0.00019 -0.00007 -0.00369 -0.00375 -0.01032 D123 -0.00593 0.00018 -0.00148 0.01305 0.01160 0.00567 D124 3.09707 -0.00062 -0.00224 0.00627 0.00402 3.10109 D125 3.13683 0.00032 -0.00067 0.01021 0.00958 -3.13678 D126 -0.04337 -0.00048 -0.00143 0.00343 0.00201 -0.04136 D127 -3.02270 -0.00233 0.00597 -0.09698 -0.09062 -3.11332 D128 0.11303 -0.00245 0.00610 -0.10313 -0.09670 0.01634 D129 -0.02753 -0.00067 -0.00045 -0.00948 -0.01002 -0.03755 D130 3.10820 -0.00079 -0.00032 -0.01563 -0.01610 3.09211 D131 2.99884 0.00126 -0.00718 0.10816 0.10129 3.10013 D132 -0.14840 0.00233 -0.00717 0.13068 0.12372 -0.02468 D133 0.01436 0.00089 0.00008 0.01527 0.01535 0.02972 D134 -3.13287 0.00196 0.00009 0.03779 0.03778 -3.09509 D135 0.02822 -0.00006 0.00048 -0.00488 -0.00433 0.02390 D136 -3.13218 0.00006 0.00035 -0.00255 -0.00218 -3.13437 D137 -3.10763 0.00006 0.00035 0.00114 0.00162 -3.10601 D138 0.01515 0.00018 0.00022 0.00348 0.00376 0.01891 D139 -0.01465 0.00066 -0.00009 0.01347 0.01335 -0.00130 D140 3.11908 0.00014 -0.00003 0.00266 0.00259 3.12167 D141 -3.13725 0.00052 0.00004 0.01104 0.01112 -3.12613 D142 -0.00352 0.00000 0.00010 0.00023 0.00036 -0.00316 D143 0.00171 -0.00041 -0.00027 -0.00768 -0.00800 -0.00629 D144 3.13459 -0.00079 -0.00004 -0.01504 -0.01507 3.11952 D145 -3.13201 0.00010 -0.00033 0.00314 0.00277 -3.12923 D146 0.00087 -0.00028 -0.00010 -0.00421 -0.00429 -0.00342 D147 -0.00188 -0.00039 0.00027 -0.00692 -0.00661 -0.00848 D148 -3.13799 -0.00143 0.00026 -0.02876 -0.02842 3.11678 D149 -3.13486 -0.00001 0.00004 0.00036 0.00039 -3.13447 D150 0.01221 -0.00105 0.00003 -0.02149 -0.02142 -0.00921 D151 -3.08207 -0.00115 0.00325 -0.05994 -0.05674 -3.13881 D152 0.07552 -0.00125 0.00395 -0.06952 -0.06563 0.00989 D153 0.03350 -0.00035 0.00034 -0.00716 -0.00678 0.02672 D154 -3.09210 -0.00045 0.00105 -0.01674 -0.01567 -3.10777 D155 3.07780 0.00117 -0.00296 0.05743 0.05449 3.13229 D156 -0.09870 0.00154 -0.00253 0.06176 0.05927 -0.03943 D157 -0.03599 0.00020 0.00000 0.00111 0.00108 -0.03491 D158 3.07071 0.00057 0.00044 0.00545 0.00585 3.07656 D159 -0.00393 0.00021 -0.00043 0.00650 0.00604 0.00211 D160 3.13482 0.00012 0.00009 0.00056 0.00063 3.13545 D161 3.12200 0.00032 -0.00112 0.01590 0.01475 3.13675 D162 -0.02243 0.00023 -0.00060 0.00996 0.00934 -0.01310 D163 -0.02397 0.00012 0.00014 0.00066 0.00078 -0.02320 D164 3.13084 -0.00010 0.00043 -0.00556 -0.00513 3.12571 D165 3.12048 0.00021 -0.00039 0.00664 0.00622 3.12670 D166 -0.00789 -0.00000 -0.00009 0.00042 0.00032 -0.00757 D167 0.02144 -0.00025 0.00021 -0.00665 -0.00644 0.01500 D168 -3.11140 -0.00033 0.00007 -0.00676 -0.00668 -3.11808 D169 -3.13340 -0.00003 -0.00009 -0.00041 -0.00052 -3.13391 D170 0.01694 -0.00012 -0.00023 -0.00052 -0.00075 0.01619 D171 0.00910 0.00008 -0.00028 0.00582 0.00555 0.01465 D172 -3.09822 -0.00027 -0.00071 0.00159 0.00089 -3.09733 D173 -3.14118 0.00016 -0.00014 0.00594 0.00581 -3.13537 D174 0.03468 -0.00018 -0.00057 0.00171 0.00114 0.03583 Item Value Threshold Converged? Maximum Force 0.008682 0.000450 NO RMS Force 0.001537 0.000300 NO Maximum Displacement 0.668143 0.001800 NO RMS Displacement 0.127135 0.001200 NO Predicted change in Energy=-6.787121D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.615301 0.452975 -0.199094 2 8 0 0.492750 1.586138 -0.938498 3 6 0 1.467544 0.714523 -1.535413 4 6 0 0.736060 -0.595036 -1.219470 5 6 0 1.425593 -1.800003 -0.656323 6 8 0 2.596439 -1.873828 -0.342571 7 8 0 0.540847 -2.813551 -0.496088 8 6 0 1.072207 -4.033947 0.068934 9 6 0 -0.011383 -5.095925 -0.018655 10 1 0 -0.891668 -4.809689 0.570687 11 1 0 -0.329895 -5.240986 -1.059439 12 1 0 0.369820 -6.053108 0.364187 13 1 0 1.976011 -4.318979 -0.486150 14 1 0 1.371187 -3.831195 1.107411 15 1 0 0.187790 -0.929489 -2.111306 16 6 0 2.906018 0.972412 -1.109739 17 6 0 3.936733 0.301087 -1.773739 18 6 0 5.266471 0.567412 -1.475316 19 6 0 5.594539 1.520826 -0.512630 20 6 0 4.579831 2.207396 0.141296 21 6 0 3.244043 1.939596 -0.158102 22 1 0 2.454425 2.502677 0.329105 23 1 0 4.824922 2.967986 0.882593 24 1 0 6.638015 1.730367 -0.280883 25 1 0 6.054250 0.026863 -1.998144 26 1 0 3.693037 -0.449135 -2.525553 27 1 0 1.436505 0.869920 -2.628880 28 6 0 -0.180476 0.166833 1.573932 29 6 0 1.160643 0.141636 1.975995 30 6 0 1.506854 -0.053280 3.311742 31 6 0 0.520961 -0.229685 4.274513 32 6 0 -0.816735 -0.225485 3.889937 33 6 0 -1.163321 -0.026456 2.557489 34 1 0 -2.212850 -0.065734 2.277474 35 1 0 -1.600774 -0.377384 4.631069 36 1 0 0.791047 -0.375235 5.319839 37 1 0 2.559145 -0.067183 3.592742 38 1 0 1.958672 0.276610 1.254432 39 6 0 -1.812361 1.956296 -0.168152 40 6 0 -2.281045 2.438177 -1.401333 41 6 0 -3.122911 3.540701 -1.478551 42 6 0 -3.500529 4.215194 -0.320288 43 6 0 -3.025390 3.768539 0.904755 44 6 0 -2.186786 2.654780 0.979666 45 1 0 -1.820811 2.355875 1.956559 46 1 0 -3.292070 4.294369 1.821623 47 1 0 -4.145473 5.091212 -0.378069 48 1 0 -3.473276 3.883863 -2.451906 49 1 0 -1.980401 1.957211 -2.328524 50 6 0 -2.001678 -0.803793 -0.558740 51 6 0 -2.609515 -0.767895 -1.821327 52 6 0 -3.631065 -1.648557 -2.162206 53 6 0 -4.073573 -2.591310 -1.240127 54 6 0 -3.464235 -2.657349 0.007974 55 6 0 -2.434289 -1.780213 0.343051 56 1 0 -1.953200 -1.887113 1.310137 57 1 0 -3.784224 -3.404639 0.733771 58 1 0 -4.882892 -3.273610 -1.495932 59 1 0 -4.086453 -1.590365 -3.150459 60 1 0 -2.284859 -0.046661 -2.567739 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1516799 0.1171501 0.0952678 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3643.9157736123 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.44D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93710/Gau-95540.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999792 -0.016860 -0.002561 -0.011157 Ang= -2.34 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.31491093 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0084 Calling FoFJK, ICntrl= 2127 FMM=T 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 15 -0.005229591 -0.001485514 -0.000905513 2 8 -0.001992872 -0.003105569 0.001493982 3 6 0.004327055 0.004680271 0.002439930 4 6 0.009252741 0.004199619 -0.003138660 5 6 -0.006850720 -0.002682774 0.000811474 6 8 0.002085433 -0.000530399 -0.004358445 7 8 0.003532529 0.000603969 -0.000041065 8 6 0.000766051 -0.002564337 0.000475861 9 6 -0.000198038 0.000615016 -0.000407023 10 1 0.001787034 0.000017738 0.000913225 11 1 -0.000626732 -0.002078554 -0.000488627 12 1 -0.001650558 0.000789448 0.001461334 13 1 -0.002232300 0.000539772 -0.001299104 14 1 0.001854820 0.002043129 -0.000012447 15 1 -0.000872048 -0.002265810 -0.000867891 16 6 -0.004650909 0.001759999 -0.000243102 17 6 0.003452578 0.002789933 -0.000393605 18 6 0.005479414 0.000011339 0.000986447 19 6 0.001936160 -0.004249171 0.002569936 20 6 -0.004014838 -0.003234626 0.001209477 21 6 -0.003068852 0.004258431 -0.001110002 22 1 -0.000011510 0.000459365 -0.000332914 23 1 0.000987958 0.001398317 -0.000753264 24 1 -0.000313657 0.001289483 -0.000712516 25 1 -0.001274794 0.000140401 -0.000317216 26 1 -0.001129041 -0.001378263 0.000732786 27 1 -0.002714763 -0.002663315 -0.000093447 28 6 0.000479035 0.001273475 0.001002797 29 6 0.002709964 0.000586668 0.005173209 30 6 0.002389781 -0.003841978 0.002335153 31 6 -0.001194596 -0.004486941 -0.002591415 32 6 -0.004187226 -0.000100787 -0.004100798 33 6 -0.001954773 0.005500563 -0.002017319 34 1 -0.002894411 -0.002524355 0.003144158 35 1 0.001020844 0.000146908 0.001467563 36 1 0.000597564 0.001581472 0.000562160 37 1 -0.000770739 0.001724691 -0.000445560 38 1 -0.000646212 0.000556373 -0.001212180 39 6 0.006368940 -0.002061686 0.000596273 40 6 0.002775525 0.002228252 -0.000305405 41 6 0.000713805 0.004286111 0.002952189 42 6 -0.004656460 0.002088427 0.001503839 43 6 -0.004983809 -0.003442926 -0.001044512 44 6 -0.000034417 -0.004355722 -0.003603039 45 1 0.001058555 0.000097463 -0.000082380 46 1 0.001403545 0.001034541 0.000341990 47 1 0.001334042 -0.000537647 -0.000998975 48 1 -0.000000520 -0.001615971 -0.000768960 49 1 -0.001471330 -0.001385803 0.001177479 50 6 -0.002376183 -0.000615354 0.004716626 51 6 0.000908888 0.001489625 0.003791283 52 6 0.000528999 0.004452629 0.001729194 53 6 0.000532327 0.003272118 -0.004414941 54 6 0.000492850 -0.000906515 -0.005291262 55 6 0.002188608 -0.004424195 -0.001311275 56 1 0.001125792 0.003075409 -0.000205902 57 1 -0.000104538 0.000601814 0.001393246 58 1 -0.000009193 -0.001163978 0.000985136 59 1 -0.000154123 -0.001730235 -0.000419223 60 1 0.000178917 -0.000160346 -0.001678761 ------------------------------------------------------------------- Cartesian Forces: Max 0.009252741 RMS 0.002476810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008171860 RMS 0.001921253 Search for a local minimum. Step number 5 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.84D-03 DEPred=-6.79D-03 R= 2.72D-01 Trust test= 2.72D-01 RLast= 6.74D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00310 0.00385 0.00432 0.00437 0.00515 Eigenvalues --- 0.00773 0.00792 0.01288 0.01447 0.01488 Eigenvalues --- 0.01582 0.01711 0.02000 0.02118 0.02169 Eigenvalues --- 0.02373 0.02819 0.02824 0.02828 0.02830 Eigenvalues --- 0.02834 0.02835 0.02841 0.02843 0.02843 Eigenvalues --- 0.02846 0.02848 0.02850 0.02852 0.02853 Eigenvalues --- 0.02858 0.02858 0.02859 0.02860 0.02861 Eigenvalues --- 0.02864 0.02865 0.02867 0.02868 0.02868 Eigenvalues --- 0.02871 0.02871 0.02872 0.02874 0.02875 Eigenvalues --- 0.02879 0.02900 0.03078 0.03307 0.04016 Eigenvalues --- 0.04161 0.04350 0.05235 0.05492 0.05519 Eigenvalues --- 0.05613 0.06038 0.06761 0.08478 0.09659 Eigenvalues --- 0.10209 0.11407 0.13254 0.13663 0.15121 Eigenvalues --- 0.15754 0.15971 0.15989 0.15991 0.15995 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 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 0.16014 0.16056 0.16985 0.18974 Eigenvalues --- 0.19870 0.21926 0.21986 0.21997 0.21998 Eigenvalues --- 0.21999 0.22000 0.22001 0.22004 0.22016 Eigenvalues --- 0.22183 0.22319 0.22564 0.23433 0.23472 Eigenvalues --- 0.23539 0.23767 0.24038 0.24816 0.24992 Eigenvalues --- 0.25000 0.25004 0.25366 0.27177 0.27493 Eigenvalues --- 0.29033 0.29808 0.30614 0.31140 0.31710 Eigenvalues --- 0.31821 0.32017 0.32035 0.32059 0.32114 Eigenvalues --- 0.32404 0.33093 0.33128 0.33174 0.33197 Eigenvalues --- 0.33236 0.33242 0.33246 0.33263 0.33277 Eigenvalues --- 0.33288 0.33297 0.33305 0.33313 0.33393 Eigenvalues --- 0.33453 0.33577 0.33678 0.33790 0.33891 Eigenvalues --- 0.34449 0.35556 0.42852 0.50189 0.50307 Eigenvalues --- 0.50483 0.50490 0.50627 0.50735 0.50863 Eigenvalues --- 0.51086 0.52195 0.55384 0.56024 0.56347 Eigenvalues --- 0.56366 0.56433 0.56529 0.56600 0.56618 Eigenvalues --- 0.56632 0.56732 0.56845 0.56936 0.56971 Eigenvalues --- 0.57031 0.57058 0.57286 1.00062 RFO step: Lambda=-4.18898067D-03 EMin= 3.09795003D-03 Quartic linear search produced a step of -0.38065. Iteration 1 RMS(Cart)= 0.09306224 RMS(Int)= 0.00183734 Iteration 2 RMS(Cart)= 0.00351825 RMS(Int)= 0.00013040 Iteration 3 RMS(Cart)= 0.00000527 RMS(Int)= 0.00013038 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30489 -0.00079 0.01456 -0.02775 -0.01311 3.29178 R2 3.76320 0.00395 -0.01106 0.03156 0.02041 3.78361 R3 3.49194 -0.00093 -0.00677 0.00901 0.00224 3.49418 R4 3.63196 -0.00369 0.00760 -0.00962 -0.00202 3.62993 R5 3.60084 0.00353 0.00633 -0.00232 0.00402 3.60485 R6 2.71638 0.00089 0.00684 -0.01126 -0.00435 2.71202 R7 2.89679 0.00621 0.00431 0.01382 0.01808 2.91487 R8 2.87643 -0.00270 -0.00097 -0.00424 -0.00521 2.87122 R9 2.08794 -0.00299 -0.00551 0.00112 -0.00439 2.08355 R10 2.83115 0.00241 0.00677 -0.00362 0.00315 2.83430 R11 2.07683 -0.00235 -0.00297 -0.00232 -0.00529 2.07155 R12 2.29489 0.00002 -0.00068 0.00099 0.00031 2.29519 R13 2.56037 -0.00023 0.00068 -0.00185 -0.00117 2.55920 R14 2.73257 -0.00025 -0.00162 0.00289 0.00127 2.73384 R15 2.87191 -0.00167 -0.00111 -0.00357 -0.00468 2.86723 R16 2.07545 -0.00264 -0.00355 -0.00167 -0.00522 2.07023 R17 2.07778 -0.00259 -0.00327 -0.00187 -0.00514 2.07265 R18 2.07367 -0.00199 -0.00287 -0.00077 -0.00365 2.07003 R19 2.07502 -0.00221 -0.00306 -0.00125 -0.00431 2.07071 R20 2.07705 -0.00232 -0.00281 -0.00203 -0.00483 2.07222 R21 2.64153 0.00406 0.00396 0.00215 0.00612 2.64765 R22 2.64246 -0.00050 0.00095 0.00032 0.00128 2.64374 R23 2.62406 0.00294 0.00383 0.00055 0.00438 2.62844 R24 2.05923 -0.00191 -0.00234 -0.00159 -0.00393 2.05530 R25 2.63438 0.00379 0.00401 0.00179 0.00579 2.64017 R26 2.05810 -0.00132 -0.00224 0.00009 -0.00215 2.05595 R27 2.62436 0.00466 0.00505 0.00105 0.00610 2.63046 R28 2.05838 -0.00150 -0.00223 -0.00033 -0.00256 2.05582 R29 2.63594 0.00316 0.00311 0.00217 0.00529 2.64123 R30 2.05979 -0.00183 -0.00256 -0.00070 -0.00326 2.05653 R31 2.05096 0.00014 -0.00195 0.00313 0.00118 2.05214 R32 2.64622 0.00196 0.00357 0.00009 0.00363 2.64985 R33 2.65285 0.00371 0.00399 0.00193 0.00590 2.65874 R34 2.63349 0.00270 0.00311 0.00126 0.00436 2.63785 R35 2.04904 -0.00135 -0.00292 0.00245 -0.00047 2.04857 R36 2.62531 0.00437 0.00416 0.00202 0.00620 2.63151 R37 2.05839 -0.00192 -0.00271 -0.00072 -0.00343 2.05496 R38 2.63028 0.00387 0.00387 0.00196 0.00587 2.63615 R39 2.05871 -0.00176 -0.00249 -0.00069 -0.00319 2.05552 R40 2.62879 0.00331 0.00365 0.00144 0.00511 2.63390 R41 2.05891 -0.00179 -0.00269 -0.00041 -0.00310 2.05580 R42 2.05404 -0.00221 -0.00272 -0.00233 -0.00505 2.04899 R43 2.65411 0.00250 0.00319 0.00236 0.00551 2.65962 R44 2.63585 0.00365 0.00545 0.00133 0.00673 2.64258 R45 2.62547 0.00346 0.00277 0.00283 0.00561 2.63108 R46 2.05398 -0.00163 -0.00134 -0.00221 -0.00355 2.05043 R47 2.63148 0.00446 0.00441 0.00060 0.00506 2.63654 R48 2.05966 -0.00178 -0.00254 -0.00063 -0.00316 2.05649 R49 2.62256 0.00370 0.00408 -0.00005 0.00407 2.62663 R50 2.05859 -0.00167 -0.00248 -0.00041 -0.00289 2.05570 R51 2.63840 0.00320 0.00345 0.00232 0.00576 2.64417 R52 2.05994 -0.00176 -0.00272 -0.00025 -0.00298 2.05697 R53 2.05068 -0.00009 -0.00085 -0.00520 -0.00606 2.04462 R54 2.64891 0.00401 0.00267 0.00395 0.00663 2.65554 R55 2.64141 0.00504 0.00545 0.00042 0.00589 2.64730 R56 2.62891 0.00346 0.00388 0.00130 0.00518 2.63410 R57 2.05512 -0.00165 -0.00087 -0.00260 -0.00347 2.05165 R58 2.62857 0.00345 0.00383 0.00193 0.00574 2.63431 R59 2.05920 -0.00178 -0.00240 -0.00083 -0.00323 2.05597 R60 2.62761 0.00221 0.00394 -0.00024 0.00369 2.63129 R61 2.05795 -0.00151 -0.00230 -0.00031 -0.00261 2.05534 R62 2.63373 0.00412 0.00378 0.00230 0.00607 2.63981 R63 2.05938 -0.00151 -0.00234 -0.00023 -0.00258 2.05680 R64 2.05114 -0.00300 -0.00246 -0.00078 -0.00324 2.04790 A1 1.26024 0.00191 0.00158 0.00477 0.00630 1.26654 A2 1.93576 -0.00078 0.00251 -0.00513 -0.00241 1.93334 A3 1.46521 0.00080 -0.00399 -0.00551 -0.00912 1.45610 A4 2.51245 -0.00337 -0.00229 -0.00908 -0.01140 2.50104 A5 1.82396 0.00120 0.00912 -0.03019 -0.02099 1.80297 A6 2.57279 0.00461 -0.00625 0.02228 0.01580 2.58859 A7 1.62073 -0.00341 0.00408 -0.01428 -0.01022 1.61052 A8 1.82579 -0.00603 -0.00173 -0.00174 -0.00354 1.82225 A9 1.82366 0.00427 0.00189 0.00925 0.01116 1.83482 A10 1.63662 0.00172 -0.00794 0.03057 0.02245 1.65907 A11 1.78476 -0.00002 -0.00564 0.01090 0.00468 1.78944 A12 1.67984 0.00118 -0.00181 0.00942 0.00744 1.68728 A13 2.00645 -0.00575 -0.01079 -0.02710 -0.03771 1.96874 A14 1.88245 0.00095 -0.00229 -0.00290 -0.00548 1.87697 A15 2.13892 0.00522 0.00680 0.01339 0.02022 2.15915 A16 1.88675 0.00007 0.00386 0.01317 0.01707 1.90382 A17 1.85405 -0.00160 0.00298 -0.00544 -0.00301 1.85104 A18 1.55063 -0.00297 0.00539 -0.01894 -0.01378 1.53685 A19 2.14479 -0.00218 0.00197 -0.02562 -0.02316 2.12163 A20 1.81050 0.00185 0.00540 -0.00398 0.00148 1.81198 A21 2.14712 0.00455 -0.00310 0.03242 0.02918 2.17630 A22 1.90793 -0.00090 -0.00004 -0.00063 -0.00059 1.90734 A23 1.86489 -0.00072 -0.00693 0.00955 0.00218 1.86707 A24 2.20154 0.00563 0.00511 0.01223 0.01783 2.21937 A25 1.92364 -0.00010 -0.00205 0.00037 -0.00117 1.92248 A26 2.15742 -0.00548 -0.00351 -0.01438 -0.01737 2.14005 A27 2.02373 -0.00041 0.00069 -0.00061 0.00007 2.02380 A28 1.88098 -0.00108 -0.00039 -0.00428 -0.00467 1.87630 A29 1.90069 0.00041 0.00082 0.00037 0.00119 1.90188 A30 1.88951 0.00091 0.00251 0.00294 0.00544 1.89495 A31 1.95656 0.00019 0.00007 0.00002 0.00009 1.95665 A32 1.95754 -0.00024 -0.00137 -0.00061 -0.00198 1.95556 A33 1.87700 -0.00013 -0.00146 0.00173 0.00027 1.87727 A34 1.93772 0.00033 0.00169 -0.00086 0.00083 1.93855 A35 1.93239 -0.00001 -0.00015 0.00008 -0.00008 1.93231 A36 1.91897 -0.00036 -0.00188 0.00088 -0.00101 1.91796 A37 1.88685 -0.00010 0.00006 0.00019 0.00024 1.88709 A38 1.89474 -0.00001 -0.00023 0.00023 -0.00001 1.89474 A39 1.89200 0.00014 0.00053 -0.00050 0.00003 1.89202 A40 2.07444 0.00365 0.00594 0.00293 0.00881 2.08325 A41 2.13643 -0.00506 -0.00699 -0.00574 -0.01275 2.12368 A42 2.06828 0.00137 0.00125 0.00128 0.00251 2.07078 A43 2.10821 -0.00017 0.00056 -0.00153 -0.00096 2.10725 A44 2.08687 0.00034 0.00018 0.00146 0.00164 2.08851 A45 2.08803 -0.00016 -0.00073 0.00004 -0.00069 2.08734 A46 2.10011 -0.00085 -0.00160 0.00057 -0.00103 2.09908 A47 2.08784 0.00043 0.00064 -0.00007 0.00057 2.08841 A48 2.09524 0.00042 0.00097 -0.00050 0.00046 2.09570 A49 2.08441 -0.00007 -0.00001 0.00071 0.00070 2.08511 A50 2.09895 -0.00011 -0.00007 -0.00100 -0.00107 2.09787 A51 2.09980 0.00019 0.00007 0.00029 0.00036 2.10016 A52 2.09870 0.00005 0.00088 -0.00110 -0.00022 2.09848 A53 2.09546 0.00035 0.00025 0.00124 0.00149 2.09694 A54 2.08895 -0.00040 -0.00112 -0.00015 -0.00127 2.08768 A55 2.10640 -0.00032 -0.00116 -0.00000 -0.00116 2.10524 A56 2.08114 -0.00040 -0.00181 0.00093 -0.00089 2.08025 A57 2.09528 0.00072 0.00301 -0.00084 0.00216 2.09743 A58 2.09861 -0.00246 -0.00124 -0.01318 -0.01415 2.08446 A59 2.12801 0.00086 -0.00275 0.01471 0.01224 2.14025 A60 2.05655 0.00159 0.00321 -0.00147 0.00190 2.05845 A61 2.11257 -0.00068 -0.00225 0.00163 -0.00069 2.11188 A62 2.10779 -0.00019 0.00077 -0.00304 -0.00222 2.10557 A63 2.06282 0.00087 0.00147 0.00141 0.00292 2.06574 A64 2.10100 0.00002 0.00015 -0.00032 -0.00019 2.10081 A65 2.08180 -0.00026 -0.00034 -0.00061 -0.00093 2.08087 A66 2.10038 0.00023 0.00019 0.00092 0.00112 2.10150 A67 2.08308 0.00029 0.00124 -0.00051 0.00076 2.08383 A68 2.10133 -0.00012 -0.00111 0.00114 0.00001 2.10134 A69 2.09877 -0.00017 -0.00013 -0.00061 -0.00076 2.09801 A70 2.09963 -0.00048 -0.00053 -0.00022 -0.00074 2.09889 A71 2.09813 0.00037 0.00035 0.00054 0.00088 2.09901 A72 2.08543 0.00011 0.00018 -0.00032 -0.00014 2.08528 A73 2.11338 -0.00073 -0.00182 0.00105 -0.00090 2.11249 A74 2.09497 0.00095 0.00124 0.00259 0.00377 2.09874 A75 2.07391 -0.00014 0.00069 -0.00276 -0.00214 2.07177 A76 2.05113 0.00739 0.00132 0.00530 0.00711 2.05824 A77 2.17990 -0.00817 -0.00351 0.00158 -0.00146 2.17844 A78 2.05008 0.00079 -0.00092 -0.00455 -0.00526 2.04482 A79 2.12149 -0.00083 -0.00011 0.00265 0.00238 2.12387 A80 2.10002 0.00070 0.00005 -0.00034 -0.00027 2.09976 A81 2.06161 0.00012 0.00008 -0.00251 -0.00241 2.05921 A82 2.09724 0.00030 0.00109 -0.00042 0.00066 2.09790 A83 2.08780 -0.00018 -0.00181 0.00243 0.00063 2.08843 A84 2.09802 -0.00013 0.00071 -0.00198 -0.00127 2.09676 A85 2.07772 0.00024 -0.00024 -0.00095 -0.00117 2.07655 A86 2.10127 0.00001 0.00006 0.00110 0.00115 2.10242 A87 2.10404 -0.00025 0.00023 -0.00033 -0.00012 2.10393 A88 2.10568 -0.00093 -0.00120 0.00050 -0.00073 2.10495 A89 2.09839 0.00024 0.00108 -0.00257 -0.00147 2.09692 A90 2.07901 0.00068 0.00015 0.00203 0.00220 2.08121 A91 2.11361 0.00041 0.00146 0.00226 0.00360 2.11722 A92 2.10870 -0.00130 0.00014 -0.00105 -0.00083 2.10787 A93 2.06076 0.00089 -0.00156 -0.00144 -0.00291 2.05785 A94 2.05852 -0.00068 0.00125 0.00194 0.00299 2.06150 A95 2.17020 0.00320 0.00027 -0.00117 -0.00109 2.16911 A96 2.05420 -0.00255 -0.00154 -0.00222 -0.00387 2.05033 A97 2.12106 0.00102 -0.00002 0.00103 0.00104 2.12211 A98 2.10104 -0.00013 -0.00045 0.00192 0.00146 2.10249 A99 2.06107 -0.00089 0.00044 -0.00292 -0.00250 2.05857 A100 2.09465 0.00072 0.00145 -0.00014 0.00130 2.09596 A101 2.08897 -0.00041 -0.00105 0.00029 -0.00076 2.08821 A102 2.09953 -0.00030 -0.00038 -0.00013 -0.00052 2.09901 A103 2.08037 -0.00069 -0.00076 -0.00069 -0.00147 2.07889 A104 2.10058 0.00047 0.00010 0.00152 0.00163 2.10220 A105 2.10222 0.00021 0.00064 -0.00085 -0.00020 2.10202 A106 2.10570 0.00008 -0.00102 0.00088 -0.00014 2.10556 A107 2.09636 -0.00022 -0.00022 -0.00003 -0.00025 2.09611 A108 2.08109 0.00014 0.00124 -0.00086 0.00038 2.08147 A109 2.10976 0.00141 0.00184 0.00081 0.00269 2.11244 A110 2.10186 0.00045 -0.00060 0.00191 0.00129 2.10314 A111 2.07119 -0.00187 -0.00129 -0.00268 -0.00398 2.06720 D1 -0.08378 0.00046 -0.00245 0.03300 0.03068 -0.05310 D2 1.64666 0.00264 0.00749 0.00267 0.01031 1.65697 D3 -2.83258 -0.00352 0.00409 -0.00112 0.00325 -2.82933 D4 -1.29500 0.00103 -0.01449 0.04481 0.03040 -1.26460 D5 0.07677 -0.00056 0.00242 -0.03107 -0.02852 0.04825 D6 2.33693 0.00179 0.00391 -0.01765 -0.01357 2.32336 D7 -1.83633 0.00100 0.00063 -0.02538 -0.02455 -1.86087 D8 -1.80307 0.00026 0.00171 -0.03410 -0.03228 -1.83535 D9 0.45708 0.00260 0.00320 -0.02068 -0.01733 0.43975 D10 2.56701 0.00181 -0.00008 -0.02841 -0.02831 2.53870 D11 0.86158 -0.00286 0.00786 -0.07910 -0.07132 0.79027 D12 3.12174 -0.00051 0.00934 -0.06569 -0.05636 3.06537 D13 -1.05152 -0.00130 0.00607 -0.07341 -0.06734 -1.11886 D14 2.63420 -0.00337 -0.00272 -0.03591 -0.03863 2.59556 D15 -1.38884 -0.00102 -0.00123 -0.02249 -0.02368 -1.41252 D16 0.72109 -0.00181 -0.00451 -0.03022 -0.03466 0.68644 D17 -0.62702 -0.00256 -0.05443 -0.00482 -0.05897 -0.68599 D18 2.51082 -0.00395 -0.07958 0.01734 -0.06206 2.44875 D19 0.70238 -0.00023 -0.04922 -0.01049 -0.05949 0.64289 D20 -2.44297 -0.00162 -0.07437 0.01167 -0.06258 -2.50555 D21 -2.18082 -0.00096 -0.05000 0.00320 -0.04702 -2.22784 D22 0.95701 -0.00235 -0.07515 0.02536 -0.05011 0.90690 D23 2.39357 -0.00229 -0.04151 -0.03192 -0.07350 2.32008 D24 -0.75178 -0.00368 -0.06666 -0.00976 -0.07659 -0.82837 D25 1.18311 -0.00209 -0.05020 0.00565 -0.04485 1.13826 D26 -1.88726 -0.00226 -0.01729 -0.03407 -0.05165 -1.93891 D27 0.43990 -0.00046 -0.05610 0.04790 -0.00791 0.43199 D28 -2.63047 -0.00062 -0.02318 0.00818 -0.01471 -2.64518 D29 3.10431 -0.00261 -0.04850 -0.00093 -0.04940 3.05491 D30 0.03394 -0.00277 -0.01559 -0.04065 -0.05621 -0.02227 D31 -1.32816 0.00148 -0.04903 0.01734 -0.03172 -1.35988 D32 1.88465 0.00132 -0.01611 -0.02238 -0.03852 1.84613 D33 -0.26602 -0.00069 0.00299 -0.03806 -0.03492 -0.30093 D34 2.84991 -0.00202 0.02341 -0.10670 -0.08323 2.76668 D35 -1.36861 -0.00114 -0.00732 -0.03090 -0.03819 -1.40680 D36 1.74732 -0.00247 0.01310 -0.09954 -0.08650 1.66082 D37 3.06838 -0.00197 -0.01825 0.00339 -0.01473 3.05365 D38 -0.09887 -0.00329 0.00217 -0.06525 -0.06305 -0.16192 D39 1.21575 0.00322 -0.01442 -0.00493 -0.01948 1.19628 D40 -1.95150 0.00189 0.00600 -0.07358 -0.06779 -2.01930 D41 0.10432 -0.00061 0.00259 -0.04050 -0.03809 0.06623 D42 -2.17143 -0.00475 0.00120 -0.04894 -0.04776 -2.21918 D43 2.04732 0.00015 0.00549 -0.02334 -0.01814 2.02918 D44 -0.08950 0.00064 -0.00303 0.03640 0.03323 -0.05627 D45 -2.34782 0.00360 -0.00845 0.06876 0.06035 -2.28747 D46 1.72836 0.00148 0.00464 0.02538 0.02988 1.75825 D47 2.09210 -0.00291 -0.01498 0.01644 0.00132 2.09342 D48 -0.16622 0.00005 -0.02039 0.04881 0.02844 -0.13778 D49 -2.37322 -0.00207 -0.00730 0.00542 -0.00203 -2.37525 D50 -2.02891 -0.00087 -0.00077 0.03261 0.03187 -1.99704 D51 1.99596 0.00210 -0.00618 0.06498 0.05899 2.05495 D52 -0.21104 -0.00002 0.00690 0.02160 0.02852 -0.18252 D53 -2.98939 0.00143 0.00536 0.00965 0.01467 -2.97472 D54 0.05435 0.00094 0.00797 -0.00886 -0.00120 0.05315 D55 1.26791 0.00078 0.01256 0.01032 0.02304 1.29095 D56 -1.97153 0.00028 0.01518 -0.00819 0.00717 -1.96436 D57 -0.90907 -0.00191 -0.00176 -0.01385 -0.01548 -0.92454 D58 2.13467 -0.00240 0.00086 -0.03236 -0.03134 2.10333 D59 -1.92253 0.00123 -0.03971 0.12826 0.08899 -1.83353 D60 1.18341 0.00261 -0.00233 0.07309 0.07095 1.25436 D61 0.05066 -0.00104 -0.03249 0.10563 0.07292 0.12358 D62 -3.12658 0.00035 0.00489 0.05046 0.05488 -3.07171 D63 2.27633 0.00088 -0.04226 0.14331 0.10120 2.37753 D64 -0.90092 0.00226 -0.00488 0.08814 0.08316 -0.81776 D65 -3.11992 -0.00067 -0.02178 0.03662 0.01447 -3.10546 D66 -0.01291 0.00094 0.01410 -0.01623 -0.00176 -0.01466 D67 -3.00213 -0.00018 0.00404 -0.01118 -0.00715 -3.00929 D68 -0.87581 -0.00036 0.00437 -0.01352 -0.00915 -0.88496 D69 1.16008 0.00021 0.00446 -0.00965 -0.00518 1.15490 D70 -1.08559 -0.00001 -0.00775 0.02321 0.01546 -1.07013 D71 1.01038 0.00008 -0.00666 0.02292 0.01626 1.02664 D72 3.10057 0.00002 -0.00731 0.02291 0.01560 3.11617 D73 3.10628 0.00007 -0.00856 0.02553 0.01697 3.12326 D74 -1.08093 0.00016 -0.00747 0.02524 0.01777 -1.06316 D75 1.00926 0.00010 -0.00811 0.02523 0.01711 1.02637 D76 0.99251 0.00027 -0.00573 0.02371 0.01798 1.01049 D77 3.08848 0.00036 -0.00464 0.02342 0.01878 3.10726 D78 -1.10451 0.00030 -0.00529 0.02341 0.01812 -1.08639 D79 3.07135 -0.00048 0.00528 -0.01537 -0.01022 3.06113 D80 -0.08377 -0.00045 0.00682 -0.01737 -0.01066 -0.09444 D81 0.02375 0.00036 0.00321 0.00281 0.00604 0.02980 D82 -3.13137 0.00039 0.00476 0.00081 0.00560 -3.12576 D83 -3.06742 0.00002 -0.00563 0.01399 0.00826 -3.05915 D84 0.04519 0.00021 -0.00401 0.01717 0.01308 0.05827 D85 -0.02335 -0.00034 -0.00278 -0.00436 -0.00715 -0.03049 D86 3.08926 -0.00016 -0.00116 -0.00119 -0.00233 3.08693 D87 -0.00954 -0.00013 -0.00106 -0.00059 -0.00167 -0.01121 D88 3.13222 -0.00007 -0.00082 -0.00041 -0.00124 3.13099 D89 -3.13759 -0.00016 -0.00261 0.00140 -0.00125 -3.13885 D90 0.00417 -0.00010 -0.00237 0.00158 -0.00082 0.00335 D91 -0.00555 -0.00007 -0.00150 -0.00013 -0.00162 -0.00717 D92 -3.13935 0.00005 -0.00011 0.00042 0.00032 -3.13904 D93 3.13587 -0.00014 -0.00174 -0.00031 -0.00206 3.13381 D94 0.00207 -0.00001 -0.00035 0.00024 -0.00012 0.00194 D95 0.00593 0.00009 0.00191 -0.00140 0.00051 0.00644 D96 -3.12197 0.00006 0.00106 -0.00059 0.00047 -3.12151 D97 3.13972 -0.00003 0.00052 -0.00196 -0.00143 3.13829 D98 0.01182 -0.00006 -0.00033 -0.00114 -0.00148 0.01034 D99 0.00875 0.00012 0.00026 0.00369 0.00393 0.01268 D100 -3.10363 -0.00004 -0.00131 0.00047 -0.00088 -3.10451 D101 3.13670 0.00015 0.00111 0.00289 0.00400 3.14070 D102 0.02432 -0.00001 -0.00046 -0.00034 -0.00081 0.02351 D103 3.12504 -0.00024 -0.02030 0.02646 0.00625 3.13129 D104 -0.01335 -0.00085 -0.02439 0.02682 0.00252 -0.01083 D105 -0.01295 0.00110 0.00407 0.00515 0.00917 -0.00378 D106 3.13185 0.00049 -0.00003 0.00552 0.00544 3.13729 D107 -3.12881 0.00060 0.02585 -0.02991 -0.00404 -3.13285 D108 0.05951 -0.00145 0.02295 -0.05226 -0.02935 0.03016 D109 0.00911 -0.00077 0.00112 -0.00828 -0.00712 0.00199 D110 -3.08575 -0.00283 -0.00179 -0.03063 -0.03244 -3.11819 D111 0.00205 -0.00053 -0.00602 0.00387 -0.00213 -0.00008 D112 -3.14097 -0.00045 -0.00504 0.00310 -0.00193 3.14028 D113 3.14051 0.00007 -0.00202 0.00351 0.00152 -3.14116 D114 -0.00251 0.00015 -0.00105 0.00274 0.00171 -0.00080 D115 0.01297 -0.00042 0.00266 -0.00985 -0.00720 0.00577 D116 -3.13422 0.00012 0.00298 -0.00532 -0.00237 -3.13659 D117 -3.12718 -0.00050 0.00167 -0.00908 -0.00739 -3.13457 D118 0.00881 0.00003 0.00199 -0.00455 -0.00256 0.00625 D119 -0.01678 0.00075 0.00252 0.00675 0.00924 -0.00754 D120 3.12568 0.00099 0.00174 0.00865 0.01036 3.13604 D121 3.13041 0.00022 0.00220 0.00222 0.00441 3.13482 D122 -0.01032 0.00046 0.00143 0.00412 0.00553 -0.00479 D123 0.00567 -0.00014 -0.00442 0.00241 -0.00201 0.00366 D124 3.10109 0.00192 -0.00153 0.02464 0.02308 3.12417 D125 -3.13678 -0.00038 -0.00365 0.00054 -0.00312 -3.13990 D126 -0.04136 0.00168 -0.00076 0.02276 0.02197 -0.01940 D127 -3.11332 0.00014 0.03449 -0.05168 -0.01730 -3.13062 D128 0.01634 -0.00072 0.03681 -0.07130 -0.03460 -0.01826 D129 -0.03755 -0.00011 0.00381 -0.01475 -0.01091 -0.04846 D130 3.09211 -0.00097 0.00613 -0.03438 -0.02821 3.06390 D131 3.10013 0.00067 -0.03856 0.06089 0.02220 3.12233 D132 -0.02468 0.00032 -0.04709 0.07713 0.02995 0.00526 D133 0.02972 0.00026 -0.00584 0.02082 0.01499 0.04470 D134 -3.09509 -0.00008 -0.01438 0.03707 0.02273 -3.07236 D135 0.02390 -0.00021 0.00165 -0.00536 -0.00372 0.02018 D136 -3.13437 -0.00019 0.00083 -0.00316 -0.00231 -3.13668 D137 -3.10601 0.00063 -0.00062 0.01383 0.01318 -3.09283 D138 0.01891 0.00065 -0.00143 0.01603 0.01458 0.03349 D139 -0.00130 0.00039 -0.00508 0.01972 0.01466 0.01335 D140 3.12167 0.00034 -0.00099 0.00852 0.00754 3.12921 D141 -3.12613 0.00037 -0.00423 0.01747 0.01323 -3.11290 D142 -0.00316 0.00032 -0.00014 0.00626 0.00612 0.00296 D143 -0.00629 -0.00027 0.00305 -0.01370 -0.01064 -0.01693 D144 3.11952 -0.00005 0.00574 -0.01640 -0.01068 3.10884 D145 -3.12923 -0.00022 -0.00105 -0.00249 -0.00354 -3.13277 D146 -0.00342 -0.00001 0.00163 -0.00520 -0.00358 -0.00700 D147 -0.00848 -0.00005 0.00251 -0.00699 -0.00451 -0.01300 D148 3.11678 0.00026 0.01082 -0.02280 -0.01203 3.10475 D149 -3.13447 -0.00025 -0.00015 -0.00428 -0.00444 -3.13891 D150 -0.00921 0.00006 0.00815 -0.02009 -0.01195 -0.02116 D151 -3.13881 -0.00068 0.02160 -0.05392 -0.03234 3.11203 D152 0.00989 -0.00062 0.02498 -0.05776 -0.03278 -0.02289 D153 0.02672 0.00048 0.00258 0.01008 0.01262 0.03933 D154 -3.10777 0.00053 0.00596 0.00624 0.01218 -3.09559 D155 3.13229 0.00086 -0.02074 0.05587 0.03502 -3.11588 D156 -0.03943 0.00047 -0.02256 0.05723 0.03457 -0.00486 D157 -0.03491 -0.00043 -0.00041 -0.01256 -0.01292 -0.04783 D158 3.07656 -0.00083 -0.00223 -0.01120 -0.01337 3.06319 D159 0.00211 -0.00025 -0.00230 -0.00332 -0.00563 -0.00352 D160 3.13545 -0.00003 -0.00024 -0.00076 -0.00099 3.13446 D161 3.13675 -0.00030 -0.00562 0.00045 -0.00519 3.13157 D162 -0.01310 -0.00008 -0.00355 0.00302 -0.00054 -0.01364 D163 -0.02320 -0.00009 -0.00030 -0.00123 -0.00152 -0.02471 D164 3.12571 0.00020 0.00195 0.00151 0.00347 3.12919 D165 3.12670 -0.00032 -0.00237 -0.00382 -0.00619 3.12052 D166 -0.00757 -0.00002 -0.00012 -0.00108 -0.00120 -0.00877 D167 0.01500 0.00014 0.00245 -0.00129 0.00117 0.01618 D168 -3.11808 0.00025 0.00254 0.00031 0.00284 -3.11524 D169 -3.13391 -0.00015 0.00020 -0.00402 -0.00381 -3.13772 D170 0.01619 -0.00004 0.00029 -0.00243 -0.00214 0.01405 D171 0.01465 0.00016 -0.00211 0.00846 0.00633 0.02099 D172 -3.09733 0.00051 -0.00034 0.00705 0.00669 -3.09065 D173 -3.13537 0.00005 -0.00221 0.00689 0.00468 -3.13069 D174 0.03583 0.00040 -0.00044 0.00548 0.00503 0.04086 Item Value Threshold Converged? Maximum Force 0.008172 0.000450 NO RMS Force 0.001921 0.000300 NO Maximum Displacement 0.326361 0.001800 NO RMS Displacement 0.092906 0.001200 NO Predicted change in Energy=-3.556498D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.603182 0.468712 -0.188485 2 8 0 0.565914 1.545772 -0.900872 3 6 0 1.482845 0.638175 -1.529469 4 6 0 0.708418 -0.654857 -1.201457 5 6 0 1.318123 -1.885479 -0.598662 6 8 0 2.449644 -2.011888 -0.175758 7 8 0 0.393959 -2.872066 -0.517282 8 6 0 0.838079 -4.107014 0.091461 9 6 0 -0.270598 -5.127602 -0.085594 10 1 0 -1.189161 -4.801999 0.414558 11 1 0 -0.495032 -5.275694 -1.147864 12 1 0 0.036667 -6.090017 0.340800 13 1 0 1.771034 -4.424534 -0.387018 14 1 0 1.056902 -3.916193 1.149131 15 1 0 0.148582 -0.976158 -2.087481 16 6 0 2.925999 0.883068 -1.122211 17 6 0 3.954031 0.215368 -1.800691 18 6 0 5.287899 0.488861 -1.516747 19 6 0 5.621291 1.447061 -0.556202 20 6 0 4.607905 2.132010 0.108250 21 6 0 3.267749 1.857338 -0.178166 22 1 0 2.478408 2.416293 0.315584 23 1 0 4.855182 2.893866 0.844972 24 1 0 6.664948 1.661783 -0.336703 25 1 0 6.072078 -0.047156 -2.047227 26 1 0 3.706898 -0.534551 -2.548665 27 1 0 1.437636 0.819576 -2.616070 28 6 0 -0.184310 0.122433 1.578884 29 6 0 1.156940 -0.056219 1.946867 30 6 0 1.511212 -0.306977 3.273561 31 6 0 0.532384 -0.384459 4.261008 32 6 0 -0.807580 -0.216026 3.911540 33 6 0 -1.161639 0.036473 2.587317 34 1 0 -2.211784 0.146952 2.341047 35 1 0 -1.584270 -0.278874 4.670683 36 1 0 0.808292 -0.575219 5.295732 37 1 0 2.560138 -0.442196 3.526526 38 1 0 1.945266 -0.003022 1.204649 39 6 0 -1.691335 2.050199 -0.120748 40 6 0 -2.086021 2.631508 -1.340219 41 6 0 -2.863861 3.785498 -1.382472 42 6 0 -3.254246 4.412468 -0.198799 43 6 0 -2.841277 3.876155 1.015203 44 6 0 -2.063131 2.713855 1.052638 45 1 0 -1.736730 2.353898 2.019359 46 1 0 -3.109208 4.367035 1.949056 47 1 0 -3.852308 5.320701 -0.227122 48 1 0 -3.154061 4.204377 -2.344039 49 1 0 -1.764208 2.199668 -2.282168 50 6 0 -2.045571 -0.710427 -0.598485 51 6 0 -2.654817 -0.597930 -1.859793 52 6 0 -3.691159 -1.445317 -2.248251 53 6 0 -4.145490 -2.437153 -1.380419 54 6 0 -3.530899 -2.585285 -0.139786 55 6 0 -2.485627 -1.740971 0.242243 56 1 0 -2.000999 -1.918185 1.195209 57 1 0 -3.856382 -3.370229 0.540337 58 1 0 -4.961450 -3.094069 -1.673040 59 1 0 -4.144717 -1.325819 -3.229927 60 1 0 -2.322023 0.156033 -2.566551 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1484419 0.1185603 0.0951458 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3640.2340919515 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.54D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93710/Gau-95540.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999729 -0.010278 0.000238 0.020879 Ang= -2.67 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.31776134 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T 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 15 -0.006529295 -0.003225845 -0.001360536 2 8 -0.001527465 0.001408199 -0.001187929 3 6 0.003740912 0.000306477 0.000496958 4 6 0.007517583 0.003685505 0.000530287 5 6 -0.005385969 -0.002987040 0.001258753 6 8 0.001811493 -0.000868415 0.001774639 7 8 0.003200043 0.002149393 -0.000535638 8 6 -0.000379188 -0.000738732 0.000681083 9 6 0.000013414 0.000556169 -0.000402125 10 1 0.000757939 0.000021701 0.000351848 11 1 -0.000203660 -0.000633194 -0.000299904 12 1 -0.000491720 0.000152511 0.000344876 13 1 -0.000842398 0.000322671 -0.000339532 14 1 0.000716898 0.000554884 0.000283798 15 1 -0.000179148 -0.001226796 -0.000624798 16 6 -0.000188277 0.000064566 0.000096579 17 6 0.000657304 -0.000133100 -0.001395925 18 6 0.002040113 -0.000475247 0.000415976 19 6 0.000887679 -0.001240618 0.000978116 20 6 -0.001304129 -0.000251925 0.000024381 21 6 -0.001524704 0.001260471 -0.000801403 22 1 0.000851263 0.000051444 -0.000209488 23 1 0.000442006 0.000535815 -0.000354307 24 1 -0.000100655 0.000542661 -0.000322557 25 1 -0.000596445 0.000028280 -0.000125524 26 1 -0.000107975 -0.000028593 0.000035232 27 1 -0.000500593 -0.000862107 -0.001645536 28 6 -0.000303701 0.000163990 -0.000181997 29 6 0.000649052 -0.000188767 0.003685211 30 6 0.000549814 -0.001040272 0.000555761 31 6 -0.000318436 -0.001115887 -0.000544733 32 6 -0.001390432 -0.000072353 -0.001091776 33 6 0.000677867 0.002822829 -0.000944450 34 1 -0.000505965 0.000634944 0.000462624 35 1 0.000508422 0.000097338 0.000564815 36 1 0.000305333 0.000598969 0.000159023 37 1 -0.000363485 0.000695327 -0.000155748 38 1 -0.001395738 -0.000511917 -0.001095671 39 6 0.001867025 -0.000332023 -0.000397205 40 6 0.000353971 0.000924591 -0.000685994 41 6 0.000441955 0.001161505 0.000753787 42 6 -0.001407415 0.000614984 0.000850059 43 6 -0.001463260 -0.001721860 -0.000415569 44 6 -0.000512789 -0.000351216 -0.001532641 45 1 0.000598012 -0.001020769 -0.000898924 46 1 0.000699215 0.000302084 0.000122021 47 1 0.000559830 -0.000077623 -0.000550409 48 1 0.000202795 -0.000633867 -0.000348197 49 1 0.000452426 -0.000341724 0.000334039 50 6 -0.001038987 0.002026456 0.003545279 51 6 -0.000606426 0.000470438 0.000997373 52 6 0.000134106 0.001011659 0.000425528 53 6 0.000322104 0.001030566 -0.001261918 54 6 0.000193757 -0.000537539 -0.001521064 55 6 0.000466374 -0.002602857 0.000125231 56 1 -0.001344172 0.000039185 0.000280995 57 1 -0.000219828 0.000208058 0.000650581 58 1 -0.000012646 -0.000453905 0.000468684 59 1 -0.000079037 -0.000691304 -0.000081851 60 1 -0.000794763 -0.000078174 0.000059809 ------------------------------------------------------------------- Cartesian Forces: Max 0.007517583 RMS 0.001358905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007140838 RMS 0.001067778 Search for a local minimum. Step number 6 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.85D-03 DEPred=-3.56D-03 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 4.19D-01 DXNew= 2.4000D+00 1.2584D+00 Trust test= 8.01D-01 RLast= 4.19D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00309 0.00376 0.00414 0.00446 0.00497 Eigenvalues --- 0.00785 0.00949 0.01265 0.01472 0.01507 Eigenvalues --- 0.01551 0.01724 0.01983 0.02130 0.02170 Eigenvalues --- 0.02371 0.02810 0.02820 0.02828 0.02830 Eigenvalues --- 0.02834 0.02834 0.02841 0.02842 0.02843 Eigenvalues --- 0.02844 0.02846 0.02847 0.02851 0.02853 Eigenvalues --- 0.02856 0.02858 0.02858 0.02860 0.02860 Eigenvalues --- 0.02862 0.02864 0.02865 0.02867 0.02868 Eigenvalues --- 0.02869 0.02871 0.02872 0.02874 0.02875 Eigenvalues --- 0.02879 0.02881 0.03079 0.03389 0.04049 Eigenvalues --- 0.04155 0.04463 0.05264 0.05508 0.05514 Eigenvalues --- 0.05619 0.06086 0.06852 0.08686 0.09534 Eigenvalues --- 0.10653 0.11371 0.13297 0.13641 0.14604 Eigenvalues --- 0.15796 0.15977 0.15985 0.15992 0.15994 Eigenvalues --- 0.15995 0.15997 0.15998 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 0.16018 0.16146 0.16275 0.19095 Eigenvalues --- 0.19990 0.21869 0.21940 0.21990 0.21997 Eigenvalues --- 0.21999 0.21999 0.22000 0.22003 0.22007 Eigenvalues --- 0.22168 0.22348 0.22550 0.23212 0.23487 Eigenvalues --- 0.23557 0.23734 0.23958 0.24508 0.24971 Eigenvalues --- 0.24998 0.25004 0.25667 0.27163 0.28447 Eigenvalues --- 0.29065 0.29933 0.30307 0.31338 0.31718 Eigenvalues --- 0.31863 0.32012 0.32036 0.32054 0.32120 Eigenvalues --- 0.32382 0.32977 0.33099 0.33155 0.33180 Eigenvalues --- 0.33209 0.33237 0.33244 0.33261 0.33265 Eigenvalues --- 0.33279 0.33289 0.33300 0.33306 0.33313 Eigenvalues --- 0.33457 0.33558 0.33664 0.33789 0.33891 Eigenvalues --- 0.34544 0.35868 0.42883 0.50017 0.50295 Eigenvalues --- 0.50360 0.50495 0.50518 0.50759 0.50820 Eigenvalues --- 0.51007 0.52243 0.53937 0.56024 0.56306 Eigenvalues --- 0.56363 0.56417 0.56521 0.56598 0.56609 Eigenvalues --- 0.56621 0.56737 0.56815 0.56930 0.56966 Eigenvalues --- 0.57030 0.57058 0.57118 1.00137 RFO step: Lambda=-4.14724605D-03 EMin= 3.09317003D-03 Quartic linear search produced a step of -0.08226. Iteration 1 RMS(Cart)= 0.13973218 RMS(Int)= 0.00319860 Iteration 2 RMS(Cart)= 0.00962702 RMS(Int)= 0.00044096 Iteration 3 RMS(Cart)= 0.00004187 RMS(Int)= 0.00044083 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00044083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29178 -0.00037 0.00108 -0.00912 -0.00817 3.28361 R2 3.78361 0.00714 -0.00168 0.04100 0.03923 3.82284 R3 3.49418 -0.00212 -0.00018 -0.00875 -0.00893 3.48525 R4 3.62993 -0.00288 0.00017 -0.01238 -0.01221 3.61772 R5 3.60485 -0.00288 -0.00033 -0.00529 -0.00562 3.59923 R6 2.71202 0.00347 0.00036 0.00720 0.00766 2.71969 R7 2.91487 -0.00368 -0.00149 0.00312 0.00179 2.91667 R8 2.87122 -0.00084 0.00043 -0.00649 -0.00606 2.86516 R9 2.08355 -0.00174 0.00036 -0.00927 -0.00890 2.07464 R10 2.83430 -0.00135 -0.00026 -0.00069 -0.00094 2.83335 R11 2.07155 -0.00115 0.00043 -0.00761 -0.00718 2.06437 R12 2.29519 0.00193 -0.00003 0.00188 0.00185 2.29705 R13 2.55920 0.00125 0.00010 0.00130 0.00140 2.56060 R14 2.73384 -0.00076 -0.00010 -0.00033 -0.00044 2.73341 R15 2.86723 0.00007 0.00038 -0.00344 -0.00305 2.86418 R16 2.07023 -0.00096 0.00043 -0.00747 -0.00704 2.06319 R17 2.07265 -0.00088 0.00042 -0.00708 -0.00666 2.06599 R18 2.07003 -0.00081 0.00030 -0.00578 -0.00548 2.06455 R19 2.07071 -0.00071 0.00035 -0.00595 -0.00560 2.06511 R20 2.07222 -0.00058 0.00040 -0.00583 -0.00543 2.06679 R21 2.64765 0.00102 -0.00050 0.00751 0.00701 2.65465 R22 2.64374 -0.00105 -0.00011 0.00002 -0.00008 2.64366 R23 2.62844 0.00099 -0.00036 0.00632 0.00596 2.63440 R24 2.05530 -0.00010 0.00032 -0.00379 -0.00347 2.05184 R25 2.64017 0.00077 -0.00048 0.00731 0.00683 2.64701 R26 2.05595 -0.00061 0.00018 -0.00398 -0.00380 2.05215 R27 2.63046 0.00169 -0.00050 0.00895 0.00845 2.63891 R28 2.05582 -0.00063 0.00021 -0.00432 -0.00411 2.05171 R29 2.64123 0.00040 -0.00043 0.00579 0.00535 2.64658 R30 2.05653 -0.00076 0.00027 -0.00520 -0.00493 2.05160 R31 2.05214 -0.00076 -0.00010 -0.00197 -0.00207 2.05007 R32 2.64985 0.00071 -0.00030 0.00541 0.00512 2.65497 R33 2.65874 0.00005 -0.00048 0.00612 0.00566 2.66440 R34 2.63785 0.00056 -0.00036 0.00555 0.00519 2.64303 R35 2.04857 -0.00176 0.00004 -0.00628 -0.00624 2.04233 R36 2.63151 0.00127 -0.00051 0.00802 0.00749 2.63901 R37 2.05496 -0.00079 0.00028 -0.00542 -0.00514 2.04982 R38 2.63615 0.00110 -0.00048 0.00755 0.00706 2.64321 R39 2.05552 -0.00066 0.00026 -0.00482 -0.00456 2.05096 R40 2.63390 0.00054 -0.00042 0.00605 0.00564 2.63954 R41 2.05580 -0.00076 0.00026 -0.00511 -0.00486 2.05095 R42 2.04899 0.00060 0.00042 -0.00278 -0.00237 2.04662 R43 2.65962 -0.00009 -0.00045 0.00501 0.00456 2.66418 R44 2.64258 0.00106 -0.00055 0.00802 0.00747 2.65005 R45 2.63108 0.00046 -0.00046 0.00600 0.00554 2.63662 R46 2.05043 0.00033 0.00029 -0.00208 -0.00179 2.04865 R47 2.63654 0.00174 -0.00042 0.00839 0.00797 2.64451 R48 2.05649 -0.00072 0.00026 -0.00499 -0.00473 2.05176 R49 2.62663 0.00166 -0.00033 0.00749 0.00715 2.63378 R50 2.05570 -0.00069 0.00024 -0.00476 -0.00453 2.05117 R51 2.64417 0.00035 -0.00047 0.00616 0.00568 2.64985 R52 2.05697 -0.00077 0.00024 -0.00510 -0.00486 2.05211 R53 2.04462 0.00131 0.00050 -0.00034 0.00016 2.04478 R54 2.65554 0.00012 -0.00055 0.00637 0.00582 2.66136 R55 2.64730 0.00033 -0.00048 0.00684 0.00635 2.65365 R56 2.63410 0.00067 -0.00043 0.00635 0.00592 2.64002 R57 2.05165 0.00005 0.00029 -0.00268 -0.00239 2.04926 R58 2.63431 0.00141 -0.00047 0.00785 0.00738 2.64169 R59 2.05597 -0.00069 0.00027 -0.00492 -0.00465 2.05132 R60 2.63129 0.00111 -0.00030 0.00608 0.00578 2.63708 R61 2.05534 -0.00065 0.00021 -0.00440 -0.00419 2.05115 R62 2.63981 0.00071 -0.00050 0.00710 0.00660 2.64641 R63 2.05680 -0.00069 0.00021 -0.00449 -0.00427 2.05253 R64 2.04790 -0.00002 0.00027 -0.00367 -0.00340 2.04450 A1 1.26654 -0.00106 -0.00052 0.00171 0.00126 1.26780 A2 1.93334 0.00062 0.00020 0.01046 0.01065 1.94399 A3 1.45610 0.00258 0.00075 0.00712 0.00812 1.46422 A4 2.50104 -0.00039 0.00094 -0.01576 -0.01491 2.48614 A5 1.80297 0.00246 0.00173 0.01009 0.01179 1.81476 A6 2.58859 0.00190 -0.00130 0.02417 0.02282 2.61141 A7 1.61052 0.00082 0.00084 0.00292 0.00384 1.61436 A8 1.82225 -0.00395 0.00029 -0.03581 -0.03537 1.78688 A9 1.83482 0.00006 -0.00092 0.00886 0.00781 1.84263 A10 1.65907 -0.00155 -0.00185 -0.00341 -0.00543 1.65364 A11 1.78944 0.00031 -0.00038 0.00233 0.00190 1.79134 A12 1.68728 0.00100 -0.00061 0.01061 0.01002 1.69729 A13 1.96874 0.00064 0.00310 -0.02655 -0.02346 1.94528 A14 1.87697 -0.00049 0.00045 0.00306 0.00342 1.88039 A15 2.15915 -0.00228 -0.00166 -0.00179 -0.00353 2.15561 A16 1.90382 -0.00048 -0.00140 0.00776 0.00631 1.91013 A17 1.85104 0.00160 0.00025 0.00712 0.00746 1.85850 A18 1.53685 -0.00026 0.00113 -0.01363 -0.01249 1.52436 A19 2.12163 0.00181 0.00191 0.00118 0.00281 2.12444 A20 1.81198 0.00006 -0.00012 0.01030 0.01022 1.82220 A21 2.17630 -0.00199 -0.00240 -0.00624 -0.00860 2.16770 A22 1.90734 0.00054 0.00005 0.00437 0.00447 1.91181 A23 1.86707 0.00012 -0.00018 0.00503 0.00484 1.87191 A24 2.21937 -0.00120 -0.00147 0.01124 0.00506 2.22443 A25 1.92248 0.00081 0.00010 0.00447 -0.00009 1.92239 A26 2.14005 0.00053 0.00143 -0.00728 -0.01048 2.12957 A27 2.02380 -0.00090 -0.00001 -0.00333 -0.00334 2.02046 A28 1.87630 0.00021 0.00038 -0.00225 -0.00186 1.87444 A29 1.90188 -0.00010 -0.00010 0.00003 -0.00007 1.90181 A30 1.89495 -0.00005 -0.00045 0.00436 0.00392 1.89887 A31 1.95665 -0.00007 -0.00001 0.00006 0.00005 1.95670 A32 1.95556 0.00009 0.00016 -0.00014 0.00002 1.95558 A33 1.87727 -0.00009 -0.00002 -0.00184 -0.00187 1.87540 A34 1.93855 0.00019 -0.00007 0.00192 0.00185 1.94040 A35 1.93231 0.00015 0.00001 0.00074 0.00075 1.93306 A36 1.91796 -0.00017 0.00008 -0.00236 -0.00227 1.91569 A37 1.88709 -0.00014 -0.00002 -0.00034 -0.00036 1.88673 A38 1.89474 -0.00004 0.00000 -0.00031 -0.00030 1.89443 A39 1.89202 0.00000 -0.00000 0.00033 0.00033 1.89235 A40 2.08325 0.00084 -0.00072 0.01113 0.01040 2.09366 A41 2.12368 -0.00157 0.00105 -0.01529 -0.01426 2.10942 A42 2.07078 0.00078 -0.00021 0.00500 0.00479 2.07557 A43 2.10725 0.00004 0.00008 -0.00058 -0.00050 2.10675 A44 2.08851 -0.00006 -0.00014 0.00101 0.00087 2.08939 A45 2.08734 0.00002 0.00006 -0.00042 -0.00036 2.08697 A46 2.09908 -0.00065 0.00008 -0.00309 -0.00300 2.09608 A47 2.08841 0.00039 -0.00005 0.00181 0.00176 2.09017 A48 2.09570 0.00027 -0.00004 0.00128 0.00124 2.09694 A49 2.08511 -0.00007 -0.00006 0.00089 0.00083 2.08594 A50 2.09787 -0.00004 0.00009 -0.00137 -0.00128 2.09659 A51 2.10016 0.00011 -0.00003 0.00050 0.00047 2.10063 A52 2.09848 0.00034 0.00002 0.00144 0.00146 2.09994 A53 2.09694 -0.00002 -0.00012 0.00130 0.00117 2.09812 A54 2.08768 -0.00032 0.00010 -0.00271 -0.00260 2.08508 A55 2.10524 -0.00043 0.00010 -0.00356 -0.00347 2.10178 A56 2.08025 -0.00016 0.00007 -0.00214 -0.00207 2.07818 A57 2.09743 0.00059 -0.00018 0.00581 0.00563 2.10306 A58 2.08446 0.00347 0.00116 0.00241 0.00346 2.08792 A59 2.14025 -0.00517 -0.00101 -0.01049 -0.01161 2.12864 A60 2.05845 0.00169 -0.00016 0.00794 0.00771 2.06616 A61 2.11188 -0.00128 0.00006 -0.00589 -0.00583 2.10605 A62 2.10557 0.00107 0.00018 0.00360 0.00378 2.10935 A63 2.06574 0.00021 -0.00024 0.00229 0.00205 2.06779 A64 2.10081 0.00013 0.00002 0.00078 0.00077 2.10158 A65 2.08087 -0.00017 0.00008 -0.00189 -0.00180 2.07907 A66 2.10150 0.00003 -0.00009 0.00111 0.00103 2.10253 A67 2.08383 0.00040 -0.00006 0.00265 0.00255 2.08639 A68 2.10134 -0.00023 -0.00000 -0.00141 -0.00141 2.09993 A69 2.09801 -0.00017 0.00006 -0.00123 -0.00116 2.09685 A70 2.09889 -0.00039 0.00006 -0.00193 -0.00187 2.09702 A71 2.09901 0.00026 -0.00007 0.00168 0.00160 2.10062 A72 2.08528 0.00013 0.00001 0.00025 0.00026 2.08554 A73 2.11249 -0.00055 0.00007 -0.00343 -0.00339 2.10910 A74 2.09874 -0.00015 -0.00031 0.00170 0.00132 2.10006 A75 2.07177 0.00071 0.00018 0.00216 0.00226 2.07403 A76 2.05824 0.00213 -0.00058 0.01414 0.01354 2.07177 A77 2.17844 -0.00354 0.00012 -0.01649 -0.01639 2.16205 A78 2.04482 0.00142 0.00043 0.00286 0.00330 2.04811 A79 2.12387 -0.00083 -0.00020 -0.00309 -0.00331 2.12056 A80 2.09976 0.00009 0.00002 0.00012 0.00009 2.09985 A81 2.05921 0.00073 0.00020 0.00251 0.00267 2.06187 A82 2.09790 0.00006 -0.00005 0.00120 0.00115 2.09905 A83 2.08843 -0.00025 -0.00005 -0.00159 -0.00165 2.08678 A84 2.09676 0.00018 0.00010 0.00041 0.00051 2.09727 A85 2.07655 0.00033 0.00010 0.00140 0.00150 2.07805 A86 2.10242 -0.00015 -0.00009 -0.00026 -0.00035 2.10207 A87 2.10393 -0.00018 0.00001 -0.00112 -0.00111 2.10282 A88 2.10495 -0.00061 0.00006 -0.00287 -0.00281 2.10213 A89 2.09692 0.00039 0.00012 0.00111 0.00123 2.09814 A90 2.08121 0.00022 -0.00018 0.00183 0.00165 2.08286 A91 2.11722 -0.00036 -0.00030 0.00037 0.00009 2.11730 A92 2.10787 -0.00050 0.00007 -0.00421 -0.00415 2.10372 A93 2.05785 0.00086 0.00024 0.00380 0.00404 2.06189 A94 2.06150 0.00221 -0.00025 0.00756 0.00733 2.06883 A95 2.16911 -0.00362 0.00009 -0.00986 -0.00974 2.15937 A96 2.05033 0.00143 0.00032 0.00162 0.00195 2.05228 A97 2.12211 -0.00094 -0.00009 -0.00260 -0.00269 2.11941 A98 2.10249 0.00023 -0.00012 0.00102 0.00090 2.10339 A99 2.05857 0.00072 0.00021 0.00159 0.00180 2.06037 A100 2.09596 0.00016 -0.00011 0.00213 0.00202 2.09798 A101 2.08821 -0.00019 0.00006 -0.00184 -0.00177 2.08644 A102 2.09901 0.00003 0.00004 -0.00029 -0.00025 2.09877 A103 2.07889 0.00016 0.00012 -0.00031 -0.00019 2.07870 A104 2.10220 -0.00009 -0.00013 0.00061 0.00047 2.10267 A105 2.10202 -0.00007 0.00002 -0.00025 -0.00024 2.10178 A106 2.10556 -0.00033 0.00001 -0.00099 -0.00098 2.10458 A107 2.09611 0.00018 0.00002 0.00030 0.00032 2.09643 A108 2.08147 0.00015 -0.00003 0.00072 0.00069 2.08215 A109 2.11244 -0.00046 -0.00022 0.00048 0.00024 2.11268 A110 2.10314 -0.00021 -0.00011 -0.00020 -0.00032 2.10283 A111 2.06720 0.00068 0.00033 0.00001 0.00032 2.06753 D1 -0.05310 -0.00009 -0.00252 0.00896 0.00637 -0.04673 D2 1.65697 0.00210 -0.00085 0.01789 0.01704 1.67401 D3 -2.82933 -0.00121 -0.00027 -0.01817 -0.01822 -2.84754 D4 -1.26460 -0.00029 -0.00250 -0.01240 -0.01475 -1.27935 D5 0.04825 0.00020 0.00235 -0.00806 -0.00569 0.04256 D6 2.32336 -0.00167 0.00112 -0.02599 -0.02486 2.29850 D7 -1.86087 -0.00029 0.00202 -0.00970 -0.00762 -1.86850 D8 -1.83535 0.00032 0.00266 -0.01683 -0.01422 -1.84957 D9 0.43975 -0.00155 0.00143 -0.03476 -0.03338 0.40637 D10 2.53870 -0.00017 0.00233 -0.01846 -0.01614 2.52256 D11 0.79027 0.00061 0.00587 -0.03643 -0.03064 0.75962 D12 3.06537 -0.00126 0.00464 -0.05436 -0.04981 3.01557 D13 -1.11886 0.00011 0.00554 -0.03807 -0.03257 -1.15143 D14 2.59556 -0.00023 0.00318 -0.02785 -0.02468 2.57088 D15 -1.41252 -0.00209 0.00195 -0.04578 -0.04384 -1.45636 D16 0.68644 -0.00072 0.00285 -0.02948 -0.02661 0.65983 D17 -0.68599 0.00124 0.00485 0.08451 0.08914 -0.59685 D18 2.44875 0.00078 0.00511 0.05775 0.06272 2.51147 D19 0.64289 0.00100 0.00489 0.09128 0.09614 0.73904 D20 -2.50555 0.00054 0.00515 0.06452 0.06972 -2.43583 D21 -2.22784 -0.00027 0.00387 0.08745 0.09121 -2.13663 D22 0.90690 -0.00074 0.00412 0.06069 0.06479 0.97169 D23 2.32008 0.00263 0.00605 0.09976 0.10599 2.42606 D24 -0.82837 0.00216 0.00630 0.07300 0.07957 -0.74880 D25 1.13826 -0.00057 0.00369 -0.05602 -0.05234 1.08592 D26 -1.93891 -0.00093 0.00425 -0.06589 -0.06164 -2.00055 D27 0.43199 -0.00041 0.00065 -0.02938 -0.02868 0.40332 D28 -2.64518 -0.00077 0.00121 -0.03925 -0.03797 -2.68315 D29 3.05491 0.00078 0.00406 -0.04250 -0.03857 3.01634 D30 -0.02227 0.00042 0.00462 -0.05237 -0.04787 -0.07013 D31 -1.35988 -0.00028 0.00261 -0.04036 -0.03769 -1.39757 D32 1.84613 -0.00064 0.00317 -0.05024 -0.04699 1.79914 D33 -0.30093 -0.00032 0.00287 -0.00805 -0.00533 -0.30627 D34 2.76668 0.00007 0.00685 -0.01912 -0.01243 2.75425 D35 -1.40680 0.00013 0.00314 -0.02534 -0.02210 -1.42890 D36 1.66082 0.00051 0.00712 -0.03642 -0.02919 1.63162 D37 3.05365 -0.00268 0.00121 -0.03767 -0.03645 3.01721 D38 -0.16192 -0.00230 0.00519 -0.04875 -0.04354 -0.20546 D39 1.19628 0.00193 0.00160 -0.00054 0.00108 1.19736 D40 -2.01930 0.00231 0.00558 -0.01162 -0.00601 -2.02531 D41 0.06623 0.00030 0.00313 -0.01041 -0.00729 0.05894 D42 -2.21918 0.00206 0.00393 -0.00144 0.00249 -2.21670 D43 2.02918 0.00004 0.00149 0.00290 0.00442 2.03360 D44 -0.05627 -0.00014 -0.00273 0.00961 0.00682 -0.04945 D45 -2.28747 -0.00130 -0.00496 0.02273 0.01768 -2.26978 D46 1.75825 -0.00014 -0.00246 0.01596 0.01347 1.77172 D47 2.09342 0.00027 -0.00011 -0.01754 -0.01768 2.07574 D48 -0.13778 -0.00090 -0.00234 -0.00443 -0.00682 -0.14460 D49 -2.37525 0.00027 0.00017 -0.01119 -0.01103 -2.38628 D50 -1.99704 0.00010 -0.00262 -0.00016 -0.00285 -1.99989 D51 2.05495 -0.00106 -0.00485 0.01296 0.00801 2.06296 D52 -0.18252 0.00010 -0.00235 0.00619 0.00380 -0.17872 D53 -2.97472 -0.00090 -0.00121 -0.03628 -0.03731 -3.01203 D54 0.05315 -0.00035 0.00010 -0.02716 -0.02692 0.02623 D55 1.29095 -0.00114 -0.00190 -0.02512 -0.02711 1.26384 D56 -1.96436 -0.00059 -0.00059 -0.01600 -0.01672 -1.98108 D57 -0.92454 -0.00014 0.00127 -0.04254 -0.04129 -0.96583 D58 2.10333 0.00041 0.00258 -0.03342 -0.03090 2.07242 D59 -1.83353 0.00005 -0.00732 0.03614 0.02873 -1.80480 D60 1.25436 0.00289 -0.00584 0.21245 0.20671 1.46108 D61 0.12358 -0.00044 -0.00600 0.01044 0.00437 0.12795 D62 -3.07171 0.00240 -0.00451 0.18675 0.18235 -2.88936 D63 2.37753 -0.00138 -0.00832 0.01697 0.00854 2.38607 D64 -0.81776 0.00146 -0.00684 0.19329 0.18652 -0.63124 D65 -3.10546 -0.00121 -0.00119 -0.07708 -0.07743 3.10029 D66 -0.01466 0.00142 0.00014 0.09038 0.08969 0.07503 D67 -3.00929 0.00005 0.00059 -0.00358 -0.00299 -3.01228 D68 -0.88496 0.00004 0.00075 -0.00484 -0.00409 -0.88905 D69 1.15490 -0.00015 0.00043 -0.00460 -0.00418 1.15072 D70 -1.07013 0.00003 -0.00127 0.01592 0.01465 -1.05548 D71 1.02664 0.00008 -0.00134 0.01725 0.01592 1.04256 D72 3.11617 0.00007 -0.00128 0.01662 0.01533 3.13150 D73 3.12326 0.00005 -0.00140 0.01731 0.01591 3.13917 D74 -1.06316 0.00010 -0.00146 0.01864 0.01718 -1.04597 D75 1.02637 0.00009 -0.00141 0.01801 0.01660 1.04297 D76 1.01049 0.00015 -0.00148 0.01976 0.01828 1.02877 D77 3.10726 0.00020 -0.00154 0.02109 0.01955 3.12681 D78 -1.08639 0.00019 -0.00149 0.02045 0.01896 -1.06743 D79 3.06113 0.00022 0.00084 0.00454 0.00546 3.06659 D80 -0.09444 0.00023 0.00088 0.00501 0.00596 -0.08848 D81 0.02980 -0.00016 -0.00050 -0.00294 -0.00346 0.02633 D82 -3.12576 -0.00014 -0.00046 -0.00248 -0.00297 -3.12874 D83 -3.05915 -0.00033 -0.00068 -0.00603 -0.00665 -3.06580 D84 0.05827 -0.00022 -0.00108 -0.00065 -0.00168 0.05659 D85 -0.03049 0.00022 0.00059 0.00342 0.00401 -0.02649 D86 3.08693 0.00033 0.00019 0.00880 0.00897 3.09590 D87 -0.01121 0.00002 0.00014 0.00039 0.00054 -0.01068 D88 3.13099 0.00005 0.00010 0.00093 0.00103 3.13202 D89 -3.13885 0.00000 0.00010 -0.00009 0.00004 -3.13881 D90 0.00335 0.00003 0.00007 0.00045 0.00053 0.00389 D91 -0.00717 0.00011 0.00013 0.00196 0.00208 -0.00509 D92 -3.13904 0.00002 -0.00003 0.00049 0.00045 -3.13858 D93 3.13381 0.00008 0.00017 0.00141 0.00159 3.13539 D94 0.00194 -0.00001 0.00001 -0.00006 -0.00004 0.00190 D95 0.00644 -0.00006 -0.00004 -0.00152 -0.00157 0.00487 D96 -3.12151 -0.00016 -0.00004 -0.00450 -0.00454 -3.12604 D97 3.13829 0.00003 0.00012 -0.00006 0.00005 3.13835 D98 0.01034 -0.00008 0.00012 -0.00304 -0.00291 0.00743 D99 0.01268 -0.00011 -0.00032 -0.00123 -0.00154 0.01114 D100 -3.10451 -0.00021 0.00007 -0.00655 -0.00646 -3.11097 D101 3.14070 -0.00001 -0.00033 0.00177 0.00144 -3.14105 D102 0.02351 -0.00011 0.00007 -0.00356 -0.00349 0.02002 D103 3.13129 -0.00019 -0.00051 -0.00749 -0.00816 3.12312 D104 -0.01083 -0.00008 -0.00021 -0.00869 -0.00903 -0.01986 D105 -0.00378 0.00028 -0.00075 0.01809 0.01739 0.01361 D106 3.13729 0.00039 -0.00045 0.01689 0.01653 -3.12937 D107 -3.13285 0.00020 0.00033 0.01128 0.01154 -3.12131 D108 0.03016 -0.00004 0.00241 -0.01280 -0.01043 0.01973 D109 0.00199 -0.00025 0.00059 -0.01512 -0.01458 -0.01259 D110 -3.11819 -0.00049 0.00267 -0.03920 -0.03655 3.12845 D111 -0.00008 -0.00007 0.00017 -0.00598 -0.00581 -0.00589 D112 3.14028 -0.00005 0.00016 -0.00476 -0.00460 3.13568 D113 -3.14116 -0.00018 -0.00012 -0.00481 -0.00497 3.13706 D114 -0.00080 -0.00016 -0.00014 -0.00359 -0.00375 -0.00455 D115 0.00577 -0.00017 0.00059 -0.00959 -0.00898 -0.00321 D116 -3.13659 -0.00008 0.00019 -0.00264 -0.00243 -3.13902 D117 -3.13457 -0.00019 0.00061 -0.01082 -0.01021 3.13840 D118 0.00625 -0.00010 0.00021 -0.00386 -0.00366 0.00259 D119 -0.00754 0.00019 -0.00076 0.01253 0.01178 0.00424 D120 3.13604 0.00018 -0.00085 0.01364 0.01277 -3.13437 D121 3.13482 0.00011 -0.00036 0.00559 0.00524 3.14007 D122 -0.00479 0.00009 -0.00046 0.00670 0.00624 0.00145 D123 0.00366 0.00002 0.00017 -0.00001 0.00012 0.00378 D124 3.12417 0.00024 -0.00190 0.02369 0.02175 -3.13727 D125 -3.13990 0.00004 0.00026 -0.00111 -0.00087 -3.14077 D126 -0.01940 0.00026 -0.00181 0.02259 0.02077 0.00137 D127 -3.13062 0.00002 0.00142 -0.00836 -0.00703 -3.13764 D128 -0.01826 -0.00028 0.00285 -0.02713 -0.02435 -0.04261 D129 -0.04846 0.00016 0.00090 -0.00002 0.00089 -0.04757 D130 3.06390 -0.00014 0.00232 -0.01880 -0.01643 3.04747 D131 3.12233 0.00017 -0.00183 0.01153 0.00964 3.13197 D132 0.00526 0.00012 -0.00246 0.01318 0.01067 0.01593 D133 0.04470 -0.00021 -0.00123 0.00134 0.00011 0.04481 D134 -3.07236 -0.00026 -0.00187 0.00299 0.00113 -3.07123 D135 0.02018 -0.00008 0.00031 -0.00502 -0.00473 0.01545 D136 -3.13668 -0.00009 0.00019 -0.00416 -0.00397 -3.14065 D137 -3.09283 0.00023 -0.00108 0.01337 0.01227 -3.08056 D138 0.03349 0.00021 -0.00120 0.01423 0.01303 0.04652 D139 0.01335 0.00001 -0.00121 0.00865 0.00746 0.02081 D140 3.12921 0.00019 -0.00062 0.00985 0.00924 3.13845 D141 -3.11290 0.00003 -0.00109 0.00780 0.00671 -3.10618 D142 0.00296 0.00020 -0.00050 0.00900 0.00849 0.01146 D143 -0.01693 -0.00007 0.00088 -0.00744 -0.00655 -0.02349 D144 3.10884 0.00012 0.00088 -0.00223 -0.00135 3.10748 D145 -3.13277 -0.00025 0.00029 -0.00865 -0.00835 -3.14111 D146 -0.00700 -0.00006 0.00029 -0.00343 -0.00314 -0.01014 D147 -0.01300 0.00021 0.00037 0.00254 0.00290 -0.01010 D148 3.10475 0.00024 0.00099 0.00082 0.00178 3.10653 D149 -3.13891 0.00002 0.00037 -0.00263 -0.00226 -3.14116 D150 -0.02116 0.00005 0.00098 -0.00434 -0.00337 -0.02453 D151 3.11203 -0.00030 0.00266 -0.01795 -0.01532 3.09672 D152 -0.02289 -0.00039 0.00270 -0.02033 -0.01767 -0.04055 D153 0.03933 -0.00044 -0.00104 -0.00711 -0.00814 0.03119 D154 -3.09559 -0.00052 -0.00100 -0.00950 -0.01049 -3.10608 D155 -3.11588 -0.00003 -0.00288 0.01632 0.01342 -3.10245 D156 -0.00486 0.00048 -0.00284 0.02765 0.02480 0.01994 D157 -0.04783 0.00038 0.00106 0.00554 0.00661 -0.04122 D158 3.06319 0.00089 0.00110 0.01688 0.01798 3.08117 D159 -0.00352 0.00016 0.00046 0.00193 0.00238 -0.00114 D160 3.13446 0.00012 0.00008 0.00314 0.00322 3.13768 D161 3.13157 0.00024 0.00043 0.00425 0.00467 3.13624 D162 -0.01364 0.00020 0.00004 0.00547 0.00551 -0.00813 D163 -0.02471 0.00021 0.00012 0.00495 0.00508 -0.01964 D164 3.12919 -0.00004 -0.00029 0.00113 0.00085 3.13004 D165 3.12052 0.00026 0.00051 0.00373 0.00424 3.12476 D166 -0.00877 0.00001 0.00010 -0.00008 0.00001 -0.00876 D167 0.01618 -0.00026 -0.00010 -0.00647 -0.00656 0.00962 D168 -3.11524 -0.00043 -0.00023 -0.00979 -0.01002 -3.12526 D169 -3.13772 -0.00001 0.00031 -0.00264 -0.00233 -3.14005 D170 0.01405 -0.00018 0.00018 -0.00597 -0.00579 0.00826 D171 0.02099 -0.00008 -0.00052 0.00108 0.00056 0.02155 D172 -3.09065 -0.00056 -0.00055 -0.01002 -0.01058 -3.10122 D173 -3.13069 0.00010 -0.00038 0.00437 0.00399 -3.12670 D174 0.04086 -0.00039 -0.00041 -0.00673 -0.00715 0.03371 Item Value Threshold Converged? Maximum Force 0.007141 0.000450 NO RMS Force 0.001068 0.000300 NO Maximum Displacement 0.908767 0.001800 NO RMS Displacement 0.141628 0.001200 NO Predicted change in Energy=-2.635408D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.636043 0.410392 -0.222880 2 8 0 0.479550 1.472055 -1.027632 3 6 0 1.451531 0.557585 -1.566409 4 6 0 0.760456 -0.747604 -1.117980 5 6 0 1.451366 -1.858177 -0.384969 6 8 0 2.580336 -1.856355 0.065560 7 8 0 0.689825 -2.978656 -0.410263 8 6 0 1.267607 -4.145882 0.219012 9 6 0 0.354690 -5.318976 -0.077042 10 1 0 -0.647136 -5.150705 0.324966 11 1 0 0.265844 -5.478288 -1.154521 12 1 0 0.762427 -6.227939 0.374302 13 1 0 2.274487 -4.299232 -0.174300 14 1 0 1.359816 -3.958252 1.292110 15 1 0 0.238783 -1.195147 -1.967060 16 6 0 2.860317 0.941670 -1.158257 17 6 0 3.960043 0.264735 -1.711225 18 6 0 5.262990 0.662880 -1.415887 19 6 0 5.488657 1.756267 -0.569933 20 6 0 4.400151 2.445716 -0.031522 21 6 0 3.091787 2.044644 -0.329422 22 1 0 2.244028 2.595267 0.064306 23 1 0 4.561878 3.303618 0.613848 24 1 0 6.503187 2.068491 -0.341831 25 1 0 6.101894 0.122950 -1.844841 26 1 0 3.794900 -0.585589 -2.365906 27 1 0 1.412407 0.634411 -2.660872 28 6 0 -0.249168 0.265817 1.574597 29 6 0 1.088128 0.310300 2.003025 30 6 0 1.404865 0.224830 3.362638 31 6 0 0.393544 0.100720 4.317648 32 6 0 -0.942897 0.066065 3.906354 33 6 0 -1.261609 0.150000 2.549009 34 1 0 -2.303569 0.125173 2.254654 35 1 0 -1.739733 -0.023304 4.637771 36 1 0 0.640940 0.036916 5.372468 37 1 0 2.446089 0.256213 3.665096 38 1 0 1.895221 0.409898 1.291192 39 6 0 -1.799735 1.929750 -0.271361 40 6 0 -2.189091 2.444720 -1.524682 41 6 0 -3.031231 3.552338 -1.627979 42 6 0 -3.497641 4.193750 -0.474977 43 6 0 -3.088816 3.725673 0.772529 44 6 0 -2.244864 2.610199 0.871194 45 1 0 -1.923895 2.298721 1.856484 46 1 0 -3.413858 4.228740 1.678349 47 1 0 -4.150551 5.057416 -0.552111 48 1 0 -3.311872 3.922231 -2.609439 49 1 0 -1.801959 2.009794 -2.439141 50 6 0 -2.018597 -0.857610 -0.552018 51 6 0 -2.631448 -0.870815 -1.819946 52 6 0 -3.614263 -1.809183 -2.144378 53 6 0 -4.011381 -2.765136 -1.204887 54 6 0 -3.396515 -2.781990 0.047721 55 6 0 -2.403005 -1.847887 0.366407 56 1 0 -1.922478 -1.915897 1.333352 57 1 0 -3.681553 -3.527141 0.784763 58 1 0 -4.782147 -3.489468 -1.448624 59 1 0 -4.068999 -1.789081 -3.129846 60 1 0 -2.346433 -0.148430 -2.576845 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1461364 0.1185478 0.0942529 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3627.1214768381 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.59D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93710/Gau-95540.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998882 0.032307 0.007169 -0.033755 Ang= 5.42 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.31835408 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T 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 15 -0.005882389 -0.001007913 0.000794292 2 8 -0.000275060 0.004312793 -0.003266728 3 6 0.000831779 -0.003633559 -0.002528677 4 6 -0.001910043 -0.001453020 -0.000143151 5 6 0.014317176 0.006457987 0.009902266 6 8 -0.007816503 -0.004645014 -0.000597804 7 8 -0.003542936 -0.000167259 -0.004398623 8 6 -0.001541844 0.001746606 0.000418531 9 6 -0.000196499 -0.000216531 0.000189927 10 1 -0.001245734 0.000379905 -0.000561143 11 1 0.000830635 0.000972712 0.000400790 12 1 0.000774428 -0.000505178 -0.000995502 13 1 0.001068550 -0.000192274 0.001013696 14 1 -0.000665767 -0.001252293 -0.000488142 15 1 0.000440555 -0.000118179 -0.001573223 16 6 0.003206500 -0.001574783 0.000964000 17 6 -0.002331707 -0.002218509 0.000291249 18 6 -0.003165414 0.000420671 -0.000528995 19 6 -0.001018677 0.002422270 -0.001719468 20 6 0.002582971 0.001734056 -0.000928301 21 6 0.001850071 -0.001510269 0.001526547 22 1 0.000389246 -0.000253066 0.000394478 23 1 -0.000556194 -0.000729850 0.000464661 24 1 0.000090512 -0.000654631 0.000447603 25 1 0.000600533 -0.000162451 0.000132165 26 1 0.000582869 0.000666985 -0.000443370 27 1 0.000318305 0.001590196 -0.000787244 28 6 0.000554913 -0.002130190 -0.000874153 29 6 -0.002257756 -0.000052926 -0.002639812 30 6 -0.001851058 0.002577570 -0.001392676 31 6 0.000737908 0.002724464 0.001766148 32 6 0.002370536 -0.000159686 0.002538150 33 6 0.002177387 -0.002713499 0.000140957 34 1 -0.000007668 0.000853668 -0.000343455 35 1 -0.000559829 -0.000129740 -0.000721263 36 1 -0.000083965 -0.000835568 -0.000463480 37 1 0.000296005 -0.001005535 0.000187475 38 1 0.001176014 0.000484900 0.000385972 39 6 -0.002042713 -0.000180394 0.000931708 40 6 -0.002956281 -0.001316097 -0.000663414 41 6 -0.000341513 -0.002431648 -0.002140622 42 6 0.002945162 -0.001132238 -0.000519438 43 6 0.003088446 0.001378907 0.000475207 44 6 -0.001257920 0.003059869 0.001030338 45 1 -0.000463136 -0.000064534 0.000165429 46 1 -0.000757605 -0.000473981 -0.000135877 47 1 -0.000757840 0.000455209 0.000292430 48 1 -0.000033716 0.000816351 0.000509223 49 1 0.001341649 0.000339962 -0.000224606 50 6 0.001178201 0.002929888 0.001170924 51 6 -0.000590463 -0.000751089 -0.002649644 52 6 -0.000374933 -0.003246612 -0.000902398 53 6 -0.000602084 -0.002204087 0.002438245 54 6 0.000106719 0.000758083 0.002896260 55 6 0.001996982 0.001687476 0.000722141 56 1 -0.000177496 -0.000843881 -0.000288564 57 1 0.000013038 -0.000292725 -0.000675480 58 1 0.000194934 0.000594587 -0.000471646 59 1 0.000098216 0.000893109 0.000262342 60 1 -0.000895500 0.000000983 0.001213746 ------------------------------------------------------------------- Cartesian Forces: Max 0.014317176 RMS 0.002158780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004581742 RMS 0.001226354 Search for a local minimum. Step number 7 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -5.93D-04 DEPred=-2.64D-03 R= 2.25D-01 Trust test= 2.25D-01 RLast= 4.91D-01 DXMaxT set to 1.43D+00 ITU= 0 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00298 0.00323 0.00400 0.00451 0.00502 Eigenvalues --- 0.00767 0.01186 0.01469 0.01474 0.01533 Eigenvalues --- 0.01693 0.01951 0.02125 0.02165 0.02332 Eigenvalues --- 0.02511 0.02767 0.02816 0.02820 0.02832 Eigenvalues --- 0.02833 0.02835 0.02841 0.02842 0.02842 Eigenvalues --- 0.02843 0.02845 0.02850 0.02852 0.02854 Eigenvalues --- 0.02857 0.02858 0.02859 0.02860 0.02861 Eigenvalues --- 0.02864 0.02864 0.02867 0.02867 0.02868 Eigenvalues --- 0.02871 0.02871 0.02874 0.02874 0.02877 Eigenvalues --- 0.02879 0.02963 0.03092 0.03375 0.04158 Eigenvalues --- 0.04344 0.04517 0.05271 0.05502 0.05513 Eigenvalues --- 0.05629 0.06310 0.06925 0.08717 0.09557 Eigenvalues --- 0.11198 0.11362 0.13271 0.13619 0.14561 Eigenvalues --- 0.15737 0.15973 0.15984 0.15992 0.15994 Eigenvalues --- 0.15996 0.15999 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 --- 0.16011 0.16046 0.16197 0.16234 0.19128 Eigenvalues --- 0.19923 0.21778 0.21962 0.21990 0.21998 Eigenvalues --- 0.21999 0.22000 0.22001 0.22005 0.22009 Eigenvalues --- 0.22183 0.22220 0.22543 0.23235 0.23472 Eigenvalues --- 0.23540 0.23767 0.24089 0.24582 0.24938 Eigenvalues --- 0.24997 0.25275 0.25879 0.27150 0.28373 Eigenvalues --- 0.29051 0.29514 0.30367 0.30992 0.31710 Eigenvalues --- 0.31830 0.32012 0.32036 0.32062 0.32118 Eigenvalues --- 0.32347 0.33087 0.33130 0.33172 0.33194 Eigenvalues --- 0.33236 0.33238 0.33244 0.33264 0.33274 Eigenvalues --- 0.33287 0.33291 0.33303 0.33313 0.33324 Eigenvalues --- 0.33459 0.33606 0.33680 0.33788 0.33912 Eigenvalues --- 0.34764 0.35022 0.42892 0.50206 0.50399 Eigenvalues --- 0.50504 0.50534 0.50691 0.50787 0.50830 Eigenvalues --- 0.51001 0.52246 0.55365 0.56141 0.56318 Eigenvalues --- 0.56388 0.56417 0.56505 0.56600 0.56619 Eigenvalues --- 0.56625 0.56728 0.56864 0.56961 0.56967 Eigenvalues --- 0.57031 0.57058 0.57326 1.00028 RFO step: Lambda=-3.35857139D-03 EMin= 2.98260451D-03 Quartic linear search produced a step of -0.41979. Iteration 1 RMS(Cart)= 0.10739296 RMS(Int)= 0.00234536 Iteration 2 RMS(Cart)= 0.00595214 RMS(Int)= 0.00032536 Iteration 3 RMS(Cart)= 0.00001433 RMS(Int)= 0.00032531 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00032531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28361 -0.00130 0.00343 -0.01416 -0.01070 3.27291 R2 3.82284 0.00012 -0.01647 0.04733 0.03092 3.85376 R3 3.48525 0.00034 0.00375 -0.00786 -0.00411 3.48114 R4 3.61772 0.00118 0.00513 -0.01711 -0.01199 3.60573 R5 3.59923 -0.00297 0.00236 -0.01643 -0.01408 3.58515 R6 2.71969 0.00399 -0.00322 0.01339 0.01011 2.72980 R7 2.91667 -0.00402 -0.00075 -0.01278 -0.01359 2.90308 R8 2.86516 0.00239 0.00254 -0.00181 0.00073 2.86589 R9 2.07464 0.00092 0.00374 -0.00554 -0.00180 2.07285 R10 2.83335 -0.00314 0.00040 -0.01019 -0.00979 2.82356 R11 2.06437 0.00026 0.00301 -0.00519 -0.00218 2.06219 R12 2.29705 0.00102 -0.00078 0.00296 0.00218 2.29923 R13 2.56060 0.00297 -0.00059 0.00469 0.00410 2.56471 R14 2.73341 -0.00107 0.00018 -0.00167 -0.00149 2.73192 R15 2.86418 0.00115 0.00128 0.00028 0.00156 2.86573 R16 2.06319 0.00144 0.00296 -0.00298 -0.00002 2.06317 R17 2.06599 0.00150 0.00279 -0.00260 0.00020 2.06618 R18 2.06455 0.00140 0.00230 -0.00197 0.00033 2.06488 R19 2.06511 0.00132 0.00235 -0.00194 0.00041 2.06552 R20 2.06679 0.00134 0.00228 -0.00167 0.00061 2.06740 R21 2.65465 -0.00253 -0.00294 0.00196 -0.00098 2.65367 R22 2.64366 -0.00047 0.00003 -0.00197 -0.00193 2.64172 R23 2.63440 -0.00200 -0.00250 0.00178 -0.00073 2.63367 R24 2.05184 0.00097 0.00146 -0.00040 0.00106 2.05290 R25 2.64701 -0.00245 -0.00287 0.00185 -0.00102 2.64598 R26 2.05215 0.00063 0.00160 -0.00191 -0.00032 2.05183 R27 2.63891 -0.00300 -0.00355 0.00284 -0.00071 2.63820 R28 2.05171 0.00079 0.00172 -0.00194 -0.00021 2.05150 R29 2.64658 -0.00196 -0.00225 0.00111 -0.00114 2.64544 R30 2.05160 0.00100 0.00207 -0.00225 -0.00018 2.05142 R31 2.05007 -0.00050 0.00087 -0.00260 -0.00174 2.04834 R32 2.65497 -0.00240 -0.00215 0.00060 -0.00155 2.65342 R33 2.66440 -0.00234 -0.00237 0.00047 -0.00191 2.66249 R34 2.64303 -0.00184 -0.00218 0.00132 -0.00086 2.64217 R35 2.04233 0.00106 0.00262 -0.00457 -0.00195 2.04038 R36 2.63901 -0.00289 -0.00315 0.00216 -0.00098 2.63802 R37 2.04982 0.00103 0.00216 -0.00233 -0.00017 2.04965 R38 2.64321 -0.00243 -0.00296 0.00223 -0.00073 2.64248 R39 2.05096 0.00095 0.00192 -0.00194 -0.00002 2.05094 R40 2.63954 -0.00196 -0.00237 0.00129 -0.00108 2.63847 R41 2.05095 0.00091 0.00204 -0.00228 -0.00024 2.05071 R42 2.04662 0.00084 0.00099 0.00129 0.00229 2.04891 R43 2.66418 -0.00222 -0.00191 -0.00041 -0.00232 2.66186 R44 2.65005 -0.00136 -0.00314 0.00244 -0.00069 2.64937 R45 2.63662 -0.00224 -0.00233 0.00119 -0.00114 2.63548 R46 2.04865 0.00121 0.00075 0.00136 0.00211 2.05076 R47 2.64451 -0.00278 -0.00335 0.00316 -0.00019 2.64432 R48 2.05176 0.00096 0.00199 -0.00211 -0.00012 2.05164 R49 2.63378 -0.00205 -0.00300 0.00333 0.00032 2.63410 R50 2.05117 0.00092 0.00190 -0.00202 -0.00012 2.05105 R51 2.64985 -0.00236 -0.00238 0.00077 -0.00162 2.64823 R52 2.05211 0.00090 0.00204 -0.00232 -0.00028 2.05183 R53 2.04478 -0.00002 -0.00007 0.00328 0.00322 2.04800 R54 2.66136 -0.00296 -0.00244 0.00059 -0.00186 2.65951 R55 2.65365 -0.00213 -0.00267 0.00108 -0.00158 2.65207 R56 2.64002 -0.00257 -0.00249 0.00092 -0.00157 2.63845 R57 2.04926 0.00117 0.00100 0.00026 0.00127 2.05053 R58 2.64169 -0.00217 -0.00310 0.00279 -0.00031 2.64138 R59 2.05132 0.00094 0.00195 -0.00209 -0.00014 2.05118 R60 2.63708 -0.00190 -0.00243 0.00171 -0.00072 2.63636 R61 2.05115 0.00077 0.00176 -0.00200 -0.00024 2.05091 R62 2.64641 -0.00244 -0.00277 0.00172 -0.00105 2.64535 R63 2.05253 0.00073 0.00179 -0.00216 -0.00037 2.05216 R64 2.04450 0.00090 0.00143 -0.00110 0.00033 2.04483 A1 1.26780 -0.00041 -0.00053 -0.00194 -0.00248 1.26532 A2 1.94399 0.00072 -0.00447 0.01836 0.01393 1.95792 A3 1.46422 0.00054 -0.00341 0.02028 0.01687 1.48109 A4 2.48614 -0.00194 0.00626 -0.02769 -0.02136 2.46477 A5 1.81476 -0.00219 -0.00495 0.00543 0.00048 1.81524 A6 2.61141 0.00017 -0.00958 0.03188 0.02231 2.63372 A7 1.61436 -0.00049 -0.00161 -0.00096 -0.00251 1.61185 A8 1.78688 0.00230 0.01485 -0.03325 -0.01850 1.76837 A9 1.84263 0.00090 -0.00328 0.01097 0.00768 1.85031 A10 1.65364 -0.00052 0.00228 -0.01130 -0.00879 1.64485 A11 1.79134 -0.00030 -0.00080 0.00320 0.00240 1.79373 A12 1.69729 -0.00084 -0.00421 0.01033 0.00620 1.70350 A13 1.94528 0.00240 0.00985 0.00282 0.01275 1.95802 A14 1.88039 -0.00006 -0.00143 0.00521 0.00376 1.88415 A15 2.15561 -0.00123 0.00148 -0.01489 -0.01348 2.14213 A16 1.91013 -0.00097 -0.00265 -0.00972 -0.01240 1.89773 A17 1.85850 0.00073 -0.00313 0.00835 0.00499 1.86349 A18 1.52436 0.00149 0.00524 -0.01082 -0.00565 1.51871 A19 2.12444 -0.00102 -0.00118 0.00188 0.00052 2.12495 A20 1.82220 -0.00023 -0.00429 0.01145 0.00717 1.82937 A21 2.16770 -0.00094 0.00361 -0.02246 -0.01883 2.14887 A22 1.91181 0.00017 -0.00188 0.01227 0.01039 1.92220 A23 1.87191 0.00062 -0.00203 0.01026 0.00827 1.88019 A24 2.22443 -0.00148 -0.00212 0.00081 -0.00475 2.21968 A25 1.92239 -0.00228 0.00004 0.00260 -0.00082 1.92156 A26 2.12957 0.00458 0.00440 0.00942 0.01034 2.13991 A27 2.02046 0.00223 0.00140 -0.00008 0.00132 2.02178 A28 1.87444 -0.00022 0.00078 -0.00122 -0.00044 1.87400 A29 1.90181 -0.00010 0.00003 -0.00126 -0.00123 1.90058 A30 1.89887 0.00011 -0.00164 0.00189 0.00025 1.89911 A31 1.95670 0.00034 -0.00002 0.00128 0.00126 1.95797 A32 1.95558 -0.00015 -0.00001 0.00053 0.00052 1.95611 A33 1.87540 0.00003 0.00078 -0.00121 -0.00043 1.87497 A34 1.94040 -0.00036 -0.00078 0.00009 -0.00069 1.93971 A35 1.93306 0.00008 -0.00031 0.00128 0.00096 1.93402 A36 1.91569 0.00034 0.00095 -0.00054 0.00041 1.91610 A37 1.88673 0.00013 0.00015 -0.00020 -0.00005 1.88668 A38 1.89443 -0.00001 0.00013 -0.00035 -0.00022 1.89421 A39 1.89235 -0.00018 -0.00014 -0.00030 -0.00044 1.89191 A40 2.09366 -0.00154 -0.00437 0.00405 -0.00033 2.09332 A41 2.10942 0.00258 0.00599 -0.00528 0.00070 2.11012 A42 2.07557 -0.00103 -0.00201 0.00254 0.00052 2.07610 A43 2.10675 0.00034 0.00021 0.00023 0.00044 2.10719 A44 2.08939 -0.00034 -0.00037 -0.00046 -0.00083 2.08856 A45 2.08697 0.00001 0.00015 0.00023 0.00038 2.08735 A46 2.09608 0.00041 0.00126 -0.00201 -0.00075 2.09532 A47 2.09017 -0.00016 -0.00074 0.00152 0.00079 2.09095 A48 2.09694 -0.00025 -0.00052 0.00049 -0.00003 2.09691 A49 2.08594 -0.00010 -0.00035 0.00024 -0.00011 2.08583 A50 2.09659 0.00016 0.00054 -0.00058 -0.00004 2.09655 A51 2.10063 -0.00006 -0.00020 0.00036 0.00016 2.10079 A52 2.09994 0.00002 -0.00061 0.00142 0.00081 2.10075 A53 2.09812 -0.00025 -0.00049 0.00014 -0.00035 2.09776 A54 2.08508 0.00023 0.00109 -0.00154 -0.00044 2.08463 A55 2.10178 0.00037 0.00146 -0.00225 -0.00079 2.10098 A56 2.07818 0.00013 0.00087 -0.00097 -0.00010 2.07809 A57 2.10306 -0.00049 -0.00236 0.00325 0.00089 2.10395 A58 2.08792 -0.00048 -0.00145 0.00866 0.00725 2.09517 A59 2.12864 0.00081 0.00487 -0.01591 -0.01100 2.11765 A60 2.06616 -0.00032 -0.00324 0.00681 0.00361 2.06977 A61 2.10605 0.00026 0.00245 -0.00532 -0.00288 2.10317 A62 2.10935 -0.00056 -0.00159 0.00321 0.00162 2.11097 A63 2.06779 0.00030 -0.00086 0.00211 0.00125 2.06904 A64 2.10158 -0.00002 -0.00032 0.00083 0.00051 2.10209 A65 2.07907 0.00027 0.00075 -0.00089 -0.00014 2.07893 A66 2.10253 -0.00025 -0.00043 0.00006 -0.00037 2.10216 A67 2.08639 -0.00010 -0.00107 0.00198 0.00092 2.08730 A68 2.09993 -0.00000 0.00059 -0.00120 -0.00061 2.09932 A69 2.09685 0.00011 0.00049 -0.00079 -0.00031 2.09655 A70 2.09702 0.00021 0.00078 -0.00140 -0.00062 2.09640 A71 2.10062 -0.00022 -0.00067 0.00096 0.00029 2.10090 A72 2.08554 0.00002 -0.00011 0.00044 0.00033 2.08587 A73 2.10910 -0.00002 0.00142 -0.00306 -0.00163 2.10746 A74 2.10006 -0.00022 -0.00055 -0.00072 -0.00126 2.09879 A75 2.07403 0.00024 -0.00095 0.00377 0.00283 2.07686 A76 2.07177 -0.00340 -0.00568 0.00922 0.00342 2.07520 A77 2.16205 0.00412 0.00688 -0.01347 -0.00670 2.15535 A78 2.04811 -0.00070 -0.00139 0.00566 0.00421 2.05233 A79 2.12056 0.00069 0.00139 -0.00384 -0.00241 2.11815 A80 2.09985 -0.00094 -0.00004 -0.00193 -0.00196 2.09789 A81 2.06187 0.00027 -0.00112 0.00528 0.00417 2.06604 A82 2.09905 -0.00013 -0.00048 0.00025 -0.00024 2.09881 A83 2.08678 0.00010 0.00069 -0.00107 -0.00038 2.08640 A84 2.09727 0.00003 -0.00021 0.00083 0.00062 2.09788 A85 2.07805 -0.00010 -0.00063 0.00221 0.00157 2.07962 A86 2.10207 -0.00005 0.00015 -0.00103 -0.00088 2.10118 A87 2.10282 0.00015 0.00046 -0.00107 -0.00060 2.10222 A88 2.10213 0.00033 0.00118 -0.00215 -0.00097 2.10116 A89 2.09814 -0.00016 -0.00051 0.00124 0.00072 2.09887 A90 2.08286 -0.00018 -0.00069 0.00096 0.00027 2.08313 A91 2.11730 -0.00008 -0.00004 -0.00195 -0.00196 2.11534 A92 2.10372 0.00052 0.00174 -0.00417 -0.00244 2.10128 A93 2.06189 -0.00044 -0.00170 0.00606 0.00435 2.06624 A94 2.06883 -0.00084 -0.00308 0.00447 0.00139 2.07022 A95 2.15937 -0.00034 0.00409 -0.01088 -0.00680 2.15257 A96 2.05228 0.00117 -0.00082 0.00562 0.00480 2.05708 A97 2.11941 -0.00049 0.00113 -0.00416 -0.00304 2.11637 A98 2.10339 -0.00028 -0.00038 -0.00037 -0.00075 2.10264 A99 2.06037 0.00077 -0.00076 0.00456 0.00380 2.06417 A100 2.09798 -0.00012 -0.00085 0.00112 0.00027 2.09825 A101 2.08644 0.00004 0.00074 -0.00134 -0.00060 2.08584 A102 2.09877 0.00008 0.00010 0.00022 0.00032 2.09909 A103 2.07870 0.00035 0.00008 0.00113 0.00121 2.07990 A104 2.10267 -0.00028 -0.00020 -0.00060 -0.00080 2.10188 A105 2.10178 -0.00007 0.00010 -0.00048 -0.00038 2.10140 A106 2.10458 -0.00013 0.00041 -0.00073 -0.00032 2.10426 A107 2.09643 0.00016 -0.00013 0.00080 0.00067 2.09710 A108 2.08215 -0.00003 -0.00029 -0.00005 -0.00034 2.08182 A109 2.11268 -0.00078 -0.00010 -0.00254 -0.00264 2.11004 A110 2.10283 0.00042 0.00013 0.00071 0.00085 2.10368 A111 2.06753 0.00036 -0.00013 0.00200 0.00187 2.06939 D1 -0.04673 -0.00050 -0.00268 0.00777 0.00507 -0.04165 D2 1.67401 -0.00325 -0.00715 0.00837 0.00113 1.67514 D3 -2.84754 -0.00059 0.00765 -0.02029 -0.01262 -2.86016 D4 -1.27935 -0.00053 0.00619 -0.00943 -0.00335 -1.28271 D5 0.04256 0.00058 0.00239 -0.00669 -0.00431 0.03825 D6 2.29850 0.00008 0.01043 -0.04231 -0.03190 2.26661 D7 -1.86850 0.00003 0.00320 -0.01707 -0.01389 -1.88239 D8 -1.84957 -0.00066 0.00597 -0.02449 -0.01857 -1.86814 D9 0.40637 -0.00115 0.01401 -0.06012 -0.04615 0.36022 D10 2.52256 -0.00121 0.00678 -0.03488 -0.02815 2.49441 D11 0.75962 0.00066 0.01286 -0.02638 -0.01348 0.74614 D12 3.01557 0.00016 0.02091 -0.06201 -0.04107 2.97450 D13 -1.15143 0.00011 0.01367 -0.03677 -0.02306 -1.17450 D14 2.57088 -0.00119 0.01036 -0.03626 -0.02591 2.54497 D15 -1.45636 -0.00169 0.01840 -0.07189 -0.05350 -1.50986 D16 0.65983 -0.00174 0.01117 -0.04664 -0.03549 0.62433 D17 -0.59685 0.00122 -0.03742 0.08177 0.04438 -0.55247 D18 2.51147 0.00169 -0.02633 0.06619 0.03986 2.55133 D19 0.73904 0.00014 -0.04036 0.08450 0.04408 0.78312 D20 -2.43583 0.00061 -0.02927 0.06892 0.03957 -2.39626 D21 -2.13663 -0.00041 -0.03829 0.06857 0.03041 -2.10623 D22 0.97169 0.00007 -0.02720 0.05300 0.02589 0.99758 D23 2.42606 -0.00081 -0.04449 0.08825 0.04371 2.46978 D24 -0.74880 -0.00034 -0.03340 0.07267 0.03920 -0.70960 D25 1.08592 -0.00036 0.02197 -0.03967 -0.01760 1.06832 D26 -2.00055 -0.00074 0.02587 -0.07118 -0.04518 -2.04573 D27 0.40332 -0.00029 0.01204 -0.01905 -0.00710 0.39622 D28 -2.68315 -0.00066 0.01594 -0.05056 -0.03468 -2.71783 D29 3.01634 0.00041 0.01619 -0.01587 0.00024 3.01658 D30 -0.07013 0.00003 0.02009 -0.04738 -0.02733 -0.09746 D31 -1.39757 0.00156 0.01582 -0.01253 0.00331 -1.39426 D32 1.79914 0.00118 0.01972 -0.04404 -0.02427 1.77487 D33 -0.30627 -0.00179 0.00224 -0.08234 -0.08008 -0.38635 D34 2.75425 -0.00197 0.00522 -0.09369 -0.08844 2.66582 D35 -1.42890 -0.00150 0.00928 -0.09357 -0.08435 -1.51325 D36 1.63162 -0.00168 0.01225 -0.10492 -0.09270 1.53892 D37 3.01721 0.00083 0.01530 -0.10028 -0.08502 2.93219 D38 -0.20546 0.00065 0.01828 -0.11163 -0.09337 -0.29883 D39 1.19736 -0.00157 -0.00045 -0.06361 -0.06401 1.13334 D40 -2.02531 -0.00175 0.00252 -0.07496 -0.07237 -2.09767 D41 0.05894 0.00071 0.00306 -0.00877 -0.00573 0.05321 D42 -2.21670 0.00148 -0.00104 0.00102 -0.00009 -2.21679 D43 2.03360 -0.00070 -0.00186 -0.01374 -0.01565 2.01795 D44 -0.04945 -0.00057 -0.00286 0.00819 0.00532 -0.04413 D45 -2.26978 -0.00004 -0.00742 0.02490 0.01740 -2.25239 D46 1.77172 -0.00028 -0.00565 0.01704 0.01135 1.78307 D47 2.07574 0.00120 0.00742 0.01245 0.01983 2.09557 D48 -0.14460 0.00173 0.00286 0.02915 0.03191 -0.11268 D49 -2.38628 0.00149 0.00463 0.02129 0.02587 -2.36041 D50 -1.99989 0.00012 0.00120 0.00074 0.00203 -1.99786 D51 2.06296 0.00065 -0.00336 0.01744 0.01411 2.07707 D52 -0.17872 0.00042 -0.00159 0.00958 0.00807 -0.17066 D53 -3.01203 -0.00113 0.01566 -0.06821 -0.05265 -3.06468 D54 0.02623 -0.00107 0.01130 -0.05315 -0.04194 -0.01571 D55 1.26384 -0.00123 0.01138 -0.07430 -0.06288 1.20096 D56 -1.98108 -0.00117 0.00702 -0.05924 -0.05217 -2.03325 D57 -0.96583 0.00052 0.01733 -0.05549 -0.03810 -1.00394 D58 2.07242 0.00058 0.01297 -0.04043 -0.02739 2.04503 D59 -1.80480 0.00388 -0.01206 0.19046 0.17819 -1.62661 D60 1.46108 -0.00390 -0.08677 0.07291 -0.01369 1.44738 D61 0.12795 0.00431 -0.00183 0.15521 0.15322 0.28117 D62 -2.88936 -0.00348 -0.07655 0.03766 -0.03866 -2.92802 D63 2.38607 0.00438 -0.00358 0.16423 0.16044 2.54651 D64 -0.63124 -0.00341 -0.07830 0.04668 -0.03145 -0.66268 D65 3.10029 0.00374 0.03251 0.06820 0.10109 -3.08180 D66 0.07503 -0.00308 -0.03765 -0.04114 -0.07917 -0.00414 D67 -3.01228 -0.00051 0.00126 -0.01340 -0.01214 -3.02442 D68 -0.88905 -0.00030 0.00172 -0.01331 -0.01160 -0.90064 D69 1.15072 -0.00026 0.00175 -0.01441 -0.01266 1.13807 D70 -1.05548 0.00009 -0.00615 0.01830 0.01215 -1.04333 D71 1.04256 0.00007 -0.00668 0.01895 0.01227 1.05483 D72 3.13150 0.00011 -0.00644 0.01903 0.01260 -3.13908 D73 3.13917 0.00016 -0.00668 0.01988 0.01320 -3.13081 D74 -1.04597 0.00014 -0.00721 0.02053 0.01332 -1.03265 D75 1.04297 0.00018 -0.00697 0.02062 0.01365 1.05662 D76 1.02877 -0.00001 -0.00767 0.02015 0.01248 1.04125 D77 3.12681 -0.00003 -0.00821 0.02081 0.01260 3.13941 D78 -1.06743 0.00001 -0.00796 0.02089 0.01293 -1.05450 D79 3.06659 0.00020 -0.00229 0.00773 0.00540 3.07199 D80 -0.08848 0.00015 -0.00250 0.00727 0.00474 -0.08374 D81 0.02633 -0.00007 0.00145 -0.00657 -0.00511 0.02122 D82 -3.12874 -0.00012 0.00125 -0.00703 -0.00577 -3.13451 D83 -3.06580 0.00003 0.00279 -0.00772 -0.00496 -3.07076 D84 0.05659 -0.00008 0.00071 -0.00555 -0.00486 0.05173 D85 -0.02649 0.00005 -0.00168 0.00728 0.00559 -0.02089 D86 3.09590 -0.00006 -0.00377 0.00945 0.00569 3.10159 D87 -0.01068 0.00004 -0.00023 0.00148 0.00125 -0.00943 D88 3.13202 -0.00002 -0.00043 0.00138 0.00094 3.13296 D89 -3.13881 0.00008 -0.00001 0.00194 0.00192 -3.13690 D90 0.00389 0.00003 -0.00022 0.00184 0.00161 0.00550 D91 -0.00509 -0.00001 -0.00087 0.00308 0.00221 -0.00288 D92 -3.13858 -0.00001 -0.00019 0.00053 0.00034 -3.13824 D93 3.13539 0.00004 -0.00067 0.00319 0.00252 3.13791 D94 0.00190 0.00004 0.00002 0.00063 0.00065 0.00255 D95 0.00487 -0.00001 0.00066 -0.00240 -0.00173 0.00314 D96 -3.12604 0.00003 0.00190 -0.00490 -0.00299 -3.12903 D97 3.13835 -0.00001 -0.00002 0.00016 0.00014 3.13849 D98 0.00743 0.00003 0.00122 -0.00234 -0.00112 0.00631 D99 0.01114 -0.00001 0.00065 -0.00285 -0.00221 0.00893 D100 -3.11097 0.00010 0.00271 -0.00501 -0.00230 -3.11327 D101 -3.14105 -0.00004 -0.00060 -0.00036 -0.00097 3.14117 D102 0.02002 0.00006 0.00146 -0.00252 -0.00106 0.01897 D103 3.12312 0.00005 0.00343 -0.00344 0.00003 3.12316 D104 -0.01986 -0.00010 0.00379 -0.00599 -0.00217 -0.02203 D105 0.01361 -0.00042 -0.00730 0.01202 0.00470 0.01832 D106 -3.12937 -0.00057 -0.00694 0.00946 0.00250 -3.12687 D107 -3.12131 -0.00012 -0.00484 0.00352 -0.00131 -3.12262 D108 0.01973 -0.00005 0.00438 -0.01733 -0.01294 0.00679 D109 -0.01259 0.00034 0.00612 -0.01183 -0.00569 -0.01828 D110 3.12845 0.00041 0.01534 -0.03268 -0.01732 3.11113 D111 -0.00589 0.00020 0.00244 -0.00196 0.00047 -0.00542 D112 3.13568 0.00005 0.00193 -0.00314 -0.00122 3.13447 D113 3.13706 0.00035 0.00208 0.00053 0.00262 3.13969 D114 -0.00455 0.00020 0.00158 -0.00065 0.00093 -0.00362 D115 -0.00321 0.00010 0.00377 -0.00849 -0.00473 -0.00794 D116 -3.13902 -0.00015 0.00102 -0.00506 -0.00404 3.14012 D117 3.13840 0.00025 0.00429 -0.00730 -0.00302 3.13539 D118 0.00259 -0.00000 0.00154 -0.00387 -0.00233 0.00026 D119 0.00424 -0.00018 -0.00495 0.00870 0.00375 0.00800 D120 -3.13437 -0.00021 -0.00536 0.01019 0.00483 -3.12954 D121 3.14007 0.00007 -0.00220 0.00527 0.00307 -3.14005 D122 0.00145 0.00004 -0.00262 0.00676 0.00414 0.00560 D123 0.00378 -0.00004 -0.00005 0.00152 0.00148 0.00525 D124 -3.13727 -0.00011 -0.00913 0.02207 0.01296 -3.12431 D125 -3.14077 -0.00001 0.00036 0.00005 0.00041 -3.14036 D126 0.00137 -0.00008 -0.00872 0.02060 0.01189 0.01326 D127 -3.13764 -0.00044 0.00295 -0.02327 -0.02039 3.12515 D128 -0.04261 -0.00010 0.01022 -0.03550 -0.02534 -0.06795 D129 -0.04757 0.00008 -0.00037 0.00556 0.00521 -0.04236 D130 3.04747 0.00041 0.00690 -0.00667 0.00026 3.04773 D131 3.13197 0.00009 -0.00405 0.02466 0.02059 -3.13062 D132 0.01593 0.00025 -0.00448 0.02745 0.02295 0.03888 D133 0.04481 -0.00020 -0.00004 -0.00657 -0.00663 0.03818 D134 -3.07123 -0.00004 -0.00047 -0.00378 -0.00427 -3.07550 D135 0.01545 0.00011 0.00198 -0.00402 -0.00204 0.01341 D136 -3.14065 0.00010 0.00166 -0.00343 -0.00177 3.14077 D137 -3.08056 -0.00018 -0.00515 0.00814 0.00297 -3.07759 D138 0.04652 -0.00020 -0.00547 0.00872 0.00324 0.04977 D139 0.02081 -0.00017 -0.00313 0.00315 0.00002 0.02083 D140 3.13845 -0.00004 -0.00388 0.00862 0.00474 -3.14000 D141 -3.10618 -0.00016 -0.00282 0.00257 -0.00025 -3.10643 D142 0.01146 -0.00002 -0.00357 0.00804 0.00447 0.01593 D143 -0.02349 0.00007 0.00275 -0.00420 -0.00145 -0.02493 D144 3.10748 0.00005 0.00057 0.00135 0.00191 3.10939 D145 -3.14111 -0.00006 0.00350 -0.00967 -0.00616 3.13591 D146 -0.01014 -0.00009 0.00132 -0.00412 -0.00281 -0.01295 D147 -0.01010 0.00011 -0.00122 0.00619 0.00496 -0.00514 D148 3.10653 -0.00003 -0.00075 0.00332 0.00255 3.10909 D149 -3.14116 0.00013 0.00095 0.00069 0.00164 -3.13953 D150 -0.02453 -0.00001 0.00141 -0.00217 -0.00077 -0.02530 D151 3.09672 -0.00026 0.00643 -0.02333 -0.01692 3.07980 D152 -0.04055 -0.00058 0.00742 -0.03229 -0.02489 -0.06544 D153 0.03119 -0.00003 0.00342 -0.01191 -0.00849 0.02271 D154 -3.10608 -0.00035 0.00440 -0.02087 -0.01646 -3.12253 D155 -3.10245 0.00036 -0.00563 0.02189 0.01626 -3.08619 D156 0.01994 0.00025 -0.01041 0.03259 0.02219 0.04213 D157 -0.04122 0.00010 -0.00277 0.01060 0.00782 -0.03340 D158 3.08117 -0.00002 -0.00755 0.02131 0.01376 3.09493 D159 -0.00114 -0.00004 -0.00100 0.00345 0.00244 0.00130 D160 3.13768 -0.00008 -0.00135 0.00221 0.00085 3.13853 D161 3.13624 0.00027 -0.00196 0.01219 0.01023 -3.13672 D162 -0.00813 0.00023 -0.00231 0.01095 0.00864 0.00051 D163 -0.01964 0.00007 -0.00213 0.00669 0.00455 -0.01508 D164 3.13004 0.00005 -0.00036 0.00046 0.00010 3.13014 D165 3.12476 0.00011 -0.00178 0.00794 0.00615 3.13091 D166 -0.00876 0.00009 -0.00000 0.00170 0.00170 -0.00706 D167 0.00962 -0.00001 0.00275 -0.00798 -0.00522 0.00440 D168 -3.12526 -0.00003 0.00421 -0.01212 -0.00791 -3.13317 D169 -3.14005 0.00001 0.00098 -0.00175 -0.00077 -3.14082 D170 0.00826 -0.00001 0.00243 -0.00589 -0.00346 0.00480 D171 0.02155 -0.00010 -0.00024 -0.00093 -0.00116 0.02039 D172 -3.10122 0.00002 0.00444 -0.01142 -0.00697 -3.10819 D173 -3.12670 -0.00008 -0.00168 0.00318 0.00151 -3.12519 D174 0.03371 0.00003 0.00300 -0.00730 -0.00430 0.02941 Item Value Threshold Converged? Maximum Force 0.004582 0.000450 NO RMS Force 0.001226 0.000300 NO Maximum Displacement 0.461498 0.001800 NO RMS Displacement 0.106544 0.001200 NO Predicted change in Energy=-2.838917D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.643546 0.402202 -0.235184 2 8 0 0.436827 1.511231 -1.011391 3 6 0 1.440505 0.638152 -1.574486 4 6 0 0.805433 -0.697108 -1.157583 5 6 0 1.557064 -1.769118 -0.437602 6 8 0 2.620317 -1.658214 0.143386 7 8 0 0.840336 -2.921616 -0.437555 8 6 0 1.420392 -4.024326 0.295603 9 6 0 0.560316 -5.245291 0.032492 10 1 0 -0.468730 -5.080578 0.360966 11 1 0 0.542144 -5.485058 -1.033758 12 1 0 0.964281 -6.106304 0.573190 13 1 0 2.450714 -4.166577 -0.036353 14 1 0 1.451294 -3.764458 1.357200 15 1 0 0.305283 -1.157873 -2.011048 16 6 0 2.844397 1.041360 -1.166469 17 6 0 3.951478 0.359513 -1.696953 18 6 0 5.249892 0.768537 -1.398350 19 6 0 5.462828 1.877311 -0.570208 20 6 0 4.366566 2.568640 -0.051273 21 6 0 3.063005 2.156274 -0.351967 22 1 0 2.209746 2.706330 0.027899 23 1 0 4.518773 3.436778 0.582459 24 1 0 6.473723 2.198794 -0.339386 25 1 0 6.094984 0.225391 -1.810335 26 1 0 3.794852 -0.504387 -2.336713 27 1 0 1.390813 0.726046 -2.666732 28 6 0 -0.273399 0.211466 1.559277 29 6 0 1.047305 0.329856 2.021124 30 6 0 1.336172 0.208697 3.383761 31 6 0 0.314086 -0.025388 4.305342 32 6 0 -1.007225 -0.129273 3.859587 33 6 0 -1.299252 -0.008901 2.499569 34 1 0 -2.331809 -0.076264 2.175757 35 1 0 -1.812898 -0.299945 4.566268 36 1 0 0.541400 -0.120361 5.362322 37 1 0 2.365163 0.297416 3.715001 38 1 0 1.861080 0.512522 1.335413 39 6 0 -1.861077 1.871157 -0.212399 40 6 0 -2.272105 2.433717 -1.436625 41 6 0 -3.175042 3.495686 -1.480582 42 6 0 -3.683060 4.038661 -0.295183 43 6 0 -3.255802 3.521168 0.926546 44 6 0 -2.352090 2.450828 0.965927 45 1 0 -2.017905 2.093974 1.933139 46 1 0 -3.615438 3.948662 1.857581 47 1 0 -4.387013 4.864175 -0.326869 48 1 0 -3.471091 3.907221 -2.440631 49 1 0 -1.851072 2.075742 -2.370583 50 6 0 -1.981357 -0.882785 -0.633140 51 6 0 -2.646760 -0.801909 -1.870612 52 6 0 -3.587913 -1.760455 -2.251160 53 6 0 -3.889479 -2.827152 -1.399722 54 6 0 -3.225755 -2.929758 -0.176919 55 6 0 -2.272968 -1.975237 0.198174 56 1 0 -1.755024 -2.103314 1.139569 57 1 0 -3.441924 -3.756310 0.493445 58 1 0 -4.628214 -3.568300 -1.687540 59 1 0 -4.086347 -1.668769 -3.211018 60 1 0 -2.440356 0.015279 -2.554005 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1483819 0.1178086 0.0948240 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3634.5273840097 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.57D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93710/Gau-95540.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999787 -0.011511 0.002995 -0.016874 Ang= -2.37 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.32085248 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T 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 15 -0.005849782 -0.002579069 0.000334865 2 8 0.001628256 0.004082272 -0.002957535 3 6 0.001663688 -0.002130150 -0.002278199 4 6 0.004237803 -0.000149535 0.001132141 5 6 -0.006907003 -0.004217534 -0.000437963 6 8 0.000967313 0.001057454 -0.000355054 7 8 0.002580041 0.001142501 -0.000331954 8 6 -0.001159560 0.002015151 0.000633748 9 6 0.000276106 -0.000569270 0.000406632 10 1 -0.001155726 0.000356272 -0.000441389 11 1 0.000749616 0.000828536 0.000332880 12 1 0.000541605 -0.000473631 -0.000917330 13 1 0.001408448 -0.000488727 0.000583552 14 1 -0.000884101 -0.001100553 -0.000303002 15 1 -0.000309155 0.001203942 -0.001309976 16 6 0.001591687 -0.000891245 0.000424634 17 6 -0.001744119 -0.001333996 0.000704987 18 6 -0.003089957 0.000743528 -0.000307115 19 6 -0.001207495 0.002082832 -0.001564064 20 6 0.002218480 0.001132310 -0.000684092 21 6 0.002074435 -0.001154058 0.001424104 22 1 -0.000448436 -0.000166441 0.000121036 23 1 -0.000584629 -0.000794926 0.000545996 24 1 0.000091115 -0.000733732 0.000466967 25 1 0.000728751 -0.000134633 0.000060446 26 1 0.000428420 0.000427417 -0.000150563 27 1 -0.001049331 0.001640248 0.001139390 28 6 0.001675705 -0.001644059 -0.000892413 29 6 -0.002546408 0.000047946 -0.002813872 30 6 -0.001554189 0.002195570 -0.001295094 31 6 0.000625440 0.002203778 0.001593503 32 6 0.002034560 -0.000084763 0.002156033 33 6 0.002165933 -0.002616785 -0.000976384 34 1 0.001152311 0.000087258 -0.000967900 35 1 -0.000624716 -0.000153284 -0.000823032 36 1 -0.000181497 -0.000865001 -0.000444876 37 1 0.000295929 -0.001086216 0.000191831 38 1 0.001694410 0.000798901 0.001148311 39 6 -0.001461907 -0.000652102 0.001247441 40 6 -0.002750003 -0.001686140 0.000761703 41 6 -0.000512745 -0.001963758 -0.001827651 42 6 0.002629596 -0.000817834 -0.000507130 43 6 0.002822311 0.001658519 0.000488933 44 6 -0.001853789 0.002151973 0.001590308 45 1 -0.001358581 0.001467772 0.001636811 46 1 -0.000906428 -0.000449240 -0.000115469 47 1 -0.000825946 0.000353189 0.000462672 48 1 -0.000231746 0.000878853 0.000534299 49 1 0.000332661 -0.000003123 0.000023538 50 6 0.001669396 0.002903113 0.002066936 51 6 -0.000245207 -0.000371773 -0.002009590 52 6 0.000094928 -0.002607347 -0.001210579 53 6 -0.000663250 -0.001699886 0.002315668 54 6 -0.000526561 0.000326800 0.002614153 55 6 0.002220460 0.001574785 0.000346425 56 1 -0.000006543 -0.001048723 -0.000032367 57 1 0.000077021 -0.000216053 -0.000827907 58 1 0.000220713 0.000657822 -0.000543198 59 1 0.000055303 0.000973896 0.000189379 60 1 -0.000313632 -0.000109050 -0.000353624 ------------------------------------------------------------------- Cartesian Forces: Max 0.006907003 RMS 0.001548614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008011182 RMS 0.001229326 Search for a local minimum. Step number 8 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.50D-03 DEPred=-2.84D-03 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 4.63D-01 DXNew= 2.4000D+00 1.3895D+00 Trust test= 8.80D-01 RLast= 4.63D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00312 0.00397 0.00446 0.00507 Eigenvalues --- 0.00776 0.01182 0.01436 0.01470 0.01547 Eigenvalues --- 0.01724 0.01978 0.02128 0.02165 0.02364 Eigenvalues --- 0.02752 0.02798 0.02819 0.02824 0.02833 Eigenvalues --- 0.02834 0.02838 0.02841 0.02842 0.02843 Eigenvalues --- 0.02845 0.02845 0.02850 0.02852 0.02853 Eigenvalues --- 0.02857 0.02858 0.02859 0.02860 0.02860 Eigenvalues --- 0.02864 0.02865 0.02867 0.02868 0.02868 Eigenvalues --- 0.02871 0.02871 0.02873 0.02875 0.02876 Eigenvalues --- 0.02878 0.03146 0.03357 0.04052 0.04269 Eigenvalues --- 0.04365 0.05132 0.05281 0.05501 0.05512 Eigenvalues --- 0.05626 0.05899 0.06881 0.08557 0.09504 Eigenvalues --- 0.10538 0.11360 0.13249 0.13661 0.14467 Eigenvalues --- 0.15851 0.15973 0.15979 0.15988 0.15992 Eigenvalues --- 0.15994 0.15997 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 --- 0.16008 0.16015 0.16146 0.16342 0.19220 Eigenvalues --- 0.19832 0.21815 0.21940 0.21992 0.21997 Eigenvalues --- 0.21999 0.22000 0.22001 0.22004 0.22010 Eigenvalues --- 0.22169 0.22256 0.22485 0.23172 0.23511 Eigenvalues --- 0.23549 0.23740 0.23950 0.24689 0.24968 Eigenvalues --- 0.24976 0.25068 0.26080 0.27327 0.28460 Eigenvalues --- 0.29068 0.29369 0.30484 0.31048 0.31689 Eigenvalues --- 0.31777 0.32000 0.32027 0.32037 0.32092 Eigenvalues --- 0.32120 0.32910 0.33099 0.33155 0.33179 Eigenvalues --- 0.33207 0.33237 0.33244 0.33254 0.33264 Eigenvalues --- 0.33278 0.33288 0.33300 0.33305 0.33314 Eigenvalues --- 0.33457 0.33552 0.33693 0.33777 0.33893 Eigenvalues --- 0.33967 0.36429 0.42810 0.50005 0.50313 Eigenvalues --- 0.50408 0.50528 0.50538 0.50741 0.50922 Eigenvalues --- 0.50983 0.52079 0.53677 0.55981 0.56304 Eigenvalues --- 0.56368 0.56419 0.56504 0.56593 0.56605 Eigenvalues --- 0.56621 0.56731 0.56810 0.56924 0.56967 Eigenvalues --- 0.57032 0.57058 0.57099 1.00071 RFO step: Lambda=-4.51802679D-03 EMin= 2.38325154D-03 Quartic linear search produced a step of 0.02568. Iteration 1 RMS(Cart)= 0.10576302 RMS(Int)= 0.00279659 Iteration 2 RMS(Cart)= 0.00525301 RMS(Int)= 0.00012473 Iteration 3 RMS(Cart)= 0.00001325 RMS(Int)= 0.00012460 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27291 -0.00259 -0.00027 -0.01738 -0.01772 3.25519 R2 3.85376 -0.00027 0.00079 0.02215 0.02292 3.87669 R3 3.48114 0.00124 -0.00011 0.00522 0.00511 3.48625 R4 3.60573 0.00519 -0.00031 0.01119 0.01088 3.61661 R5 3.58515 -0.00130 -0.00036 -0.01343 -0.01379 3.57137 R6 2.72980 0.00128 0.00026 0.00636 0.00665 2.73645 R7 2.90308 -0.00025 -0.00035 -0.01127 -0.01154 2.89154 R8 2.86589 0.00122 0.00002 0.00704 0.00706 2.87295 R9 2.07285 0.00149 -0.00005 0.00524 0.00519 2.07804 R10 2.82356 -0.00068 -0.00025 -0.01011 -0.01036 2.81320 R11 2.06219 0.00120 -0.00006 0.00308 0.00302 2.06521 R12 2.29923 -0.00083 0.00006 0.00072 0.00078 2.30001 R13 2.56471 0.00132 0.00011 0.00476 0.00487 2.56957 R14 2.73192 -0.00063 -0.00004 -0.00212 -0.00216 2.72976 R15 2.86573 0.00067 0.00004 0.00350 0.00354 2.86927 R16 2.06317 0.00158 -0.00000 0.00602 0.00602 2.06920 R17 2.06618 0.00144 0.00001 0.00563 0.00563 2.07182 R18 2.06488 0.00126 0.00001 0.00508 0.00508 2.06996 R19 2.06552 0.00116 0.00001 0.00483 0.00485 2.07037 R20 2.06740 0.00114 0.00002 0.00475 0.00476 2.07216 R21 2.65367 -0.00223 -0.00003 -0.00540 -0.00542 2.64825 R22 2.64172 0.00013 -0.00005 -0.00028 -0.00033 2.64139 R23 2.63367 -0.00175 -0.00002 -0.00465 -0.00467 2.62900 R24 2.05290 0.00062 0.00003 0.00329 0.00331 2.05621 R25 2.64598 -0.00172 -0.00003 -0.00529 -0.00532 2.64067 R26 2.05183 0.00074 -0.00001 0.00288 0.00287 2.05470 R27 2.63820 -0.00274 -0.00002 -0.00693 -0.00695 2.63125 R28 2.05150 0.00086 -0.00001 0.00328 0.00328 2.05477 R29 2.64544 -0.00138 -0.00003 -0.00372 -0.00375 2.64169 R30 2.05142 0.00110 -0.00000 0.00406 0.00406 2.05547 R31 2.04834 0.00038 -0.00004 0.00028 0.00024 2.04857 R32 2.65342 -0.00207 -0.00004 -0.00576 -0.00580 2.64762 R33 2.66249 -0.00123 -0.00005 -0.00451 -0.00455 2.65794 R34 2.64217 -0.00123 -0.00002 -0.00376 -0.00378 2.63839 R35 2.04038 0.00194 -0.00005 0.00548 0.00543 2.04581 R36 2.63802 -0.00242 -0.00003 -0.00594 -0.00597 2.63205 R37 2.04965 0.00111 -0.00000 0.00413 0.00413 2.05377 R38 2.64248 -0.00195 -0.00002 -0.00490 -0.00492 2.63756 R39 2.05094 0.00099 -0.00000 0.00380 0.00379 2.05473 R40 2.63847 -0.00143 -0.00003 -0.00422 -0.00425 2.63422 R41 2.05071 0.00103 -0.00001 0.00387 0.00386 2.05457 R42 2.04891 -0.00006 0.00006 0.00238 0.00244 2.05135 R43 2.66186 -0.00052 -0.00006 -0.00290 -0.00295 2.65891 R44 2.64937 -0.00004 -0.00002 -0.00251 -0.00252 2.64685 R45 2.63548 -0.00148 -0.00003 -0.00407 -0.00410 2.63138 R46 2.05076 0.00028 0.00005 0.00243 0.00249 2.05325 R47 2.64432 -0.00327 -0.00000 -0.00696 -0.00698 2.63734 R48 2.05164 0.00103 -0.00000 0.00388 0.00388 2.05552 R49 2.63410 -0.00238 0.00001 -0.00525 -0.00525 2.62885 R50 2.05105 0.00099 -0.00000 0.00379 0.00378 2.05484 R51 2.64823 -0.00155 -0.00004 -0.00467 -0.00471 2.64352 R52 2.05183 0.00100 -0.00001 0.00382 0.00381 2.05564 R53 2.04800 -0.00213 0.00008 -0.00229 -0.00221 2.04579 R54 2.65951 -0.00199 -0.00005 -0.00513 -0.00516 2.65435 R55 2.65207 -0.00133 -0.00004 -0.00451 -0.00453 2.64754 R56 2.63845 -0.00157 -0.00004 -0.00487 -0.00491 2.63354 R57 2.05053 -0.00033 0.00003 0.00035 0.00038 2.05091 R58 2.64138 -0.00211 -0.00001 -0.00515 -0.00518 2.63621 R59 2.05118 0.00099 -0.00000 0.00369 0.00368 2.05486 R60 2.63636 -0.00152 -0.00002 -0.00462 -0.00466 2.63170 R61 2.05091 0.00087 -0.00001 0.00332 0.00331 2.05422 R62 2.64535 -0.00211 -0.00003 -0.00522 -0.00525 2.64010 R63 2.05216 0.00086 -0.00001 0.00321 0.00320 2.05536 R64 2.04483 0.00101 0.00001 0.00331 0.00332 2.04815 A1 1.26532 0.00035 -0.00006 -0.00391 -0.00397 1.26135 A2 1.95792 0.00119 0.00036 0.01704 0.01693 1.97486 A3 1.48109 -0.00255 0.00043 0.00470 0.00548 1.48658 A4 2.46477 -0.00166 -0.00055 -0.03176 -0.03259 2.43219 A5 1.81524 -0.00355 0.00001 -0.04057 -0.04024 1.77500 A6 2.63372 -0.00241 0.00057 0.01196 0.01253 2.64625 A7 1.61185 -0.00133 -0.00006 -0.02011 -0.02050 1.59135 A8 1.76837 0.00579 -0.00048 0.02886 0.02809 1.79647 A9 1.85031 -0.00006 0.00020 0.00685 0.00618 1.85650 A10 1.64485 0.00158 -0.00023 0.01672 0.01684 1.66169 A11 1.79373 0.00035 0.00006 0.00771 0.00776 1.80150 A12 1.70350 -0.00066 0.00016 -0.00042 -0.00026 1.70324 A13 1.95802 0.00031 0.00033 0.02143 0.02172 1.97974 A14 1.88415 -0.00038 0.00010 -0.01298 -0.01293 1.87122 A15 2.14213 0.00086 -0.00035 0.00047 -0.00009 2.14204 A16 1.89773 0.00010 -0.00032 -0.00895 -0.00925 1.88848 A17 1.86349 -0.00036 0.00013 -0.00169 -0.00153 1.86196 A18 1.51871 -0.00008 -0.00015 -0.00267 -0.00288 1.51583 A19 2.12495 -0.00159 0.00001 -0.02287 -0.02292 2.10203 A20 1.82937 0.00013 0.00018 0.00047 0.00073 1.83010 A21 2.14887 0.00136 -0.00048 -0.00057 -0.00138 2.14749 A22 1.92220 -0.00046 0.00027 0.01063 0.01087 1.93307 A23 1.88019 0.00038 0.00021 0.01274 0.01290 1.89309 A24 2.21968 0.00142 -0.00012 -0.00071 -0.00097 2.21871 A25 1.92156 -0.00117 -0.00002 -0.00537 -0.00553 1.91603 A26 2.13991 -0.00014 0.00027 0.00647 0.00660 2.14651 A27 2.02178 0.00048 0.00003 0.00309 0.00312 2.02491 A28 1.87400 0.00019 -0.00001 0.00048 0.00046 1.87446 A29 1.90058 0.00016 -0.00003 0.00128 0.00125 1.90183 A30 1.89911 -0.00022 0.00001 -0.00206 -0.00205 1.89706 A31 1.95797 -0.00021 0.00003 -0.00015 -0.00012 1.95784 A32 1.95611 -0.00001 0.00001 -0.00032 -0.00031 1.95580 A33 1.87497 0.00009 -0.00001 0.00074 0.00073 1.87570 A34 1.93971 -0.00041 -0.00002 -0.00355 -0.00356 1.93614 A35 1.93402 0.00002 0.00002 0.00091 0.00093 1.93496 A36 1.91610 0.00037 0.00001 0.00321 0.00322 1.91932 A37 1.88668 0.00016 -0.00000 0.00062 0.00062 1.88730 A38 1.89421 -0.00002 -0.00001 -0.00046 -0.00047 1.89374 A39 1.89191 -0.00013 -0.00001 -0.00074 -0.00075 1.89115 A40 2.09332 -0.00067 -0.00001 -0.00767 -0.00768 2.08564 A41 2.11012 0.00148 0.00002 0.01165 0.01166 2.12178 A42 2.07610 -0.00082 0.00001 -0.00444 -0.00443 2.07166 A43 2.10719 -0.00001 0.00001 0.00103 0.00105 2.10824 A44 2.08856 0.00000 -0.00002 -0.00111 -0.00113 2.08743 A45 2.08735 0.00000 0.00001 0.00008 0.00009 2.08744 A46 2.09532 0.00065 -0.00002 0.00231 0.00229 2.09762 A47 2.09095 -0.00036 0.00002 -0.00096 -0.00094 2.09001 A48 2.09691 -0.00029 -0.00000 -0.00135 -0.00136 2.09555 A49 2.08583 -0.00001 -0.00000 -0.00109 -0.00110 2.08473 A50 2.09655 0.00016 -0.00000 0.00134 0.00134 2.09789 A51 2.10079 -0.00015 0.00000 -0.00026 -0.00025 2.10054 A52 2.10075 -0.00028 0.00002 -0.00079 -0.00077 2.09998 A53 2.09776 -0.00013 -0.00001 -0.00147 -0.00148 2.09628 A54 2.08463 0.00041 -0.00001 0.00225 0.00224 2.08688 A55 2.10098 0.00046 -0.00002 0.00295 0.00293 2.10391 A56 2.07809 0.00009 -0.00000 0.00173 0.00172 2.07981 A57 2.10395 -0.00055 0.00002 -0.00468 -0.00466 2.09930 A58 2.09517 -0.00261 0.00019 -0.00442 -0.00436 2.09081 A59 2.11765 0.00347 -0.00028 0.00684 0.00643 2.12408 A60 2.06977 -0.00082 0.00009 -0.00149 -0.00150 2.06827 A61 2.10317 0.00065 -0.00007 0.00163 0.00156 2.10473 A62 2.11097 -0.00112 0.00004 -0.00545 -0.00542 2.10555 A63 2.06904 0.00048 0.00003 0.00382 0.00384 2.07289 A64 2.10209 -0.00003 0.00001 -0.00020 -0.00020 2.10189 A65 2.07893 0.00030 -0.00000 0.00193 0.00193 2.08086 A66 2.10216 -0.00027 -0.00001 -0.00174 -0.00175 2.10041 A67 2.08730 -0.00018 0.00002 -0.00075 -0.00075 2.08655 A68 2.09932 0.00006 -0.00002 0.00032 0.00031 2.09963 A69 2.09655 0.00012 -0.00001 0.00047 0.00046 2.09701 A70 2.09640 0.00024 -0.00002 0.00080 0.00078 2.09718 A71 2.10090 -0.00028 0.00001 -0.00129 -0.00128 2.09962 A72 2.08587 0.00004 0.00001 0.00050 0.00051 2.08638 A73 2.10746 0.00016 -0.00004 0.00030 0.00027 2.10773 A74 2.09879 -0.00003 -0.00003 -0.00089 -0.00092 2.09787 A75 2.07686 -0.00013 0.00007 0.00060 0.00067 2.07753 A76 2.07520 -0.00481 0.00009 -0.01139 -0.01135 2.06384 A77 2.15535 0.00801 -0.00017 0.02003 0.01982 2.17516 A78 2.05233 -0.00320 0.00011 -0.00829 -0.00820 2.04412 A79 2.11815 0.00206 -0.00006 0.00662 0.00657 2.12471 A80 2.09789 -0.00120 -0.00005 -0.00552 -0.00557 2.09232 A81 2.06604 -0.00084 0.00011 -0.00095 -0.00086 2.06518 A82 2.09881 -0.00005 -0.00001 -0.00145 -0.00146 2.09736 A83 2.08640 0.00023 -0.00001 0.00208 0.00207 2.08847 A84 2.09788 -0.00019 0.00002 -0.00066 -0.00064 2.09724 A85 2.07962 -0.00057 0.00004 -0.00216 -0.00212 2.07750 A86 2.10118 0.00018 -0.00002 0.00051 0.00049 2.10167 A87 2.10222 0.00039 -0.00002 0.00163 0.00162 2.10383 A88 2.10116 0.00089 -0.00002 0.00258 0.00255 2.10372 A89 2.09887 -0.00058 0.00002 -0.00221 -0.00219 2.09668 A90 2.08313 -0.00032 0.00001 -0.00039 -0.00039 2.08275 A91 2.11534 0.00085 -0.00005 0.00243 0.00239 2.11773 A92 2.10128 0.00096 -0.00006 0.00300 0.00293 2.10421 A93 2.06624 -0.00181 0.00011 -0.00557 -0.00546 2.06078 A94 2.07022 0.00271 0.00004 0.00777 0.00766 2.07788 A95 2.15257 -0.00295 -0.00017 -0.01226 -0.01255 2.14002 A96 2.05708 0.00021 0.00012 0.00244 0.00250 2.05958 A97 2.11637 -0.00020 -0.00008 -0.00152 -0.00157 2.11480 A98 2.10264 0.00005 -0.00002 -0.00054 -0.00059 2.10204 A99 2.06417 0.00015 0.00010 0.00203 0.00209 2.06626 A100 2.09825 0.00001 0.00001 -0.00028 -0.00027 2.09798 A101 2.08584 0.00008 -0.00002 0.00050 0.00048 2.08632 A102 2.09909 -0.00009 0.00001 -0.00023 -0.00022 2.09887 A103 2.07990 0.00020 0.00003 0.00118 0.00120 2.08110 A104 2.10188 -0.00018 -0.00002 -0.00102 -0.00104 2.10084 A105 2.10140 -0.00002 -0.00001 -0.00016 -0.00016 2.10123 A106 2.10426 -0.00009 -0.00001 -0.00017 -0.00018 2.10408 A107 2.09710 0.00003 0.00002 0.00040 0.00042 2.09752 A108 2.08182 0.00006 -0.00001 -0.00023 -0.00024 2.08157 A109 2.11004 -0.00014 -0.00007 -0.00178 -0.00182 2.10822 A110 2.10368 -0.00020 0.00002 0.00023 0.00024 2.10391 A111 2.06939 0.00034 0.00005 0.00157 0.00160 2.07099 D1 -0.04165 -0.00040 0.00013 0.00778 0.00793 -0.03372 D2 1.67514 -0.00452 0.00003 -0.04311 -0.04309 1.63205 D3 -2.86016 0.00070 -0.00032 -0.01038 -0.01052 -2.87068 D4 -1.28271 0.00020 -0.00009 0.02479 0.02435 -1.25835 D5 0.03825 0.00039 -0.00011 -0.00696 -0.00713 0.03112 D6 2.26661 0.00137 -0.00082 -0.01908 -0.01989 2.24671 D7 -1.88239 0.00088 -0.00036 -0.01729 -0.01766 -1.90005 D8 -1.86814 -0.00180 -0.00048 -0.03444 -0.03478 -1.90292 D9 0.36022 -0.00082 -0.00119 -0.04656 -0.04755 0.31267 D10 2.49441 -0.00131 -0.00072 -0.04477 -0.04531 2.44910 D11 0.74614 -0.00070 -0.00035 -0.03462 -0.03502 0.71112 D12 2.97450 0.00028 -0.00105 -0.04673 -0.04778 2.92671 D13 -1.17450 -0.00021 -0.00059 -0.04495 -0.04555 -1.22005 D14 2.54497 -0.00095 -0.00067 -0.03118 -0.03196 2.51302 D15 -1.50986 0.00003 -0.00137 -0.04330 -0.04472 -1.55457 D16 0.62433 -0.00045 -0.00091 -0.04151 -0.04248 0.58185 D17 -0.55247 0.00168 0.00114 0.06218 0.06413 -0.48835 D18 2.55133 0.00257 0.00102 0.09162 0.09347 2.64480 D19 0.78312 0.00098 0.00113 0.04604 0.04698 0.83010 D20 -2.39626 0.00186 0.00102 0.07547 0.07632 -2.31994 D21 -2.10623 0.00190 0.00078 0.04206 0.04279 -2.06344 D22 0.99758 0.00279 0.00066 0.07150 0.07213 1.06971 D23 2.46978 -0.00161 0.00112 0.01339 0.01391 2.48369 D24 -0.70960 -0.00072 0.00101 0.04283 0.04325 -0.66635 D25 1.06832 -0.00105 -0.00045 -0.04950 -0.04992 1.01840 D26 -2.04573 -0.00072 -0.00116 -0.06460 -0.06578 -2.11151 D27 0.39622 -0.00031 -0.00018 -0.02247 -0.02264 0.37358 D28 -2.71783 0.00002 -0.00089 -0.03757 -0.03850 -2.75633 D29 3.01658 -0.00040 0.00001 -0.03178 -0.03171 2.98488 D30 -0.09746 -0.00007 -0.00070 -0.04687 -0.04757 -0.14503 D31 -1.39426 0.00072 0.00008 -0.01679 -0.01670 -1.41097 D32 1.77487 0.00105 -0.00062 -0.03188 -0.03256 1.74231 D33 -0.38635 -0.00131 -0.00206 -0.13837 -0.13990 -0.52625 D34 2.66582 -0.00160 -0.00227 -0.16576 -0.16746 2.49836 D35 -1.51325 -0.00100 -0.00217 -0.12180 -0.12411 -1.63736 D36 1.53892 -0.00129 -0.00238 -0.14919 -0.15167 1.38725 D37 2.93219 0.00313 -0.00218 -0.07393 -0.07635 2.85584 D38 -0.29883 0.00285 -0.00240 -0.10131 -0.10390 -0.40273 D39 1.13334 -0.00343 -0.00164 -0.11043 -0.11231 1.02104 D40 -2.09767 -0.00372 -0.00186 -0.13782 -0.13986 -2.23754 D41 0.05321 0.00051 -0.00015 -0.00949 -0.00976 0.04345 D42 -2.21679 -0.00025 -0.00000 -0.02088 -0.02106 -2.23785 D43 2.01795 0.00025 -0.00040 -0.02302 -0.02342 1.99453 D44 -0.04413 -0.00039 0.00014 0.00843 0.00856 -0.03557 D45 -2.25239 0.00112 0.00045 0.03967 0.04017 -2.21222 D46 1.78307 -0.00030 0.00029 0.00841 0.00873 1.79180 D47 2.09557 -0.00005 0.00051 0.03660 0.03705 2.13262 D48 -0.11268 0.00146 0.00082 0.06784 0.06866 -0.04403 D49 -2.36041 0.00004 0.00066 0.03657 0.03722 -2.32319 D50 -1.99786 0.00028 0.00005 0.02529 0.02529 -1.97257 D51 2.07707 0.00178 0.00036 0.05653 0.05690 2.13397 D52 -0.17066 0.00036 0.00021 0.02527 0.02546 -0.14520 D53 -3.06468 0.00020 -0.00135 -0.02056 -0.02185 -3.08653 D54 -0.01571 -0.00005 -0.00108 -0.02667 -0.02770 -0.04341 D55 1.20096 0.00020 -0.00161 -0.03980 -0.04146 1.15951 D56 -2.03325 -0.00005 -0.00134 -0.04591 -0.04731 -2.08056 D57 -1.00394 -0.00031 -0.00098 -0.02542 -0.02639 -1.03033 D58 2.04503 -0.00056 -0.00070 -0.03153 -0.03224 2.01279 D59 -1.62661 -0.00039 0.00458 0.09158 0.09608 -1.53053 D60 1.44738 0.00147 -0.00035 0.09828 0.09787 1.54525 D61 0.28117 -0.00075 0.00393 0.06634 0.07027 0.35144 D62 -2.92802 0.00111 -0.00099 0.07304 0.07206 -2.85596 D63 2.54651 0.00027 0.00412 0.09629 0.10046 2.64696 D64 -0.66268 0.00213 -0.00081 0.10299 0.10225 -0.56044 D65 -3.08180 -0.00082 0.00260 0.00781 0.01042 -3.07139 D66 -0.00414 0.00101 -0.00203 0.01385 0.01180 0.00766 D67 -3.02442 -0.00018 -0.00031 -0.01721 -0.01753 -3.04195 D68 -0.90064 -0.00023 -0.00030 -0.01637 -0.01667 -0.91731 D69 1.13807 -0.00016 -0.00032 -0.01592 -0.01625 1.12182 D70 -1.04333 0.00016 0.00031 0.01112 0.01143 -1.03191 D71 1.05483 0.00011 0.00032 0.01015 0.01046 1.06529 D72 -3.13908 0.00021 0.00032 0.01187 0.01219 -3.12689 D73 -3.13081 -0.00003 0.00034 0.00932 0.00966 -3.12115 D74 -1.03265 -0.00008 0.00034 0.00835 0.00869 -1.02396 D75 1.05662 0.00001 0.00035 0.01007 0.01042 1.06704 D76 1.04125 0.00001 0.00032 0.00871 0.00903 1.05027 D77 3.13941 -0.00004 0.00032 0.00774 0.00806 -3.13572 D78 -1.05450 0.00006 0.00033 0.00945 0.00979 -1.04471 D79 3.07199 -0.00008 0.00014 -0.00428 -0.00410 3.06789 D80 -0.08374 -0.00002 0.00012 -0.00380 -0.00365 -0.08739 D81 0.02122 0.00004 -0.00013 0.00086 0.00072 0.02194 D82 -3.13451 0.00010 -0.00015 0.00133 0.00117 -3.13334 D83 -3.07076 0.00013 -0.00013 0.00403 0.00392 -3.06684 D84 0.05173 0.00014 -0.00012 0.00365 0.00354 0.05527 D85 -0.02089 -0.00011 0.00014 -0.00221 -0.00206 -0.02295 D86 3.10159 -0.00010 0.00015 -0.00259 -0.00244 3.09915 D87 -0.00943 0.00005 0.00003 0.00102 0.00105 -0.00838 D88 3.13296 -0.00003 0.00002 -0.00076 -0.00074 3.13223 D89 -3.13690 -0.00001 0.00005 0.00055 0.00061 -3.13628 D90 0.00550 -0.00008 0.00004 -0.00123 -0.00118 0.00432 D91 -0.00288 -0.00010 0.00006 -0.00166 -0.00161 -0.00448 D92 -3.13824 -0.00005 0.00001 -0.00084 -0.00084 -3.13908 D93 3.13791 -0.00002 0.00006 0.00012 0.00019 3.13810 D94 0.00255 0.00002 0.00002 0.00094 0.00096 0.00351 D95 0.00314 0.00003 -0.00004 0.00033 0.00028 0.00342 D96 -3.12903 0.00007 -0.00008 0.00139 0.00131 -3.12772 D97 3.13849 -0.00001 0.00000 -0.00048 -0.00048 3.13801 D98 0.00631 0.00003 -0.00003 0.00058 0.00055 0.00686 D99 0.00893 0.00007 -0.00006 0.00164 0.00159 0.01052 D100 -3.11327 0.00005 -0.00006 0.00196 0.00191 -3.11136 D101 3.14117 0.00004 -0.00002 0.00057 0.00055 -3.14147 D102 0.01897 0.00001 -0.00003 0.00089 0.00087 0.01983 D103 3.12316 0.00017 0.00000 0.01040 0.01030 3.13345 D104 -0.02203 0.00016 -0.00006 0.00707 0.00694 -0.01509 D105 0.01832 -0.00079 0.00012 -0.01842 -0.01828 0.00004 D106 -3.12687 -0.00080 0.00006 -0.02175 -0.02164 3.13468 D107 -3.12262 -0.00019 -0.00003 -0.01498 -0.01509 -3.13771 D108 0.00679 0.00036 -0.00033 -0.01331 -0.01370 -0.00692 D109 -0.01828 0.00065 -0.00015 0.01397 0.01382 -0.00446 D110 3.11113 0.00119 -0.00044 0.01564 0.01521 3.12634 D111 -0.00542 0.00036 0.00001 0.01038 0.01038 0.00496 D112 3.13447 0.00019 -0.00003 0.00459 0.00455 3.13902 D113 3.13969 0.00037 0.00007 0.01364 0.01369 -3.12981 D114 -0.00362 0.00020 0.00002 0.00786 0.00787 0.00425 D115 -0.00794 0.00022 -0.00012 0.00253 0.00242 -0.00552 D116 3.14012 -0.00016 -0.00010 -0.00644 -0.00653 3.13359 D117 3.13539 0.00039 -0.00008 0.00839 0.00831 -3.13949 D118 0.00026 0.00001 -0.00006 -0.00058 -0.00065 -0.00039 D119 0.00800 -0.00037 0.00010 -0.00700 -0.00690 0.00110 D120 -3.12954 -0.00046 0.00012 -0.00775 -0.00764 -3.13717 D121 -3.14005 0.00002 0.00008 0.00195 0.00204 -3.13801 D122 0.00560 -0.00007 0.00011 0.00120 0.00130 0.00690 D123 0.00525 -0.00007 0.00004 -0.00135 -0.00133 0.00392 D124 -3.12431 -0.00061 0.00033 -0.00299 -0.00269 -3.12700 D125 -3.14036 0.00002 0.00001 -0.00061 -0.00060 -3.14096 D126 0.01326 -0.00052 0.00031 -0.00225 -0.00196 0.01130 D127 3.12515 -0.00021 -0.00052 -0.02240 -0.02276 3.10239 D128 -0.06795 0.00006 -0.00065 -0.01899 -0.01950 -0.08744 D129 -0.04236 -0.00034 0.00013 -0.00774 -0.00764 -0.05000 D130 3.04773 -0.00007 0.00001 -0.00433 -0.00438 3.04335 D131 -3.13062 -0.00010 0.00053 0.02015 0.02077 -3.10985 D132 0.03888 0.00011 0.00059 0.02601 0.02668 0.06556 D133 0.03818 0.00026 -0.00017 0.00530 0.00513 0.04331 D134 -3.07550 0.00046 -0.00011 0.01115 0.01103 -3.06447 D135 0.01341 0.00027 -0.00005 0.00563 0.00562 0.01904 D136 3.14077 0.00018 -0.00005 0.00335 0.00332 -3.13909 D137 -3.07759 0.00002 0.00008 0.00242 0.00255 -3.07504 D138 0.04977 -0.00007 0.00008 0.00014 0.00025 0.05002 D139 0.02083 -0.00003 0.00000 -0.00069 -0.00068 0.02015 D140 -3.14000 -0.00017 0.00012 -0.00185 -0.00173 3.14146 D141 -3.10643 0.00005 -0.00001 0.00158 0.00161 -3.10482 D142 0.01593 -0.00008 0.00011 0.00043 0.00056 0.01649 D143 -0.02493 -0.00003 -0.00004 -0.00165 -0.00170 -0.02664 D144 3.10939 -0.00021 0.00005 -0.00449 -0.00445 3.10495 D145 3.13591 0.00011 -0.00016 -0.00048 -0.00064 3.13527 D146 -0.01295 -0.00007 -0.00007 -0.00333 -0.00339 -0.01634 D147 -0.00514 -0.00014 0.00013 -0.00088 -0.00076 -0.00589 D148 3.10909 -0.00030 0.00007 -0.00649 -0.00639 3.10270 D149 -3.13953 0.00004 0.00004 0.00195 0.00197 -3.13755 D150 -0.02530 -0.00012 -0.00002 -0.00367 -0.00366 -0.02896 D151 3.07980 -0.00030 -0.00043 -0.02333 -0.02393 3.05587 D152 -0.06544 -0.00044 -0.00064 -0.03327 -0.03405 -0.09949 D153 0.02271 0.00015 -0.00022 0.00334 0.00315 0.02586 D154 -3.12253 0.00001 -0.00042 -0.00661 -0.00697 -3.12950 D155 -3.08619 -0.00004 0.00042 0.02140 0.02169 -3.06451 D156 0.04213 0.00005 0.00057 0.02327 0.02374 0.06588 D157 -0.03340 -0.00020 0.00020 -0.00554 -0.00534 -0.03873 D158 3.09493 -0.00011 0.00035 -0.00366 -0.00328 3.09165 D159 0.00130 -0.00002 0.00006 -0.00020 -0.00017 0.00113 D160 3.13853 -0.00006 0.00002 -0.00241 -0.00240 3.13613 D161 -3.13672 0.00012 0.00026 0.00954 0.00975 -3.12697 D162 0.00051 0.00007 0.00022 0.00732 0.00752 0.00803 D163 -0.01508 -0.00006 0.00012 -0.00079 -0.00066 -0.01574 D164 3.13014 0.00001 0.00000 0.00048 0.00049 3.13063 D165 3.13091 -0.00002 0.00016 0.00144 0.00158 3.13249 D166 -0.00706 0.00006 0.00004 0.00270 0.00273 -0.00433 D167 0.00440 0.00001 -0.00013 -0.00143 -0.00155 0.00285 D168 -3.13317 0.00005 -0.00020 -0.00006 -0.00028 -3.13345 D169 -3.14082 -0.00006 -0.00002 -0.00269 -0.00270 3.13967 D170 0.00480 -0.00002 -0.00009 -0.00133 -0.00143 0.00337 D171 0.02039 0.00012 -0.00003 0.00466 0.00460 0.02499 D172 -3.10819 0.00004 -0.00018 0.00282 0.00259 -3.10560 D173 -3.12519 0.00008 0.00004 0.00330 0.00334 -3.12185 D174 0.02941 -0.00000 -0.00011 0.00147 0.00133 0.03075 Item Value Threshold Converged? Maximum Force 0.008011 0.000450 NO RMS Force 0.001229 0.000300 NO Maximum Displacement 0.578048 0.001800 NO RMS Displacement 0.106817 0.001200 NO Predicted change in Energy=-2.897523D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.692818 0.413076 -0.185656 2 8 0 0.341137 1.573804 -0.927880 3 6 0 1.380505 0.759310 -1.522194 4 6 0 0.811590 -0.607650 -1.136097 5 6 0 1.600464 -1.638861 -0.407772 6 8 0 2.603370 -1.461416 0.258599 7 8 0 0.989424 -2.848570 -0.518147 8 6 0 1.595616 -3.934122 0.217221 9 6 0 0.852316 -5.204934 -0.154176 10 1 0 -0.211916 -5.121836 0.091489 11 1 0 0.939707 -5.408707 -1.227097 12 1 0 1.270575 -6.057313 0.394381 13 1 0 2.658895 -3.987394 -0.038831 14 1 0 1.525799 -3.714592 1.289105 15 1 0 0.329319 -1.082795 -1.994003 16 6 0 2.785200 1.201481 -1.144530 17 6 0 3.889311 0.542877 -1.702278 18 6 0 5.184524 0.980282 -1.444290 19 6 0 5.400537 2.094397 -0.628965 20 6 0 4.309232 2.764668 -0.082560 21 6 0 3.008147 2.325041 -0.343499 22 1 0 2.158022 2.863814 0.059233 23 1 0 4.464424 3.640825 0.543042 24 1 0 6.412642 2.437889 -0.429052 25 1 0 6.029234 0.451288 -1.878858 26 1 0 3.732251 -0.328696 -2.334461 27 1 0 1.297169 0.870386 -2.613041 28 6 0 -0.287619 0.110203 1.588473 29 6 0 1.025209 0.290596 2.043352 30 6 0 1.348387 0.075479 3.384468 31 6 0 0.369951 -0.327944 4.289931 32 6 0 -0.941939 -0.510527 3.849836 33 6 0 -1.268923 -0.291499 2.512581 34 1 0 -2.297612 -0.425685 2.192960 35 1 0 -1.716171 -0.821244 4.547042 36 1 0 0.625506 -0.502059 5.332349 37 1 0 2.374347 0.219649 3.712764 38 1 0 1.809024 0.593046 1.360586 39 6 0 -1.963933 1.841055 -0.096868 40 6 0 -2.351536 2.463257 -1.297859 41 6 0 -3.305007 3.477770 -1.322681 42 6 0 -3.888851 3.920799 -0.134990 43 6 0 -3.486106 3.351412 1.068685 44 6 0 -2.533379 2.327269 1.086834 45 1 0 -2.221926 1.938137 2.047858 46 1 0 -3.904377 3.706830 2.007849 47 1 0 -4.633719 4.712844 -0.149692 48 1 0 -3.581140 3.933863 -2.270780 49 1 0 -1.870565 2.184833 -2.231506 50 6 0 -1.952304 -0.907405 -0.677279 51 6 0 -2.703752 -0.730068 -1.850666 52 6 0 -3.570264 -1.720694 -2.308888 53 6 0 -3.707294 -2.915311 -1.601643 54 6 0 -2.955203 -3.111829 -0.446144 55 6 0 -2.075038 -2.125011 0.004788 56 1 0 -1.479891 -2.323753 0.888530 57 1 0 -3.044374 -4.040522 0.112926 58 1 0 -4.390018 -3.685662 -1.951101 59 1 0 -4.143110 -1.553309 -3.217863 60 1 0 -2.630337 0.193252 -2.416310 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1478625 0.1177469 0.0947087 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3636.4704566396 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.50D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93710/Gau-95540.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999491 -0.023236 -0.002225 -0.021760 Ang= -3.66 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.32336989 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T 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 15 -0.003866906 -0.004132585 0.000227520 2 8 0.000088521 0.000744076 0.000371080 3 6 0.002442178 0.001116666 -0.001071550 4 6 0.005574349 0.000883958 -0.001260140 5 6 -0.004636485 -0.001355259 0.001150380 6 8 0.002916246 0.001378065 -0.001858805 7 8 0.003379814 -0.000828896 -0.000626572 8 6 -0.000668194 0.000015813 0.000608820 9 6 0.000311385 -0.000121751 -0.000114003 10 1 0.000413117 -0.000206729 0.000157596 11 1 -0.000378671 -0.000376493 -0.000132059 12 1 -0.000351575 0.000303663 0.000349420 13 1 -0.000190700 0.000154819 -0.000376109 14 1 0.000538156 0.000097397 0.000008907 15 1 -0.000019832 -0.000842163 -0.000509668 16 6 -0.001796975 0.001022324 -0.000652945 17 6 0.000737529 0.000833065 -0.001135060 18 6 0.000847215 -0.000167762 0.000243914 19 6 0.000494291 -0.000671726 0.000492761 20 6 -0.001000660 -0.000313960 0.000288952 21 6 -0.000399947 0.000707754 -0.000215922 22 1 -0.000737061 0.000129431 -0.000405104 23 1 0.000171395 0.000267158 -0.000223915 24 1 -0.000086406 0.000214132 -0.000210909 25 1 -0.000183539 0.000105581 -0.000103881 26 1 -0.000159566 -0.000196874 0.000358336 27 1 -0.001251175 -0.000363174 0.000999322 28 6 -0.000613963 0.001294292 -0.000389178 29 6 -0.001351018 -0.000649307 0.002619111 30 6 0.000412400 -0.000606404 0.000549043 31 6 -0.000065395 -0.000610780 -0.000557761 32 6 -0.000671731 0.000164393 -0.000874590 33 6 -0.000820489 0.001317906 0.000013980 34 1 0.000774737 0.000002101 -0.000317347 35 1 0.000146139 -0.000007369 0.000252593 36 1 -0.000045175 0.000270498 0.000240681 37 1 -0.000068436 0.000366284 -0.000144614 38 1 -0.000580700 -0.000035225 -0.000257608 39 6 0.000472346 -0.001196142 0.000882242 40 6 0.001171046 0.000049932 0.002044763 41 6 -0.000324600 0.000868783 0.000507743 42 6 -0.000731106 0.000624194 0.000424245 43 6 -0.000636868 -0.000759982 -0.000627971 44 6 0.000528952 -0.000320032 -0.000935309 45 1 0.000485538 -0.000329307 -0.001333601 46 1 0.000344893 0.000050176 0.000082881 47 1 0.000282981 -0.000266328 -0.000022927 48 1 0.000097302 -0.000257109 -0.000242170 49 1 -0.000421441 -0.000214789 -0.000097740 50 6 -0.000419521 0.002588316 0.004366033 51 6 -0.001633027 0.000297176 0.000606034 52 6 0.000517544 0.001055619 -0.000712996 53 6 0.000034456 0.001378722 -0.000047460 54 6 -0.000147722 -0.001412684 -0.000568439 55 6 0.001771568 -0.001557148 -0.001134623 56 1 -0.000461162 0.000055210 0.000393796 57 1 -0.000171445 0.000154831 0.000206809 58 1 -0.000040447 -0.000182970 0.000159064 59 1 0.000064689 -0.000294810 -0.000112539 60 1 -0.000086847 -0.000234579 -0.001332508 ------------------------------------------------------------------- Cartesian Forces: Max 0.005574349 RMS 0.001109997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005542601 RMS 0.000982004 Search for a local minimum. Step number 9 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -2.52D-03 DEPred=-2.90D-03 R= 8.69D-01 TightC=F SS= 1.41D+00 RLast= 5.38D-01 DXNew= 2.4000D+00 1.6131D+00 Trust test= 8.69D-01 RLast= 5.38D-01 DXMaxT set to 1.61D+00 ITU= 1 1 0 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00150 0.00311 0.00395 0.00472 0.00509 Eigenvalues --- 0.00776 0.01181 0.01423 0.01475 0.01621 Eigenvalues --- 0.01741 0.01981 0.02128 0.02165 0.02367 Eigenvalues --- 0.02738 0.02790 0.02817 0.02832 0.02833 Eigenvalues --- 0.02834 0.02840 0.02841 0.02842 0.02843 Eigenvalues --- 0.02844 0.02845 0.02852 0.02853 0.02854 Eigenvalues --- 0.02857 0.02858 0.02859 0.02860 0.02860 Eigenvalues --- 0.02864 0.02867 0.02867 0.02868 0.02868 Eigenvalues --- 0.02871 0.02871 0.02873 0.02875 0.02877 Eigenvalues --- 0.02878 0.03253 0.03316 0.04146 0.04383 Eigenvalues --- 0.04676 0.04853 0.05276 0.05505 0.05515 Eigenvalues --- 0.05607 0.06040 0.06723 0.08616 0.09372 Eigenvalues --- 0.10613 0.11360 0.13452 0.13657 0.15661 Eigenvalues --- 0.15833 0.15968 0.15976 0.15989 0.15993 Eigenvalues --- 0.15996 0.15997 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 0.16001 Eigenvalues --- 0.16010 0.16035 0.16257 0.17172 0.19212 Eigenvalues --- 0.20112 0.21926 0.21972 0.21988 0.21998 Eigenvalues --- 0.21999 0.22001 0.22002 0.22005 0.22021 Eigenvalues --- 0.22179 0.22350 0.22594 0.23325 0.23502 Eigenvalues --- 0.23540 0.23831 0.24298 0.24659 0.24978 Eigenvalues --- 0.25011 0.25383 0.26726 0.27140 0.28912 Eigenvalues --- 0.29094 0.29616 0.30611 0.31685 0.31772 Eigenvalues --- 0.31988 0.32024 0.32037 0.32086 0.32112 Eigenvalues --- 0.32772 0.33090 0.33144 0.33177 0.33202 Eigenvalues --- 0.33232 0.33238 0.33245 0.33257 0.33264 Eigenvalues --- 0.33282 0.33290 0.33301 0.33308 0.33314 Eigenvalues --- 0.33482 0.33646 0.33713 0.33769 0.33944 Eigenvalues --- 0.35189 0.39709 0.42805 0.50093 0.50383 Eigenvalues --- 0.50494 0.50517 0.50645 0.50788 0.50893 Eigenvalues --- 0.51507 0.52061 0.54308 0.56026 0.56354 Eigenvalues --- 0.56400 0.56463 0.56505 0.56597 0.56604 Eigenvalues --- 0.56646 0.56730 0.56900 0.56945 0.57005 Eigenvalues --- 0.57054 0.57072 0.57215 1.00071 RFO step: Lambda=-4.22213886D-03 EMin= 1.50396831D-03 Quartic linear search produced a step of 0.14905. Iteration 1 RMS(Cart)= 0.12937633 RMS(Int)= 0.00435826 Iteration 2 RMS(Cart)= 0.00781366 RMS(Int)= 0.00010902 Iteration 3 RMS(Cart)= 0.00003161 RMS(Int)= 0.00010796 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.25519 -0.00201 -0.00264 -0.02105 -0.02385 3.23134 R2 3.87669 0.00554 0.00342 0.04584 0.04909 3.92578 R3 3.48625 -0.00119 0.00076 -0.00283 -0.00207 3.48418 R4 3.61661 -0.00154 0.00162 -0.00296 -0.00134 3.61528 R5 3.57137 -0.00012 -0.00206 -0.01053 -0.01258 3.55878 R6 2.73645 -0.00020 0.00099 0.00737 0.00854 2.74499 R7 2.89154 0.00056 -0.00172 -0.00461 -0.00611 2.88543 R8 2.87295 -0.00296 0.00105 -0.00241 -0.00136 2.87160 R9 2.07804 -0.00025 0.00077 0.00024 0.00102 2.07906 R10 2.81320 0.00177 -0.00154 -0.00362 -0.00517 2.80804 R11 2.06521 -0.00069 0.00045 -0.00244 -0.00199 2.06323 R12 2.30001 -0.00124 0.00012 0.00025 0.00037 2.30037 R13 2.56957 0.00062 0.00073 0.00502 0.00575 2.57532 R14 2.72976 -0.00040 -0.00032 -0.00224 -0.00256 2.72720 R15 2.86927 -0.00043 0.00053 0.00022 0.00075 2.87002 R16 2.06920 -0.00039 0.00090 0.00090 0.00179 2.07099 R17 2.07182 -0.00041 0.00084 0.00079 0.00163 2.07345 R18 2.06996 -0.00048 0.00076 0.00072 0.00148 2.07144 R19 2.07037 -0.00055 0.00072 0.00027 0.00099 2.07136 R20 2.07216 -0.00058 0.00071 0.00012 0.00083 2.07300 R21 2.64825 0.00043 -0.00081 -0.00009 -0.00090 2.64735 R22 2.64139 -0.00013 -0.00005 0.00074 0.00069 2.64208 R23 2.62900 0.00057 -0.00070 0.00014 -0.00055 2.62845 R24 2.05621 -0.00038 0.00049 0.00022 0.00072 2.05693 R25 2.64067 0.00084 -0.00079 0.00026 -0.00054 2.64013 R26 2.05470 -0.00021 0.00043 0.00031 0.00074 2.05543 R27 2.63125 0.00111 -0.00104 -0.00004 -0.00107 2.63017 R28 2.05477 -0.00031 0.00049 0.00028 0.00076 2.05554 R29 2.64169 0.00021 -0.00056 0.00027 -0.00029 2.64139 R30 2.05547 -0.00037 0.00060 0.00039 0.00099 2.05647 R31 2.04857 0.00079 0.00004 0.00100 0.00103 2.04960 R32 2.64762 0.00062 -0.00086 -0.00089 -0.00175 2.64588 R33 2.65794 0.00044 -0.00068 0.00008 -0.00059 2.65734 R34 2.63839 0.00029 -0.00056 0.00003 -0.00053 2.63786 R35 2.04581 -0.00055 0.00081 0.00069 0.00150 2.04731 R36 2.63205 0.00094 -0.00089 0.00025 -0.00064 2.63141 R37 2.05377 -0.00039 0.00062 0.00033 0.00094 2.05472 R38 2.63756 0.00074 -0.00073 0.00061 -0.00013 2.63742 R39 2.05473 -0.00033 0.00057 0.00039 0.00096 2.05569 R40 2.63422 0.00038 -0.00063 0.00007 -0.00056 2.63365 R41 2.05457 -0.00029 0.00058 0.00046 0.00104 2.05561 R42 2.05135 -0.00018 0.00036 0.00042 0.00078 2.05213 R43 2.65891 0.00105 -0.00044 0.00176 0.00133 2.66024 R44 2.64685 -0.00014 -0.00038 0.00080 0.00043 2.64728 R45 2.63138 0.00083 -0.00061 0.00085 0.00024 2.63162 R46 2.05325 -0.00047 0.00037 0.00002 0.00039 2.05364 R47 2.63734 0.00098 -0.00104 -0.00003 -0.00107 2.63627 R48 2.05552 -0.00035 0.00058 0.00037 0.00095 2.05646 R49 2.62885 0.00119 -0.00078 0.00092 0.00013 2.62898 R50 2.05484 -0.00036 0.00056 0.00036 0.00092 2.05576 R51 2.64352 0.00015 -0.00070 -0.00059 -0.00129 2.64222 R52 2.05564 -0.00034 0.00057 0.00032 0.00089 2.05653 R53 2.04579 0.00101 -0.00033 0.00131 0.00098 2.04678 R54 2.65435 0.00047 -0.00077 -0.00017 -0.00092 2.65343 R55 2.64754 0.00137 -0.00068 0.00181 0.00115 2.64869 R56 2.63354 0.00142 -0.00073 0.00110 0.00037 2.63391 R57 2.05091 -0.00129 0.00006 -0.00314 -0.00308 2.04783 R58 2.63621 0.00018 -0.00077 -0.00030 -0.00108 2.63512 R59 2.05486 -0.00032 0.00055 0.00034 0.00089 2.05575 R60 2.63170 0.00116 -0.00069 0.00067 -0.00004 2.63167 R61 2.05422 -0.00025 0.00049 0.00040 0.00090 2.05512 R62 2.64010 -0.00014 -0.00078 -0.00090 -0.00168 2.63842 R63 2.05536 -0.00027 0.00048 0.00023 0.00071 2.05607 R64 2.04815 -0.00019 0.00049 0.00029 0.00079 2.04894 A1 1.26135 0.00058 -0.00059 0.00013 -0.00034 1.26101 A2 1.97486 0.00074 0.00252 0.01855 0.02102 1.99587 A3 1.48658 0.00003 0.00082 0.00380 0.00559 1.49217 A4 2.43219 -0.00069 -0.00486 -0.03388 -0.03895 2.39324 A5 1.77500 0.00280 -0.00600 -0.00574 -0.01141 1.76359 A6 2.64625 0.00106 0.00187 0.02329 0.02489 2.67115 A7 1.59135 -0.00121 -0.00306 -0.01263 -0.01594 1.57540 A8 1.79647 -0.00382 0.00419 -0.02181 -0.01760 1.77887 A9 1.85650 0.00031 0.00092 0.01349 0.01426 1.87076 A10 1.66169 0.00110 0.00251 0.01543 0.01798 1.67967 A11 1.80150 -0.00005 0.00116 0.00496 0.00592 1.80742 A12 1.70324 0.00225 -0.00004 0.01048 0.01058 1.71383 A13 1.97974 -0.00201 0.00324 -0.00779 -0.00457 1.97517 A14 1.87122 -0.00103 -0.00193 -0.01213 -0.01419 1.85703 A15 2.14204 -0.00025 -0.00001 -0.00093 -0.00104 2.14100 A16 1.88848 0.00048 -0.00138 0.00618 0.00480 1.89329 A17 1.86196 0.00047 -0.00023 0.00250 0.00228 1.86424 A18 1.51583 -0.00277 -0.00043 -0.01529 -0.01582 1.50001 A19 2.10203 0.00214 -0.00342 -0.00133 -0.00491 2.09713 A20 1.83010 0.00070 0.00011 0.00477 0.00505 1.83515 A21 2.14749 0.00099 -0.00021 -0.00232 -0.00271 2.14477 A22 1.93307 0.00033 0.00162 0.00842 0.01007 1.94314 A23 1.89309 -0.00133 0.00192 0.00432 0.00620 1.89928 A24 2.21871 0.00222 -0.00015 0.00849 0.00834 2.22705 A25 1.91603 0.00247 -0.00082 0.00313 0.00231 1.91834 A26 2.14651 -0.00455 0.00098 -0.01156 -0.01057 2.13593 A27 2.02491 -0.00133 0.00047 -0.00145 -0.00099 2.02392 A28 1.87446 0.00018 0.00007 -0.00009 -0.00002 1.87443 A29 1.90183 0.00003 0.00019 0.00085 0.00104 1.90286 A30 1.89706 0.00016 -0.00031 0.00278 0.00247 1.89953 A31 1.95784 -0.00024 -0.00002 -0.00144 -0.00146 1.95638 A32 1.95580 -0.00011 -0.00005 -0.00112 -0.00116 1.95463 A33 1.87570 -0.00001 0.00011 -0.00076 -0.00065 1.87505 A34 1.93614 0.00011 -0.00053 -0.00151 -0.00204 1.93410 A35 1.93496 -0.00007 0.00014 0.00053 0.00067 1.93563 A36 1.91932 -0.00002 0.00048 0.00155 0.00203 1.92135 A37 1.88730 -0.00002 0.00009 0.00031 0.00040 1.88770 A38 1.89374 -0.00007 -0.00007 -0.00079 -0.00086 1.89289 A39 1.89115 0.00006 -0.00011 -0.00012 -0.00024 1.89092 A40 2.08564 0.00081 -0.00114 -0.00093 -0.00207 2.08357 A41 2.12178 -0.00184 0.00174 0.00026 0.00199 2.12377 A42 2.07166 0.00103 -0.00066 0.00069 0.00003 2.07170 A43 2.10824 -0.00058 0.00016 -0.00091 -0.00075 2.10748 A44 2.08743 0.00043 -0.00017 0.00082 0.00065 2.08808 A45 2.08744 0.00015 0.00001 0.00012 0.00013 2.08757 A46 2.09762 -0.00013 0.00034 0.00058 0.00092 2.09854 A47 2.09001 -0.00004 -0.00014 -0.00053 -0.00067 2.08934 A48 2.09555 0.00017 -0.00020 -0.00005 -0.00025 2.09530 A49 2.08473 0.00016 -0.00016 0.00017 0.00001 2.08474 A50 2.09789 -0.00009 0.00020 0.00013 0.00033 2.09822 A51 2.10054 -0.00007 -0.00004 -0.00029 -0.00033 2.10021 A52 2.09998 -0.00012 -0.00011 -0.00034 -0.00045 2.09953 A53 2.09628 0.00017 -0.00022 -0.00003 -0.00025 2.09603 A54 2.08688 -0.00005 0.00033 0.00038 0.00071 2.08759 A55 2.10391 -0.00036 0.00044 -0.00018 0.00025 2.10417 A56 2.07981 0.00000 0.00026 0.00075 0.00100 2.08082 A57 2.09930 0.00036 -0.00069 -0.00051 -0.00121 2.09809 A58 2.09081 0.00111 -0.00065 0.00034 -0.00037 2.09044 A59 2.12408 -0.00179 0.00096 -0.00364 -0.00273 2.12135 A60 2.06827 0.00067 -0.00022 0.00316 0.00290 2.07117 A61 2.10473 -0.00050 0.00023 -0.00217 -0.00193 2.10280 A62 2.10555 0.00026 -0.00081 -0.00204 -0.00286 2.10270 A63 2.07289 0.00024 0.00057 0.00420 0.00477 2.07766 A64 2.10189 0.00002 -0.00003 0.00015 0.00012 2.10200 A65 2.08086 -0.00006 0.00029 0.00051 0.00080 2.08166 A66 2.10041 0.00004 -0.00026 -0.00067 -0.00093 2.09948 A67 2.08655 0.00025 -0.00011 0.00116 0.00104 2.08759 A68 2.09963 -0.00013 0.00005 -0.00067 -0.00063 2.09900 A69 2.09701 -0.00012 0.00007 -0.00048 -0.00041 2.09659 A70 2.09718 -0.00026 0.00012 -0.00082 -0.00071 2.09647 A71 2.09962 0.00013 -0.00019 0.00000 -0.00019 2.09943 A72 2.08638 0.00013 0.00008 0.00082 0.00090 2.08727 A73 2.10773 -0.00018 0.00004 -0.00151 -0.00146 2.10627 A74 2.09787 -0.00003 -0.00014 -0.00029 -0.00043 2.09744 A75 2.07753 0.00021 0.00010 0.00180 0.00190 2.07943 A76 2.06384 0.00301 -0.00169 0.00809 0.00635 2.07019 A77 2.17516 -0.00411 0.00295 -0.00732 -0.00442 2.17075 A78 2.04412 0.00110 -0.00122 -0.00064 -0.00188 2.04224 A79 2.12471 -0.00088 0.00098 0.00013 0.00112 2.12583 A80 2.09232 0.00047 -0.00083 -0.00204 -0.00288 2.08944 A81 2.06518 0.00041 -0.00013 0.00169 0.00155 2.06673 A82 2.09736 -0.00007 -0.00022 -0.00040 -0.00061 2.09674 A83 2.08847 -0.00007 0.00031 0.00038 0.00069 2.08916 A84 2.09724 0.00013 -0.00010 -0.00002 -0.00012 2.09712 A85 2.07750 0.00028 -0.00032 0.00046 0.00013 2.07763 A86 2.10167 -0.00008 0.00007 -0.00013 -0.00005 2.10162 A87 2.10383 -0.00020 0.00024 -0.00031 -0.00006 2.10377 A88 2.10372 -0.00018 0.00038 -0.00008 0.00030 2.10402 A89 2.09668 0.00020 -0.00033 -0.00020 -0.00053 2.09615 A90 2.08275 -0.00002 -0.00006 0.00028 0.00022 2.08297 A91 2.11773 -0.00024 0.00036 0.00048 0.00084 2.11857 A92 2.10421 -0.00039 0.00044 -0.00185 -0.00142 2.10278 A93 2.06078 0.00064 -0.00081 0.00151 0.00068 2.06146 A94 2.07788 0.00488 0.00114 0.01988 0.02089 2.09877 A95 2.14002 -0.00475 -0.00187 -0.02294 -0.02486 2.11516 A96 2.05958 -0.00011 0.00037 0.00148 0.00181 2.06139 A97 2.11480 -0.00027 -0.00023 -0.00224 -0.00246 2.11234 A98 2.10204 0.00026 -0.00009 0.00046 0.00034 2.10238 A99 2.06626 0.00002 0.00031 0.00167 0.00195 2.06821 A100 2.09798 0.00020 -0.00004 0.00117 0.00113 2.09911 A101 2.08632 -0.00006 0.00007 -0.00039 -0.00033 2.08599 A102 2.09887 -0.00014 -0.00003 -0.00080 -0.00084 2.09803 A103 2.08110 0.00000 0.00018 0.00052 0.00068 2.08178 A104 2.10084 0.00001 -0.00015 -0.00034 -0.00049 2.10035 A105 2.10123 -0.00001 -0.00002 -0.00017 -0.00019 2.10105 A106 2.10408 -0.00010 -0.00003 -0.00078 -0.00081 2.10327 A107 2.09752 -0.00003 0.00006 0.00021 0.00028 2.09780 A108 2.08157 0.00013 -0.00004 0.00057 0.00053 2.08211 A109 2.10822 0.00029 -0.00027 -0.00012 -0.00038 2.10784 A110 2.10391 -0.00062 0.00004 -0.00172 -0.00170 2.10221 A111 2.07099 0.00033 0.00024 0.00191 0.00213 2.07313 D1 -0.03372 0.00009 0.00118 0.00391 0.00500 -0.02873 D2 1.63205 0.00325 -0.00642 -0.00769 -0.01398 1.61808 D3 -2.87068 -0.00089 -0.00157 -0.02973 -0.03065 -2.90133 D4 -1.25835 0.00085 0.00363 -0.00039 0.00323 -1.25513 D5 0.03112 -0.00008 -0.00106 -0.00348 -0.00448 0.02663 D6 2.24671 -0.00001 -0.00297 -0.01741 -0.02027 2.22644 D7 -1.90005 0.00027 -0.00263 -0.00838 -0.01094 -1.91098 D8 -1.90292 -0.00019 -0.00518 -0.02457 -0.02962 -1.93254 D9 0.31267 -0.00011 -0.00709 -0.03849 -0.04540 0.26727 D10 2.44910 0.00017 -0.00675 -0.02947 -0.03607 2.41303 D11 0.71112 -0.00102 -0.00522 -0.05487 -0.06024 0.65088 D12 2.92671 -0.00094 -0.00712 -0.06880 -0.07602 2.85069 D13 -1.22005 -0.00066 -0.00679 -0.05977 -0.06669 -1.28674 D14 2.51302 -0.00048 -0.00476 -0.03509 -0.03992 2.47309 D15 -1.55457 -0.00040 -0.00666 -0.04902 -0.05571 -1.61028 D16 0.58185 -0.00012 -0.00633 -0.03999 -0.04637 0.53548 D17 -0.48835 0.00036 0.00956 0.12939 0.13938 -0.34897 D18 2.64480 -0.00041 0.01393 0.10994 0.12432 2.76912 D19 0.83010 0.00216 0.00700 0.12923 0.13638 0.96648 D20 -2.31994 0.00139 0.01138 0.10978 0.12132 -2.19862 D21 -2.06344 0.00180 0.00638 0.13022 0.13622 -1.92722 D22 1.06971 0.00103 0.01075 0.11077 0.12117 1.19088 D23 2.48369 0.00182 0.00207 0.11709 0.11892 2.60262 D24 -0.66635 0.00104 0.00645 0.09764 0.10387 -0.56248 D25 1.01840 -0.00165 -0.00744 -0.13234 -0.13983 0.87857 D26 -2.11151 -0.00151 -0.00980 -0.14639 -0.15627 -2.26778 D27 0.37358 -0.00092 -0.00337 -0.08434 -0.08744 0.28613 D28 -2.75633 -0.00078 -0.00574 -0.09839 -0.10389 -2.86022 D29 2.98488 -0.00090 -0.00473 -0.11259 -0.11726 2.86761 D30 -0.14503 -0.00076 -0.00709 -0.12665 -0.13371 -0.27874 D31 -1.41097 -0.00093 -0.00249 -0.09810 -0.10082 -1.51178 D32 1.74231 -0.00079 -0.00485 -0.11216 -0.11726 1.62505 D33 -0.52625 -0.00044 -0.02085 -0.13546 -0.15600 -0.68225 D34 2.49836 -0.00021 -0.02496 -0.15143 -0.17606 2.32230 D35 -1.63736 -0.00021 -0.01850 -0.13815 -0.15666 -1.79401 D36 1.38725 0.00002 -0.02261 -0.15412 -0.17672 1.21053 D37 2.85584 -0.00279 -0.01138 -0.12946 -0.14085 2.71499 D38 -0.40273 -0.00257 -0.01549 -0.14543 -0.16091 -0.56365 D39 1.02104 0.00084 -0.01674 -0.11383 -0.13089 0.89014 D40 -2.23754 0.00106 -0.02085 -0.12980 -0.15095 -2.38849 D41 0.04345 -0.00004 -0.00145 -0.00439 -0.00584 0.03761 D42 -2.23785 -0.00017 -0.00314 -0.00617 -0.00932 -2.24717 D43 1.99453 0.00108 -0.00349 0.00310 -0.00047 1.99406 D44 -0.03557 0.00010 0.00128 0.00425 0.00540 -0.03017 D45 -2.21222 -0.00087 0.00599 0.01833 0.02423 -2.18799 D46 1.79180 -0.00019 0.00130 0.00395 0.00514 1.79694 D47 2.13262 -0.00078 0.00552 0.00243 0.00790 2.14052 D48 -0.04403 -0.00175 0.01023 0.01650 0.02673 -0.01730 D49 -2.32319 -0.00107 0.00555 0.00212 0.00764 -2.31555 D50 -1.97257 0.00018 0.00377 0.01154 0.01523 -1.95734 D51 2.13397 -0.00079 0.00848 0.02561 0.03406 2.16802 D52 -0.14520 -0.00011 0.00379 0.01123 0.01497 -0.13023 D53 -3.08653 0.00110 -0.00326 -0.01935 -0.02252 -3.10905 D54 -0.04341 0.00122 -0.00413 -0.01903 -0.02308 -0.06649 D55 1.15951 -0.00004 -0.00618 -0.02637 -0.03261 1.12690 D56 -2.08056 0.00008 -0.00705 -0.02604 -0.03316 -2.11372 D57 -1.03033 -0.00101 -0.00393 -0.03705 -0.04101 -1.07134 D58 2.01279 -0.00089 -0.00481 -0.03673 -0.04156 1.97123 D59 -1.53053 0.00005 0.01432 0.08860 0.10296 -1.42757 D60 1.54525 0.00234 0.01459 0.08917 0.10381 1.64906 D61 0.35144 -0.00129 0.01047 0.06334 0.07377 0.42521 D62 -2.85596 0.00101 0.01074 0.06391 0.07461 -2.78135 D63 2.64696 -0.00131 0.01497 0.07923 0.09419 2.74116 D64 -0.56044 0.00099 0.01524 0.07980 0.09504 -0.46540 D65 -3.07139 -0.00131 0.00155 0.00774 0.00930 -3.06209 D66 0.00766 0.00117 0.00176 0.00915 0.01091 0.01856 D67 -3.04195 0.00005 -0.00261 -0.01506 -0.01767 -3.05962 D68 -0.91731 -0.00012 -0.00248 -0.01637 -0.01885 -0.93617 D69 1.12182 -0.00003 -0.00242 -0.01526 -0.01768 1.10414 D70 -1.03191 -0.00008 0.00170 0.00632 0.00802 -1.02389 D71 1.06529 -0.00008 0.00156 0.00606 0.00762 1.07291 D72 -3.12689 -0.00006 0.00182 0.00725 0.00907 -3.11782 D73 -3.12115 -0.00010 0.00144 0.00618 0.00762 -3.11353 D74 -1.02396 -0.00009 0.00130 0.00593 0.00722 -1.01673 D75 1.06704 -0.00007 0.00155 0.00712 0.00868 1.07572 D76 1.05027 0.00017 0.00135 0.00901 0.01035 1.06063 D77 -3.13572 0.00017 0.00120 0.00875 0.00995 -3.12577 D78 -1.04471 0.00019 0.00146 0.00995 0.01141 -1.03331 D79 3.06789 -0.00007 -0.00061 -0.00127 -0.00188 3.06601 D80 -0.08739 0.00004 -0.00054 0.00113 0.00059 -0.08680 D81 0.02194 -0.00003 0.00011 -0.00156 -0.00146 0.02048 D82 -3.13334 0.00009 0.00017 0.00084 0.00101 -3.13233 D83 -3.06684 -0.00010 0.00058 0.00010 0.00069 -3.06615 D84 0.05527 0.00005 0.00053 0.00361 0.00415 0.05941 D85 -0.02295 0.00001 -0.00031 0.00033 0.00002 -0.02293 D86 3.09915 0.00016 -0.00036 0.00384 0.00348 3.10263 D87 -0.00838 0.00004 0.00016 0.00184 0.00200 -0.00638 D88 3.13223 0.00002 -0.00011 0.00027 0.00016 3.13239 D89 -3.13628 -0.00008 0.00009 -0.00057 -0.00047 -3.13676 D90 0.00432 -0.00009 -0.00018 -0.00214 -0.00231 0.00200 D91 -0.00448 -0.00001 -0.00024 -0.00086 -0.00110 -0.00558 D92 -3.13908 -0.00004 -0.00012 -0.00146 -0.00158 -3.14066 D93 3.13810 -0.00000 0.00003 0.00072 0.00075 3.13885 D94 0.00351 -0.00003 0.00014 0.00012 0.00027 0.00377 D95 0.00342 0.00000 0.00004 -0.00036 -0.00032 0.00310 D96 -3.12772 -0.00006 0.00020 -0.00142 -0.00122 -3.12894 D97 3.13801 0.00003 -0.00007 0.00024 0.00017 3.13818 D98 0.00686 -0.00003 0.00008 -0.00082 -0.00074 0.00613 D99 0.01052 -0.00001 0.00024 0.00061 0.00085 0.01137 D100 -3.11136 -0.00016 0.00028 -0.00296 -0.00267 -3.11403 D101 -3.14147 0.00005 0.00008 0.00167 0.00175 -3.13972 D102 0.01983 -0.00010 0.00013 -0.00190 -0.00177 0.01806 D103 3.13345 -0.00047 0.00153 -0.01186 -0.01036 3.12309 D104 -0.01509 -0.00032 0.00103 -0.01345 -0.01244 -0.02753 D105 0.00004 0.00029 -0.00273 0.00700 0.00429 0.00432 D106 3.13468 0.00044 -0.00323 0.00541 0.00221 3.13689 D107 -3.13771 0.00046 -0.00225 0.01022 0.00796 -3.12975 D108 -0.00692 0.00085 -0.00204 0.01059 0.00854 0.00162 D109 -0.00446 -0.00030 0.00206 -0.00900 -0.00695 -0.01141 D110 3.12634 0.00009 0.00227 -0.00863 -0.00637 3.11997 D111 0.00496 -0.00012 0.00155 -0.00071 0.00084 0.00580 D112 3.13902 -0.00004 0.00068 -0.00173 -0.00106 3.13796 D113 -3.12981 -0.00027 0.00204 0.00088 0.00292 -3.12690 D114 0.00425 -0.00019 0.00117 -0.00015 0.00102 0.00527 D115 -0.00552 -0.00005 0.00036 -0.00376 -0.00340 -0.00891 D116 3.13359 0.00008 -0.00097 -0.00246 -0.00344 3.13015 D117 -3.13949 -0.00012 0.00124 -0.00273 -0.00149 -3.14098 D118 -0.00039 0.00000 -0.00010 -0.00143 -0.00153 -0.00192 D119 0.00110 0.00004 -0.00103 0.00177 0.00074 0.00184 D120 -3.13717 0.00003 -0.00114 0.00299 0.00185 -3.13533 D121 -3.13801 -0.00009 0.00030 0.00048 0.00078 -3.13723 D122 0.00690 -0.00009 0.00019 0.00169 0.00188 0.00878 D123 0.00392 0.00014 -0.00020 0.00468 0.00448 0.00840 D124 -3.12700 -0.00025 -0.00040 0.00433 0.00392 -3.12307 D125 -3.14096 0.00014 -0.00009 0.00347 0.00338 -3.13758 D126 0.01130 -0.00025 -0.00029 0.00312 0.00282 0.01413 D127 3.10239 0.00024 -0.00339 -0.01463 -0.01804 3.08435 D128 -0.08744 0.00010 -0.00291 -0.01987 -0.02279 -0.11023 D129 -0.05000 0.00007 -0.00114 -0.00169 -0.00283 -0.05284 D130 3.04335 -0.00007 -0.00065 -0.00693 -0.00758 3.03577 D131 -3.10985 -0.00019 0.00310 0.01447 0.01753 -3.09232 D132 0.06556 -0.00056 0.00398 0.00981 0.01376 0.07932 D133 0.04331 -0.00006 0.00076 0.00050 0.00128 0.04458 D134 -3.06447 -0.00043 0.00164 -0.00415 -0.00249 -3.06696 D135 0.01904 0.00000 0.00084 0.00200 0.00284 0.02187 D136 -3.13909 -0.00006 0.00050 -0.00044 0.00006 -3.13904 D137 -3.07504 0.00013 0.00038 0.00726 0.00764 -3.06740 D138 0.05002 0.00007 0.00004 0.00482 0.00486 0.05488 D139 0.02015 -0.00012 -0.00010 -0.00102 -0.00112 0.01903 D140 3.14146 -0.00008 -0.00026 0.00011 -0.00015 3.14131 D141 -3.10482 -0.00005 0.00024 0.00142 0.00166 -3.10316 D142 0.01649 -0.00001 0.00008 0.00255 0.00263 0.01912 D143 -0.02664 0.00010 -0.00025 -0.00015 -0.00040 -0.02704 D144 3.10495 0.00013 -0.00066 0.00017 -0.00050 3.10444 D145 3.13527 0.00006 -0.00010 -0.00128 -0.00137 3.13389 D146 -0.01634 0.00009 -0.00050 -0.00097 -0.00147 -0.01781 D147 -0.00589 -0.00000 -0.00011 0.00038 0.00025 -0.00564 D148 3.10270 0.00034 -0.00095 0.00486 0.00389 3.10659 D149 -3.13755 -0.00002 0.00029 0.00007 0.00036 -3.13720 D150 -0.02896 0.00031 -0.00055 0.00455 0.00400 -0.02496 D151 3.05587 -0.00032 -0.00357 -0.02234 -0.02618 3.02969 D152 -0.09949 -0.00031 -0.00508 -0.03143 -0.03673 -0.13622 D153 0.02586 -0.00020 0.00047 -0.00538 -0.00488 0.02098 D154 -3.12950 -0.00020 -0.00104 -0.01447 -0.01543 3.13826 D155 -3.06451 -0.00048 0.00323 0.01486 0.01784 -3.04667 D156 0.06588 -0.00016 0.00354 0.02235 0.02568 0.09155 D157 -0.03873 0.00007 -0.00080 0.00024 -0.00054 -0.03927 D158 3.09165 0.00038 -0.00049 0.00773 0.00730 3.09895 D159 0.00113 0.00016 -0.00003 0.00502 0.00495 0.00608 D160 3.13613 0.00008 -0.00036 0.00099 0.00063 3.13676 D161 -3.12697 0.00016 0.00145 0.01395 0.01531 -3.11166 D162 0.00803 0.00007 0.00112 0.00991 0.01099 0.01902 D163 -0.01574 -0.00000 -0.00010 0.00056 0.00048 -0.01526 D164 3.13063 -0.00009 0.00007 -0.00167 -0.00158 3.12905 D165 3.13249 0.00008 0.00024 0.00462 0.00483 3.13732 D166 -0.00433 -0.00001 0.00041 0.00239 0.00277 -0.00156 D167 0.00285 -0.00012 -0.00023 -0.00565 -0.00586 -0.00302 D168 -3.13345 -0.00017 -0.00004 -0.00562 -0.00569 -3.13914 D169 3.13967 -0.00003 -0.00040 -0.00342 -0.00380 3.13586 D170 0.00337 -0.00008 -0.00021 -0.00339 -0.00363 -0.00026 D171 0.02499 0.00009 0.00069 0.00524 0.00588 0.03087 D172 -3.10560 -0.00022 0.00039 -0.00209 -0.00181 -3.10741 D173 -3.12185 0.00014 0.00050 0.00521 0.00571 -3.11614 D174 0.03075 -0.00017 0.00020 -0.00213 -0.00198 0.02876 Item Value Threshold Converged? Maximum Force 0.005543 0.000450 NO RMS Force 0.000982 0.000300 NO Maximum Displacement 0.620702 0.001800 NO RMS Displacement 0.130558 0.001200 NO Predicted change in Energy=-3.075973D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.731186 0.377736 -0.189968 2 8 0 0.249955 1.554833 -0.948742 3 6 0 1.336669 0.776868 -1.517795 4 6 0 0.850902 -0.610431 -1.104431 5 6 0 1.688159 -1.559680 -0.325991 6 8 0 2.616020 -1.295257 0.416294 7 8 0 1.221555 -2.829939 -0.487099 8 6 0 1.878994 -3.848551 0.295811 9 6 0 1.293163 -5.187502 -0.117242 10 1 0 0.209458 -5.205710 0.046502 11 1 0 1.481633 -5.386144 -1.178603 12 1 0 1.746832 -5.994744 0.470903 13 1 0 2.958579 -3.797401 0.114363 14 1 0 1.714254 -3.638733 1.360109 15 1 0 0.405750 -1.142873 -1.947283 16 6 0 2.710904 1.308978 -1.147021 17 6 0 3.852826 0.679225 -1.658872 18 6 0 5.120649 1.195021 -1.411436 19 6 0 5.271177 2.357830 -0.651770 20 6 0 4.141875 2.998819 -0.150773 21 6 0 2.867840 2.481742 -0.402196 22 1 0 1.987363 2.996246 -0.032855 23 1 0 4.246207 3.911740 0.432275 24 1 0 6.262745 2.761424 -0.459175 25 1 0 5.996294 0.687556 -1.809922 26 1 0 3.747679 -0.229850 -2.248208 27 1 0 1.244528 0.867354 -2.610379 28 6 0 -0.341979 0.096242 1.590113 29 6 0 0.905487 0.478718 2.097978 30 6 0 1.207627 0.292714 3.448029 31 6 0 0.274588 -0.282324 4.306967 32 6 0 -0.973739 -0.664165 3.813252 33 6 0 -1.282136 -0.472350 2.467736 34 1 0 -2.264367 -0.759284 2.104200 35 1 0 -1.713036 -1.109029 4.475675 36 1 0 0.516915 -0.435715 5.356307 37 1 0 2.183682 0.593783 3.820743 38 1 0 1.653237 0.915644 1.447056 39 6 0 -2.051077 1.759176 -0.092260 40 6 0 -2.358664 2.481558 -1.260713 41 6 0 -3.355033 3.454258 -1.281216 42 6 0 -4.063375 3.755891 -0.117841 43 6 0 -3.742975 3.088554 1.060053 44 6 0 -2.748053 2.106233 1.072318 45 1 0 -2.507633 1.635093 2.017488 46 1 0 -4.260683 3.334881 1.985055 47 1 0 -4.842437 4.515093 -0.128635 48 1 0 -3.566093 3.990535 -2.204317 49 1 0 -1.776956 2.318016 -2.163967 50 6 0 -1.907619 -0.991777 -0.725678 51 6 0 -2.771817 -0.796059 -1.814920 52 6 0 -3.553072 -1.839379 -2.308696 53 6 0 -3.493529 -3.101842 -1.719523 54 6 0 -2.632237 -3.312287 -0.645617 55 6 0 -1.833012 -2.273740 -0.163935 56 1 0 -1.149165 -2.476889 0.652572 57 1 0 -2.572170 -4.291982 -0.176159 58 1 0 -4.111230 -3.913679 -2.096449 59 1 0 -4.217600 -1.659210 -3.150936 60 1 0 -2.861487 0.180296 -2.276456 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1463744 0.1181548 0.0945000 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3633.5716043427 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.47D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93710/Gau-95540.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999591 -0.001220 0.006028 -0.027928 Ang= -3.28 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.32684365 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T 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 15 -0.003747362 -0.002701053 0.000168361 2 8 0.001695702 -0.001012459 0.000044410 3 6 0.001537596 0.002173714 0.000035378 4 6 0.004058778 -0.000447421 -0.001715405 5 6 -0.003297665 -0.001915264 0.000676149 6 8 0.001231232 0.001171067 0.000195361 7 8 0.003178867 -0.000326041 -0.000827371 8 6 -0.000155664 -0.000615561 0.000566808 9 6 0.000204110 0.000162807 -0.000205720 10 1 0.000810717 -0.000385177 0.000127676 11 1 -0.000698672 -0.000494576 -0.000261373 12 1 -0.000491632 0.000432864 0.000635117 13 1 -0.000659445 0.000352452 -0.000624072 14 1 0.000852805 0.000364474 0.000268854 15 1 0.000147117 -0.000867704 0.000125963 16 6 -0.001932614 0.000920126 -0.000938159 17 6 0.000960477 0.000988292 -0.001322548 18 6 0.001565217 -0.000544112 0.000306730 19 6 0.000971898 -0.001042206 0.000837647 20 6 -0.001554713 -0.000405411 0.000419848 21 6 -0.000818804 0.000781796 -0.000547588 22 1 -0.000407223 0.000228870 -0.000241771 23 1 0.000351960 0.000519964 -0.000438010 24 1 -0.000125448 0.000443278 -0.000388377 25 1 -0.000436232 0.000135886 -0.000083867 26 1 -0.000354446 -0.000333485 0.000449411 27 1 -0.000460745 -0.000920568 0.000364228 28 6 -0.001089798 0.001713795 -0.000319004 29 6 -0.000299199 -0.000518729 0.002369918 30 6 0.000700921 -0.000976112 0.001236482 31 6 -0.000402830 -0.001048840 -0.001118360 32 6 -0.000838953 -0.000142704 -0.001191584 33 6 -0.000194247 0.001797076 -0.000194503 34 1 0.000970389 -0.000260269 -0.000312843 35 1 0.000271471 0.000024408 0.000600214 36 1 0.000003221 0.000568240 0.000422241 37 1 -0.000062800 0.000653255 -0.000317901 38 1 -0.000110186 0.000012514 -0.000376149 39 6 0.000164357 -0.000471534 0.001500167 40 6 0.002601466 0.000361017 0.002158131 41 6 -0.000803177 0.000892504 0.000825036 42 6 -0.001240684 0.000979290 0.000667206 43 6 -0.001151527 -0.001140958 -0.000992259 44 6 0.000744195 -0.000210158 -0.001979630 45 1 0.000449318 0.000034784 -0.001348958 46 1 0.000619156 0.000153303 0.000191533 47 1 0.000497451 -0.000456256 -0.000124083 48 1 0.000191646 -0.000445406 -0.000514617 49 1 -0.000268603 0.000486220 -0.001493379 50 6 -0.000719361 0.003136277 0.004630222 51 6 -0.002743491 -0.001150517 0.000377883 52 6 0.000383812 0.001946214 -0.001099561 53 6 -0.000065320 0.002298947 0.000055884 54 6 0.000015472 -0.002656129 -0.000891275 55 6 0.001064772 -0.001600111 -0.002373264 56 1 -0.000460070 0.000679797 0.000475882 57 1 -0.000254093 0.000232329 0.000490723 58 1 -0.000079344 -0.000417623 0.000358131 59 1 0.000158771 -0.000629485 -0.000097471 60 1 -0.000478549 -0.000509693 0.000757508 ------------------------------------------------------------------- Cartesian Forces: Max 0.004630222 RMS 0.001148445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005561467 RMS 0.000897501 Search for a local minimum. Step number 10 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -3.47D-03 DEPred=-3.08D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 7.39D-01 DXNew= 2.7129D+00 2.2156D+00 Trust test= 1.13D+00 RLast= 7.39D-01 DXMaxT set to 2.22D+00 ITU= 1 1 1 0 1 0 1 1 1 0 Eigenvalues --- 0.00078 0.00311 0.00403 0.00492 0.00569 Eigenvalues --- 0.00776 0.01098 0.01455 0.01483 0.01575 Eigenvalues --- 0.01800 0.01982 0.02129 0.02175 0.02393 Eigenvalues --- 0.02682 0.02768 0.02818 0.02832 0.02833 Eigenvalues --- 0.02835 0.02841 0.02841 0.02843 0.02843 Eigenvalues --- 0.02845 0.02851 0.02852 0.02853 0.02857 Eigenvalues --- 0.02857 0.02858 0.02859 0.02860 0.02862 Eigenvalues --- 0.02864 0.02866 0.02867 0.02868 0.02869 Eigenvalues --- 0.02871 0.02872 0.02873 0.02875 0.02878 Eigenvalues --- 0.02879 0.03250 0.03510 0.03940 0.04404 Eigenvalues --- 0.04574 0.05079 0.05281 0.05520 0.05522 Eigenvalues --- 0.05597 0.06142 0.06671 0.08601 0.09292 Eigenvalues --- 0.10541 0.11354 0.13648 0.14616 0.15618 Eigenvalues --- 0.15886 0.15964 0.15984 0.15986 0.15993 Eigenvalues --- 0.15996 0.15998 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 0.16007 Eigenvalues --- 0.16028 0.16098 0.16541 0.17139 0.18654 Eigenvalues --- 0.20590 0.21923 0.21929 0.21985 0.21997 Eigenvalues --- 0.22000 0.22000 0.22002 0.22008 0.22038 Eigenvalues --- 0.22188 0.22239 0.22637 0.23304 0.23468 Eigenvalues --- 0.23528 0.23800 0.24426 0.24606 0.24929 Eigenvalues --- 0.25040 0.25949 0.27047 0.28358 0.29020 Eigenvalues --- 0.29302 0.30234 0.31384 0.31691 0.31774 Eigenvalues --- 0.31968 0.32028 0.32039 0.32079 0.32119 Eigenvalues --- 0.32167 0.33010 0.33102 0.33150 0.33181 Eigenvalues --- 0.33208 0.33237 0.33243 0.33254 0.33263 Eigenvalues --- 0.33279 0.33289 0.33301 0.33306 0.33314 Eigenvalues --- 0.33457 0.33627 0.33658 0.33834 0.33921 Eigenvalues --- 0.35137 0.36675 0.42809 0.50066 0.50390 Eigenvalues --- 0.50429 0.50515 0.50556 0.50736 0.51024 Eigenvalues --- 0.51102 0.52152 0.53889 0.56047 0.56340 Eigenvalues --- 0.56405 0.56443 0.56510 0.56597 0.56610 Eigenvalues --- 0.56622 0.56729 0.56853 0.56930 0.56967 Eigenvalues --- 0.57051 0.57069 0.57175 0.99983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 RFO step: Lambda=-4.96247516D-03. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.26849418 RMS(Int)= 0.04526802 Iteration 2 RMS(Cart)= 0.13866213 RMS(Int)= 0.00781264 Iteration 3 RMS(Cart)= 0.02080487 RMS(Int)= 0.00102583 Iteration 4 RMS(Cart)= 0.00040922 RMS(Int)= 0.00100692 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00100692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.23134 -0.00081 -0.04770 -0.01572 -0.06560 3.16574 R2 3.92578 0.00556 0.09818 0.05200 0.14740 4.07318 R3 3.48418 -0.00170 -0.00414 -0.01241 -0.01655 3.46763 R4 3.61528 -0.00190 -0.00267 -0.00583 -0.00850 3.60678 R5 3.55878 -0.00139 -0.02516 -0.01586 -0.04102 3.51776 R6 2.74499 -0.00137 0.01708 0.00232 0.02236 2.76734 R7 2.88543 -0.00087 -0.01221 -0.00260 -0.01131 2.87412 R8 2.87160 -0.00289 -0.00271 -0.01015 -0.01286 2.85873 R9 2.07906 -0.00074 0.00204 -0.00585 -0.00381 2.07525 R10 2.80804 0.00105 -0.01033 0.00002 -0.01031 2.79773 R11 2.06323 -0.00076 -0.00397 -0.00599 -0.00996 2.05326 R12 2.30037 -0.00098 0.00073 -0.00048 0.00026 2.30063 R13 2.57532 0.00116 0.01150 0.00713 0.01863 2.59395 R14 2.72720 -0.00027 -0.00512 -0.00220 -0.00732 2.71988 R15 2.87002 -0.00044 0.00150 -0.00203 -0.00053 2.86949 R16 2.07099 -0.00095 0.00359 -0.00539 -0.00180 2.06919 R17 2.07345 -0.00090 0.00326 -0.00496 -0.00170 2.07174 R18 2.07144 -0.00084 0.00295 -0.00410 -0.00115 2.07029 R19 2.07136 -0.00088 0.00198 -0.00469 -0.00271 2.06865 R20 2.07300 -0.00090 0.00166 -0.00474 -0.00308 2.06992 R21 2.64735 0.00086 -0.00180 0.00433 0.00253 2.64988 R22 2.64208 -0.00036 0.00139 0.00019 0.00158 2.64366 R23 2.62845 0.00099 -0.00110 0.00453 0.00343 2.63188 R24 2.05693 -0.00064 0.00144 -0.00362 -0.00219 2.05474 R25 2.64013 0.00092 -0.00107 0.00453 0.00346 2.64358 R26 2.05543 -0.00046 0.00147 -0.00288 -0.00140 2.05403 R27 2.63017 0.00171 -0.00215 0.00638 0.00424 2.63441 R28 2.05554 -0.00060 0.00153 -0.00334 -0.00181 2.05373 R29 2.64139 0.00031 -0.00059 0.00290 0.00232 2.64371 R30 2.05647 -0.00074 0.00198 -0.00398 -0.00200 2.05446 R31 2.04960 0.00046 0.00207 0.00018 0.00225 2.05185 R32 2.64588 0.00108 -0.00349 0.00372 0.00026 2.64614 R33 2.65734 0.00023 -0.00119 0.00282 0.00166 2.65901 R34 2.63786 0.00023 -0.00106 0.00239 0.00133 2.63919 R35 2.04731 -0.00038 0.00301 -0.00106 0.00195 2.04926 R36 2.63141 0.00140 -0.00128 0.00545 0.00414 2.63555 R37 2.05472 -0.00071 0.00188 -0.00391 -0.00203 2.05268 R38 2.63742 0.00092 -0.00027 0.00459 0.00429 2.64171 R39 2.05569 -0.00068 0.00192 -0.00375 -0.00183 2.05386 R40 2.63365 0.00081 -0.00112 0.00436 0.00324 2.63689 R41 2.05561 -0.00065 0.00207 -0.00376 -0.00169 2.05392 R42 2.05213 -0.00038 0.00157 -0.00327 -0.00170 2.05043 R43 2.66024 0.00071 0.00266 0.00392 0.00668 2.66692 R44 2.64728 0.00013 0.00087 0.00488 0.00584 2.65312 R45 2.63162 0.00140 0.00048 0.00565 0.00614 2.63776 R46 2.05364 -0.00074 0.00078 -0.00333 -0.00256 2.05108 R47 2.63627 0.00145 -0.00215 0.00533 0.00309 2.63935 R48 2.05646 -0.00068 0.00190 -0.00372 -0.00182 2.05464 R49 2.62898 0.00160 0.00026 0.00601 0.00615 2.63513 R50 2.05576 -0.00065 0.00185 -0.00351 -0.00166 2.05410 R51 2.64222 0.00025 -0.00258 0.00241 -0.00018 2.64204 R52 2.05653 -0.00065 0.00178 -0.00376 -0.00198 2.05455 R53 2.04678 0.00085 0.00197 0.00050 0.00246 2.04924 R54 2.65343 -0.00041 -0.00184 -0.00029 -0.00213 2.65130 R55 2.64869 0.00168 0.00230 0.00729 0.00960 2.65829 R56 2.63391 0.00188 0.00073 0.00662 0.00735 2.64126 R57 2.04783 0.00071 -0.00616 0.00393 -0.00223 2.04560 R58 2.63512 0.00044 -0.00217 0.00361 0.00143 2.63655 R59 2.05575 -0.00065 0.00177 -0.00363 -0.00186 2.05389 R60 2.63167 0.00233 -0.00007 0.00834 0.00826 2.63993 R61 2.05512 -0.00055 0.00179 -0.00324 -0.00144 2.05368 R62 2.63842 -0.00050 -0.00336 0.00059 -0.00276 2.63567 R63 2.05607 -0.00059 0.00142 -0.00349 -0.00206 2.05401 R64 2.04894 -0.00084 0.00158 -0.00496 -0.00338 2.04556 A1 1.26101 -0.00073 -0.00069 -0.00051 0.00116 1.26217 A2 1.99587 -0.00040 0.04204 0.02201 0.06489 2.06076 A3 1.49217 0.00192 0.01119 0.01246 0.02997 1.52214 A4 2.39324 0.00001 -0.07789 -0.03962 -0.11898 2.27426 A5 1.76359 0.00025 -0.02281 -0.02169 -0.04173 1.72186 A6 2.67115 0.00138 0.04979 0.02748 0.07358 2.74473 A7 1.57540 0.00207 -0.03189 0.03212 0.00200 1.57740 A8 1.77887 -0.00147 -0.03520 -0.00560 -0.03853 1.74034 A9 1.87076 0.00083 0.02852 0.02527 0.05403 1.92479 A10 1.67967 -0.00263 0.03595 -0.04256 -0.00941 1.67026 A11 1.80742 0.00081 0.01184 0.00495 0.01291 1.82033 A12 1.71383 0.00167 0.02117 0.01480 0.03777 1.75160 A13 1.97517 -0.00181 -0.00914 -0.03279 -0.04157 1.93360 A14 1.85703 -0.00016 -0.02838 0.00579 -0.02505 1.83198 A15 2.14100 -0.00070 -0.00208 -0.00700 -0.01008 2.13093 A16 1.89329 0.00059 0.00961 0.01442 0.02399 1.91728 A17 1.86424 0.00048 0.00456 0.00687 0.01145 1.87569 A18 1.50001 -0.00172 -0.03164 -0.01742 -0.05099 1.44902 A19 2.09713 0.00190 -0.00982 0.00772 -0.00612 2.09101 A20 1.83515 0.00057 0.01009 0.02344 0.03555 1.87069 A21 2.14477 -0.00053 -0.00543 -0.03283 -0.03885 2.10592 A22 1.94314 0.00007 0.02015 0.00353 0.02482 1.96796 A23 1.89928 -0.00023 0.01239 0.01709 0.02901 1.92830 A24 2.22705 -0.00144 0.01669 -0.00578 0.01045 2.23751 A25 1.91834 0.00384 0.00462 0.01783 0.02198 1.94032 A26 2.13593 -0.00227 -0.02115 -0.00900 -0.03062 2.10532 A27 2.02392 -0.00161 -0.00197 -0.00593 -0.00790 2.01602 A28 1.87443 0.00026 -0.00005 0.00050 0.00046 1.87489 A29 1.90286 -0.00006 0.00207 -0.00019 0.00189 1.90475 A30 1.89953 0.00012 0.00494 0.00592 0.01086 1.91039 A31 1.95638 -0.00019 -0.00293 -0.00154 -0.00449 1.95189 A32 1.95463 -0.00003 -0.00233 -0.00066 -0.00302 1.95161 A33 1.87505 -0.00009 -0.00131 -0.00372 -0.00507 1.86998 A34 1.93410 0.00049 -0.00407 0.00408 0.00001 1.93411 A35 1.93563 -0.00007 0.00134 -0.00000 0.00134 1.93696 A36 1.92135 -0.00024 0.00407 -0.00245 0.00162 1.92297 A37 1.88770 -0.00017 0.00080 -0.00058 0.00022 1.88792 A38 1.89289 -0.00015 -0.00172 -0.00201 -0.00372 1.88916 A39 1.89092 0.00014 -0.00047 0.00088 0.00040 1.89132 A40 2.08357 0.00098 -0.00414 0.00747 0.00333 2.08690 A41 2.12377 -0.00200 0.00398 -0.01176 -0.00779 2.11598 A42 2.07170 0.00103 0.00007 0.00458 0.00466 2.07636 A43 2.10748 -0.00041 -0.00150 -0.00154 -0.00305 2.10444 A44 2.08808 0.00030 0.00130 0.00163 0.00291 2.09099 A45 2.08757 0.00011 0.00026 -0.00007 0.00018 2.08775 A46 2.09854 -0.00035 0.00184 -0.00182 0.00001 2.09855 A47 2.08934 0.00011 -0.00134 0.00048 -0.00086 2.08849 A48 2.09530 0.00025 -0.00050 0.00134 0.00083 2.09613 A49 2.08474 0.00010 0.00001 0.00091 0.00092 2.08566 A50 2.09822 -0.00012 0.00065 -0.00101 -0.00036 2.09786 A51 2.10021 0.00002 -0.00066 0.00010 -0.00056 2.09965 A52 2.09953 0.00003 -0.00090 0.00069 -0.00021 2.09933 A53 2.09603 0.00019 -0.00051 0.00134 0.00083 2.09685 A54 2.08759 -0.00021 0.00142 -0.00202 -0.00060 2.08699 A55 2.10417 -0.00040 0.00051 -0.00282 -0.00232 2.10184 A56 2.08082 -0.00005 0.00201 -0.00114 0.00085 2.08167 A57 2.09809 0.00045 -0.00241 0.00398 0.00155 2.09965 A58 2.09044 -0.00065 -0.00074 -0.01219 -0.01312 2.07732 A59 2.12135 -0.00024 -0.00547 0.00497 -0.00071 2.12064 A60 2.07117 0.00089 0.00580 0.00728 0.01298 2.08415 A61 2.10280 -0.00044 -0.00386 -0.00371 -0.00752 2.09528 A62 2.10270 0.00022 -0.00571 -0.00147 -0.00722 2.09547 A63 2.07766 0.00022 0.00954 0.00514 0.01464 2.09229 A64 2.10200 -0.00013 0.00023 -0.00079 -0.00057 2.10144 A65 2.08166 0.00000 0.00160 0.00027 0.00186 2.08353 A66 2.09948 0.00013 -0.00186 0.00051 -0.00136 2.09812 A67 2.08759 0.00022 0.00207 0.00229 0.00433 2.09192 A68 2.09900 -0.00014 -0.00125 -0.00172 -0.00296 2.09604 A69 2.09659 -0.00008 -0.00082 -0.00058 -0.00139 2.09520 A70 2.09647 -0.00007 -0.00142 -0.00003 -0.00146 2.09501 A71 2.09943 0.00007 -0.00038 0.00010 -0.00028 2.09916 A72 2.08727 0.00000 0.00179 -0.00006 0.00174 2.08901 A73 2.10627 -0.00046 -0.00293 -0.00489 -0.00777 2.09850 A74 2.09744 0.00019 -0.00086 0.00244 0.00156 2.09900 A75 2.07943 0.00027 0.00379 0.00247 0.00623 2.08566 A76 2.07019 0.00219 0.01269 0.00786 0.01944 2.08963 A77 2.17075 -0.00408 -0.00884 -0.01508 -0.02484 2.14590 A78 2.04224 0.00190 -0.00376 0.00705 0.00268 2.04492 A79 2.12583 -0.00152 0.00224 -0.00633 -0.00392 2.12191 A80 2.08944 0.00038 -0.00576 -0.00263 -0.00851 2.08093 A81 2.06673 0.00116 0.00311 0.00984 0.01286 2.07959 A82 2.09674 0.00012 -0.00123 0.00212 0.00089 2.09763 A83 2.08916 -0.00025 0.00138 -0.00270 -0.00132 2.08785 A84 2.09712 0.00013 -0.00024 0.00067 0.00043 2.09755 A85 2.07763 0.00034 0.00027 0.00198 0.00209 2.07972 A86 2.10162 -0.00004 -0.00011 0.00008 0.00000 2.10162 A87 2.10377 -0.00030 -0.00012 -0.00183 -0.00193 2.10184 A88 2.10402 -0.00036 0.00061 -0.00200 -0.00143 2.10259 A89 2.09615 0.00031 -0.00106 0.00166 0.00061 2.09676 A90 2.08297 0.00005 0.00045 0.00039 0.00085 2.08382 A91 2.11857 -0.00045 0.00169 -0.00117 0.00067 2.11924 A92 2.10278 -0.00020 -0.00285 -0.00088 -0.00384 2.09894 A93 2.06146 0.00065 0.00136 0.00214 0.00339 2.06484 A94 2.09877 -0.00014 0.04178 -0.00127 0.04038 2.13915 A95 2.11516 -0.00076 -0.04972 -0.00208 -0.05189 2.06327 A96 2.06139 0.00100 0.00362 0.00902 0.01249 2.07388 A97 2.11234 -0.00053 -0.00492 -0.00563 -0.01071 2.10163 A98 2.10238 -0.00048 0.00068 -0.00648 -0.00587 2.09651 A99 2.06821 0.00100 0.00390 0.01207 0.01590 2.08411 A100 2.09911 -0.00016 0.00226 -0.00005 0.00210 2.10121 A101 2.08599 0.00005 -0.00065 -0.00056 -0.00120 2.08479 A102 2.09803 0.00011 -0.00167 0.00057 -0.00109 2.09694 A103 2.08178 0.00024 0.00137 0.00296 0.00422 2.08600 A104 2.10035 -0.00008 -0.00097 -0.00129 -0.00225 2.09811 A105 2.10105 -0.00016 -0.00038 -0.00165 -0.00201 2.09904 A106 2.10327 -0.00017 -0.00162 -0.00139 -0.00307 2.10021 A107 2.09780 -0.00000 0.00055 -0.00006 0.00052 2.09832 A108 2.08211 0.00017 0.00106 0.00145 0.00254 2.08464 A109 2.10784 -0.00037 -0.00077 -0.00435 -0.00523 2.10261 A110 2.10221 -0.00021 -0.00341 -0.00022 -0.00368 2.09853 A111 2.07313 0.00058 0.00427 0.00458 0.00880 2.08193 D1 -0.02873 0.00056 0.01000 0.02818 0.03662 0.00789 D2 1.61808 0.00066 -0.02795 -0.00295 -0.03041 1.58767 D3 -2.90133 -0.00010 -0.06130 -0.00336 -0.05714 -2.95847 D4 -1.25513 -0.00191 0.00645 -0.05262 -0.04337 -1.29850 D5 0.02663 -0.00053 -0.00897 -0.02608 -0.03405 -0.00742 D6 2.22644 -0.00168 -0.04054 -0.07465 -0.11391 2.11253 D7 -1.91098 -0.00017 -0.02187 -0.02581 -0.04630 -1.95729 D8 -1.93254 0.00002 -0.05924 -0.05499 -0.11366 -2.04621 D9 0.26727 -0.00113 -0.09081 -0.10355 -0.19352 0.07375 D10 2.41303 0.00039 -0.07214 -0.05472 -0.12591 2.28711 D11 0.65088 -0.00022 -0.12047 -0.06887 -0.19099 0.45989 D12 2.85069 -0.00137 -0.15204 -0.11744 -0.27085 2.57984 D13 -1.28674 0.00015 -0.13338 -0.06861 -0.20324 -1.48998 D14 2.47309 -0.00127 -0.07984 -0.08596 -0.16625 2.30685 D15 -1.61028 -0.00242 -0.11141 -0.13453 -0.24610 -1.85638 D16 0.53548 -0.00091 -0.09275 -0.08570 -0.17849 0.35698 D17 -0.34897 0.00097 0.27876 0.06863 0.34922 0.00025 D18 2.76912 0.00072 0.24865 0.07168 0.32235 3.09147 D19 0.96648 0.00024 0.27276 0.06087 0.33426 1.30074 D20 -2.19862 -0.00001 0.24264 0.06392 0.30739 -1.89123 D21 -1.92722 -0.00043 0.27245 0.05252 0.32129 -1.60593 D22 1.19088 -0.00067 0.24234 0.05557 0.29442 1.48529 D23 2.60262 0.00271 0.23785 0.09366 0.33234 2.93496 D24 -0.56248 0.00246 0.20773 0.09671 0.30547 -0.25701 D25 0.87857 -0.00016 -0.27965 -0.02152 -0.30215 0.57642 D26 -2.26778 -0.00062 -0.31253 -0.06561 -0.37899 -2.64677 D27 0.28613 -0.00020 -0.17489 0.01923 -0.15388 0.13225 D28 -2.86022 -0.00065 -0.20777 -0.02485 -0.23072 -3.09094 D29 2.86761 -0.00021 -0.23453 0.00338 -0.23147 2.63614 D30 -0.27874 -0.00067 -0.26741 -0.04071 -0.30831 -0.58705 D31 -1.51178 -0.00031 -0.20164 0.01746 -0.18490 -1.69669 D32 1.62505 -0.00077 -0.23452 -0.02662 -0.26174 1.36331 D33 -0.68225 -0.00006 -0.31199 -0.10792 -0.42160 -1.10385 D34 2.32230 0.00090 -0.35211 -0.05816 -0.41204 1.91026 D35 -1.79401 -0.00140 -0.31331 -0.16653 -0.47705 -2.27107 D36 1.21053 -0.00045 -0.35343 -0.11677 -0.46749 0.74304 D37 2.71499 -0.00238 -0.28171 -0.15569 -0.43728 2.27771 D38 -0.56365 -0.00143 -0.32183 -0.10593 -0.42772 -0.99137 D39 0.89014 -0.00006 -0.26179 -0.13980 -0.40264 0.48750 D40 -2.38849 0.00089 -0.30191 -0.09004 -0.39308 -2.78157 D41 0.03761 -0.00067 -0.01168 -0.03630 -0.04845 -0.01084 D42 -2.24717 0.00003 -0.01865 -0.01955 -0.03823 -2.28540 D43 1.99406 0.00054 -0.00093 -0.01360 -0.01581 1.97825 D44 -0.03017 0.00059 0.01080 0.02965 0.03839 0.00822 D45 -2.18799 -0.00033 0.04847 0.04412 0.09070 -2.09729 D46 1.79694 0.00055 0.01028 0.04822 0.05694 1.85388 D47 2.14052 -0.00078 0.01580 -0.00551 0.00951 2.15004 D48 -0.01730 -0.00171 0.05346 0.00895 0.06182 0.04452 D49 -2.31555 -0.00083 0.01528 0.01305 0.02806 -2.28749 D50 -1.95734 -0.00008 0.03045 0.01326 0.04244 -1.91490 D51 2.16802 -0.00101 0.06812 0.02773 0.09474 2.26277 D52 -0.13023 -0.00013 0.02993 0.03182 0.06098 -0.06925 D53 -3.10905 0.00025 -0.04505 -0.02699 -0.07062 3.10352 D54 -0.06649 0.00042 -0.04615 -0.02323 -0.06797 -0.13446 D55 1.12690 0.00011 -0.06522 -0.01169 -0.07792 1.04898 D56 -2.11372 0.00028 -0.06632 -0.00794 -0.07527 -2.18899 D57 -1.07134 -0.00064 -0.08201 -0.03374 -0.11615 -1.18749 D58 1.97123 -0.00047 -0.08312 -0.02999 -0.11351 1.85772 D59 -1.42757 0.00045 0.20593 0.10199 0.30859 -1.11899 D60 1.64906 0.00275 0.20761 0.15492 0.36355 2.01261 D61 0.42521 -0.00082 0.14754 0.05755 0.20438 0.62959 D62 -2.78135 0.00148 0.14923 0.11049 0.25934 -2.52200 D63 2.74116 -0.00156 0.18839 0.04878 0.23668 2.97784 D64 -0.46540 0.00074 0.19007 0.10171 0.29165 -0.17375 D65 -3.06209 -0.00147 0.01860 -0.04089 -0.02173 -3.08382 D66 0.01856 0.00070 0.02181 0.00884 0.03008 0.04865 D67 -3.05962 0.00010 -0.03535 -0.00851 -0.04385 -3.10347 D68 -0.93617 -0.00001 -0.03770 -0.01018 -0.04790 -0.98406 D69 1.10414 -0.00008 -0.03536 -0.01142 -0.04678 1.05735 D70 -1.02389 -0.00018 0.01604 -0.00839 0.00765 -1.01624 D71 1.07291 -0.00011 0.01523 -0.00641 0.00882 1.08173 D72 -3.11782 -0.00014 0.01814 -0.00691 0.01124 -3.10659 D73 -3.11353 -0.00015 0.01525 -0.00757 0.00769 -3.10584 D74 -1.01673 -0.00009 0.01445 -0.00559 0.00886 -1.00787 D75 1.07572 -0.00012 0.01735 -0.00609 0.01128 1.08700 D76 1.06063 0.00012 0.02071 -0.00119 0.01951 1.08014 D77 -3.12577 0.00018 0.01990 0.00079 0.02068 -3.10509 D78 -1.03331 0.00016 0.02281 0.00029 0.02310 -1.01021 D79 3.06601 -0.00003 -0.00375 0.00240 -0.00134 3.06467 D80 -0.08680 0.00005 0.00119 0.00482 0.00602 -0.08077 D81 0.02048 -0.00001 -0.00291 -0.00030 -0.00322 0.01726 D82 -3.13233 0.00006 0.00203 0.00212 0.00415 -3.12818 D83 -3.06615 -0.00013 0.00138 -0.00357 -0.00218 -3.06833 D84 0.05941 -0.00008 0.00829 -0.00239 0.00591 0.06532 D85 -0.02293 0.00003 0.00005 0.00033 0.00038 -0.02255 D86 3.10263 0.00008 0.00696 0.00151 0.00847 3.11110 D87 -0.00638 -0.00000 0.00400 0.00029 0.00429 -0.00209 D88 3.13239 0.00002 0.00032 0.00022 0.00054 3.13292 D89 -3.13676 -0.00008 -0.00095 -0.00214 -0.00308 -3.13984 D90 0.00200 -0.00005 -0.00463 -0.00221 -0.00683 -0.00483 D91 -0.00558 0.00002 -0.00220 -0.00019 -0.00240 -0.00798 D92 -3.14066 -0.00001 -0.00316 -0.00068 -0.00385 3.13867 D93 3.13885 -0.00000 0.00150 -0.00012 0.00138 3.14023 D94 0.00377 -0.00003 0.00053 -0.00061 -0.00008 0.00369 D95 0.00310 0.00000 -0.00063 0.00021 -0.00043 0.00268 D96 -3.12894 -0.00004 -0.00245 -0.00070 -0.00315 -3.13209 D97 3.13818 0.00003 0.00034 0.00069 0.00103 3.13921 D98 0.00613 -0.00001 -0.00148 -0.00022 -0.00169 0.00443 D99 0.01137 -0.00003 0.00170 -0.00032 0.00138 0.01275 D100 -3.11403 -0.00008 -0.00534 -0.00145 -0.00678 -3.12081 D101 -3.13972 0.00001 0.00349 0.00061 0.00410 -3.13562 D102 0.01806 -0.00004 -0.00354 -0.00053 -0.00407 0.01400 D103 3.12309 -0.00031 -0.02072 -0.00954 -0.03031 3.09278 D104 -0.02753 -0.00028 -0.02488 -0.01455 -0.03944 -0.06697 D105 0.00432 -0.00005 0.00858 -0.01248 -0.00384 0.00049 D106 3.13689 -0.00003 0.00442 -0.01749 -0.01296 3.12392 D107 -3.12975 0.00038 0.01592 0.01296 0.02907 -3.10068 D108 0.00162 0.00067 0.01708 0.01546 0.03270 0.03432 D109 -0.01141 0.00011 -0.01390 0.01572 0.00175 -0.00965 D110 3.11997 0.00041 -0.01274 0.01822 0.00538 3.12535 D111 0.00580 -0.00006 0.00167 0.00152 0.00316 0.00896 D112 3.13796 -0.00003 -0.00212 -0.00074 -0.00291 3.13506 D113 -3.12690 -0.00008 0.00583 0.00649 0.01239 -3.11451 D114 0.00527 -0.00005 0.00204 0.00423 0.00632 0.01159 D115 -0.00891 0.00011 -0.00680 0.00649 -0.00032 -0.00924 D116 3.13015 0.00011 -0.00687 0.00126 -0.00562 3.12454 D117 -3.14098 0.00008 -0.00298 0.00878 0.00578 -3.13520 D118 -0.00192 0.00008 -0.00306 0.00354 0.00049 -0.00143 D119 0.00184 -0.00005 0.00148 -0.00329 -0.00181 0.00003 D120 -3.13533 -0.00010 0.00369 -0.00622 -0.00251 -3.13784 D121 -3.13723 -0.00005 0.00156 0.00193 0.00348 -3.13375 D122 0.00878 -0.00010 0.00377 -0.00099 0.00279 0.01157 D123 0.00840 -0.00007 0.00896 -0.00798 0.00102 0.00942 D124 -3.12307 -0.00036 0.00784 -0.01045 -0.00256 -3.12563 D125 -3.13758 -0.00002 0.00676 -0.00507 0.00170 -3.13588 D126 0.01413 -0.00031 0.00565 -0.00754 -0.00187 0.01225 D127 3.08435 0.00011 -0.03608 -0.00975 -0.04691 3.03744 D128 -0.11023 0.00051 -0.04557 0.01051 -0.03600 -0.14623 D129 -0.05284 0.00055 -0.00567 0.03115 0.02563 -0.02721 D130 3.03577 0.00095 -0.01515 0.05141 0.03654 3.07231 D131 -3.09232 -0.00013 0.03506 0.00836 0.04242 -3.04990 D132 0.07932 -0.00034 0.02752 0.00493 0.03169 0.11101 D133 0.04458 -0.00058 0.00255 -0.03508 -0.03253 0.01205 D134 -3.06696 -0.00079 -0.00498 -0.03850 -0.04326 -3.11022 D135 0.02187 -0.00014 0.00567 -0.00674 -0.00126 0.02061 D136 -3.13904 -0.00004 0.00012 -0.00106 -0.00093 -3.13997 D137 -3.06740 -0.00051 0.01528 -0.02638 -0.01154 -3.07894 D138 0.05488 -0.00041 0.00972 -0.02071 -0.01121 0.04366 D139 0.01903 -0.00031 -0.00224 -0.01486 -0.01701 0.00202 D140 3.14131 -0.00007 -0.00030 -0.00096 -0.00116 3.14015 D141 -3.10316 -0.00041 0.00333 -0.02052 -0.01732 -3.12048 D142 0.01912 -0.00017 0.00527 -0.00663 -0.00146 0.01766 D143 -0.02704 0.00025 -0.00081 0.01078 0.01008 -0.01696 D144 3.10444 0.00034 -0.00100 0.01614 0.01505 3.11950 D145 3.13389 0.00001 -0.00275 -0.00315 -0.00580 3.12809 D146 -0.01781 0.00010 -0.00294 0.00221 -0.00083 -0.01864 D147 -0.00564 0.00024 0.00050 0.01509 0.01542 0.00978 D148 3.10659 0.00043 0.00779 0.01839 0.02582 3.13241 D149 -3.13720 0.00015 0.00071 0.00976 0.01048 -3.12672 D150 -0.02496 0.00033 0.00799 0.01306 0.02088 -0.00408 D151 3.02969 0.00036 -0.05236 0.01984 -0.03273 2.99696 D152 -0.13622 0.00042 -0.07346 0.01846 -0.05505 -0.19127 D153 0.02098 -0.00043 -0.00975 -0.02758 -0.03739 -0.01641 D154 3.13826 -0.00038 -0.03085 -0.02896 -0.05971 3.07855 D155 -3.04667 -0.00058 0.03568 -0.02651 0.00898 -3.03769 D156 0.09155 -0.00040 0.05136 -0.02211 0.02899 0.12054 D157 -0.03927 0.00027 -0.00107 0.02146 0.02056 -0.01871 D158 3.09895 0.00045 0.01461 0.02586 0.04057 3.13952 D159 0.00608 0.00027 0.00989 0.01414 0.02392 0.03000 D160 3.13676 0.00018 0.00125 0.00976 0.01091 -3.13552 D161 -3.11166 0.00024 0.03061 0.01574 0.04638 -3.06529 D162 0.01902 0.00014 0.02197 0.01136 0.03336 0.05238 D163 -0.01526 0.00006 0.00097 0.00611 0.00705 -0.00820 D164 3.12905 -0.00009 -0.00316 -0.00175 -0.00493 3.12412 D165 3.13732 0.00016 0.00966 0.01053 0.02016 -3.12571 D166 -0.00156 0.00001 0.00554 0.00267 0.00817 0.00662 D167 -0.00302 -0.00023 -0.01173 -0.01221 -0.02396 -0.02697 D168 -3.13914 -0.00020 -0.01138 -0.01166 -0.02306 3.12098 D169 3.13586 -0.00008 -0.00760 -0.00434 -0.01197 3.12390 D170 -0.00026 -0.00005 -0.00725 -0.00379 -0.01107 -0.01133 D171 0.03087 0.00004 0.01176 -0.00202 0.00975 0.04062 D172 -3.10741 -0.00014 -0.00362 -0.00634 -0.01004 -3.11745 D173 -3.11614 0.00001 0.01141 -0.00258 0.00886 -3.10729 D174 0.02876 -0.00017 -0.00397 -0.00689 -0.01093 0.01783 Item Value Threshold Converged? Maximum Force 0.005561 0.000450 NO RMS Force 0.000898 0.000300 NO Maximum Displacement 1.814205 0.001800 NO RMS Displacement 0.391069 0.001200 NO Predicted change in Energy=-7.624791D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.830003 0.196458 -0.177305 2 8 0 -0.054719 1.453958 -0.967270 3 6 0 1.161339 0.844923 -1.510214 4 6 0 0.998501 -0.582580 -1.011307 5 6 0 2.012625 -1.191485 -0.121002 6 8 0 2.657326 -0.656595 0.762410 7 8 0 2.170492 -2.528123 -0.390575 8 6 0 3.083025 -3.230963 0.472489 9 6 0 3.159375 -4.665835 -0.018490 10 1 0 2.168069 -5.132221 -0.013742 11 1 0 3.552738 -4.710455 -1.039079 12 1 0 3.817606 -5.252906 0.631034 13 1 0 4.059753 -2.737065 0.440527 14 1 0 2.725238 -3.172816 1.507151 15 1 0 0.721463 -1.274944 -1.801531 16 6 0 2.376681 1.680352 -1.173330 17 6 0 3.649023 1.240899 -1.566201 18 6 0 4.771650 2.035832 -1.348286 19 6 0 4.641044 3.286502 -0.735297 20 6 0 3.377672 3.735033 -0.353009 21 6 0 2.248915 2.939598 -0.577444 22 1 0 1.262541 3.296777 -0.297375 23 1 0 3.263063 4.709051 0.116145 24 1 0 5.517838 3.905122 -0.563105 25 1 0 5.751865 1.677060 -1.651455 26 1 0 3.762329 0.269796 -2.042010 27 1 0 1.031739 0.876069 -2.600268 28 6 0 -0.457251 -0.067272 1.599967 29 6 0 0.455397 0.783105 2.236129 30 6 0 0.711024 0.638912 3.601543 31 6 0 0.069857 -0.356612 4.338397 32 6 0 -0.842760 -1.208954 3.710018 33 6 0 -1.111058 -1.063380 2.348430 34 1 0 -1.832048 -1.720035 1.872736 35 1 0 -1.348876 -1.984819 4.278526 36 1 0 0.284444 -0.474518 5.397316 37 1 0 1.425622 1.300559 4.082663 38 1 0 0.977464 1.543715 1.666138 39 6 0 -2.342263 1.350412 -0.021403 40 6 0 -2.612674 2.290895 -1.038292 41 6 0 -3.772222 3.067856 -1.025758 42 6 0 -4.688540 2.945064 0.021150 43 6 0 -4.427531 2.040666 1.049954 44 6 0 -3.273686 1.251556 1.024453 45 1 0 -3.101166 0.566168 1.846905 46 1 0 -5.119742 1.947033 1.883094 47 1 0 -5.592048 3.549217 0.035331 48 1 0 -3.949414 3.781891 -1.826329 49 1 0 -1.883860 2.441469 -1.828367 50 6 0 -1.774531 -1.254737 -0.860788 51 6 0 -2.954325 -1.104948 -1.605156 52 6 0 -3.533536 -2.205878 -2.242348 53 6 0 -2.965210 -3.473843 -2.116407 54 6 0 -1.804821 -3.635546 -1.355532 55 6 0 -1.199010 -2.533706 -0.752020 56 1 0 -0.287880 -2.675022 -0.184925 57 1 0 -1.363184 -4.621243 -1.233949 58 1 0 -3.427106 -4.330629 -2.599747 59 1 0 -4.444475 -2.070914 -2.819635 60 1 0 -3.447001 -0.142344 -1.654470 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1481174 0.1144726 0.0935704 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3621.8808843601 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.55D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93710/Gau-95540.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.994303 -0.015142 0.009158 -0.105108 Ang= -12.24 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.33152983 A.U. after 16 cycles NFock= 16 Conv=0.28D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T 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 15 -0.006018067 0.003082290 -0.000343688 2 8 0.005725097 -0.002462247 -0.002035024 3 6 -0.003624665 0.001196496 0.001893511 4 6 -0.003216644 -0.003884272 0.000554678 5 6 0.005625663 -0.003249433 -0.000022752 6 8 -0.003574100 0.001447062 0.003689808 7 8 -0.002750970 0.003009878 -0.000879737 8 6 0.000955801 -0.000978583 -0.001011117 9 6 -0.000469506 0.000540858 -0.000199829 10 1 0.000196519 -0.000198857 -0.000140890 11 1 0.000051358 0.000193579 0.000055897 12 1 0.000112037 -0.000290433 0.000128298 13 1 -0.000155353 0.000112502 0.000024234 14 1 -0.000115224 0.000528278 0.000468187 15 1 0.002351325 -0.000162397 0.001486370 16 6 0.001257499 -0.001176548 0.000631163 17 6 -0.000784699 -0.000506752 0.000991410 18 6 -0.000558018 -0.000585670 0.000333970 19 6 0.000355145 0.000698576 -0.000548553 20 6 0.000092406 0.000814034 -0.000810549 21 6 0.000398170 -0.001055765 0.000165849 22 1 0.000818668 -0.000248287 0.000006169 23 1 0.000028570 0.000041694 -0.000024875 24 1 0.000072129 -0.000018476 -0.000031282 25 1 0.000023789 -0.000042864 0.000109263 26 1 -0.000049485 0.000110101 -0.000138070 27 1 0.001609765 -0.000083445 -0.001304470 28 6 -0.002336613 0.000912754 -0.001793200 29 6 -0.000429183 -0.000818911 -0.000934036 30 6 0.000907796 0.001032925 0.000843113 31 6 -0.000031020 0.001010606 -0.001043524 32 6 0.000356213 -0.001345769 0.001377372 33 6 0.001560386 -0.000475534 0.001980068 34 1 0.000560732 0.000305350 -0.000367697 35 1 -0.000053159 0.000032428 0.000092202 36 1 -0.000354174 0.000097698 0.000156135 37 1 0.000073725 -0.000111058 -0.000047181 38 1 -0.000095401 -0.000493134 0.000080454 39 6 -0.002066509 0.000383400 0.004353484 40 6 0.000288989 -0.001691205 0.000750542 41 6 -0.001085980 -0.001470544 -0.000877082 42 6 0.001024758 0.000600077 -0.000210044 43 6 0.000442401 -0.000344758 -0.000278895 44 6 0.001310310 -0.000040921 0.000166342 45 1 0.000624933 -0.000195098 -0.001097636 46 1 -0.000013878 0.000207488 -0.000092687 47 1 -0.000093572 -0.000338965 0.000108114 48 1 0.000045946 0.000029090 -0.000020022 49 1 -0.001375537 0.001934721 -0.001872699 50 6 0.005644471 0.001530082 0.000565780 51 6 -0.001531298 -0.001996238 -0.002792233 52 6 -0.000365786 -0.000104682 -0.002176549 53 6 -0.001478606 0.000342965 0.001762248 54 6 -0.000356256 -0.002819229 -0.000665695 55 6 -0.004224648 0.005312054 -0.004101393 56 1 0.001985134 0.000146160 0.000333225 57 1 0.000243225 0.000307942 0.000190372 58 1 0.000332186 0.000041393 0.000190285 59 1 0.000189283 -0.000002863 0.000150222 60 1 0.001943926 0.001190458 0.002222642 ------------------------------------------------------------------- Cartesian Forces: Max 0.006018067 RMS 0.001607785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008809121 RMS 0.001325159 Search for a local minimum. Step number 11 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -4.69D-03 DEPred=-7.62D-03 R= 6.15D-01 TightC=F SS= 1.41D+00 RLast= 1.98D+00 DXNew= 3.7261D+00 5.9433D+00 Trust test= 6.15D-01 RLast= 1.98D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00214 0.00311 0.00425 0.00496 0.00550 Eigenvalues --- 0.00774 0.00944 0.01411 0.01479 0.01533 Eigenvalues --- 0.01809 0.02000 0.02164 0.02175 0.02364 Eigenvalues --- 0.02570 0.02807 0.02821 0.02832 0.02834 Eigenvalues --- 0.02840 0.02841 0.02842 0.02843 0.02845 Eigenvalues --- 0.02849 0.02850 0.02852 0.02854 0.02857 Eigenvalues --- 0.02858 0.02858 0.02860 0.02861 0.02864 Eigenvalues --- 0.02866 0.02867 0.02868 0.02869 0.02871 Eigenvalues --- 0.02871 0.02873 0.02875 0.02877 0.02878 Eigenvalues --- 0.02914 0.03192 0.03784 0.03846 0.04360 Eigenvalues --- 0.04613 0.05264 0.05509 0.05567 0.05588 Eigenvalues --- 0.05678 0.06247 0.06799 0.08708 0.09108 Eigenvalues --- 0.10515 0.11320 0.13650 0.14315 0.15741 Eigenvalues --- 0.15933 0.15980 0.15983 0.15987 0.15994 Eigenvalues --- 0.15996 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16035 0.16080 0.16631 0.17416 0.18525 Eigenvalues --- 0.20296 0.21886 0.21926 0.21982 0.21997 Eigenvalues --- 0.22000 0.22001 0.22003 0.22008 0.22030 Eigenvalues --- 0.22159 0.22393 0.22632 0.23285 0.23498 Eigenvalues --- 0.23611 0.23882 0.24339 0.24625 0.25025 Eigenvalues --- 0.25332 0.26033 0.27041 0.28685 0.29039 Eigenvalues --- 0.29211 0.30148 0.31348 0.31563 0.31719 Eigenvalues --- 0.31815 0.32026 0.32038 0.32040 0.32117 Eigenvalues --- 0.32129 0.32976 0.33106 0.33157 0.33180 Eigenvalues --- 0.33207 0.33237 0.33244 0.33254 0.33264 Eigenvalues --- 0.33278 0.33289 0.33300 0.33306 0.33314 Eigenvalues --- 0.33456 0.33612 0.33655 0.33877 0.34147 Eigenvalues --- 0.35033 0.36884 0.42807 0.50136 0.50405 Eigenvalues --- 0.50450 0.50540 0.50620 0.50703 0.50988 Eigenvalues --- 0.51077 0.52122 0.53906 0.56051 0.56308 Eigenvalues --- 0.56396 0.56406 0.56513 0.56601 0.56611 Eigenvalues --- 0.56623 0.56733 0.56817 0.56925 0.56963 Eigenvalues --- 0.57056 0.57067 0.57116 0.99968 RFO step: Lambda=-3.41423088D-03 EMin= 2.14089450D-03 Quartic linear search produced a step of -0.18176. Iteration 1 RMS(Cart)= 0.08427876 RMS(Int)= 0.00151349 Iteration 2 RMS(Cart)= 0.00384389 RMS(Int)= 0.00016308 Iteration 3 RMS(Cart)= 0.00000490 RMS(Int)= 0.00016307 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16574 0.00190 0.01192 -0.00265 0.00959 3.17533 R2 4.07318 0.00053 -0.02679 0.02040 -0.00605 4.06712 R3 3.46763 -0.00033 0.00301 -0.00367 -0.00066 3.46697 R4 3.60678 0.00089 0.00154 0.00203 0.00357 3.61035 R5 3.51776 0.00599 0.00746 0.01700 0.02446 3.54222 R6 2.76734 -0.00155 -0.00406 -0.00355 -0.00798 2.75936 R7 2.87412 -0.00139 0.00206 -0.00348 -0.00191 2.87221 R8 2.85873 0.00240 0.00234 0.00055 0.00289 2.86162 R9 2.07525 -0.00001 0.00069 0.00017 0.00087 2.07611 R10 2.79773 -0.00192 0.00187 -0.00234 -0.00047 2.79726 R11 2.05326 0.00031 0.00181 0.00014 0.00195 2.05521 R12 2.30063 -0.00029 -0.00005 -0.00119 -0.00124 2.29939 R13 2.59395 0.00084 -0.00339 0.00363 0.00025 2.59420 R14 2.71988 0.00067 0.00133 -0.00015 0.00119 2.72106 R15 2.86949 0.00016 0.00010 0.00015 0.00024 2.86973 R16 2.06919 -0.00014 0.00033 -0.00014 0.00018 2.06937 R17 2.07174 -0.00040 0.00031 -0.00083 -0.00052 2.07122 R18 2.07029 -0.00015 0.00021 -0.00039 -0.00019 2.07010 R19 2.06865 0.00016 0.00049 0.00002 0.00052 2.06916 R20 2.06992 0.00017 0.00056 -0.00003 0.00053 2.07045 R21 2.64988 -0.00041 -0.00046 -0.00093 -0.00139 2.64849 R22 2.64366 -0.00058 -0.00029 -0.00097 -0.00126 2.64240 R23 2.63188 -0.00019 -0.00062 -0.00024 -0.00086 2.63102 R24 2.05474 0.00010 0.00040 -0.00032 0.00008 2.05482 R25 2.64358 -0.00140 -0.00063 -0.00155 -0.00217 2.64141 R26 2.05403 0.00003 0.00025 0.00003 0.00028 2.05431 R27 2.63441 -0.00041 -0.00077 -0.00037 -0.00114 2.63327 R28 2.05373 0.00002 0.00033 -0.00011 0.00022 2.05395 R29 2.64371 -0.00105 -0.00042 -0.00169 -0.00211 2.64160 R30 2.05446 -0.00005 0.00036 -0.00021 0.00015 2.05461 R31 2.05185 -0.00085 -0.00041 -0.00027 -0.00068 2.05117 R32 2.64614 0.00046 -0.00005 0.00015 0.00010 2.64624 R33 2.65901 -0.00258 -0.00030 -0.00337 -0.00367 2.65533 R34 2.63919 -0.00147 -0.00024 -0.00215 -0.00239 2.63680 R35 2.04926 0.00005 -0.00035 0.00091 0.00056 2.04982 R36 2.63555 -0.00018 -0.00075 -0.00013 -0.00088 2.63467 R37 2.05268 0.00008 0.00037 0.00007 0.00044 2.05313 R38 2.64171 -0.00154 -0.00078 -0.00192 -0.00270 2.63901 R39 2.05386 -0.00006 0.00033 -0.00024 0.00009 2.05396 R40 2.63689 -0.00000 -0.00059 0.00000 -0.00058 2.63631 R41 2.05392 -0.00007 0.00031 -0.00016 0.00015 2.05407 R42 2.05043 0.00040 0.00031 0.00001 0.00032 2.05075 R43 2.66692 -0.00150 -0.00121 -0.00123 -0.00245 2.66447 R44 2.65312 -0.00133 -0.00106 -0.00192 -0.00300 2.65012 R45 2.63776 0.00008 -0.00112 0.00078 -0.00034 2.63742 R46 2.05108 -0.00188 0.00046 -0.00496 -0.00449 2.04659 R47 2.63935 -0.00074 -0.00056 -0.00095 -0.00150 2.63786 R48 2.05464 -0.00000 0.00033 -0.00010 0.00023 2.05487 R49 2.63513 -0.00070 -0.00112 -0.00027 -0.00138 2.63376 R50 2.05410 -0.00000 0.00030 -0.00012 0.00018 2.05428 R51 2.64204 -0.00127 0.00003 -0.00242 -0.00239 2.63965 R52 2.05455 0.00002 0.00036 -0.00008 0.00028 2.05483 R53 2.04924 0.00104 -0.00045 0.00305 0.00260 2.05184 R54 2.65130 -0.00015 0.00039 -0.00115 -0.00067 2.65063 R55 2.65829 0.00134 -0.00174 0.00338 0.00172 2.66000 R56 2.64126 0.00006 -0.00134 0.00117 -0.00015 2.64110 R57 2.04560 0.00038 0.00041 -0.00045 -0.00004 2.04556 R58 2.63655 -0.00219 -0.00026 -0.00359 -0.00394 2.63262 R59 2.05389 -0.00007 0.00034 -0.00021 0.00013 2.05402 R60 2.63993 0.00001 -0.00150 0.00109 -0.00050 2.63943 R61 2.05368 -0.00002 0.00026 -0.00007 0.00020 2.05387 R62 2.63567 -0.00172 0.00050 -0.00350 -0.00300 2.63266 R63 2.05401 -0.00003 0.00038 -0.00017 0.00020 2.05421 R64 2.04556 0.00074 0.00061 0.00043 0.00104 2.04660 A1 1.26217 -0.00215 -0.00021 -0.00773 -0.00824 1.25393 A2 2.06076 -0.00123 -0.01179 0.00313 -0.00884 2.05192 A3 1.52214 0.00420 -0.00545 0.01252 0.00654 1.52869 A4 2.27426 0.00149 0.02163 -0.01046 0.01130 2.28556 A5 1.72186 -0.00080 0.00759 -0.01601 -0.00879 1.71307 A6 2.74473 0.00235 -0.01337 0.02261 0.00910 2.75383 A7 1.57740 0.00294 -0.00036 0.02319 0.02220 1.59960 A8 1.74034 -0.00142 0.00700 -0.02230 -0.01560 1.72474 A9 1.92479 -0.00031 -0.00982 0.00846 -0.00132 1.92346 A10 1.67026 -0.00286 0.00171 0.00047 0.00221 1.67247 A11 1.82033 0.00192 -0.00235 0.00979 0.00796 1.82829 A12 1.75160 -0.00145 -0.00687 -0.00169 -0.00883 1.74276 A13 1.93360 0.00138 0.00756 -0.00517 0.00232 1.93592 A14 1.83198 0.00123 0.00455 0.00496 0.00986 1.84184 A15 2.13093 -0.00085 0.00183 -0.00363 -0.00160 2.12932 A16 1.91728 -0.00024 -0.00436 0.00334 -0.00104 1.91623 A17 1.87569 0.00023 -0.00208 0.00304 0.00094 1.87663 A18 1.44902 0.00168 0.00927 -0.00064 0.00890 1.45791 A19 2.09101 -0.00089 0.00111 -0.00563 -0.00385 2.08715 A20 1.87069 0.00023 -0.00646 0.01741 0.01075 1.88144 A21 2.10592 -0.00158 0.00706 -0.01089 -0.00371 2.10221 A22 1.96796 -0.00019 -0.00451 -0.00520 -0.00998 1.95798 A23 1.92830 0.00090 -0.00527 0.00579 0.00048 1.92878 A24 2.23751 -0.00539 -0.00190 -0.01117 -0.01302 2.22448 A25 1.94032 -0.00144 -0.00400 0.00141 -0.00254 1.93778 A26 2.10532 0.00681 0.00556 0.00972 0.01534 2.12065 A27 2.01602 0.00058 0.00144 -0.00096 0.00048 2.01650 A28 1.87489 0.00049 -0.00008 0.00225 0.00216 1.87705 A29 1.90475 -0.00031 -0.00034 -0.00058 -0.00092 1.90383 A30 1.91039 -0.00047 -0.00197 -0.00152 -0.00350 1.90689 A31 1.95189 0.00008 0.00082 -0.00039 0.00043 1.95232 A32 1.95161 0.00014 0.00055 0.00055 0.00110 1.95272 A33 1.86998 0.00003 0.00092 -0.00039 0.00053 1.87051 A34 1.93411 0.00035 -0.00000 0.00187 0.00187 1.93598 A35 1.93696 0.00003 -0.00024 0.00010 -0.00014 1.93682 A36 1.92297 -0.00040 -0.00029 -0.00175 -0.00205 1.92093 A37 1.88792 -0.00010 -0.00004 0.00024 0.00020 1.88812 A38 1.88916 0.00002 0.00068 -0.00071 -0.00003 1.88913 A39 1.89132 0.00010 -0.00007 0.00023 0.00016 1.89147 A40 2.08690 -0.00023 -0.00060 0.00115 0.00054 2.08744 A41 2.11598 0.00105 0.00142 -0.00048 0.00094 2.11692 A42 2.07636 -0.00080 -0.00085 -0.00070 -0.00155 2.07481 A43 2.10444 0.00060 0.00055 0.00060 0.00115 2.10559 A44 2.09099 -0.00045 -0.00053 -0.00047 -0.00100 2.08999 A45 2.08775 -0.00015 -0.00003 -0.00012 -0.00015 2.08760 A46 2.09855 -0.00023 -0.00000 -0.00037 -0.00037 2.09818 A47 2.08849 0.00022 0.00016 0.00021 0.00036 2.08885 A48 2.09613 0.00001 -0.00015 0.00016 0.00001 2.09615 A49 2.08566 -0.00014 -0.00017 -0.00015 -0.00032 2.08534 A50 2.09786 -0.00000 0.00007 -0.00005 0.00002 2.09788 A51 2.09965 0.00015 0.00010 0.00021 0.00031 2.09996 A52 2.09933 0.00031 0.00004 0.00025 0.00028 2.09961 A53 2.09685 -0.00014 -0.00015 0.00001 -0.00014 2.09671 A54 2.08699 -0.00017 0.00011 -0.00025 -0.00014 2.08685 A55 2.10184 0.00026 0.00042 0.00037 0.00079 2.10264 A56 2.08167 -0.00010 -0.00015 -0.00029 -0.00044 2.08122 A57 2.09965 -0.00016 -0.00028 -0.00007 -0.00035 2.09929 A58 2.07732 -0.00036 0.00239 -0.00385 -0.00145 2.07587 A59 2.12064 0.00053 0.00013 0.00325 0.00340 2.12403 A60 2.08415 -0.00015 -0.00236 0.00075 -0.00162 2.08253 A61 2.09528 0.00034 0.00137 0.00063 0.00199 2.09727 A62 2.09547 0.00034 0.00131 -0.00033 0.00099 2.09646 A63 2.09229 -0.00069 -0.00266 -0.00033 -0.00298 2.08931 A64 2.10144 -0.00028 0.00010 -0.00090 -0.00080 2.10064 A65 2.08353 0.00021 -0.00034 0.00118 0.00085 2.08437 A66 2.09812 0.00007 0.00025 -0.00025 -0.00000 2.09811 A67 2.09192 -0.00030 -0.00079 -0.00036 -0.00115 2.09076 A68 2.09604 0.00015 0.00054 0.00002 0.00057 2.09660 A69 2.09520 0.00015 0.00025 0.00034 0.00059 2.09580 A70 2.09501 0.00052 0.00027 0.00149 0.00175 2.09676 A71 2.09916 -0.00023 0.00005 -0.00094 -0.00089 2.09827 A72 2.08901 -0.00028 -0.00032 -0.00055 -0.00086 2.08815 A73 2.09850 -0.00013 0.00141 -0.00151 -0.00011 2.09839 A74 2.09900 0.00001 -0.00028 0.00045 0.00017 2.09917 A75 2.08566 0.00012 -0.00113 0.00109 -0.00004 2.08563 A76 2.08963 0.00801 -0.00353 0.02738 0.02400 2.11364 A77 2.14590 -0.00881 0.00452 -0.03079 -0.02618 2.11973 A78 2.04492 0.00079 -0.00049 0.00347 0.00308 2.04801 A79 2.12191 -0.00133 0.00071 -0.00528 -0.00461 2.11730 A80 2.08093 0.00116 0.00155 0.00399 0.00550 2.08643 A81 2.07959 0.00019 -0.00234 0.00199 -0.00039 2.07920 A82 2.09763 0.00066 -0.00016 0.00265 0.00249 2.10012 A83 2.08785 -0.00038 0.00024 -0.00164 -0.00141 2.08643 A84 2.09755 -0.00028 -0.00008 -0.00088 -0.00097 2.09658 A85 2.07972 0.00001 -0.00038 0.00074 0.00039 2.08011 A86 2.10162 0.00010 -0.00000 0.00024 0.00024 2.10186 A87 2.10184 -0.00011 0.00035 -0.00098 -0.00063 2.10121 A88 2.10259 -0.00071 0.00026 -0.00247 -0.00221 2.10038 A89 2.09676 0.00030 -0.00011 0.00125 0.00114 2.09790 A90 2.08382 0.00040 -0.00015 0.00122 0.00107 2.08489 A91 2.11924 0.00058 -0.00012 0.00120 0.00106 2.12030 A92 2.09894 -0.00084 0.00070 -0.00368 -0.00298 2.09597 A93 2.06484 0.00026 -0.00062 0.00262 0.00201 2.06685 A94 2.13915 -0.00453 -0.00734 -0.00272 -0.01078 2.12836 A95 2.06327 0.00762 0.00943 0.01648 0.02527 2.08855 A96 2.07388 -0.00289 -0.00227 -0.00691 -0.00944 2.06444 A97 2.10163 0.00146 0.00195 0.00346 0.00557 2.10720 A98 2.09651 -0.00041 0.00107 -0.00127 -0.00039 2.09613 A99 2.08411 -0.00101 -0.00289 -0.00141 -0.00448 2.07963 A100 2.10121 0.00004 -0.00038 0.00002 -0.00030 2.10091 A101 2.08479 -0.00005 0.00022 0.00015 0.00032 2.08511 A102 2.09694 0.00002 0.00020 -0.00002 0.00013 2.09708 A103 2.08600 -0.00006 -0.00077 -0.00023 -0.00105 2.08495 A104 2.09811 0.00012 0.00041 0.00041 0.00084 2.09895 A105 2.09904 -0.00005 0.00036 -0.00013 0.00025 2.09929 A106 2.10021 -0.00032 0.00056 -0.00176 -0.00118 2.09903 A107 2.09832 -0.00005 -0.00010 -0.00051 -0.00064 2.09768 A108 2.08464 0.00037 -0.00046 0.00222 0.00173 2.08637 A109 2.10261 0.00177 0.00095 0.00526 0.00640 2.10901 A110 2.09853 -0.00013 0.00067 -0.00022 0.00034 2.09887 A111 2.08193 -0.00164 -0.00160 -0.00493 -0.00664 2.07529 D1 0.00789 0.00019 -0.00666 0.01441 0.00795 0.01584 D2 1.58767 -0.00151 0.00553 -0.00951 -0.00388 1.58378 D3 -2.95847 -0.00093 0.01039 -0.02800 -0.01842 -2.97689 D4 -1.29850 -0.00109 0.00788 -0.01706 -0.00950 -1.30800 D5 -0.00742 -0.00017 0.00619 -0.01352 -0.00739 -0.01481 D6 2.11253 -0.00121 0.02070 -0.02782 -0.00724 2.10529 D7 -1.95729 -0.00045 0.00842 -0.00776 0.00051 -1.95678 D8 -2.04621 0.00091 0.02066 -0.02123 -0.00060 -2.04681 D9 0.07375 -0.00013 0.03518 -0.03552 -0.00045 0.07330 D10 2.28711 0.00064 0.02289 -0.01546 0.00730 2.29441 D11 0.45989 -0.00044 0.03471 -0.10687 -0.07202 0.38787 D12 2.57984 -0.00147 0.04923 -0.12117 -0.07187 2.50797 D13 -1.48998 -0.00071 0.03694 -0.10110 -0.06413 -1.55410 D14 2.30685 0.00080 0.03022 -0.03261 -0.00226 2.30459 D15 -1.85638 -0.00024 0.04473 -0.04690 -0.00211 -1.85849 D16 0.35698 0.00052 0.03244 -0.02684 0.00564 0.36262 D17 0.00025 0.00185 -0.06348 0.08800 0.02437 0.02462 D18 3.09147 0.00225 -0.05859 0.09141 0.03264 3.12412 D19 1.30074 -0.00101 -0.06076 0.07108 0.01056 1.31130 D20 -1.89123 -0.00061 -0.05587 0.07450 0.01884 -1.87238 D21 -1.60593 -0.00198 -0.05840 0.08505 0.02680 -1.57913 D22 1.48529 -0.00157 -0.05351 0.08847 0.03507 1.52037 D23 2.93496 0.00180 -0.06041 0.09155 0.03096 2.96592 D24 -0.25701 0.00221 -0.05552 0.09497 0.03924 -0.21777 D25 0.57642 0.00069 0.05492 -0.06838 -0.01331 0.56312 D26 -2.64677 0.00069 0.06889 -0.06718 0.00180 -2.64497 D27 0.13225 0.00136 0.02797 0.02112 0.04895 0.18120 D28 -3.09094 0.00137 0.04194 0.02232 0.06405 -3.02689 D29 2.63614 0.00010 0.04207 -0.06390 -0.02176 2.61438 D30 -0.58705 0.00010 0.05604 -0.06270 -0.00666 -0.59371 D31 -1.69669 -0.00112 0.03361 -0.05900 -0.02534 -1.72203 D32 1.36331 -0.00111 0.04757 -0.05780 -0.01024 1.35307 D33 -1.10385 -0.00124 0.07663 -0.04475 0.03211 -1.07173 D34 1.91026 0.00039 0.07489 0.01779 0.09324 2.00350 D35 -2.27107 -0.00049 0.08671 -0.05930 0.02671 -2.24436 D36 0.74304 0.00113 0.08497 0.00325 0.08783 0.83088 D37 2.27771 -0.00072 0.07948 -0.05148 0.02785 2.30556 D38 -0.99137 0.00091 0.07774 0.01107 0.08897 -0.90239 D39 0.48750 0.00202 0.07319 -0.02910 0.04407 0.53158 D40 -2.78157 0.00365 0.07145 0.03344 0.10520 -2.67638 D41 -0.01084 -0.00026 0.00881 -0.01981 -0.01080 -0.02164 D42 -2.28540 0.00094 0.00695 -0.01143 -0.00442 -2.28982 D43 1.97825 -0.00067 0.00287 -0.01524 -0.01215 1.96610 D44 0.00822 0.00019 -0.00698 0.01497 0.00822 0.01644 D45 -2.09729 0.00054 -0.01649 0.02429 0.00807 -2.08922 D46 1.85388 0.00112 -0.01035 0.03364 0.02341 1.87728 D47 2.15004 0.00026 -0.00173 0.00437 0.00275 2.15279 D48 0.04452 0.00061 -0.01124 0.01369 0.00260 0.04713 D49 -2.28749 0.00118 -0.00510 0.02304 0.01794 -2.26955 D50 -1.91490 -0.00044 -0.00771 0.00911 0.00158 -1.91333 D51 2.26277 -0.00009 -0.01722 0.01843 0.00143 2.26420 D52 -0.06925 0.00048 -0.01108 0.02778 0.01677 -0.05248 D53 3.10352 -0.00108 0.01284 0.00677 0.01940 3.12292 D54 -0.13446 -0.00098 0.01235 0.00636 0.01850 -0.11595 D55 1.04898 0.00035 0.01416 0.01658 0.03088 1.07986 D56 -2.18899 0.00044 0.01368 0.01616 0.02998 -2.15901 D57 -1.18749 0.00122 0.02111 0.01169 0.03287 -1.15462 D58 1.85772 0.00132 0.02063 0.01128 0.03197 1.88970 D59 -1.11899 -0.00006 -0.05609 -0.02106 -0.07722 -1.19621 D60 2.01261 -0.00191 -0.06608 -0.02591 -0.09206 1.92055 D61 0.62959 0.00048 -0.03715 -0.03339 -0.07048 0.55910 D62 -2.52200 -0.00136 -0.04714 -0.03824 -0.08532 -2.60732 D63 2.97784 -0.00050 -0.04302 -0.04685 -0.08985 2.88798 D64 -0.17375 -0.00234 -0.05301 -0.05170 -0.10469 -0.27844 D65 -3.08382 0.00069 0.00395 -0.00593 -0.00198 -3.08579 D66 0.04865 -0.00107 -0.00547 -0.01049 -0.01597 0.03268 D67 -3.10347 -0.00018 0.00797 -0.01215 -0.00419 -3.10766 D68 -0.98406 0.00003 0.00871 -0.01162 -0.00291 -0.98697 D69 1.05735 -0.00037 0.00850 -0.01329 -0.00478 1.05257 D70 -1.01624 -0.00010 -0.00139 -0.01074 -0.01213 -1.02837 D71 1.08173 0.00003 -0.00160 -0.00912 -0.01073 1.07100 D72 -3.10659 -0.00009 -0.00204 -0.00992 -0.01196 -3.11855 D73 -3.10584 -0.00009 -0.00140 -0.01123 -0.01263 -3.11847 D74 -1.00787 0.00004 -0.00161 -0.00962 -0.01123 -1.01911 D75 1.08700 -0.00007 -0.00205 -0.01042 -0.01247 1.07453 D76 1.08014 -0.00028 -0.00355 -0.01084 -0.01438 1.06575 D77 -3.10509 -0.00015 -0.00376 -0.00923 -0.01298 -3.11807 D78 -1.01021 -0.00027 -0.00420 -0.01002 -0.01422 -1.02443 D79 3.06467 0.00014 0.00024 0.00010 0.00034 3.06501 D80 -0.08077 0.00010 -0.00109 0.00149 0.00039 -0.08038 D81 0.01726 -0.00005 0.00058 0.00050 0.00108 0.01835 D82 -3.12818 -0.00009 -0.00075 0.00188 0.00113 -3.12705 D83 -3.06833 -0.00003 0.00040 -0.00013 0.00027 -3.06806 D84 0.06532 -0.00006 -0.00107 0.00106 -0.00001 0.06531 D85 -0.02255 0.00009 -0.00007 -0.00044 -0.00051 -0.02306 D86 3.11110 0.00006 -0.00154 0.00075 -0.00079 3.11031 D87 -0.00209 -0.00003 -0.00078 -0.00024 -0.00102 -0.00311 D88 3.13292 0.00002 -0.00010 0.00016 0.00007 3.13299 D89 -3.13984 0.00001 0.00056 -0.00162 -0.00106 -3.14090 D90 -0.00483 0.00006 0.00124 -0.00122 0.00002 -0.00481 D91 -0.00798 0.00007 0.00044 -0.00009 0.00035 -0.00763 D92 3.13867 0.00002 0.00070 -0.00060 0.00010 3.13877 D93 3.14023 0.00002 -0.00025 -0.00049 -0.00074 3.13948 D94 0.00369 -0.00003 0.00001 -0.00101 -0.00099 0.00270 D95 0.00268 -0.00003 0.00008 0.00015 0.00023 0.00290 D96 -3.13209 -0.00003 0.00057 -0.00013 0.00044 -3.13165 D97 3.13921 0.00002 -0.00019 0.00066 0.00048 3.13968 D98 0.00443 0.00001 0.00031 0.00038 0.00069 0.00513 D99 0.01275 -0.00004 -0.00025 0.00013 -0.00012 0.01263 D100 -3.12081 -0.00001 0.00123 -0.00107 0.00016 -3.12065 D101 -3.13562 -0.00004 -0.00075 0.00041 -0.00034 -3.13596 D102 0.01400 -0.00001 0.00074 -0.00079 -0.00005 0.01394 D103 3.09278 0.00020 0.00551 -0.00301 0.00248 3.09526 D104 -0.06697 0.00021 0.00717 -0.00471 0.00244 -0.06453 D105 0.00049 -0.00022 0.00070 -0.00643 -0.00574 -0.00525 D106 3.12392 -0.00020 0.00236 -0.00813 -0.00579 3.11814 D107 -3.10068 -0.00005 -0.00528 0.00680 0.00147 -3.09921 D108 0.03432 0.00006 -0.00594 0.01235 0.00637 0.04069 D109 -0.00965 0.00036 -0.00032 0.01010 0.00979 0.00013 D110 3.12535 0.00047 -0.00098 0.01565 0.01468 3.14003 D111 0.00896 -0.00008 -0.00058 -0.00244 -0.00301 0.00595 D112 3.13506 0.00005 0.00053 0.00021 0.00074 3.13580 D113 -3.11451 -0.00011 -0.00225 -0.00074 -0.00301 -3.11752 D114 0.01159 0.00003 -0.00115 0.00191 0.00075 0.01234 D115 -0.00924 0.00026 0.00006 0.00772 0.00778 -0.00146 D116 3.12454 0.00027 0.00102 0.00726 0.00828 3.13281 D117 -3.13520 0.00012 -0.00105 0.00504 0.00399 -3.13121 D118 -0.00143 0.00013 -0.00009 0.00458 0.00448 0.00305 D119 0.00003 -0.00012 0.00033 -0.00404 -0.00371 -0.00368 D120 -3.13784 -0.00014 0.00046 -0.00454 -0.00409 3.14126 D121 -3.13375 -0.00014 -0.00063 -0.00358 -0.00421 -3.13796 D122 0.01157 -0.00015 -0.00051 -0.00407 -0.00459 0.00699 D123 0.00942 -0.00018 -0.00019 -0.00488 -0.00508 0.00434 D124 -3.12563 -0.00029 0.00046 -0.01039 -0.00994 -3.13557 D125 -3.13588 -0.00017 -0.00031 -0.00439 -0.00470 -3.14058 D126 0.01225 -0.00027 0.00034 -0.00989 -0.00956 0.00269 D127 3.03744 0.00009 0.00853 0.01241 0.02133 3.05876 D128 -0.14623 0.00084 0.00654 0.03190 0.03881 -0.10742 D129 -0.02721 0.00056 -0.00466 0.01295 0.00823 -0.01898 D130 3.07231 0.00131 -0.00664 0.03244 0.02571 3.09803 D131 -3.04990 -0.00061 -0.00771 -0.01128 -0.01864 -3.06854 D132 0.11101 -0.00066 -0.00576 -0.01998 -0.02546 0.08555 D133 0.01205 -0.00028 0.00591 -0.00900 -0.00309 0.00896 D134 -3.11022 -0.00032 0.00786 -0.01770 -0.00992 -3.12014 D135 0.02061 -0.00043 0.00023 -0.00663 -0.00633 0.01429 D136 -3.13997 0.00002 0.00017 0.00127 0.00144 -3.13853 D137 -3.07894 -0.00121 0.00210 -0.02615 -0.02388 -3.10281 D138 0.04366 -0.00076 0.00204 -0.01825 -0.01611 0.02755 D139 0.00202 0.00001 0.00309 -0.00405 -0.00098 0.00104 D140 3.14015 0.00007 0.00021 -0.00160 -0.00142 3.13873 D141 -3.12048 -0.00044 0.00315 -0.01199 -0.00878 -3.12926 D142 0.01766 -0.00038 0.00027 -0.00953 -0.00922 0.00843 D143 -0.01696 0.00025 -0.00183 0.00787 0.00600 -0.01096 D144 3.11950 0.00020 -0.00274 0.00748 0.00477 3.12427 D145 3.12809 0.00018 0.00105 0.00542 0.00644 3.13453 D146 -0.01864 0.00014 0.00015 0.00503 0.00521 -0.01342 D147 0.00978 -0.00010 -0.00280 -0.00117 -0.00392 0.00585 D148 3.13241 -0.00006 -0.00469 0.00730 0.00274 3.13515 D149 -3.12672 -0.00005 -0.00190 -0.00078 -0.00270 -3.12942 D150 -0.00408 -0.00001 -0.00380 0.00768 0.00396 -0.00012 D151 2.99696 0.00245 0.00595 0.05723 0.06241 3.05937 D152 -0.19127 0.00332 0.01001 0.07671 0.08606 -0.10521 D153 -0.01641 0.00008 0.00680 -0.00731 -0.00034 -0.01674 D154 3.07855 0.00095 0.01085 0.01217 0.02331 3.10186 D155 -3.03769 -0.00156 -0.00163 -0.05637 -0.05848 -3.09616 D156 0.12054 -0.00194 -0.00527 -0.06400 -0.06962 0.05092 D157 -0.01871 -0.00015 -0.00374 0.00402 0.00020 -0.01851 D158 3.13952 -0.00053 -0.00737 -0.00362 -0.01095 3.12857 D159 0.03000 -0.00000 -0.00435 0.00493 0.00044 0.03044 D160 -3.13552 0.00041 -0.00198 0.01206 0.01007 -3.12545 D161 -3.06529 -0.00088 -0.00843 -0.01441 -0.02309 -3.08838 D162 0.05238 -0.00047 -0.00606 -0.00728 -0.01347 0.03891 D163 -0.00820 0.00000 -0.00128 0.00087 -0.00037 -0.00857 D164 3.12412 0.00037 0.00090 0.00706 0.00802 3.13214 D165 -3.12571 -0.00041 -0.00366 -0.00632 -0.01006 -3.13576 D166 0.00662 -0.00005 -0.00149 -0.00013 -0.00167 0.00495 D167 -0.02697 -0.00003 0.00435 -0.00401 0.00042 -0.02655 D168 3.12098 0.00041 0.00419 0.00540 0.00956 3.13054 D169 3.12390 -0.00040 0.00218 -0.01021 -0.00797 3.11592 D170 -0.01133 0.00005 0.00201 -0.00080 0.00117 -0.01017 D171 0.04062 0.00014 -0.00177 0.00164 -0.00021 0.04041 D172 -3.11745 0.00052 0.00183 0.00924 0.01085 -3.10660 D173 -3.10729 -0.00031 -0.00161 -0.00772 -0.00930 -3.11658 D174 0.01783 0.00008 0.00199 -0.00011 0.00176 0.01959 Item Value Threshold Converged? Maximum Force 0.008809 0.000450 NO RMS Force 0.001325 0.000300 NO Maximum Displacement 0.397957 0.001800 NO RMS Displacement 0.085617 0.001200 NO Predicted change in Energy=-2.385411D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.800519 0.235398 -0.221769 2 8 0 0.054115 1.471863 -0.972900 3 6 0 1.237324 0.821546 -1.529015 4 6 0 0.996177 -0.603472 -1.058593 5 6 0 1.971434 -1.275452 -0.170651 6 8 0 2.676030 -0.761565 0.677897 7 8 0 1.985229 -2.630509 -0.390161 8 6 0 2.850505 -3.390572 0.474124 9 6 0 2.763142 -4.844804 0.045502 10 1 0 1.732910 -5.211110 0.112232 11 1 0 3.104050 -4.970064 -0.987463 12 1 0 3.390687 -5.466109 0.694028 13 1 0 3.870798 -3.001623 0.391124 14 1 0 2.534872 -3.251675 1.514505 15 1 0 0.706991 -1.261869 -1.874495 16 6 0 2.494228 1.584411 -1.166595 17 6 0 3.741297 1.105199 -1.590189 18 6 0 4.901667 1.835476 -1.347976 19 6 0 4.834685 3.061536 -0.680096 20 6 0 3.597001 3.550805 -0.267173 21 6 0 2.431375 2.820222 -0.515398 22 1 0 1.465450 3.210669 -0.210924 23 1 0 3.531612 4.507654 0.244968 24 1 0 5.741022 3.630160 -0.488835 25 1 0 5.861707 1.445229 -1.676313 26 1 0 3.804886 0.152265 -2.110033 27 1 0 1.118858 0.878295 -2.619766 28 6 0 -0.441130 -0.092154 1.547260 29 6 0 0.498364 0.709315 2.207500 30 6 0 0.750873 0.518808 3.566510 31 6 0 0.076528 -0.473944 4.276104 32 6 0 -0.857848 -1.280534 3.622972 33 6 0 -1.119417 -1.091193 2.265782 34 1 0 -1.851641 -1.720179 1.769895 35 1 0 -1.387377 -2.056799 4.169332 36 1 0 0.282093 -0.624468 5.332726 37 1 0 1.486196 1.143847 4.065549 38 1 0 1.045258 1.469817 1.660544 39 6 0 -2.240359 1.472142 -0.004085 40 6 0 -2.477903 2.487736 -0.952859 41 6 0 -3.584864 3.331547 -0.850392 42 6 0 -4.478336 3.196068 0.213504 43 6 0 -4.250103 2.209515 1.171150 44 6 0 -3.147744 1.358968 1.059177 45 1 0 -2.996436 0.605385 1.826089 46 1 0 -4.926508 2.099845 2.015436 47 1 0 -5.339614 3.854152 0.296351 48 1 0 -3.741815 4.103516 -1.599960 49 1 0 -1.777498 2.633334 -1.765965 50 6 0 -1.844129 -1.147547 -0.937277 51 6 0 -2.993972 -0.891806 -1.698784 52 6 0 -3.698363 -1.937438 -2.301947 53 6 0 -3.288256 -3.257068 -2.125393 54 6 0 -2.159741 -3.527520 -1.348124 55 6 0 -1.431721 -2.484212 -0.780366 56 1 0 -0.541684 -2.717197 -0.208988 57 1 0 -1.835206 -4.553482 -1.194061 58 1 0 -3.842533 -4.069442 -2.588101 59 1 0 -4.578105 -1.714469 -2.900088 60 1 0 -3.358477 0.121573 -1.807971 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1485181 0.1147839 0.0932727 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3621.7340054450 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.51D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93710/Gau-95540.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999489 -0.010051 -0.003247 0.030180 Ang= -3.66 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.33406360 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T 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 15 -0.002129038 0.003751694 0.000645555 2 8 0.000824893 0.000222570 -0.000431301 3 6 -0.003438994 0.000128514 0.000678862 4 6 -0.000566037 -0.000745707 -0.001976588 5 6 0.002251870 -0.000559345 -0.000324579 6 8 -0.001315899 0.000396101 0.000890237 7 8 -0.002138934 0.001160592 0.000271116 8 6 0.000191002 -0.000870748 -0.000618858 9 6 -0.000268552 0.000244506 0.000053176 10 1 0.000095817 -0.000168036 -0.000077377 11 1 -0.000058666 0.000046080 -0.000006189 12 1 0.000080245 -0.000075786 0.000136238 13 1 -0.000029626 0.000105819 -0.000040796 14 1 0.000020005 0.000290744 0.000183291 15 1 0.001168929 0.000179938 -0.000628345 16 6 0.000690798 -0.000323872 0.000860094 17 6 -0.000262303 0.000096546 0.000611501 18 6 0.000169704 -0.000369018 0.000003130 19 6 0.000332273 -0.000013969 0.000060613 20 6 -0.000216613 0.000200134 -0.000204365 21 6 -0.000165682 -0.000524741 -0.000153965 22 1 0.000530492 -0.000106164 0.000111331 23 1 0.000046877 0.000043480 -0.000032381 24 1 0.000026471 0.000035895 -0.000028256 25 1 -0.000052347 0.000003040 0.000052806 26 1 0.000039006 0.000071109 -0.000162726 27 1 0.000943010 -0.000312228 -0.001047616 28 6 -0.000875786 0.000578045 -0.002209619 29 6 0.000191632 -0.000411681 0.000422366 30 6 0.000434605 0.000273841 0.000832357 31 6 -0.000148107 0.000138670 -0.001029221 32 6 -0.000004165 -0.000947939 0.000167254 33 6 0.001431933 -0.000441730 0.000724449 34 1 -0.000142623 -0.000143929 -0.000168510 35 1 -0.000029401 0.000058294 0.000073911 36 1 -0.000163591 0.000113625 0.000093431 37 1 0.000085304 0.000079830 -0.000050611 38 1 -0.000198649 -0.000200397 -0.000065203 39 6 -0.000030490 0.000281948 0.003012469 40 6 0.000081881 -0.001423336 -0.001121471 41 6 -0.000786376 -0.000409593 -0.000074309 42 6 0.000300145 0.000507481 0.000254611 43 6 -0.000075739 -0.000562167 -0.000458557 44 6 0.000280347 -0.000199295 -0.001526457 45 1 -0.000053534 0.000397255 0.000225234 46 1 0.000047438 0.000234569 0.000012517 47 1 0.000050486 -0.000175525 0.000111126 48 1 0.000011055 -0.000081894 0.000001007 49 1 0.000496130 0.000882812 -0.000476321 50 6 0.002721339 0.000139896 0.000095250 51 6 -0.001021189 -0.001343707 -0.000312097 52 6 -0.000451672 0.000160588 -0.000326084 53 6 -0.000402837 0.000357824 0.000235860 54 6 0.000209151 -0.000557549 -0.000281347 55 6 -0.001294062 0.000294720 0.000020422 56 1 0.001927308 -0.000780439 0.001045881 57 1 0.000029077 0.000013498 0.000224560 58 1 -0.000028539 -0.000124249 -0.000038688 59 1 0.000010945 -0.000168193 0.000137078 60 1 0.000629285 0.000551583 0.001624100 ------------------------------------------------------------------- Cartesian Forces: Max 0.003751694 RMS 0.000789302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002476775 RMS 0.000571746 Search for a local minimum. Step number 12 out of a maximum of 359 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 DE= -2.53D-03 DEPred=-2.39D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.95D-01 DXNew= 5.0454D+00 1.1862D+00 Trust test= 1.06D+00 RLast= 3.95D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00310 0.00448 0.00461 0.00538 Eigenvalues --- 0.00772 0.00954 0.01407 0.01479 0.01571 Eigenvalues --- 0.01806 0.01988 0.02065 0.02176 0.02336 Eigenvalues --- 0.02608 0.02672 0.02811 0.02832 0.02834 Eigenvalues --- 0.02836 0.02840 0.02841 0.02842 0.02844 Eigenvalues --- 0.02847 0.02850 0.02851 0.02853 0.02857 Eigenvalues --- 0.02858 0.02858 0.02860 0.02861 0.02862 Eigenvalues --- 0.02864 0.02866 0.02867 0.02868 0.02870 Eigenvalues --- 0.02871 0.02872 0.02874 0.02875 0.02877 Eigenvalues --- 0.02895 0.03217 0.03712 0.03961 0.04369 Eigenvalues --- 0.04466 0.05250 0.05445 0.05501 0.05566 Eigenvalues --- 0.05598 0.06225 0.06732 0.08618 0.09129 Eigenvalues --- 0.10790 0.11341 0.13659 0.14326 0.15681 Eigenvalues --- 0.15904 0.15967 0.15986 0.15993 0.15995 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16014 Eigenvalues --- 0.16042 0.16088 0.16548 0.17267 0.18475 Eigenvalues --- 0.20915 0.21888 0.21930 0.21982 0.21992 Eigenvalues --- 0.21998 0.22000 0.22003 0.22009 0.22021 Eigenvalues --- 0.22175 0.22586 0.22772 0.23284 0.23506 Eigenvalues --- 0.23667 0.24265 0.24414 0.24542 0.25016 Eigenvalues --- 0.25660 0.26193 0.27069 0.28020 0.28940 Eigenvalues --- 0.29230 0.30200 0.31144 0.31564 0.31719 Eigenvalues --- 0.31858 0.32013 0.32035 0.32066 0.32100 Eigenvalues --- 0.32351 0.33014 0.33100 0.33126 0.33178 Eigenvalues --- 0.33206 0.33237 0.33243 0.33254 0.33263 Eigenvalues --- 0.33278 0.33288 0.33300 0.33306 0.33314 Eigenvalues --- 0.33439 0.33601 0.33659 0.33814 0.34086 Eigenvalues --- 0.34761 0.37363 0.42825 0.50224 0.50394 Eigenvalues --- 0.50444 0.50528 0.50586 0.50701 0.50955 Eigenvalues --- 0.51497 0.52243 0.53950 0.56068 0.56312 Eigenvalues --- 0.56383 0.56408 0.56498 0.56596 0.56610 Eigenvalues --- 0.56645 0.56722 0.56805 0.56927 0.56939 Eigenvalues --- 0.57006 0.57077 0.57093 0.99967 RFO step: Lambda=-2.53016171D-03 EMin= 2.10897688D-03 Quartic linear search produced a step of 0.31496. Iteration 1 RMS(Cart)= 0.15721317 RMS(Int)= 0.00392797 Iteration 2 RMS(Cart)= 0.00953536 RMS(Int)= 0.00026792 Iteration 3 RMS(Cart)= 0.00002982 RMS(Int)= 0.00026764 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00026764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.17533 -0.00007 0.00302 -0.00840 -0.00559 3.16973 R2 4.06712 -0.00227 -0.00191 0.00999 0.00779 4.07492 R3 3.46697 0.00120 -0.00021 0.00471 0.00450 3.47147 R4 3.61035 -0.00044 0.00112 -0.00436 -0.00324 3.60711 R5 3.54222 -0.00248 0.00770 -0.01513 -0.00743 3.53479 R6 2.75936 0.00047 -0.00251 0.00181 -0.00038 2.75898 R7 2.87221 0.00102 -0.00060 -0.00098 -0.00125 2.87096 R8 2.86162 0.00165 0.00091 0.00598 0.00689 2.86851 R9 2.07611 -0.00033 0.00027 -0.00052 -0.00025 2.07586 R10 2.79726 -0.00114 -0.00015 -0.00745 -0.00760 2.78966 R11 2.05521 0.00085 0.00061 0.00356 0.00417 2.05938 R12 2.29939 -0.00005 -0.00039 -0.00017 -0.00056 2.29883 R13 2.59420 -0.00079 0.00008 0.00070 0.00078 2.59498 R14 2.72106 0.00053 0.00037 0.00068 0.00105 2.72212 R15 2.86973 -0.00014 0.00008 0.00014 0.00021 2.86995 R16 2.06937 -0.00010 0.00006 0.00053 0.00059 2.06996 R17 2.07122 -0.00025 -0.00017 -0.00031 -0.00048 2.07074 R18 2.07010 -0.00011 -0.00006 0.00013 0.00007 2.07017 R19 2.06916 -0.00002 0.00016 0.00057 0.00073 2.06990 R20 2.07045 0.00001 0.00017 0.00068 0.00085 2.07130 R21 2.64849 0.00011 -0.00044 -0.00103 -0.00146 2.64703 R22 2.64240 -0.00003 -0.00040 -0.00059 -0.00098 2.64142 R23 2.63102 0.00018 -0.00027 -0.00038 -0.00065 2.63036 R24 2.05482 0.00015 0.00002 0.00115 0.00118 2.05600 R25 2.64141 -0.00030 -0.00068 -0.00193 -0.00261 2.63880 R26 2.05431 -0.00005 0.00009 0.00024 0.00033 2.05464 R27 2.63327 0.00020 -0.00036 -0.00064 -0.00099 2.63228 R28 2.05395 -0.00003 0.00007 0.00027 0.00034 2.05429 R29 2.64160 -0.00010 -0.00067 -0.00148 -0.00215 2.63945 R30 2.05461 -0.00007 0.00005 0.00023 0.00027 2.05489 R31 2.05117 -0.00054 -0.00022 -0.00178 -0.00199 2.04918 R32 2.64624 0.00070 0.00003 0.00051 0.00054 2.64678 R33 2.65533 -0.00064 -0.00116 -0.00334 -0.00449 2.65085 R34 2.63680 -0.00044 -0.00075 -0.00226 -0.00301 2.63379 R35 2.04982 -0.00012 0.00018 0.00015 0.00032 2.05015 R36 2.63467 0.00047 -0.00028 0.00016 -0.00013 2.63455 R37 2.05313 -0.00009 0.00014 0.00023 0.00037 2.05350 R38 2.63901 -0.00058 -0.00085 -0.00249 -0.00335 2.63567 R39 2.05396 -0.00009 0.00003 0.00014 0.00017 2.05412 R40 2.63631 0.00059 -0.00018 0.00044 0.00026 2.63657 R41 2.05407 -0.00006 0.00005 0.00030 0.00035 2.05442 R42 2.05075 -0.00003 0.00010 0.00084 0.00094 2.05169 R43 2.66447 -0.00179 -0.00077 -0.00484 -0.00561 2.65886 R44 2.65012 0.00049 -0.00094 -0.00028 -0.00123 2.64890 R45 2.63742 0.00043 -0.00011 0.00053 0.00043 2.63785 R46 2.04659 0.00028 -0.00141 0.00023 -0.00118 2.04541 R47 2.63786 -0.00024 -0.00047 -0.00163 -0.00209 2.63576 R48 2.05487 -0.00004 0.00007 0.00036 0.00043 2.05531 R49 2.63376 0.00030 -0.00043 0.00027 -0.00016 2.63359 R50 2.05428 -0.00007 0.00006 0.00024 0.00029 2.05457 R51 2.63965 -0.00022 -0.00075 -0.00220 -0.00295 2.63669 R52 2.05483 -0.00010 0.00009 0.00013 0.00022 2.05505 R53 2.05184 -0.00040 0.00082 0.00061 0.00143 2.05327 R54 2.65063 -0.00059 -0.00021 -0.00292 -0.00307 2.64756 R55 2.66000 -0.00090 0.00054 -0.00186 -0.00125 2.65875 R56 2.64110 -0.00012 -0.00005 -0.00048 -0.00053 2.64057 R57 2.04556 0.00095 -0.00001 0.00307 0.00306 2.04862 R58 2.63262 0.00027 -0.00124 -0.00125 -0.00256 2.63006 R59 2.05402 -0.00013 0.00004 -0.00001 0.00004 2.05405 R60 2.63943 0.00086 -0.00016 0.00185 0.00163 2.64106 R61 2.05387 -0.00008 0.00006 0.00019 0.00025 2.05413 R62 2.63266 -0.00019 -0.00095 -0.00265 -0.00359 2.62907 R63 2.05421 -0.00017 0.00006 -0.00025 -0.00018 2.05403 R64 2.04660 0.00137 0.00033 0.00558 0.00591 2.05251 A1 1.25393 0.00089 -0.00260 0.00144 -0.00077 1.25315 A2 2.05192 -0.00049 -0.00279 0.00479 0.00204 2.05396 A3 1.52869 0.00090 0.00206 0.01696 0.02010 1.54879 A4 2.28556 -0.00050 0.00356 -0.02211 -0.01898 2.26658 A5 1.71307 -0.00172 -0.00277 -0.03041 -0.03245 1.68061 A6 2.75383 0.00198 0.00287 0.03138 0.03283 2.78666 A7 1.59960 -0.00082 0.00699 -0.00210 0.00406 1.60366 A8 1.72474 0.00007 -0.00491 -0.00967 -0.01365 1.71109 A9 1.92346 0.00072 -0.00042 0.01224 0.01193 1.93539 A10 1.67247 0.00009 0.00070 0.01054 0.00975 1.68222 A11 1.82829 -0.00081 0.00251 -0.00027 0.00174 1.83004 A12 1.74276 -0.00013 -0.00278 0.00382 0.00119 1.74395 A13 1.93592 0.00034 0.00073 0.01036 0.01115 1.94707 A14 1.84184 0.00062 0.00311 0.00835 0.01126 1.85310 A15 2.12932 -0.00008 -0.00051 -0.00590 -0.00634 2.12298 A16 1.91623 -0.00058 -0.00033 -0.01160 -0.01221 1.90402 A17 1.87663 -0.00003 0.00030 -0.00202 -0.00184 1.87479 A18 1.45791 0.00005 0.00280 -0.00546 -0.00297 1.45495 A19 2.08715 -0.00091 -0.00121 -0.01753 -0.01893 2.06823 A20 1.88144 0.00037 0.00339 0.01254 0.01619 1.89763 A21 2.10221 0.00021 -0.00117 -0.00769 -0.00903 2.09318 A22 1.95798 0.00017 -0.00314 0.00949 0.00643 1.96441 A23 1.92878 0.00008 0.00015 0.00724 0.00742 1.93620 A24 2.22448 -0.00148 -0.00410 -0.01114 -0.01536 2.20912 A25 1.93778 -0.00061 -0.00080 -0.00028 -0.00122 1.93657 A26 2.12065 0.00206 0.00483 0.01090 0.01558 2.13624 A27 2.01650 -0.00040 0.00015 -0.00395 -0.00380 2.01270 A28 1.87705 0.00014 0.00068 0.00204 0.00272 1.87978 A29 1.90383 -0.00013 -0.00029 -0.00151 -0.00180 1.90202 A30 1.90689 -0.00011 -0.00110 -0.00166 -0.00276 1.90413 A31 1.95232 -0.00001 0.00013 -0.00095 -0.00082 1.95151 A32 1.95272 0.00005 0.00035 0.00134 0.00168 1.95440 A33 1.87051 0.00005 0.00017 0.00060 0.00077 1.87127 A34 1.93598 0.00016 0.00059 0.00152 0.00211 1.93810 A35 1.93682 0.00001 -0.00004 0.00047 0.00042 1.93724 A36 1.92093 -0.00019 -0.00064 -0.00160 -0.00225 1.91868 A37 1.88812 -0.00003 0.00006 0.00052 0.00058 1.88870 A38 1.88913 0.00001 -0.00001 -0.00058 -0.00059 1.88854 A39 1.89147 0.00004 0.00005 -0.00035 -0.00030 1.89117 A40 2.08744 -0.00049 0.00017 -0.00334 -0.00317 2.08427 A41 2.11692 0.00092 0.00030 0.00597 0.00627 2.12319 A42 2.07481 -0.00042 -0.00049 -0.00224 -0.00273 2.07207 A43 2.10559 0.00040 0.00036 0.00207 0.00244 2.10803 A44 2.08999 -0.00027 -0.00031 -0.00170 -0.00202 2.08797 A45 2.08760 -0.00012 -0.00005 -0.00038 -0.00043 2.08717 A46 2.09818 -0.00014 -0.00012 -0.00060 -0.00072 2.09746 A47 2.08885 0.00012 0.00011 0.00062 0.00073 2.08958 A48 2.09615 0.00003 0.00000 -0.00001 -0.00001 2.09614 A49 2.08534 -0.00013 -0.00010 -0.00078 -0.00088 2.08446 A50 2.09788 0.00003 0.00000 0.00016 0.00017 2.09804 A51 2.09996 0.00011 0.00010 0.00062 0.00072 2.10068 A52 2.09961 0.00019 0.00009 0.00095 0.00104 2.10064 A53 2.09671 -0.00009 -0.00004 -0.00063 -0.00067 2.09604 A54 2.08685 -0.00010 -0.00004 -0.00032 -0.00036 2.08648 A55 2.10264 0.00011 0.00025 0.00064 0.00089 2.10353 A56 2.08122 -0.00001 -0.00014 0.00045 0.00031 2.08153 A57 2.09929 -0.00010 -0.00011 -0.00109 -0.00120 2.09809 A58 2.07587 -0.00191 -0.00046 -0.00814 -0.00867 2.06720 A59 2.12403 0.00231 0.00107 0.00946 0.01047 2.13450 A60 2.08253 -0.00038 -0.00051 -0.00069 -0.00126 2.08128 A61 2.09727 0.00029 0.00063 0.00097 0.00159 2.09886 A62 2.09646 0.00009 0.00031 0.00059 0.00090 2.09737 A63 2.08931 -0.00038 -0.00094 -0.00155 -0.00249 2.08683 A64 2.10064 -0.00000 -0.00025 -0.00012 -0.00038 2.10025 A65 2.08437 -0.00003 0.00027 0.00036 0.00063 2.08500 A66 2.09811 0.00003 -0.00000 -0.00022 -0.00022 2.09789 A67 2.09076 -0.00026 -0.00036 -0.00127 -0.00165 2.08912 A68 2.09660 0.00014 0.00018 0.00066 0.00085 2.09745 A69 2.09580 0.00012 0.00019 0.00061 0.00080 2.09660 A70 2.09676 0.00025 0.00055 0.00152 0.00206 2.09882 A71 2.09827 -0.00007 -0.00028 -0.00056 -0.00083 2.09744 A72 2.08815 -0.00018 -0.00027 -0.00096 -0.00123 2.08692 A73 2.09839 0.00010 -0.00004 -0.00041 -0.00045 2.09794 A74 2.09917 0.00021 0.00005 0.00139 0.00145 2.10062 A75 2.08563 -0.00031 -0.00001 -0.00098 -0.00099 2.08463 A76 2.11364 0.00155 0.00756 0.01662 0.02418 2.13782 A77 2.11973 -0.00221 -0.00824 -0.02157 -0.02982 2.08991 A78 2.04801 0.00065 0.00097 0.00453 0.00547 2.05347 A79 2.11730 -0.00033 -0.00145 -0.00390 -0.00543 2.11187 A80 2.08643 -0.00003 0.00173 -0.00006 0.00161 2.08804 A81 2.07920 0.00036 -0.00012 0.00424 0.00406 2.08326 A82 2.10012 0.00016 0.00078 0.00130 0.00206 2.10217 A83 2.08643 -0.00010 -0.00045 -0.00083 -0.00129 2.08515 A84 2.09658 -0.00006 -0.00031 -0.00040 -0.00072 2.09587 A85 2.08011 0.00006 0.00012 0.00132 0.00143 2.08153 A86 2.10186 -0.00007 0.00008 -0.00081 -0.00073 2.10113 A87 2.10121 0.00001 -0.00020 -0.00049 -0.00069 2.10052 A88 2.10038 -0.00035 -0.00070 -0.00207 -0.00279 2.09759 A89 2.09790 0.00008 0.00036 0.00037 0.00074 2.09864 A90 2.08489 0.00027 0.00034 0.00171 0.00205 2.08694 A91 2.12030 -0.00018 0.00033 -0.00088 -0.00058 2.11971 A92 2.09597 0.00015 -0.00094 -0.00083 -0.00175 2.09421 A93 2.06685 0.00003 0.00063 0.00173 0.00238 2.06923 A94 2.12836 -0.00142 -0.00340 -0.00207 -0.00603 2.12233 A95 2.08855 -0.00005 0.00796 -0.00325 0.00416 2.09270 A96 2.06444 0.00148 -0.00297 0.00673 0.00353 2.06797 A97 2.10720 -0.00059 0.00175 -0.00369 -0.00187 2.10533 A98 2.09613 0.00029 -0.00012 0.00121 0.00093 2.09705 A99 2.07963 0.00031 -0.00141 0.00274 0.00116 2.08080 A100 2.10091 -0.00027 -0.00009 -0.00093 -0.00102 2.09989 A101 2.08511 -0.00005 0.00010 -0.00080 -0.00073 2.08438 A102 2.09708 0.00032 0.00004 0.00182 0.00184 2.09891 A103 2.08495 0.00027 -0.00033 0.00276 0.00235 2.08730 A104 2.09895 -0.00005 0.00026 -0.00078 -0.00054 2.09841 A105 2.09929 -0.00021 0.00008 -0.00197 -0.00191 2.09738 A106 2.09903 -0.00022 -0.00037 -0.00136 -0.00171 2.09732 A107 2.09768 0.00016 -0.00020 0.00068 0.00045 2.09813 A108 2.08637 0.00006 0.00054 0.00060 0.00111 2.08748 A109 2.10901 -0.00067 0.00202 -0.00332 -0.00124 2.10777 A110 2.09887 -0.00007 0.00011 -0.00189 -0.00196 2.09691 A111 2.07529 0.00074 -0.00209 0.00531 0.00303 2.07832 D1 0.01584 -0.00006 0.00250 0.01297 0.01510 0.03094 D2 1.58378 -0.00144 -0.00122 -0.02359 -0.02426 1.55952 D3 -2.97689 -0.00091 -0.00580 -0.02547 -0.02905 -3.00594 D4 -1.30800 -0.00003 -0.00299 0.00226 -0.00029 -1.30829 D5 -0.01481 0.00005 -0.00233 -0.01215 -0.01412 -0.02894 D6 2.10529 0.00014 -0.00228 -0.02817 -0.03011 2.07518 D7 -1.95678 -0.00014 0.00016 -0.02052 -0.02008 -1.97686 D8 -2.04681 0.00007 -0.00019 -0.02616 -0.02616 -2.07296 D9 0.07330 0.00016 -0.00014 -0.04218 -0.04214 0.03115 D10 2.29441 -0.00013 0.00230 -0.03453 -0.03211 2.26230 D11 0.38787 -0.00029 -0.02268 -0.08829 -0.11141 0.27646 D12 2.50797 -0.00021 -0.02264 -0.10431 -0.12739 2.38058 D13 -1.55410 -0.00049 -0.02020 -0.09667 -0.11736 -1.67146 D14 2.30459 -0.00038 -0.00071 -0.03564 -0.03617 2.26842 D15 -1.85849 -0.00029 -0.00066 -0.05166 -0.05216 -1.91065 D16 0.36262 -0.00058 0.00178 -0.04401 -0.04213 0.32050 D17 0.02462 0.00059 0.00767 0.09282 0.10088 0.12550 D18 3.12412 0.00093 0.01028 0.11009 0.12077 -3.03829 D19 1.31130 0.00074 0.00333 0.07917 0.08345 1.39475 D20 -1.87238 0.00108 0.00593 0.09644 0.10335 -1.76904 D21 -1.57913 -0.00039 0.00844 0.07773 0.08482 -1.49431 D22 1.52037 -0.00004 0.01105 0.09501 0.10472 1.62508 D23 2.96592 -0.00067 0.00975 0.06744 0.07717 3.04309 D24 -0.21777 -0.00033 0.01236 0.08471 0.09707 -0.12070 D25 0.56312 -0.00014 -0.00419 -0.07919 -0.08354 0.47958 D26 -2.64497 -0.00018 0.00057 -0.08671 -0.08633 -2.73130 D27 0.18120 0.00009 0.01542 -0.00730 0.00865 0.18984 D28 -3.02689 0.00005 0.02017 -0.01482 0.00586 -3.02103 D29 2.61438 -0.00050 -0.00685 -0.07207 -0.07901 2.53537 D30 -0.59371 -0.00054 -0.00210 -0.07959 -0.08180 -0.67551 D31 -1.72203 0.00027 -0.00798 -0.05897 -0.06718 -1.78921 D32 1.35307 0.00023 -0.00323 -0.06649 -0.06997 1.28310 D33 -1.07173 -0.00106 0.01011 -0.12133 -0.11120 -1.18293 D34 2.00350 -0.00084 0.02937 -0.09558 -0.06615 1.93734 D35 -2.24436 -0.00169 0.00841 -0.12873 -0.11992 -2.36427 D36 0.83088 -0.00147 0.02766 -0.10297 -0.07488 0.75600 D37 2.30556 0.00039 0.00877 -0.09651 -0.08773 2.21783 D38 -0.90239 0.00061 0.02802 -0.07076 -0.04269 -0.94508 D39 0.53158 0.00015 0.01388 -0.09246 -0.07908 0.45250 D40 -2.67638 0.00037 0.03313 -0.06670 -0.03404 -2.71041 D41 -0.02164 0.00009 -0.00340 -0.01780 -0.02073 -0.04236 D42 -2.28982 0.00009 -0.00139 -0.01883 -0.02001 -2.30983 D43 1.96610 -0.00039 -0.00383 -0.02630 -0.02999 1.93611 D44 0.01644 -0.00006 0.00259 0.01345 0.01562 0.03206 D45 -2.08922 0.00094 0.00254 0.03916 0.04147 -2.04775 D46 1.87728 0.00037 0.00737 0.02488 0.03199 1.90928 D47 2.15279 0.00022 0.00087 0.02687 0.02755 2.18034 D48 0.04713 0.00122 0.00082 0.05258 0.05340 0.10052 D49 -2.26955 0.00065 0.00565 0.03830 0.04392 -2.22563 D50 -1.91333 -0.00050 0.00050 0.00618 0.00654 -1.90679 D51 2.26420 0.00050 0.00045 0.03189 0.03239 2.29659 D52 -0.05248 -0.00008 0.00528 0.01761 0.02291 -0.02957 D53 3.12292 -0.00011 0.00611 0.01727 0.02352 -3.13675 D54 -0.11595 -0.00007 0.00583 0.02188 0.02785 -0.08810 D55 1.07986 -0.00016 0.00973 0.00706 0.01664 1.09650 D56 -2.15901 -0.00013 0.00944 0.01167 0.02097 -2.13803 D57 -1.15462 0.00079 0.01035 0.03154 0.04189 -1.11273 D58 1.88970 0.00083 0.01007 0.03615 0.04622 1.93591 D59 -1.19621 0.00021 -0.02432 -0.05385 -0.07818 -1.27439 D60 1.92055 -0.00123 -0.02900 -0.07785 -0.10669 1.81385 D61 0.55910 -0.00021 -0.02220 -0.07884 -0.10117 0.45794 D62 -2.60732 -0.00166 -0.02687 -0.10284 -0.12968 -2.73700 D63 2.88798 0.00039 -0.02830 -0.06367 -0.09209 2.79590 D64 -0.27844 -0.00106 -0.03297 -0.08768 -0.12060 -0.39904 D65 -3.08579 0.00073 -0.00062 0.01099 0.01062 -3.07517 D66 0.03268 -0.00067 -0.00503 -0.01171 -0.01699 0.01569 D67 -3.10766 -0.00008 -0.00132 -0.01176 -0.01308 -3.12073 D68 -0.98697 -0.00008 -0.00092 -0.01256 -0.01348 -1.00046 D69 1.05257 -0.00016 -0.00151 -0.01363 -0.01514 1.03744 D70 -1.02837 -0.00013 -0.00382 -0.02075 -0.02458 -1.05294 D71 1.07100 -0.00005 -0.00338 -0.01877 -0.02215 1.04885 D72 -3.11855 -0.00012 -0.00377 -0.01996 -0.02373 3.14091 D73 -3.11847 -0.00005 -0.00398 -0.01964 -0.02362 3.14109 D74 -1.01911 0.00002 -0.00354 -0.01766 -0.02120 -1.04030 D75 1.07453 -0.00005 -0.00393 -0.01885 -0.02277 1.05176 D76 1.06575 -0.00015 -0.00453 -0.02068 -0.02521 1.04054 D77 -3.11807 -0.00007 -0.00409 -0.01870 -0.02279 -3.14086 D78 -1.02443 -0.00014 -0.00448 -0.01989 -0.02436 -1.04879 D79 3.06501 0.00013 0.00011 0.00443 0.00453 3.06954 D80 -0.08038 0.00005 0.00012 0.00259 0.00270 -0.07769 D81 0.01835 0.00001 0.00034 -0.00053 -0.00018 0.01816 D82 -3.12705 -0.00007 0.00036 -0.00237 -0.00201 -3.12906 D83 -3.06806 -0.00001 0.00008 -0.00263 -0.00256 -3.07062 D84 0.06531 -0.00007 -0.00000 -0.00367 -0.00368 0.06163 D85 -0.02306 0.00002 -0.00016 0.00188 0.00172 -0.02134 D86 3.11031 -0.00003 -0.00025 0.00084 0.00060 3.11091 D87 -0.00311 -0.00005 -0.00032 -0.00150 -0.00182 -0.00493 D88 3.13299 -0.00001 0.00002 -0.00001 0.00001 3.13299 D89 -3.14090 0.00003 -0.00033 0.00035 0.00001 -3.14089 D90 -0.00481 0.00007 0.00001 0.00184 0.00184 -0.00297 D91 -0.00763 0.00005 0.00011 0.00215 0.00226 -0.00538 D92 3.13877 0.00003 0.00003 0.00091 0.00094 3.13971 D93 3.13948 0.00001 -0.00023 0.00065 0.00042 3.13990 D94 0.00270 -0.00001 -0.00031 -0.00058 -0.00090 0.00180 D95 0.00290 -0.00001 0.00007 -0.00080 -0.00073 0.00217 D96 -3.13165 0.00000 0.00014 -0.00092 -0.00078 -3.13243 D97 3.13968 -0.00000 0.00015 0.00043 0.00058 3.14026 D98 0.00513 0.00002 0.00022 0.00032 0.00053 0.00566 D99 0.01263 -0.00001 -0.00004 -0.00120 -0.00124 0.01139 D100 -3.12065 0.00004 0.00005 -0.00016 -0.00011 -3.12076 D101 -3.13596 -0.00003 -0.00011 -0.00108 -0.00119 -3.13715 D102 0.01394 0.00003 -0.00002 -0.00004 -0.00006 0.01388 D103 3.09526 0.00028 0.00078 0.00940 0.01006 3.10532 D104 -0.06453 0.00030 0.00077 0.01024 0.01091 -0.05363 D105 -0.00525 -0.00012 -0.00181 -0.00771 -0.00951 -0.01476 D106 3.11814 -0.00010 -0.00182 -0.00687 -0.00866 3.10947 D107 -3.09921 -0.00014 0.00046 -0.00666 -0.00630 -3.10551 D108 0.04069 -0.00023 0.00201 -0.00861 -0.00669 0.03400 D109 0.00013 0.00017 0.00308 0.01051 0.01358 0.01371 D110 3.14003 0.00008 0.00462 0.00855 0.01319 -3.12996 D111 0.00595 -0.00001 -0.00095 -0.00018 -0.00116 0.00479 D112 3.13580 0.00002 0.00023 0.00113 0.00136 3.13716 D113 -3.11752 -0.00003 -0.00095 -0.00104 -0.00203 -3.11955 D114 0.01234 -0.00001 0.00024 0.00027 0.00049 0.01282 D115 -0.00146 0.00009 0.00245 0.00537 0.00783 0.00637 D116 3.13281 0.00013 0.00261 0.00631 0.00892 -3.14145 D117 -3.13121 0.00006 0.00126 0.00404 0.00528 -3.12593 D118 0.00305 0.00010 0.00141 0.00498 0.00638 0.00943 D119 -0.00368 -0.00004 -0.00117 -0.00257 -0.00373 -0.00741 D120 3.14126 -0.00001 -0.00129 -0.00192 -0.00322 3.13804 D121 -3.13796 -0.00008 -0.00133 -0.00351 -0.00483 3.14040 D122 0.00699 -0.00005 -0.00144 -0.00286 -0.00432 0.00267 D123 0.00434 -0.00009 -0.00160 -0.00540 -0.00703 -0.00269 D124 -3.13557 -0.00000 -0.00313 -0.00347 -0.00664 3.14097 D125 -3.14058 -0.00012 -0.00148 -0.00604 -0.00753 3.13507 D126 0.00269 -0.00003 -0.00301 -0.00411 -0.00714 -0.00445 D127 3.05876 0.00024 0.00672 0.01094 0.01768 3.07644 D128 -0.10742 0.00047 0.01222 0.02403 0.03628 -0.07114 D129 -0.01898 0.00039 0.00259 0.01916 0.02173 0.00276 D130 3.09803 0.00062 0.00810 0.03224 0.04034 3.13836 D131 -3.06854 -0.00027 -0.00587 -0.00756 -0.01344 -3.08198 D132 0.08555 -0.00023 -0.00802 -0.01013 -0.01815 0.06739 D133 0.00896 -0.00027 -0.00097 -0.01432 -0.01532 -0.00636 D134 -3.12014 -0.00023 -0.00312 -0.01689 -0.02004 -3.14017 D135 0.01429 -0.00025 -0.00199 -0.01079 -0.01276 0.00153 D136 -3.13853 -0.00010 0.00045 -0.00393 -0.00346 3.14120 D137 -3.10281 -0.00048 -0.00752 -0.02377 -0.03128 -3.13409 D138 0.02755 -0.00033 -0.00507 -0.01691 -0.02198 0.00557 D139 0.00104 -0.00002 -0.00031 -0.00309 -0.00338 -0.00234 D140 3.13873 0.00002 -0.00045 -0.00015 -0.00060 3.13814 D141 -3.12926 -0.00017 -0.00277 -0.00999 -0.01273 3.14119 D142 0.00843 -0.00013 -0.00291 -0.00705 -0.00995 -0.00152 D143 -0.01096 0.00014 0.00189 0.00788 0.00976 -0.00120 D144 3.12427 0.00017 0.00150 0.00934 0.01082 3.13509 D145 3.13453 0.00011 0.00203 0.00493 0.00697 3.14151 D146 -0.01342 0.00013 0.00164 0.00640 0.00803 -0.00539 D147 0.00585 0.00001 -0.00124 0.00110 -0.00017 0.00568 D148 3.13515 -0.00002 0.00086 0.00361 0.00445 3.13960 D149 -3.12942 -0.00001 -0.00085 -0.00035 -0.00122 -3.13064 D150 -0.00012 -0.00005 0.00125 0.00216 0.00340 0.00328 D151 3.05937 0.00076 0.01966 0.04213 0.06147 3.12084 D152 -0.10521 0.00102 0.02710 0.05507 0.08192 -0.02329 D153 -0.01674 0.00060 -0.00011 0.01708 0.01702 0.00027 D154 3.10186 0.00086 0.00734 0.03002 0.03747 3.13933 D155 -3.09616 -0.00057 -0.01842 -0.03869 -0.05741 3.12961 D156 0.05092 -0.00117 -0.02193 -0.06140 -0.08354 -0.03262 D157 -0.01851 -0.00047 0.00006 -0.01419 -0.01413 -0.03264 D158 3.12857 -0.00106 -0.00345 -0.03690 -0.04026 3.08831 D159 0.03044 -0.00027 0.00014 -0.00638 -0.00629 0.02415 D160 -3.12545 -0.00009 0.00317 0.00072 0.00389 -3.12157 D161 -3.08838 -0.00053 -0.00727 -0.01919 -0.02656 -3.11493 D162 0.03891 -0.00035 -0.00424 -0.01208 -0.01638 0.02254 D163 -0.00857 -0.00022 -0.00011 -0.00769 -0.00778 -0.01635 D164 3.13214 0.00010 0.00253 0.00483 0.00739 3.13953 D165 -3.13576 -0.00041 -0.00317 -0.01482 -0.01802 3.12940 D166 0.00495 -0.00008 -0.00053 -0.00231 -0.00285 0.00209 D167 -0.02655 0.00035 0.00013 0.01052 0.01068 -0.01588 D168 3.13054 0.00046 0.00301 0.01655 0.01953 -3.13311 D169 3.11592 0.00002 -0.00251 -0.00200 -0.00448 3.11144 D170 -0.01017 0.00013 0.00037 0.00403 0.00437 -0.00579 D171 0.04041 -0.00001 -0.00007 0.00045 0.00033 0.04074 D172 -3.10660 0.00057 0.00342 0.02284 0.02617 -3.08043 D173 -3.11658 -0.00012 -0.00293 -0.00554 -0.00848 -3.12506 D174 0.01959 0.00046 0.00055 0.01685 0.01737 0.03696 Item Value Threshold Converged? Maximum Force 0.002477 0.000450 NO RMS Force 0.000572 0.000300 NO Maximum Displacement 0.807480 0.001800 NO RMS Displacement 0.160386 0.001200 NO Predicted change in Energy=-1.692652D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.787445 0.283293 -0.258030 2 8 0 0.127329 1.512157 -0.941098 3 6 0 1.280533 0.837406 -1.529662 4 6 0 0.988585 -0.593431 -1.110635 5 6 0 1.922878 -1.303947 -0.215371 6 8 0 2.676743 -0.798252 0.594450 7 8 0 1.798164 -2.664330 -0.354997 8 6 0 2.607806 -3.452136 0.538777 9 6 0 2.359782 -4.915663 0.217757 10 1 0 1.305164 -5.176180 0.359200 11 1 0 2.632251 -5.141736 -0.818789 12 1 0 2.960957 -5.550330 0.878963 13 1 0 3.659448 -3.177969 0.401905 14 1 0 2.341046 -3.208254 1.573240 15 1 0 0.698725 -1.224114 -1.950777 16 6 0 2.580438 1.526835 -1.156694 17 6 0 3.792616 1.017529 -1.639725 18 6 0 4.992962 1.675219 -1.386586 19 6 0 5.001743 2.860660 -0.648642 20 6 0 3.799580 3.380888 -0.174878 21 6 0 2.595095 2.722349 -0.432598 22 1 0 1.658638 3.139549 -0.079229 23 1 0 3.792969 4.307826 0.393611 24 1 0 5.939083 3.373829 -0.449130 25 1 0 5.924807 1.260313 -1.762975 26 1 0 3.796973 0.094193 -2.215180 27 1 0 1.162980 0.924062 -2.618410 28 6 0 -0.426813 -0.182979 1.481853 29 6 0 0.479706 0.599726 2.208022 30 6 0 0.748251 0.306101 3.543757 31 6 0 0.121881 -0.772028 4.167402 32 6 0 -0.771779 -1.563541 3.446176 33 6 0 -1.045974 -1.274287 2.109103 34 1 0 -1.743366 -1.899507 1.560011 35 1 0 -1.262044 -2.408149 3.923855 36 1 0 0.333148 -0.998593 5.209320 37 1 0 1.456952 0.919354 4.093761 38 1 0 0.989614 1.429033 1.729239 39 6 0 -2.165285 1.558332 0.087442 40 6 0 -2.341319 2.712310 -0.698060 41 6 0 -3.406037 3.584620 -0.465767 42 6 0 -4.319690 3.328210 0.556447 43 6 0 -4.159977 2.188843 1.342933 44 6 0 -3.097327 1.316229 1.106041 45 1 0 -2.996870 0.436910 1.736349 46 1 0 -4.859468 1.976609 2.148100 47 1 0 -5.146785 4.009981 0.738593 48 1 0 -3.518174 4.469661 -1.087899 49 1 0 -1.638659 2.931982 -1.491510 50 6 0 -1.884398 -0.991690 -1.076565 51 6 0 -3.076147 -0.631039 -1.718858 52 6 0 -3.867830 -1.597206 -2.345195 53 6 0 -3.495971 -2.938017 -2.314162 54 6 0 -2.313960 -3.311685 -1.668814 55 6 0 -1.504888 -2.346490 -1.077747 56 1 0 -0.562198 -2.649242 -0.631228 57 1 0 -2.009875 -4.354961 -1.645282 58 1 0 -4.113857 -3.688703 -2.800217 59 1 0 -4.779045 -1.293154 -2.853836 60 1 0 -3.395407 0.404874 -1.732602 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1503353 0.1149010 0.0938802 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3631.3336911273 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.49D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93710/Gau-95540.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999417 -0.024658 -0.003602 0.023346 Ang= -3.91 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.33560995 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T 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 15 0.000864101 0.001947063 0.000073610 2 8 -0.000683545 0.000623548 0.001587869 3 6 -0.000177196 -0.000200491 -0.000264561 4 6 0.001388410 0.001305311 -0.000907459 5 6 -0.002486883 0.000994132 0.000786872 6 8 0.001495817 -0.000799981 -0.002697750 7 8 -0.000077970 -0.001245008 0.001307963 8 6 0.000047489 -0.000969165 -0.000634985 9 6 -0.000066260 0.000003892 0.000113079 10 1 0.000016886 -0.000158708 0.000021169 11 1 -0.000161785 -0.000197475 0.000020176 12 1 -0.000032161 0.000226771 0.000162597 13 1 -0.000063674 0.000219899 -0.000186041 14 1 0.000144279 0.000281951 -0.000088471 15 1 0.000213343 -0.000946260 0.000169677 16 6 -0.001177218 0.000813943 0.000816254 17 6 0.000722766 0.001056250 -0.000050527 18 6 0.000824105 0.000098736 -0.000313520 19 6 0.000165979 -0.000798015 0.000622381 20 6 -0.000642389 -0.000450888 0.000504723 21 6 -0.000184816 0.000425390 -0.000714267 22 1 -0.000370002 0.000166923 0.000066878 23 1 0.000058153 0.000068795 -0.000075686 24 1 -0.000081189 0.000113804 -0.000053661 25 1 -0.000130560 0.000101307 -0.000041285 26 1 -0.000075502 -0.000115691 0.000032847 27 1 -0.000552896 -0.000126680 0.000083418 28 6 -0.000433585 0.000477415 -0.001344205 29 6 0.000078495 -0.000016656 0.001212935 30 6 0.000048062 -0.000718940 0.000762099 31 6 -0.000205108 -0.000808340 -0.000728409 32 6 -0.000071910 -0.000254653 -0.001138184 33 6 0.000975893 0.000469856 -0.000144823 34 1 -0.000416447 -0.000244169 0.000126163 35 1 0.000019028 0.000092833 0.000112084 36 1 0.000042701 0.000138804 0.000089915 37 1 0.000077279 0.000185366 -0.000063902 38 1 -0.000243687 0.000129404 0.000079901 39 6 0.002314999 -0.000076440 0.001222591 40 6 0.000506709 -0.000885055 -0.001455945 41 6 -0.000521039 0.000598915 0.000956071 42 6 -0.000511417 0.000413083 0.000716909 43 6 -0.000477285 -0.000641709 -0.000949847 44 6 -0.000668329 -0.000828303 -0.001870687 45 1 -0.000319864 0.000236273 0.000701767 46 1 0.000114791 0.000220297 0.000125122 47 1 0.000172838 -0.000060653 0.000045625 48 1 -0.000029964 -0.000182024 -0.000112968 49 1 0.000754015 -0.000165210 0.000442569 50 6 0.000616250 -0.001190816 0.000429763 51 6 -0.001331994 0.000360288 0.000833274 52 6 -0.000613275 0.000584738 0.001064708 53 6 0.000853834 0.000391702 -0.001119604 54 6 0.000118363 0.001444089 -0.000557650 55 6 0.001078302 -0.002435152 0.000870300 56 1 -0.000917689 0.000533671 -0.000278839 57 1 -0.000116478 0.000003871 0.000075982 58 1 -0.000297219 -0.000208812 -0.000173171 59 1 0.000035686 -0.000145757 -0.000080320 60 1 0.000390759 0.000142734 -0.000190522 ------------------------------------------------------------------- Cartesian Forces: Max 0.002697750 RMS 0.000724777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003714678 RMS 0.000570666 Search for a local minimum. Step number 13 out of a maximum of 359 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 12 13 DE= -1.55D-03 DEPred=-1.69D-03 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 5.97D-01 DXNew= 5.0454D+00 1.7903D+00 Trust test= 9.14D-01 RLast= 5.97D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 0 1 1 1 0 Eigenvalues --- 0.00215 0.00309 0.00412 0.00519 0.00572 Eigenvalues --- 0.00762 0.00878 0.01396 0.01479 0.01549 Eigenvalues --- 0.01804 0.01868 0.02032 0.02183 0.02367 Eigenvalues --- 0.02558 0.02686 0.02816 0.02832 0.02834 Eigenvalues --- 0.02836 0.02841 0.02841 0.02842 0.02844 Eigenvalues --- 0.02846 0.02851 0.02853 0.02857 0.02857 Eigenvalues --- 0.02858 0.02858 0.02860 0.02861 0.02864 Eigenvalues --- 0.02866 0.02867 0.02868 0.02869 0.02870 Eigenvalues --- 0.02871 0.02873 0.02875 0.02877 0.02891 Eigenvalues --- 0.02926 0.03260 0.03722 0.03969 0.04398 Eigenvalues --- 0.04628 0.05239 0.05487 0.05537 0.05608 Eigenvalues --- 0.05816 0.06323 0.06705 0.08462 0.09113 Eigenvalues --- 0.10748 0.11367 0.13670 0.14302 0.15644 Eigenvalues --- 0.15932 0.15965 0.15987 0.15994 0.15994 Eigenvalues --- 0.15997 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16015 Eigenvalues --- 0.16046 0.16092 0.16744 0.17234 0.18551 Eigenvalues --- 0.20941 0.21894 0.21927 0.21985 0.21993 Eigenvalues --- 0.22000 0.22001 0.22006 0.22013 0.22016 Eigenvalues --- 0.22108 0.22641 0.22713 0.23272 0.23509 Eigenvalues --- 0.23797 0.24201 0.24511 0.24696 0.25022 Eigenvalues --- 0.25848 0.26157 0.27284 0.28020 0.28938 Eigenvalues --- 0.29215 0.30194 0.31345 0.31575 0.31721 Eigenvalues --- 0.31882 0.32034 0.32054 0.32089 0.32214 Eigenvalues --- 0.32343 0.32996 0.33111 0.33142 0.33178 Eigenvalues --- 0.33205 0.33237 0.33244 0.33254 0.33263 Eigenvalues --- 0.33278 0.33288 0.33300 0.33306 0.33314 Eigenvalues --- 0.33458 0.33613 0.33674 0.34078 0.34400 Eigenvalues --- 0.35160 0.38191 0.42860 0.50311 0.50417 Eigenvalues --- 0.50461 0.50562 0.50599 0.50808 0.50916 Eigenvalues --- 0.51426 0.52236 0.54353 0.55934 0.56299 Eigenvalues --- 0.56399 0.56407 0.56508 0.56599 0.56610 Eigenvalues --- 0.56650 0.56718 0.56832 0.56924 0.56937 Eigenvalues --- 0.56999 0.57076 0.57271 0.99970 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 RFO step: Lambda=-1.01771909D-03. DidBck=F Rises=F RFO-DIIS coefs: 1.61239 -0.61239 Iteration 1 RMS(Cart)= 0.13885852 RMS(Int)= 0.00248653 Iteration 2 RMS(Cart)= 0.00557708 RMS(Int)= 0.00027879 Iteration 3 RMS(Cart)= 0.00001186 RMS(Int)= 0.00027874 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00027874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16973 -0.00012 -0.00343 -0.00383 -0.00747 3.16226 R2 4.07492 -0.00042 0.00477 0.00511 0.00944 4.08436 R3 3.47147 0.00100 0.00276 0.00323 0.00598 3.47746 R4 3.60711 -0.00160 -0.00198 -0.00899 -0.01098 3.59613 R5 3.53479 -0.00097 -0.00455 -0.00530 -0.00985 3.52495 R6 2.75898 -0.00070 -0.00023 -0.00114 -0.00088 2.75811 R7 2.87096 0.00193 -0.00077 0.00557 0.00518 2.87614 R8 2.86851 -0.00095 0.00422 -0.00352 0.00069 2.86920 R9 2.07586 -0.00029 -0.00015 -0.00012 -0.00027 2.07559 R10 2.78966 0.00144 -0.00465 0.00487 0.00021 2.78987 R11 2.05938 -0.00074 0.00255 -0.00332 -0.00077 2.05862 R12 2.29883 -0.00021 -0.00034 -0.00002 -0.00037 2.29847 R13 2.59498 -0.00115 0.00048 -0.00141 -0.00094 2.59405 R14 2.72212 0.00074 0.00065 0.00133 0.00197 2.72409 R15 2.86995 -0.00041 0.00013 -0.00109 -0.00096 2.86899 R16 2.06996 -0.00026 0.00036 -0.00033 0.00003 2.07000 R17 2.07074 -0.00026 -0.00029 -0.00018 -0.00047 2.07027 R18 2.07017 -0.00010 0.00004 0.00013 0.00017 2.07035 R19 2.06990 -0.00024 0.00045 -0.00044 0.00001 2.06991 R20 2.07130 -0.00027 0.00052 -0.00059 -0.00007 2.07123 R21 2.64703 0.00050 -0.00090 0.00097 0.00008 2.64710 R22 2.64142 0.00003 -0.00060 0.00089 0.00029 2.64171 R23 2.63036 0.00040 -0.00040 0.00080 0.00040 2.63077 R24 2.05600 -0.00013 0.00072 -0.00015 0.00057 2.05657 R25 2.63880 0.00109 -0.00160 0.00218 0.00058 2.63938 R26 2.05464 -0.00015 0.00020 -0.00016 0.00004 2.05468 R27 2.63228 0.00080 -0.00061 0.00137 0.00076 2.63304 R28 2.05429 -0.00014 0.00021 -0.00014 0.00007 2.05437 R29 2.63945 0.00068 -0.00131 0.00157 0.00026 2.63971 R30 2.05489 -0.00012 0.00017 0.00001 0.00017 2.05506 R31 2.04918 0.00040 -0.00122 0.00166 0.00044 2.04962 R32 2.64678 0.00085 0.00033 0.00132 0.00166 2.64844 R33 2.65085 0.00049 -0.00275 0.00130 -0.00144 2.64941 R34 2.63379 0.00065 -0.00184 0.00154 -0.00030 2.63349 R35 2.05015 0.00002 0.00020 0.00042 0.00062 2.05077 R36 2.63455 0.00108 -0.00008 0.00195 0.00186 2.63641 R37 2.05350 -0.00019 0.00023 -0.00023 -0.00000 2.05350 R38 2.63567 0.00079 -0.00205 0.00203 -0.00003 2.63564 R39 2.05412 -0.00017 0.00010 -0.00015 -0.00005 2.05407 R40 2.63657 0.00098 0.00016 0.00157 0.00173 2.63830 R41 2.05442 -0.00011 0.00021 0.00002 0.00024 2.05466 R42 2.05169 -0.00029 0.00058 -0.00023 0.00035 2.05204 R43 2.65886 -0.00090 -0.00344 -0.00044 -0.00388 2.65498 R44 2.64890 0.00179 -0.00075 0.00307 0.00232 2.65121 R45 2.63785 0.00086 0.00026 0.00150 0.00176 2.63961 R46 2.04541 0.00083 -0.00072 0.00292 0.00220 2.04760 R47 2.63576 0.00038 -0.00128 0.00099 -0.00029 2.63548 R48 2.05531 -0.00017 0.00027 -0.00021 0.00005 2.05536 R49 2.63359 0.00124 -0.00010 0.00248 0.00238 2.63598 R50 2.05457 -0.00016 0.00018 -0.00016 0.00002 2.05460 R51 2.63669 0.00060 -0.00181 0.00140 -0.00041 2.63628 R52 2.05505 -0.00020 0.00014 -0.00024 -0.00011 2.05494 R53 2.05327 -0.00077 0.00088 -0.00121 -0.00034 2.05294 R54 2.64756 0.00126 -0.00188 0.00260 0.00076 2.64832 R55 2.65875 0.00020 -0.00077 0.00083 0.00011 2.65886 R56 2.64057 0.00029 -0.00032 0.00073 0.00040 2.64097 R57 2.04862 -0.00038 0.00187 -0.00147 0.00041 2.04902 R58 2.63006 0.00119 -0.00156 0.00225 0.00064 2.63070 R59 2.05405 -0.00016 0.00002 -0.00008 -0.00006 2.05399 R60 2.64106 0.00023 0.00100 0.00025 0.00121 2.64226 R61 2.05413 -0.00009 0.00015 0.00008 0.00024 2.05436 R62 2.62907 0.00179 -0.00220 0.00349 0.00130 2.63037 R63 2.05403 -0.00013 -0.00011 0.00000 -0.00011 2.05392 R64 2.05251 -0.00091 0.00362 -0.00394 -0.00032 2.05219 A1 1.25315 0.00071 -0.00047 0.00328 0.00311 1.25626 A2 2.05396 0.00033 0.00125 0.00635 0.00777 2.06174 A3 1.54879 -0.00105 0.01231 -0.01075 0.00267 1.55146 A4 2.26658 -0.00049 -0.01162 -0.00771 -0.01989 2.24669 A5 1.68061 -0.00069 -0.01987 -0.00193 -0.02105 1.65957 A6 2.78666 -0.00027 0.02010 -0.00425 0.01404 2.80070 A7 1.60366 0.00004 0.00249 0.01384 0.01590 1.61955 A8 1.71109 0.00078 -0.00836 -0.00193 -0.00930 1.70179 A9 1.93539 0.00023 0.00731 0.00597 0.01344 1.94883 A10 1.68222 0.00011 0.00597 -0.00518 -0.00072 1.68150 A11 1.83004 -0.00033 0.00107 -0.00294 -0.00300 1.82704 A12 1.74395 0.00038 0.00073 0.00434 0.00496 1.74891 A13 1.94707 -0.00156 0.00683 -0.00652 0.00041 1.94748 A14 1.85310 0.00019 0.00689 -0.00968 -0.00292 1.85017 A15 2.12298 0.00179 -0.00388 0.01197 0.00818 2.13116 A16 1.90402 -0.00018 -0.00748 0.00209 -0.00555 1.89848 A17 1.87479 -0.00070 -0.00113 -0.00464 -0.00585 1.86895 A18 1.45495 -0.00076 -0.00182 -0.00656 -0.00902 1.44593 A19 2.06823 -0.00095 -0.01159 -0.00877 -0.02025 2.04798 A20 1.89763 0.00073 0.00991 0.00614 0.01636 1.91399 A21 2.09318 0.00154 -0.00553 0.01105 0.00526 2.09844 A22 1.96441 -0.00033 0.00394 -0.00476 -0.00053 1.96388 A23 1.93620 -0.00033 0.00455 0.00089 0.00537 1.94157 A24 2.20912 0.00356 -0.00941 0.01552 0.00596 2.21508 A25 1.93657 0.00014 -0.00074 0.00300 0.00210 1.93867 A26 2.13624 -0.00371 0.00954 -0.01880 -0.00942 2.12682 A27 2.01270 0.00030 -0.00233 0.00140 -0.00092 2.01178 A28 1.87978 -0.00014 0.00167 -0.00096 0.00071 1.88049 A29 1.90202 0.00005 -0.00110 0.00032 -0.00078 1.90124 A30 1.90413 0.00010 -0.00169 0.00078 -0.00091 1.90322 A31 1.95151 -0.00003 -0.00050 -0.00069 -0.00119 1.95031 A32 1.95440 -0.00010 0.00103 -0.00114 -0.00011 1.95429 A33 1.87127 0.00012 0.00047 0.00176 0.00223 1.87350 A34 1.93810 -0.00002 0.00129 -0.00047 0.00082 1.93892 A35 1.93724 -0.00011 0.00026 -0.00061 -0.00035 1.93689 A36 1.91868 0.00005 -0.00138 0.00094 -0.00044 1.91824 A37 1.88870 0.00011 0.00035 0.00091 0.00127 1.88996 A38 1.88854 -0.00002 -0.00036 -0.00031 -0.00067 1.88787 A39 1.89117 -0.00001 -0.00019 -0.00047 -0.00065 1.89051 A40 2.08427 -0.00018 -0.00194 -0.00262 -0.00457 2.07970 A41 2.12319 -0.00035 0.00384 0.00055 0.00438 2.12757 A42 2.07207 0.00051 -0.00167 0.00179 0.00012 2.07219 A43 2.10803 -0.00025 0.00149 -0.00152 -0.00002 2.10800 A44 2.08797 0.00014 -0.00124 0.00087 -0.00036 2.08761 A45 2.08717 0.00011 -0.00026 0.00063 0.00037 2.08754 A46 2.09746 -0.00002 -0.00044 0.00052 0.00009 2.09755 A47 2.08958 -0.00007 0.00045 -0.00084 -0.00039 2.08919 A48 2.09614 0.00009 -0.00000 0.00031 0.00031 2.09645 A49 2.08446 -0.00002 -0.00054 0.00029 -0.00025 2.08421 A50 2.09804 0.00005 0.00010 0.00021 0.00032 2.09836 A51 2.10068 -0.00003 0.00044 -0.00051 -0.00007 2.10061 A52 2.10064 -0.00013 0.00063 -0.00060 0.00003 2.10068 A53 2.09604 0.00009 -0.00041 0.00031 -0.00010 2.09594 A54 2.08648 0.00004 -0.00022 0.00029 0.00006 2.08655 A55 2.10353 -0.00009 0.00054 -0.00053 0.00001 2.10353 A56 2.08153 0.00004 0.00019 0.00088 0.00106 2.08260 A57 2.09809 0.00005 -0.00074 -0.00035 -0.00109 2.09700 A58 2.06720 -0.00142 -0.00531 -0.00262 -0.00801 2.05918 A59 2.13450 0.00138 0.00641 0.00190 0.00823 2.14273 A60 2.08128 0.00004 -0.00077 0.00081 -0.00002 2.08126 A61 2.09886 0.00001 0.00098 -0.00064 0.00035 2.09921 A62 2.09737 -0.00009 0.00055 -0.00072 -0.00017 2.09719 A63 2.08683 0.00008 -0.00152 0.00134 -0.00019 2.08664 A64 2.10025 0.00000 -0.00023 0.00011 -0.00013 2.10013 A65 2.08500 -0.00006 0.00038 -0.00032 0.00007 2.08507 A66 2.09789 0.00006 -0.00014 0.00019 0.00006 2.09795 A67 2.08912 -0.00005 -0.00101 0.00038 -0.00064 2.08847 A68 2.09745 0.00001 0.00052 -0.00025 0.00027 2.09772 A69 2.09660 0.00004 0.00049 -0.00011 0.00038 2.09698 A70 2.09882 -0.00008 0.00126 -0.00070 0.00056 2.09937 A71 2.09744 0.00013 -0.00051 0.00088 0.00038 2.09781 A72 2.08692 -0.00005 -0.00075 -0.00019 -0.00094 2.08599 A73 2.09794 0.00009 -0.00028 0.00014 -0.00012 2.09781 A74 2.10062 0.00009 0.00089 -0.00000 0.00088 2.10149 A75 2.08463 -0.00017 -0.00061 -0.00015 -0.00076 2.08387 A76 2.13782 -0.00171 0.01481 -0.00861 0.00620 2.14402 A77 2.08991 0.00147 -0.01826 0.00794 -0.01031 2.07960 A78 2.05347 0.00025 0.00335 0.00102 0.00434 2.05781 A79 2.11187 0.00038 -0.00333 0.00136 -0.00202 2.10985 A80 2.08804 -0.00044 0.00099 -0.00256 -0.00159 2.08645 A81 2.08326 0.00006 0.00249 0.00116 0.00363 2.08689 A82 2.10217 -0.00021 0.00126 -0.00179 -0.00056 2.10161 A83 2.08515 0.00015 -0.00079 0.00124 0.00045 2.08560 A84 2.09587 0.00007 -0.00044 0.00055 0.00011 2.09598 A85 2.08153 0.00011 0.00087 0.00096 0.00182 2.08335 A86 2.10113 -0.00014 -0.00045 -0.00092 -0.00136 2.09977 A87 2.10052 0.00003 -0.00042 -0.00004 -0.00045 2.10007 A88 2.09759 -0.00007 -0.00171 0.00061 -0.00111 2.09648 A89 2.09864 -0.00007 0.00045 -0.00080 -0.00034 2.09830 A90 2.08694 0.00014 0.00126 0.00020 0.00146 2.08840 A91 2.11971 -0.00046 -0.00036 -0.00213 -0.00252 2.11720 A92 2.09421 0.00044 -0.00107 0.00171 0.00064 2.09486 A93 2.06923 0.00002 0.00146 0.00042 0.00188 2.07111 A94 2.12233 -0.00120 -0.00369 -0.00286 -0.00693 2.11540 A95 2.09270 0.00090 0.00254 0.00165 0.00382 2.09652 A96 2.06797 0.00030 0.00216 0.00126 0.00327 2.07123 A97 2.10533 0.00009 -0.00115 0.00038 -0.00072 2.10461 A98 2.09705 0.00006 0.00057 -0.00015 0.00031 2.09737 A99 2.08080 -0.00015 0.00071 -0.00023 0.00037 2.08117 A100 2.09989 -0.00007 -0.00062 -0.00049 -0.00111 2.09877 A101 2.08438 0.00006 -0.00045 0.00071 0.00025 2.08463 A102 2.09891 0.00001 0.00112 -0.00025 0.00086 2.09977 A103 2.08730 -0.00013 0.00144 -0.00076 0.00063 2.08793 A104 2.09841 0.00008 -0.00033 0.00040 0.00007 2.09848 A105 2.09738 0.00005 -0.00117 0.00050 -0.00068 2.09671 A106 2.09732 0.00043 -0.00105 0.00253 0.00150 2.09882 A107 2.09813 -0.00022 0.00027 -0.00119 -0.00093 2.09720 A108 2.08748 -0.00020 0.00068 -0.00116 -0.00050 2.08699 A109 2.10777 -0.00062 -0.00076 -0.00292 -0.00363 2.10414 A110 2.09691 0.00038 -0.00120 0.00231 0.00100 2.09791 A111 2.07832 0.00024 0.00186 0.00093 0.00267 2.08100 D1 0.03094 0.00009 0.00925 0.02656 0.03543 0.06637 D2 1.55952 -0.00046 -0.01486 0.02381 0.00938 1.56890 D3 -3.00594 -0.00012 -0.01779 0.01631 0.00070 -3.00525 D4 -1.30829 -0.00089 -0.00018 -0.00013 0.00031 -1.30798 D5 -0.02894 -0.00006 -0.00865 -0.02481 -0.03311 -0.06204 D6 2.07518 0.00111 -0.01844 -0.01739 -0.03546 2.03972 D7 -1.97686 0.00052 -0.01230 -0.01775 -0.02972 -2.00658 D8 -2.07296 -0.00060 -0.01602 -0.03196 -0.04779 -2.12075 D9 0.03115 0.00057 -0.02581 -0.02453 -0.05014 -0.01899 D10 2.26230 -0.00001 -0.01966 -0.02490 -0.04440 2.21790 D11 0.27646 -0.00092 -0.06822 -0.05924 -0.12785 0.14861 D12 2.38058 0.00025 -0.07802 -0.05182 -0.13021 2.25037 D13 -1.67146 -0.00033 -0.07187 -0.05218 -0.12446 -1.79593 D14 2.26842 -0.00078 -0.02215 -0.03964 -0.06155 2.20687 D15 -1.91065 0.00038 -0.03194 -0.03222 -0.06390 -1.97455 D16 0.32050 -0.00020 -0.02580 -0.03259 -0.05816 0.26234 D17 0.12550 -0.00022 0.06178 0.00785 0.07008 0.19558 D18 -3.03829 0.00002 0.07396 0.01241 0.08683 -2.95147 D19 1.39475 0.00021 0.05110 0.01027 0.06209 1.45684 D20 -1.76904 0.00045 0.06329 0.01482 0.07884 -1.69020 D21 -1.49431 0.00051 0.05194 0.02010 0.07075 -1.42356 D22 1.62508 0.00075 0.06413 0.02466 0.08750 1.71259 D23 3.04309 0.00001 0.04726 0.02529 0.07266 3.11575 D24 -0.12070 0.00025 0.05944 0.02984 0.08941 -0.03129 D25 0.47958 -0.00066 -0.05116 -0.04441 -0.09592 0.38365 D26 -2.73130 -0.00040 -0.05287 -0.03837 -0.09161 -2.82291 D27 0.18984 0.00008 0.00529 -0.01225 -0.00640 0.18344 D28 -3.02103 0.00034 0.00359 -0.00621 -0.00209 -3.02312 D29 2.53537 -0.00043 -0.04839 -0.03968 -0.08814 2.44722 D30 -0.67551 -0.00018 -0.05009 -0.03365 -0.08383 -0.75934 D31 -1.78921 -0.00003 -0.04114 -0.03493 -0.07616 -1.86538 D32 1.28310 0.00022 -0.04285 -0.02889 -0.07185 1.21125 D33 -1.18293 0.00090 -0.06810 0.06441 -0.00387 -1.18680 D34 1.93734 0.00098 -0.04051 0.06771 0.02693 1.96427 D35 -2.36427 -0.00023 -0.07344 0.04534 -0.02731 -2.39158 D36 0.75600 -0.00015 -0.04585 0.04864 0.00349 0.75949 D37 2.21783 0.00048 -0.05373 0.04153 -0.01216 2.20567 D38 -0.94508 0.00055 -0.02614 0.04483 0.01864 -0.92644 D39 0.45250 -0.00046 -0.04843 0.04463 -0.00426 0.44824 D40 -2.71041 -0.00039 -0.02084 0.04793 0.02654 -2.68387 D41 -0.04236 -0.00010 -0.01269 -0.03642 -0.04876 -0.09112 D42 -2.30983 -0.00164 -0.01225 -0.05015 -0.06227 -2.37210 D43 1.93611 -0.00009 -0.01836 -0.03550 -0.05379 1.88232 D44 0.03206 0.00008 0.00957 0.02752 0.03668 0.06874 D45 -2.04775 0.00136 0.02540 0.03960 0.06478 -1.98297 D46 1.90928 0.00057 0.01959 0.03151 0.05081 1.96009 D47 2.18034 -0.00057 0.01687 0.02989 0.04660 2.22693 D48 0.10052 0.00070 0.03270 0.04196 0.07469 0.17522 D49 -2.22563 -0.00009 0.02690 0.03387 0.06073 -2.16491 D50 -1.90679 -0.00023 0.00400 0.03565 0.03954 -1.86725 D51 2.29659 0.00105 0.01984 0.04773 0.06764 2.36422 D52 -0.02957 0.00025 0.01403 0.03964 0.05367 0.02410 D53 -3.13675 0.00082 0.01440 0.02287 0.03733 -3.09942 D54 -0.08810 0.00072 0.01706 0.01937 0.03649 -0.05161 D55 1.09650 0.00033 0.01019 0.01349 0.02361 1.12012 D56 -2.13803 0.00023 0.01284 0.00999 0.02277 -2.11526 D57 -1.11273 -0.00021 0.02565 0.00494 0.03060 -1.08213 D58 1.93591 -0.00031 0.02830 0.00145 0.02976 1.96567 D59 -1.27439 0.00035 -0.04788 0.03240 -0.01523 -1.28963 D60 1.81385 -0.00001 -0.06534 0.02587 -0.03919 1.77467 D61 0.45794 -0.00030 -0.06195 0.02495 -0.03729 0.42065 D62 -2.73700 -0.00066 -0.07941 0.01842 -0.06124 -2.79825 D63 2.79590 0.00046 -0.05639 0.03045 -0.02596 2.76994 D64 -0.39904 0.00010 -0.07385 0.02392 -0.04992 -0.44895 D65 -3.07517 0.00047 0.00650 0.02264 0.02918 -3.04599 D66 0.01569 0.00039 -0.01041 0.01761 0.00716 0.02285 D67 -3.12073 -0.00005 -0.00801 -0.00135 -0.00936 -3.13009 D68 -1.00046 -0.00014 -0.00826 -0.00257 -0.01083 -1.01129 D69 1.03744 0.00010 -0.00927 0.00016 -0.00911 1.02833 D70 -1.05294 -0.00005 -0.01505 -0.00379 -0.01884 -1.07178 D71 1.04885 -0.00000 -0.01357 -0.00336 -0.01692 1.03192 D72 3.14091 -0.00005 -0.01453 -0.00372 -0.01825 3.12266 D73 3.14109 -0.00001 -0.01447 -0.00316 -0.01762 3.12347 D74 -1.04030 0.00004 -0.01298 -0.00272 -0.01571 -1.05601 D75 1.05176 -0.00001 -0.01395 -0.00308 -0.01703 1.03473 D76 1.04054 -0.00008 -0.01544 -0.00413 -0.01958 1.02096 D77 -3.14086 -0.00003 -0.01396 -0.00370 -0.01766 3.12467 D78 -1.04879 -0.00007 -0.01492 -0.00406 -0.01898 -1.06777 D79 3.06954 -0.00003 0.00277 -0.00094 0.00183 3.07137 D80 -0.07769 -0.00010 0.00165 -0.00295 -0.00130 -0.07899 D81 0.01816 0.00010 -0.00011 0.00251 0.00240 0.02056 D82 -3.12906 0.00004 -0.00123 0.00050 -0.00073 -3.12979 D83 -3.07062 0.00004 -0.00156 0.00138 -0.00019 -3.07080 D84 0.06163 0.00001 -0.00225 0.00031 -0.00195 0.05968 D85 -0.02134 -0.00009 0.00105 -0.00232 -0.00127 -0.02260 D86 3.11091 -0.00012 0.00037 -0.00339 -0.00303 3.10788 D87 -0.00493 -0.00005 -0.00112 -0.00102 -0.00214 -0.00707 D88 3.13299 -0.00003 0.00000 -0.00077 -0.00076 3.13223 D89 -3.14089 0.00002 0.00001 0.00099 0.00099 -3.13989 D90 -0.00297 0.00004 0.00113 0.00124 0.00237 -0.00060 D91 -0.00538 -0.00002 0.00138 -0.00068 0.00070 -0.00468 D92 3.13971 0.00003 0.00058 0.00069 0.00126 3.14097 D93 3.13990 -0.00004 0.00026 -0.00094 -0.00068 3.13922 D94 0.00180 0.00001 -0.00055 0.00044 -0.00012 0.00169 D95 0.00217 0.00003 -0.00045 0.00088 0.00043 0.00260 D96 -3.13243 0.00004 -0.00048 0.00126 0.00077 -3.13166 D97 3.14026 -0.00002 0.00036 -0.00049 -0.00014 3.14013 D98 0.00566 -0.00000 0.00033 -0.00012 0.00021 0.00587 D99 0.01139 0.00002 -0.00076 0.00062 -0.00013 0.01126 D100 -3.12076 0.00005 -0.00007 0.00170 0.00163 -3.11913 D101 -3.13715 0.00001 -0.00073 0.00025 -0.00048 -3.13763 D102 0.01388 0.00004 -0.00004 0.00133 0.00129 0.01517 D103 3.10532 0.00036 0.00616 0.01076 0.01677 3.12210 D104 -0.05363 0.00035 0.00668 0.00956 0.01612 -0.03750 D105 -0.01476 0.00011 -0.00582 0.00633 0.00052 -0.01424 D106 3.10947 0.00010 -0.00531 0.00513 -0.00013 3.10934 D107 -3.10551 -0.00035 -0.00386 -0.01200 -0.01599 -3.12150 D108 0.03400 -0.00039 -0.00409 -0.01355 -0.01775 0.01625 D109 0.01371 -0.00013 0.00832 -0.00745 0.00087 0.01458 D110 -3.12996 -0.00016 0.00808 -0.00900 -0.00089 -3.13086 D111 0.00479 -0.00001 -0.00071 -0.00066 -0.00140 0.00339 D112 3.13716 -0.00006 0.00084 -0.00257 -0.00174 3.13542 D113 -3.11955 0.00000 -0.00125 0.00055 -0.00075 -3.12030 D114 0.01282 -0.00004 0.00030 -0.00137 -0.00109 0.01173 D115 0.00637 -0.00007 0.00479 -0.00393 0.00087 0.00724 D116 -3.14145 -0.00001 0.00546 -0.00178 0.00369 -3.13775 D117 -3.12593 -0.00003 0.00323 -0.00200 0.00121 -3.12472 D118 0.00943 0.00003 0.00391 0.00015 0.00404 0.01347 D119 -0.00741 0.00005 -0.00228 0.00279 0.00052 -0.00689 D120 3.13804 0.00008 -0.00197 0.00377 0.00178 3.13982 D121 3.14040 -0.00001 -0.00296 0.00064 -0.00230 3.13810 D122 0.00267 0.00002 -0.00265 0.00162 -0.00104 0.00163 D123 -0.00269 0.00004 -0.00430 0.00293 -0.00139 -0.00408 D124 3.14097 0.00008 -0.00407 0.00447 0.00035 3.14132 D125 3.13507 0.00002 -0.00461 0.00196 -0.00265 3.13243 D126 -0.00445 0.00005 -0.00437 0.00350 -0.00090 -0.00536 D127 3.07644 0.00027 0.01082 0.00257 0.01339 3.08983 D128 -0.07114 0.00009 0.02222 -0.00494 0.01727 -0.05387 D129 0.00276 -0.00004 0.01331 -0.00362 0.00968 0.01244 D130 3.13836 -0.00022 0.02470 -0.01113 0.01357 -3.13125 D131 -3.08198 -0.00011 -0.00823 -0.00221 -0.01047 -3.09245 D132 0.06739 -0.00007 -0.01112 -0.00085 -0.01199 0.05540 D133 -0.00636 0.00006 -0.00938 0.00314 -0.00626 -0.01262 D134 -3.14017 0.00010 -0.01227 0.00450 -0.00778 3.13523 D135 0.00153 -0.00001 -0.00781 0.00185 -0.00594 -0.00440 D136 3.14120 -0.00010 -0.00212 -0.00270 -0.00480 3.13640 D137 -3.13409 0.00017 -0.01915 0.00935 -0.00980 3.13929 D138 0.00557 0.00008 -0.01346 0.00480 -0.00866 -0.00309 D139 -0.00234 0.00003 -0.00207 0.00054 -0.00152 -0.00386 D140 3.13814 -0.00003 -0.00037 -0.00076 -0.00113 3.13701 D141 3.14119 0.00013 -0.00780 0.00512 -0.00267 3.13853 D142 -0.00152 0.00007 -0.00609 0.00382 -0.00227 -0.00379 D143 -0.00120 -0.00001 0.00597 -0.00104 0.00493 0.00373 D144 3.13509 0.00003 0.00662 0.00010 0.00670 -3.14139 D145 3.14151 0.00005 0.00427 0.00026 0.00454 -3.13714 D146 -0.00539 0.00008 0.00492 0.00140 0.00631 0.00092 D147 0.00568 -0.00004 -0.00011 -0.00086 -0.00099 0.00469 D148 3.13960 -0.00008 0.00273 -0.00220 0.00050 3.14011 D149 -3.13064 -0.00007 -0.00075 -0.00198 -0.00275 -3.13339 D150 0.00328 -0.00011 0.00208 -0.00332 -0.00125 0.00203 D151 3.12084 0.00007 0.03764 -0.00675 0.03077 -3.13157 D152 -0.02329 0.00016 0.05017 -0.00798 0.04211 0.01882 D153 0.00027 -0.00001 0.01042 -0.01001 0.00040 0.00067 D154 3.13933 0.00008 0.02295 -0.01124 0.01173 -3.13212 D155 3.12961 -0.00006 -0.03516 0.00421 -0.03116 3.09846 D156 -0.03262 0.00027 -0.05116 0.02284 -0.02848 -0.06110 D157 -0.03264 -0.00001 -0.00865 0.00735 -0.00125 -0.03389 D158 3.08831 0.00032 -0.02465 0.02599 0.00143 3.08974 D159 0.02415 0.00008 -0.00385 0.00710 0.00324 0.02739 D160 -3.12157 -0.00006 0.00238 -0.00130 0.00109 -3.12048 D161 -3.11493 -0.00001 -0.01626 0.00832 -0.00799 -3.12292 D162 0.02254 -0.00015 -0.01003 -0.00009 -0.01014 0.01240 D163 -0.01635 -0.00012 -0.00476 -0.00119 -0.00593 -0.02227 D164 3.13953 -0.00028 0.00453 -0.01198 -0.00743 3.13210 D165 3.12940 0.00003 -0.01103 0.00728 -0.00376 3.12564 D166 0.00209 -0.00013 -0.00175 -0.00351 -0.00526 -0.00317 D167 -0.01588 0.00008 0.00654 -0.00157 0.00498 -0.01089 D168 -3.13311 -0.00011 0.01196 -0.01071 0.00123 -3.13188 D169 3.11144 0.00024 -0.00274 0.00921 0.00649 3.11793 D170 -0.00579 0.00005 0.00268 0.00007 0.00274 -0.00305 D171 0.04074 -0.00002 0.00020 -0.00161 -0.00145 0.03929 D172 -3.08043 -0.00035 0.01603 -0.02007 -0.00409 -3.08452 D173 -3.12506 0.00017 -0.00519 0.00747 0.00227 -3.12279 D174 0.03696 -0.00015 0.01063 -0.01098 -0.00037 0.03659 Item Value Threshold Converged? Maximum Force 0.003715 0.000450 NO RMS Force 0.000571 0.000300 NO Maximum Displacement 0.573110 0.001800 NO RMS Displacement 0.140344 0.001200 NO Predicted change in Energy=-6.094701D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.769286 0.309248 -0.251147 2 8 0 0.198528 1.553654 -0.812437 3 6 0 1.319098 0.884787 -1.466013 4 6 0 1.002928 -0.564830 -1.126749 5 6 0 1.894035 -1.330374 -0.232637 6 8 0 2.648661 -0.879199 0.607815 7 8 0 1.707964 -2.681416 -0.388832 8 6 0 2.444416 -3.514100 0.528922 9 6 0 2.128168 -4.961290 0.196410 10 1 0 1.059924 -5.170103 0.321097 11 1 0 2.405919 -5.195932 -0.836831 12 1 0 2.686821 -5.628085 0.863202 13 1 0 3.513311 -3.298162 0.425364 14 1 0 2.157122 -3.256905 1.554358 15 1 0 0.728377 -1.148511 -2.004628 16 6 0 2.644458 1.528689 -1.099823 17 6 0 3.822890 1.042719 -1.680627 18 6 0 5.045966 1.660185 -1.433888 19 6 0 5.111223 2.783208 -0.606045 20 6 0 3.941876 3.281624 -0.035414 21 6 0 2.714774 2.662845 -0.285598 22 1 0 1.803878 3.065996 0.143493 23 1 0 3.978771 4.160932 0.603408 24 1 0 6.066000 3.265637 -0.412390 25 1 0 5.951074 1.263000 -1.886900 26 1 0 3.783038 0.167259 -2.325886 27 1 0 1.174380 1.035129 -2.544364 28 6 0 -0.452551 -0.340421 1.441162 29 6 0 0.414318 0.382818 2.271615 30 6 0 0.669813 -0.053176 3.570346 31 6 0 0.068542 -1.215295 4.054426 32 6 0 -0.785118 -1.946252 3.228466 33 6 0 -1.044804 -1.514954 1.926270 34 1 0 -1.711550 -2.095302 1.295551 35 1 0 -1.257057 -2.854100 3.596240 36 1 0 0.266613 -1.551377 5.068980 37 1 0 1.348662 0.514563 4.200962 38 1 0 0.904198 1.277535 1.901207 39 6 0 -2.088561 1.597254 0.219949 40 6 0 -2.150645 2.873285 -0.364679 41 6 0 -3.173406 3.764951 -0.033005 42 6 0 -4.158140 3.400076 0.884694 43 6 0 -4.115510 2.132874 1.466179 44 6 0 -3.093173 1.243931 1.133305 45 1 0 -3.082046 0.263622 1.601346 46 1 0 -4.876317 1.833781 2.183267 47 1 0 -4.951036 4.097040 1.144813 48 1 0 -3.196895 4.749009 -0.495671 49 1 0 -1.393796 3.170205 -1.080979 50 6 0 -1.908460 -0.809177 -1.215942 51 6 0 -3.073332 -0.314398 -1.817830 52 6 0 -3.923898 -1.166304 -2.527706 53 6 0 -3.639368 -2.526062 -2.617523 54 6 0 -2.482829 -3.031512 -2.015883 55 6 0 -1.613155 -2.179088 -1.341710 56 1 0 -0.693167 -2.579957 -0.926668 57 1 0 -2.247609 -4.090163 -2.088343 58 1 0 -4.305879 -3.189965 -3.162346 59 1 0 -4.812118 -0.759151 -3.003833 60 1 0 -3.319880 0.738888 -1.743649 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1498673 0.1144646 0.0943322 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3632.6091683344 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.51D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93710/Gau-95540.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999123 -0.037612 0.001212 0.018346 Ang= -4.80 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.33612330 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T 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 15 0.000554222 -0.000530709 -0.000079150 2 8 0.001022180 0.000174238 0.001317474 3 6 0.001205899 -0.000184295 -0.000252869 4 6 0.000927341 0.002204654 0.001105084 5 6 -0.003174299 -0.000233464 -0.001023195 6 8 0.001301462 -0.000648463 0.000560214 7 8 0.000118713 0.000745960 0.000924373 8 6 0.000153610 -0.000506017 0.000094054 9 6 -0.000081066 0.000208132 -0.000083127 10 1 0.000106322 -0.000022047 0.000141143 11 1 -0.000150128 -0.000166008 -0.000014258 12 1 -0.000054462 0.000158194 0.000117305 13 1 -0.000184852 0.000159067 -0.000205526 14 1 0.000156422 0.000229041 -0.000013115 15 1 0.000253952 -0.000831057 -0.000469270 16 6 -0.001370341 0.000479923 0.000031260 17 6 0.000537394 0.000532426 -0.000822074 18 6 0.000683323 -0.000115750 -0.000157830 19 6 0.000180745 -0.000524629 0.000421513 20 6 -0.000454018 -0.000164771 0.000331503 21 6 -0.000272127 0.000376859 -0.000740645 22 1 -0.000200180 0.000025454 -0.000159706 23 1 0.000097376 0.000090237 -0.000149757 24 1 -0.000073424 0.000137103 -0.000100321 25 1 -0.000147057 0.000068065 -0.000001466 26 1 -0.000134520 -0.000085835 0.000107226 27 1 -0.000248883 0.000038100 -0.000213116 28 6 -0.000847788 0.000559515 -0.000966125 29 6 -0.000098632 0.000195284 0.000735419 30 6 -0.000069116 -0.000579949 0.000277969 31 6 -0.000138496 -0.000612016 -0.000147333 32 6 -0.000033550 0.000105158 -0.000899078 33 6 0.000557386 0.000420382 -0.000260564 34 1 -0.000515765 -0.000425477 0.000220957 35 1 -0.000010691 0.000044466 0.000182539 36 1 0.000158781 0.000108413 0.000100637 37 1 0.000005340 0.000176839 -0.000084678 38 1 -0.000247305 0.000241620 0.000067823 39 6 0.001679097 -0.000109579 0.000057571 40 6 0.000078610 -0.000138714 -0.000221970 41 6 -0.000541060 0.000386770 0.000644901 42 6 -0.000400112 0.000209703 0.000723185 43 6 -0.000055593 -0.000456457 -0.000849291 44 6 -0.001325772 -0.000631472 -0.000307174 45 1 -0.000111913 -0.000148648 0.000282056 46 1 0.000076869 0.000092829 0.000165922 47 1 0.000145944 0.000020277 -0.000083321 48 1 -0.000028700 -0.000100869 -0.000197236 49 1 -0.000467427 -0.000405628 -0.000096030 50 6 0.000336017 -0.002194051 -0.000681263 51 6 0.000050158 0.001524171 0.000994086 52 6 -0.000485900 -0.000016147 0.001309118 53 6 0.001101862 -0.000164362 -0.001234781 54 6 0.000071073 0.001660216 -0.000601281 55 6 0.001103938 -0.001054198 0.001259904 56 1 -0.000733195 0.000057973 -0.000246135 57 1 -0.000068327 0.000050503 0.000051896 58 1 -0.000172704 -0.000254351 -0.000019548 59 1 0.000073530 -0.000136030 -0.000120408 60 1 0.000159839 -0.000040579 -0.000723493 ------------------------------------------------------------------- Cartesian Forces: Max 0.003174299 RMS 0.000623112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002366095 RMS 0.000462249 Search for a local minimum. Step number 14 out of a maximum of 359 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 13 14 DE= -5.13D-04 DEPred=-6.09D-04 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 4.85D-01 DXNew= 5.0454D+00 1.4542D+00 Trust test= 8.42D-01 RLast= 4.85D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 0 1 1 1 0 Eigenvalues --- 0.00238 0.00308 0.00374 0.00532 0.00584 Eigenvalues --- 0.00757 0.00831 0.01392 0.01479 0.01565 Eigenvalues --- 0.01769 0.01920 0.02037 0.02171 0.02363 Eigenvalues --- 0.02604 0.02674 0.02809 0.02832 0.02834 Eigenvalues --- 0.02839 0.02841 0.02841 0.02842 0.02844 Eigenvalues --- 0.02847 0.02849 0.02853 0.02854 0.02857 Eigenvalues --- 0.02858 0.02858 0.02860 0.02861 0.02864 Eigenvalues --- 0.02866 0.02866 0.02868 0.02868 0.02870 Eigenvalues --- 0.02871 0.02873 0.02875 0.02877 0.02879 Eigenvalues --- 0.02894 0.03216 0.03827 0.03986 0.04441 Eigenvalues --- 0.04650 0.05242 0.05481 0.05544 0.05613 Eigenvalues --- 0.06039 0.06562 0.06753 0.08397 0.09166 Eigenvalues --- 0.10738 0.11368 0.13671 0.14402 0.15825 Eigenvalues --- 0.15949 0.15964 0.15985 0.15993 0.15994 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16011 0.16024 Eigenvalues --- 0.16048 0.16115 0.16725 0.17767 0.18787 Eigenvalues --- 0.21004 0.21778 0.21956 0.21984 0.21993 Eigenvalues --- 0.21998 0.22000 0.22002 0.22014 0.22021 Eigenvalues --- 0.22096 0.22614 0.22668 0.23291 0.23507 Eigenvalues --- 0.23805 0.23976 0.24519 0.24688 0.25020 Eigenvalues --- 0.25787 0.27048 0.27100 0.28770 0.29022 Eigenvalues --- 0.29486 0.30537 0.31491 0.31575 0.31728 Eigenvalues --- 0.31929 0.32034 0.32056 0.32094 0.32199 Eigenvalues --- 0.32846 0.32994 0.33106 0.33161 0.33178 Eigenvalues --- 0.33210 0.33237 0.33243 0.33259 0.33263 Eigenvalues --- 0.33280 0.33290 0.33301 0.33306 0.33314 Eigenvalues --- 0.33458 0.33619 0.33749 0.34082 0.34202 Eigenvalues --- 0.34850 0.37522 0.42793 0.49960 0.50409 Eigenvalues --- 0.50433 0.50511 0.50611 0.50705 0.50975 Eigenvalues --- 0.51466 0.52062 0.53592 0.55864 0.56284 Eigenvalues --- 0.56326 0.56414 0.56511 0.56598 0.56611 Eigenvalues --- 0.56624 0.56722 0.56804 0.56923 0.56959 Eigenvalues --- 0.56998 0.57071 0.57115 1.00037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 RFO step: Lambda=-5.43595099D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.22080 -0.23169 0.01089 Iteration 1 RMS(Cart)= 0.05212230 RMS(Int)= 0.00027991 Iteration 2 RMS(Cart)= 0.00080310 RMS(Int)= 0.00004184 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00004184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16226 0.00084 -0.00159 0.00313 0.00152 3.16378 R2 4.08436 -0.00098 0.00200 -0.00403 -0.00210 4.08226 R3 3.47746 0.00048 0.00127 0.00282 0.00409 3.48155 R4 3.59613 0.00065 -0.00239 -0.00159 -0.00398 3.59216 R5 3.52495 -0.00030 -0.00209 -0.00449 -0.00659 3.51836 R6 2.75811 -0.00008 -0.00019 -0.00116 -0.00127 2.75684 R7 2.87614 -0.00106 0.00116 -0.00336 -0.00215 2.87399 R8 2.86920 -0.00171 0.00008 -0.00468 -0.00460 2.86460 R9 2.07559 -0.00014 -0.00006 -0.00079 -0.00085 2.07474 R10 2.78987 -0.00075 0.00013 -0.00237 -0.00224 2.78763 R11 2.05862 -0.00039 -0.00022 -0.00147 -0.00169 2.05693 R12 2.29847 0.00068 -0.00007 0.00075 0.00067 2.29914 R13 2.59405 -0.00068 -0.00021 -0.00162 -0.00184 2.59221 R14 2.72409 -0.00008 0.00042 0.00044 0.00086 2.72495 R15 2.86899 -0.00015 -0.00021 -0.00074 -0.00095 2.86803 R16 2.07000 -0.00032 0.00000 -0.00131 -0.00131 2.06869 R17 2.07027 -0.00026 -0.00010 -0.00111 -0.00120 2.06906 R18 2.07035 -0.00016 0.00004 -0.00067 -0.00063 2.06971 R19 2.06991 -0.00022 -0.00001 -0.00088 -0.00088 2.06902 R20 2.07123 -0.00020 -0.00003 -0.00083 -0.00085 2.07038 R21 2.64710 0.00035 0.00003 0.00093 0.00097 2.64807 R22 2.64171 -0.00043 0.00007 -0.00057 -0.00049 2.64122 R23 2.63077 0.00035 0.00010 0.00098 0.00107 2.63184 R24 2.05657 -0.00019 0.00011 -0.00054 -0.00043 2.05614 R25 2.63938 0.00068 0.00016 0.00163 0.00178 2.64116 R26 2.05468 -0.00016 0.00001 -0.00062 -0.00062 2.05406 R27 2.63304 0.00064 0.00018 0.00162 0.00180 2.63484 R28 2.05437 -0.00018 0.00001 -0.00070 -0.00069 2.05368 R29 2.63971 0.00032 0.00008 0.00086 0.00094 2.64065 R30 2.05506 -0.00019 0.00004 -0.00076 -0.00072 2.05434 R31 2.04962 0.00021 0.00012 0.00043 0.00054 2.05016 R32 2.64844 0.00025 0.00036 0.00104 0.00140 2.64984 R33 2.64941 0.00036 -0.00027 0.00073 0.00046 2.64986 R34 2.63349 0.00043 -0.00003 0.00095 0.00092 2.63440 R35 2.05077 0.00002 0.00013 -0.00019 -0.00006 2.05071 R36 2.63641 0.00043 0.00041 0.00137 0.00178 2.63819 R37 2.05350 -0.00019 -0.00000 -0.00079 -0.00080 2.05270 R38 2.63564 0.00067 0.00003 0.00148 0.00151 2.63714 R39 2.05407 -0.00018 -0.00001 -0.00073 -0.00074 2.05334 R40 2.63830 0.00051 0.00038 0.00141 0.00179 2.64009 R41 2.05466 -0.00018 0.00005 -0.00070 -0.00065 2.05401 R42 2.05204 -0.00053 0.00007 -0.00138 -0.00131 2.05072 R43 2.65498 0.00033 -0.00079 -0.00012 -0.00091 2.65407 R44 2.65121 0.00143 0.00053 0.00286 0.00339 2.65461 R45 2.63961 0.00077 0.00038 0.00175 0.00213 2.64175 R46 2.04760 -0.00045 0.00050 -0.00044 0.00005 2.04766 R47 2.63548 -0.00005 -0.00004 0.00044 0.00040 2.63587 R48 2.05536 -0.00021 0.00001 -0.00081 -0.00080 2.05456 R49 2.63598 0.00061 0.00053 0.00183 0.00235 2.63833 R50 2.05460 -0.00015 0.00000 -0.00065 -0.00065 2.05395 R51 2.63628 0.00012 -0.00006 0.00054 0.00049 2.63677 R52 2.05494 -0.00018 -0.00003 -0.00075 -0.00078 2.05417 R53 2.05294 -0.00023 -0.00009 -0.00042 -0.00051 2.05242 R54 2.64832 0.00108 0.00020 0.00203 0.00224 2.65056 R55 2.65886 0.00024 0.00004 0.00038 0.00043 2.65930 R56 2.64097 -0.00009 0.00009 0.00008 0.00017 2.64114 R57 2.04902 -0.00067 0.00006 -0.00081 -0.00076 2.04827 R58 2.63070 0.00118 0.00017 0.00254 0.00270 2.63341 R59 2.05399 -0.00017 -0.00001 -0.00072 -0.00073 2.05326 R60 2.64226 -0.00066 0.00025 -0.00048 -0.00024 2.64202 R61 2.05436 -0.00020 0.00005 -0.00074 -0.00069 2.05367 R62 2.63037 0.00141 0.00033 0.00295 0.00328 2.63365 R63 2.05392 -0.00009 -0.00002 -0.00047 -0.00050 2.05342 R64 2.05219 -0.00042 -0.00014 -0.00170 -0.00184 2.05035 A1 1.25626 0.00016 0.00070 -0.00025 0.00046 1.25673 A2 2.06174 0.00056 0.00169 0.00215 0.00389 2.06563 A3 1.55146 0.00017 0.00037 0.00449 0.00507 1.55653 A4 2.24669 -0.00105 -0.00419 -0.00865 -0.01294 2.23375 A5 1.65957 0.00116 -0.00429 0.00275 -0.00143 1.65814 A6 2.80070 0.00037 0.00274 0.00515 0.00761 2.80830 A7 1.61955 -0.00198 0.00347 -0.01051 -0.00709 1.61247 A8 1.70179 -0.00143 -0.00191 -0.00869 -0.01048 1.69131 A9 1.94883 0.00032 0.00284 0.00473 0.00760 1.95643 A10 1.68150 0.00174 -0.00026 0.00971 0.00929 1.69079 A11 1.82704 -0.00084 -0.00068 -0.00184 -0.00273 1.82431 A12 1.74891 0.00056 0.00108 0.00070 0.00172 1.75063 A13 1.94748 -0.00059 -0.00003 -0.00535 -0.00536 1.94212 A14 1.85017 -0.00008 -0.00077 0.00297 0.00220 1.85237 A15 2.13116 -0.00033 0.00188 -0.00391 -0.00201 2.12915 A16 1.89848 -0.00022 -0.00109 0.00083 -0.00027 1.89821 A17 1.86895 0.00065 -0.00127 0.00528 0.00401 1.87296 A18 1.44593 0.00017 -0.00196 0.00132 -0.00075 1.44517 A19 2.04798 -0.00074 -0.00427 -0.00887 -0.01308 2.03490 A20 1.91399 0.00051 0.00344 0.00544 0.00889 1.92289 A21 2.09844 0.00021 0.00126 0.00023 0.00142 2.09986 A22 1.96388 0.00023 -0.00019 0.00622 0.00607 1.96996 A23 1.94157 -0.00026 0.00111 -0.00289 -0.00181 1.93977 A24 2.21508 0.00163 0.00148 0.00604 0.00747 2.22254 A25 1.93867 -0.00237 0.00048 -0.00706 -0.00663 1.93203 A26 2.12682 0.00079 -0.00225 0.00247 0.00017 2.12698 A27 2.01178 0.00080 -0.00016 0.00282 0.00266 2.01444 A28 1.88049 -0.00055 0.00013 -0.00270 -0.00257 1.87792 A29 1.90124 0.00027 -0.00015 0.00121 0.00106 1.90230 A30 1.90322 0.00013 -0.00017 -0.00057 -0.00075 1.90247 A31 1.95031 0.00012 -0.00025 0.00106 0.00081 1.95112 A32 1.95429 0.00006 -0.00004 -0.00027 -0.00031 1.95398 A33 1.87350 -0.00000 0.00048 0.00130 0.00178 1.87528 A34 1.93892 -0.00004 0.00016 0.00022 0.00038 1.93930 A35 1.93689 -0.00003 -0.00008 -0.00043 -0.00051 1.93639 A36 1.91824 0.00002 -0.00007 -0.00007 -0.00014 1.91809 A37 1.88996 0.00002 0.00027 0.00011 0.00038 1.89035 A38 1.88787 0.00004 -0.00014 0.00039 0.00025 1.88812 A39 1.89051 -0.00000 -0.00014 -0.00021 -0.00036 1.89016 A40 2.07970 -0.00022 -0.00097 -0.00133 -0.00232 2.07738 A41 2.12757 -0.00045 0.00090 -0.00047 0.00041 2.12798 A42 2.07219 0.00069 0.00006 0.00266 0.00270 2.07490 A43 2.10800 -0.00032 -0.00003 -0.00127 -0.00130 2.10670 A44 2.08761 0.00014 -0.00006 0.00043 0.00037 2.08798 A45 2.08754 0.00017 0.00009 0.00083 0.00091 2.08846 A46 2.09755 -0.00015 0.00003 -0.00048 -0.00045 2.09710 A47 2.08919 0.00005 -0.00009 0.00007 -0.00003 2.08916 A48 2.09645 0.00010 0.00007 0.00041 0.00048 2.09693 A49 2.08421 0.00005 -0.00005 0.00053 0.00048 2.08468 A50 2.09836 -0.00001 0.00007 -0.00023 -0.00016 2.09820 A51 2.10061 -0.00004 -0.00002 -0.00029 -0.00031 2.10030 A52 2.10068 -0.00002 -0.00000 0.00011 0.00010 2.10078 A53 2.09594 0.00005 -0.00001 0.00025 0.00024 2.09618 A54 2.08655 -0.00002 0.00002 -0.00035 -0.00033 2.08622 A55 2.10353 -0.00025 -0.00001 -0.00146 -0.00147 2.10207 A56 2.08260 0.00003 0.00023 0.00025 0.00048 2.08308 A57 2.09700 0.00022 -0.00023 0.00121 0.00099 2.09799 A58 2.05918 -0.00136 -0.00168 -0.00617 -0.00786 2.05133 A59 2.14273 0.00127 0.00170 0.00586 0.00755 2.15028 A60 2.08126 0.00009 0.00001 0.00032 0.00031 2.08157 A61 2.09921 0.00005 0.00006 0.00009 0.00015 2.09936 A62 2.09719 -0.00022 -0.00005 -0.00082 -0.00087 2.09633 A63 2.08664 0.00017 -0.00001 0.00072 0.00071 2.08735 A64 2.10013 -0.00004 -0.00002 -0.00017 -0.00020 2.09992 A65 2.08507 0.00001 0.00001 -0.00018 -0.00017 2.08490 A66 2.09795 0.00004 0.00002 0.00035 0.00036 2.09832 A67 2.08847 0.00002 -0.00012 0.00012 -0.00001 2.08846 A68 2.09772 -0.00005 0.00005 -0.00027 -0.00022 2.09750 A69 2.09698 0.00003 0.00008 0.00016 0.00024 2.09722 A70 2.09937 -0.00010 0.00010 -0.00018 -0.00008 2.09929 A71 2.09781 0.00009 0.00009 0.00052 0.00061 2.09843 A72 2.08599 0.00001 -0.00019 -0.00035 -0.00054 2.08545 A73 2.09781 -0.00001 -0.00002 -0.00006 -0.00009 2.09773 A74 2.10149 0.00014 0.00018 0.00097 0.00114 2.10263 A75 2.08387 -0.00013 -0.00016 -0.00092 -0.00109 2.08278 A76 2.14402 0.00067 0.00111 0.00225 0.00331 2.14733 A77 2.07960 0.00027 -0.00195 -0.00034 -0.00234 2.07726 A78 2.05781 -0.00091 0.00090 -0.00106 -0.00019 2.05762 A79 2.10985 0.00056 -0.00039 0.00114 0.00076 2.11061 A80 2.08645 -0.00017 -0.00037 -0.00086 -0.00124 2.08521 A81 2.08689 -0.00039 0.00076 -0.00028 0.00047 2.08736 A82 2.10161 -0.00000 -0.00015 -0.00038 -0.00052 2.10109 A83 2.08560 0.00006 0.00011 0.00044 0.00055 2.08615 A84 2.09598 -0.00006 0.00003 -0.00007 -0.00004 2.09594 A85 2.08335 -0.00010 0.00039 0.00006 0.00044 2.08379 A86 2.09977 0.00007 -0.00029 0.00003 -0.00026 2.09951 A87 2.10007 0.00002 -0.00009 -0.00009 -0.00019 2.09988 A88 2.09648 0.00006 -0.00022 -0.00011 -0.00032 2.09616 A89 2.09830 -0.00013 -0.00008 -0.00053 -0.00061 2.09769 A90 2.08840 0.00007 0.00030 0.00064 0.00094 2.08934 A91 2.11720 0.00039 -0.00055 0.00042 -0.00012 2.11707 A92 2.09486 -0.00016 0.00016 -0.00054 -0.00038 2.09448 A93 2.07111 -0.00023 0.00039 0.00011 0.00049 2.07161 A94 2.11540 0.00104 -0.00146 -0.00100 -0.00254 2.11286 A95 2.09652 -0.00075 0.00080 0.00048 0.00120 2.09771 A96 2.07123 -0.00029 0.00068 0.00071 0.00135 2.07259 A97 2.10461 0.00000 -0.00014 -0.00046 -0.00058 2.10403 A98 2.09737 0.00012 0.00006 0.00019 0.00024 2.09761 A99 2.08117 -0.00012 0.00007 0.00028 0.00034 2.08151 A100 2.09877 0.00022 -0.00023 0.00034 0.00010 2.09887 A101 2.08463 -0.00004 0.00006 0.00006 0.00012 2.08475 A102 2.09977 -0.00018 0.00017 -0.00042 -0.00025 2.09952 A103 2.08793 -0.00010 0.00011 -0.00031 -0.00020 2.08773 A104 2.09848 0.00008 0.00002 0.00041 0.00043 2.09891 A105 2.09671 0.00002 -0.00013 -0.00007 -0.00020 2.09651 A106 2.09882 0.00003 0.00035 0.00058 0.00093 2.09975 A107 2.09720 -0.00007 -0.00021 -0.00043 -0.00065 2.09655 A108 2.08699 0.00004 -0.00012 -0.00008 -0.00021 2.08678 A109 2.10414 0.00013 -0.00079 -0.00096 -0.00174 2.10240 A110 2.09791 -0.00013 0.00024 0.00015 0.00037 2.09828 A111 2.08100 0.00001 0.00056 0.00094 0.00147 2.08247 D1 0.06637 -0.00036 0.00766 0.00037 0.00797 0.07434 D2 1.56890 0.00091 0.00234 0.00273 0.00512 1.57402 D3 -3.00525 -0.00059 0.00047 -0.00461 -0.00384 -3.00909 D4 -1.30798 0.00169 0.00007 0.01076 0.01091 -1.29708 D5 -0.06204 0.00031 -0.00716 -0.00042 -0.00753 -0.06957 D6 2.03972 0.00052 -0.00750 -0.00086 -0.00830 2.03142 D7 -2.00658 0.00000 -0.00634 -0.00749 -0.01380 -2.02038 D8 -2.12075 0.00011 -0.01027 -0.00182 -0.01205 -2.13280 D9 -0.01899 0.00032 -0.01061 -0.00226 -0.01282 -0.03181 D10 2.21790 -0.00020 -0.00945 -0.00890 -0.01833 2.19957 D11 0.14861 -0.00016 -0.02702 -0.01250 -0.03956 0.10905 D12 2.25037 0.00006 -0.02736 -0.01294 -0.04033 2.21004 D13 -1.79593 -0.00046 -0.02620 -0.01958 -0.04584 -1.84176 D14 2.20687 -0.00009 -0.01320 -0.00561 -0.01878 2.18810 D15 -1.97455 0.00012 -0.01354 -0.00605 -0.01955 -1.99410 D16 0.26234 -0.00040 -0.01238 -0.01269 -0.02505 0.23729 D17 0.19558 0.00003 0.01437 0.00200 0.01645 0.21203 D18 -2.95147 0.00003 0.01786 0.00422 0.02215 -2.92932 D19 1.45684 0.00079 0.01280 0.00302 0.01590 1.47275 D20 -1.69020 0.00079 0.01628 0.00523 0.02160 -1.66860 D21 -1.42356 0.00051 0.01470 0.00123 0.01575 -1.40780 D22 1.71259 0.00051 0.01818 0.00344 0.02145 1.73403 D23 3.11575 -0.00084 0.01520 -0.00666 0.00856 3.12431 D24 -0.03129 -0.00084 0.01868 -0.00444 0.01426 -0.01704 D25 0.38365 -0.00053 -0.02027 0.01626 -0.00406 0.37959 D26 -2.82291 -0.00013 -0.01929 0.03187 0.01254 -2.81037 D27 0.18344 -0.00010 -0.00151 0.02776 0.02634 0.20978 D28 -3.02312 0.00030 -0.00053 0.04338 0.04294 -2.98018 D29 2.44722 -0.00001 -0.01860 0.01863 0.00003 2.44725 D30 -0.75934 0.00038 -0.01762 0.03424 0.01663 -0.74271 D31 -1.86538 0.00039 -0.01608 0.02378 0.00766 -1.85772 D32 1.21125 0.00079 -0.01510 0.03940 0.02426 1.23550 D33 -1.18680 -0.00040 0.00036 0.02638 0.02672 -1.16009 D34 1.96427 -0.00097 0.00667 0.00309 0.00974 1.97401 D35 -2.39158 0.00078 -0.00472 0.03332 0.02869 -2.36289 D36 0.75949 0.00022 0.00159 0.01003 0.01171 0.77121 D37 2.20567 0.00030 -0.00173 0.03416 0.03244 2.23811 D38 -0.92644 -0.00027 0.00458 0.01087 0.01546 -0.91098 D39 0.44824 0.00106 -0.00008 0.03864 0.03846 0.48670 D40 -2.68387 0.00050 0.00623 0.01535 0.02148 -2.66239 D41 -0.09112 0.00047 -0.01054 -0.00053 -0.01103 -0.10216 D42 -2.37210 0.00085 -0.01353 0.00685 -0.00666 -2.37876 D43 1.88232 0.00043 -0.01155 0.00158 -0.00995 1.87237 D44 0.06874 -0.00031 0.00793 0.00056 0.00845 0.07719 D45 -1.98297 0.00042 0.01385 0.01011 0.02395 -1.95902 D46 1.96009 0.00032 0.01087 0.00701 0.01784 1.97793 D47 2.22693 -0.00083 0.00999 -0.00847 0.00151 2.22844 D48 0.17522 -0.00009 0.01591 0.00108 0.01701 0.19223 D49 -2.16491 -0.00020 0.01293 -0.00203 0.01089 -2.15401 D50 -1.86725 -0.00039 0.00866 -0.00329 0.00536 -1.86189 D51 2.36422 0.00034 0.01458 0.00626 0.02087 2.38509 D52 0.02410 0.00024 0.01160 0.00316 0.01475 0.03885 D53 -3.09942 -0.00005 0.00799 -0.00193 0.00606 -3.09335 D54 -0.05161 0.00021 0.00775 0.00899 0.01674 -0.03487 D55 1.12012 -0.00003 0.00503 0.00509 0.01013 1.13025 D56 -2.11526 0.00023 0.00480 0.01602 0.02081 -2.09445 D57 -1.08213 -0.00008 0.00630 0.00188 0.00819 -1.07394 D58 1.96567 0.00018 0.00607 0.01281 0.01887 1.98454 D59 -1.28963 -0.00061 -0.00251 -0.04131 -0.04375 -1.33338 D60 1.77467 0.00022 -0.00749 -0.01995 -0.02736 1.74731 D61 0.42065 -0.00075 -0.00713 -0.04531 -0.05250 0.36815 D62 -2.79825 0.00008 -0.01211 -0.02394 -0.03610 -2.83435 D63 2.76994 -0.00045 -0.00473 -0.03850 -0.04326 2.72668 D64 -0.44895 0.00039 -0.00971 -0.01714 -0.02686 -0.47582 D65 -3.04599 -0.00019 0.00633 0.00155 0.00788 -3.03811 D66 0.02285 0.00065 0.00177 0.02187 0.02362 0.04647 D67 -3.13009 -0.00007 -0.00192 -0.00262 -0.00454 -3.13463 D68 -1.01129 -0.00010 -0.00224 -0.00224 -0.00449 -1.01578 D69 1.02833 0.00012 -0.00185 -0.00033 -0.00218 1.02614 D70 -1.07178 0.00011 -0.00389 0.00296 -0.00093 -1.07272 D71 1.03192 0.00009 -0.00350 0.00296 -0.00053 1.03139 D72 3.12266 0.00008 -0.00377 0.00238 -0.00139 3.12127 D73 3.12347 0.00007 -0.00363 0.00257 -0.00106 3.12240 D74 -1.05601 0.00004 -0.00324 0.00257 -0.00066 -1.05667 D75 1.03473 0.00003 -0.00351 0.00199 -0.00152 1.03321 D76 1.02096 -0.00005 -0.00405 0.00035 -0.00370 1.01726 D77 3.12467 -0.00008 -0.00365 0.00035 -0.00330 3.12137 D78 -1.06777 -0.00009 -0.00393 -0.00024 -0.00416 -1.07194 D79 3.07137 0.00014 0.00035 0.00719 0.00754 3.07891 D80 -0.07899 0.00013 -0.00032 0.00596 0.00564 -0.07335 D81 0.02056 -0.00005 0.00053 -0.00322 -0.00269 0.01787 D82 -3.12979 -0.00006 -0.00014 -0.00445 -0.00459 -3.13439 D83 -3.07080 -0.00013 -0.00001 -0.00624 -0.00627 -3.07707 D84 0.05968 -0.00008 -0.00039 -0.00608 -0.00648 0.05320 D85 -0.02260 0.00008 -0.00030 0.00443 0.00414 -0.01847 D86 3.10788 0.00013 -0.00068 0.00459 0.00392 3.11180 D87 -0.00707 0.00001 -0.00045 0.00018 -0.00028 -0.00734 D88 3.13223 0.00003 -0.00017 0.00110 0.00093 3.13316 D89 -3.13989 0.00002 0.00022 0.00141 0.00163 -3.13827 D90 -0.00060 0.00004 0.00050 0.00233 0.00283 0.00224 D91 -0.00468 0.00003 0.00013 0.00175 0.00188 -0.00280 D92 3.14097 0.00001 0.00027 0.00079 0.00106 -3.14115 D93 3.13922 0.00001 -0.00015 0.00082 0.00067 3.13989 D94 0.00169 -0.00001 -0.00002 -0.00013 -0.00015 0.00154 D95 0.00260 -0.00001 0.00010 -0.00054 -0.00043 0.00216 D96 -3.13166 -0.00006 0.00018 -0.00231 -0.00213 -3.13379 D97 3.14013 0.00001 -0.00004 0.00042 0.00038 3.14051 D98 0.00587 -0.00004 0.00004 -0.00135 -0.00131 0.00456 D99 0.01126 -0.00006 -0.00002 -0.00261 -0.00263 0.00863 D100 -3.11913 -0.00011 0.00036 -0.00277 -0.00241 -3.12154 D101 -3.13763 0.00000 -0.00009 -0.00085 -0.00094 -3.13857 D102 0.01517 -0.00005 0.00028 -0.00100 -0.00072 0.01445 D103 3.12210 0.00019 0.00359 0.00923 0.01278 3.13488 D104 -0.03750 0.00021 0.00344 0.00877 0.01218 -0.02532 D105 -0.01424 0.00018 0.00022 0.00707 0.00730 -0.00695 D106 3.10934 0.00020 0.00007 0.00662 0.00669 3.11603 D107 -3.12150 -0.00018 -0.00346 -0.00859 -0.01209 -3.13359 D108 0.01625 -0.00027 -0.00385 -0.01466 -0.01854 -0.00229 D109 0.01458 -0.00018 0.00004 -0.00637 -0.00633 0.00825 D110 -3.13086 -0.00028 -0.00034 -0.01244 -0.01278 3.13955 D111 0.00339 -0.00004 -0.00030 -0.00207 -0.00237 0.00102 D112 3.13542 -0.00005 -0.00040 -0.00240 -0.00280 3.13262 D113 -3.12030 -0.00006 -0.00014 -0.00160 -0.00175 -3.12206 D114 0.01173 -0.00006 -0.00025 -0.00193 -0.00219 0.00954 D115 0.00724 -0.00011 0.00011 -0.00370 -0.00359 0.00365 D116 -3.13775 -0.00005 0.00072 -0.00082 -0.00010 -3.13785 D117 -3.12472 -0.00010 0.00021 -0.00336 -0.00315 -3.12787 D118 0.01347 -0.00004 0.00082 -0.00048 0.00034 0.01381 D119 -0.00689 0.00011 0.00016 0.00440 0.00455 -0.00234 D120 3.13982 0.00013 0.00043 0.00550 0.00592 -3.13744 D121 3.13810 0.00005 -0.00046 0.00152 0.00107 3.13917 D122 0.00163 0.00007 -0.00018 0.00262 0.00243 0.00406 D123 -0.00408 0.00003 -0.00023 0.00067 0.00043 -0.00365 D124 3.14132 0.00013 0.00015 0.00667 0.00680 -3.13506 D125 3.13243 0.00001 -0.00050 -0.00043 -0.00093 3.13150 D126 -0.00536 0.00011 -0.00012 0.00558 0.00545 0.00009 D127 3.08983 0.00018 0.00276 0.00938 0.01217 3.10200 D128 -0.05387 0.00004 0.00342 0.00624 0.00968 -0.04419 D129 0.01244 -0.00024 0.00190 -0.00608 -0.00418 0.00826 D130 -3.13125 -0.00039 0.00256 -0.00922 -0.00667 -3.13792 D131 -3.09245 -0.00021 -0.00217 -0.00932 -0.01145 -3.10390 D132 0.05540 -0.00013 -0.00245 -0.00692 -0.00934 0.04606 D133 -0.01262 0.00022 -0.00122 0.00565 0.00443 -0.00819 D134 3.13523 0.00030 -0.00150 0.00805 0.00654 -3.14142 D135 -0.00440 0.00009 -0.00117 0.00238 0.00121 -0.00319 D136 3.13640 0.00001 -0.00102 -0.00008 -0.00110 3.13530 D137 3.13929 0.00024 -0.00182 0.00551 0.00370 -3.14019 D138 -0.00309 0.00016 -0.00167 0.00306 0.00139 -0.00170 D139 -0.00386 0.00007 -0.00030 0.00194 0.00164 -0.00222 D140 3.13701 -0.00000 -0.00024 0.00009 -0.00015 3.13686 D141 3.13853 0.00016 -0.00045 0.00441 0.00396 -3.14070 D142 -0.00379 0.00008 -0.00039 0.00256 0.00217 -0.00162 D143 0.00373 -0.00010 0.00098 -0.00239 -0.00141 0.00232 D144 -3.14139 -0.00009 0.00136 -0.00148 -0.00012 -3.14151 D145 -3.13714 -0.00002 0.00093 -0.00054 0.00038 -3.13676 D146 0.00092 -0.00001 0.00131 0.00036 0.00167 0.00260 D147 0.00469 -0.00005 -0.00022 -0.00148 -0.00169 0.00300 D148 3.14011 -0.00013 0.00006 -0.00385 -0.00377 3.13634 D149 -3.13339 -0.00006 -0.00059 -0.00238 -0.00297 -3.13637 D150 0.00203 -0.00013 -0.00031 -0.00475 -0.00506 -0.00303 D151 -3.13157 -0.00046 0.00613 -0.01632 -0.01020 3.14142 D152 0.01882 -0.00053 0.00840 -0.01835 -0.00995 0.00887 D153 0.00067 0.00010 -0.00010 0.00664 0.00654 0.00721 D154 -3.13212 0.00002 0.00218 0.00461 0.00679 -3.12533 D155 3.09846 0.00046 -0.00625 0.01649 0.01024 3.10870 D156 -0.06110 0.00070 -0.00538 0.02426 0.01888 -0.04221 D157 -0.03389 -0.00009 -0.00012 -0.00620 -0.00633 -0.04022 D158 3.08974 0.00014 0.00075 0.00157 0.00231 3.09205 D159 0.02739 -0.00001 0.00078 -0.00180 -0.00102 0.02637 D160 -3.12048 -0.00011 0.00020 -0.00478 -0.00458 -3.12506 D161 -3.12292 0.00006 -0.00147 0.00021 -0.00126 -3.12418 D162 0.01240 -0.00003 -0.00206 -0.00277 -0.00483 0.00757 D163 -0.02227 -0.00007 -0.00122 -0.00354 -0.00476 -0.02704 D164 3.13210 -0.00015 -0.00172 -0.00610 -0.00782 3.12428 D165 3.12564 0.00003 -0.00063 -0.00054 -0.00117 3.12447 D166 -0.00317 -0.00006 -0.00113 -0.00310 -0.00423 -0.00740 D167 -0.01089 0.00007 0.00098 0.00393 0.00492 -0.00598 D168 -3.13188 -0.00004 0.00006 -0.00016 -0.00010 -3.13198 D169 3.11793 0.00015 0.00148 0.00649 0.00797 3.12591 D170 -0.00305 0.00005 0.00056 0.00240 0.00296 -0.00009 D171 0.03929 0.00002 -0.00032 0.00097 0.00065 0.03993 D172 -3.08452 -0.00021 -0.00119 -0.00672 -0.00791 -3.09243 D173 -3.12279 0.00012 0.00059 0.00503 0.00563 -3.11716 D174 0.03659 -0.00011 -0.00027 -0.00265 -0.00293 0.03366 Item Value Threshold Converged? Maximum Force 0.002366 0.000450 NO RMS Force 0.000462 0.000300 NO Maximum Displacement 0.281845 0.001800 NO RMS Displacement 0.052404 0.001200 NO Predicted change in Energy=-2.812574D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.767089 0.314790 -0.255390 2 8 0 0.212176 1.554785 -0.808920 3 6 0 1.319296 0.877207 -1.474829 4 6 0 0.996504 -0.569674 -1.135222 5 6 0 1.873409 -1.335247 -0.229133 6 8 0 2.658731 -0.891448 0.587295 7 8 0 1.646394 -2.681919 -0.357963 8 6 0 2.354418 -3.521158 0.576750 9 6 0 1.984767 -4.961183 0.271641 10 1 0 0.910212 -5.128656 0.401443 11 1 0 2.252108 -5.224404 -0.756953 12 1 0 2.520132 -5.635225 0.949419 13 1 0 3.429656 -3.346070 0.469125 14 1 0 2.075472 -3.234044 1.595850 15 1 0 0.724807 -1.158855 -2.009197 16 6 0 2.648641 1.509666 -1.113247 17 6 0 3.818633 1.021348 -1.710154 18 6 0 5.049170 1.623994 -1.460683 19 6 0 5.128846 2.733561 -0.614568 20 6 0 3.966937 3.232119 -0.026801 21 6 0 2.732562 2.627343 -0.278233 22 1 0 1.827621 3.028680 0.165633 23 1 0 4.015537 4.099067 0.627296 24 1 0 6.088465 3.204866 -0.419514 25 1 0 5.947549 1.226885 -1.926201 26 1 0 3.766335 0.156045 -2.367723 27 1 0 1.167042 1.029615 -2.551392 28 6 0 -0.458700 -0.356629 1.432323 29 6 0 0.401612 0.366912 2.270546 30 6 0 0.668871 -0.084655 3.562088 31 6 0 0.083609 -1.261669 4.032323 32 6 0 -0.769027 -1.989013 3.200788 33 6 0 -1.039371 -1.542262 1.904970 34 1 0 -1.709501 -2.116634 1.273564 35 1 0 -1.232737 -2.904598 3.558701 36 1 0 0.290754 -1.609717 5.040591 37 1 0 1.343959 0.481912 4.197052 38 1 0 0.877125 1.273546 1.910633 39 6 0 -2.070240 1.604526 0.246363 40 6 0 -2.127841 2.891948 -0.312002 41 6 0 -3.134156 3.790088 0.055347 42 6 0 -4.105689 3.419388 0.985023 43 6 0 -4.066211 2.140873 1.544535 44 6 0 -3.060561 1.246529 1.176118 45 1 0 -3.048741 0.259561 1.629284 46 1 0 -4.816889 1.838361 2.270191 47 1 0 -4.884864 4.120381 1.272866 48 1 0 -3.153636 4.783141 -0.386836 49 1 0 -1.378763 3.193748 -1.034448 50 6 0 -1.903993 -0.776866 -1.246435 51 6 0 -3.040565 -0.252642 -1.879462 52 6 0 -3.886725 -1.081793 -2.621014 53 6 0 -3.626779 -2.447729 -2.713744 54 6 0 -2.495817 -2.979946 -2.087365 55 6 0 -1.627929 -2.150310 -1.379706 56 1 0 -0.730916 -2.572380 -0.938749 57 1 0 -2.280384 -4.042390 -2.161855 58 1 0 -4.293637 -3.095083 -3.277012 59 1 0 -4.753760 -0.653979 -3.116789 60 1 0 -3.267037 0.804691 -1.804726 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1493626 0.1147953 0.0952815 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3636.7936326377 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.52D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93710/Gau-95540.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999976 -0.004221 -0.000061 0.005426 Ang= -0.79 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.33643000 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T 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 15 0.000945329 -0.001221164 -0.000386143 2 8 -0.000319810 0.001220260 0.000281175 3 6 0.001127884 -0.000289100 -0.000307513 4 6 -0.000497322 0.000965134 0.001519385 5 6 -0.000174752 -0.001029990 0.000174269 6 8 -0.000074724 0.000119100 -0.000082702 7 8 -0.000080952 0.000336950 -0.000340950 8 6 0.000023135 0.000277108 0.000272075 9 6 0.000055809 -0.000045015 -0.000124902 10 1 -0.000058888 0.000068819 0.000060013 11 1 0.000090110 0.000048187 -0.000001696 12 1 0.000030637 -0.000060797 -0.000126548 13 1 0.000070463 -0.000006366 0.000050723 14 1 -0.000107536 -0.000054866 0.000001138 15 1 0.000036776 -0.000313762 -0.000541351 16 6 -0.000190719 -0.000197151 0.000082977 17 6 0.000005104 -0.000220674 0.000115061 18 6 -0.000222404 0.000096549 -0.000051591 19 6 -0.000217076 0.000135189 -0.000200459 20 6 0.000298244 0.000084994 -0.000096245 21 6 0.000229663 0.000073255 -0.000121229 22 1 0.000117773 -0.000013160 -0.000040577 23 1 -0.000004054 -0.000067791 0.000048838 24 1 0.000010885 -0.000036303 0.000045907 25 1 0.000049982 -0.000047347 0.000039961 26 1 -0.000063732 0.000028308 0.000081965 27 1 -0.000155052 0.000254227 -0.000029181 28 6 -0.000268679 0.000015634 -0.000650676 29 6 0.000125963 0.000069734 -0.000258193 30 6 0.000000245 0.000117837 -0.000303435 31 6 -0.000054897 0.000181656 0.000390578 32 6 -0.000025482 0.000151507 0.000165856 33 6 0.000319149 -0.000365057 0.000114764 34 1 -0.000051371 0.000038678 0.000054002 35 1 -0.000032558 -0.000016206 -0.000034652 36 1 0.000123461 -0.000091656 -0.000035890 37 1 -0.000080883 -0.000080981 0.000003375 38 1 -0.000117711 0.000105360 0.000092653 39 6 0.000387984 -0.000106214 -0.000472432 40 6 -0.000384879 0.000217876 0.000043245 41 6 -0.000034707 -0.000033248 -0.000177408 42 6 0.000279605 -0.000137592 0.000146762 43 6 0.000531680 0.000079781 0.000144638 44 6 -0.000936884 0.000244123 0.000516941 45 1 -0.000188036 -0.000013190 0.000190096 46 1 -0.000072469 -0.000045572 -0.000022220 47 1 -0.000073352 0.000060812 -0.000042415 48 1 -0.000011727 0.000033585 0.000033465 49 1 -0.000414352 -0.000297577 0.000024521 50 6 -0.000063923 -0.000771487 -0.000468344 51 6 0.000692979 0.000773399 0.000075897 52 6 -0.000041908 -0.000487444 0.000507864 53 6 0.000498211 -0.000567999 -0.000155535 54 6 -0.000366260 0.000549111 0.000086937 55 6 -0.000328504 0.000586943 0.000252140 56 1 -0.000048671 -0.000169616 -0.000110982 57 1 0.000113066 0.000003299 -0.000041788 58 1 0.000001017 0.000044387 0.000040459 59 1 -0.000002231 0.000110915 -0.000048614 60 1 -0.000398647 -0.000305390 -0.000384011 ------------------------------------------------------------------- Cartesian Forces: Max 0.001519385 RMS 0.000333927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001213108 RMS 0.000203075 Search for a local minimum. Step number 15 out of a maximum of 359 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 14 15 DE= -3.07D-04 DEPred=-2.81D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 5.0454D+00 5.8012D-01 Trust test= 1.09D+00 RLast= 1.93D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 1 1 1 0 Eigenvalues --- 0.00224 0.00310 0.00417 0.00540 0.00594 Eigenvalues --- 0.00736 0.00839 0.01391 0.01479 0.01542 Eigenvalues --- 0.01732 0.01886 0.02032 0.02179 0.02266 Eigenvalues --- 0.02551 0.02689 0.02761 0.02824 0.02832 Eigenvalues --- 0.02834 0.02841 0.02841 0.02842 0.02844 Eigenvalues --- 0.02847 0.02851 0.02853 0.02854 0.02857 Eigenvalues --- 0.02858 0.02859 0.02860 0.02862 0.02864 Eigenvalues --- 0.02864 0.02866 0.02868 0.02868 0.02870 Eigenvalues --- 0.02872 0.02873 0.02876 0.02877 0.02887 Eigenvalues --- 0.02910 0.03214 0.03766 0.04007 0.04486 Eigenvalues --- 0.04636 0.05256 0.05482 0.05538 0.05615 Eigenvalues --- 0.06148 0.06590 0.06845 0.08329 0.09181 Eigenvalues --- 0.10670 0.11354 0.13660 0.14267 0.15711 Eigenvalues --- 0.15947 0.15952 0.15983 0.15991 0.15995 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16007 0.16010 0.16033 Eigenvalues --- 0.16056 0.16083 0.16672 0.17525 0.18453 Eigenvalues --- 0.20502 0.21780 0.21946 0.21983 0.21992 Eigenvalues --- 0.21994 0.22001 0.22006 0.22016 0.22027 Eigenvalues --- 0.22067 0.22498 0.22652 0.23281 0.23485 Eigenvalues --- 0.23791 0.24024 0.24308 0.25010 0.25140 Eigenvalues --- 0.25822 0.26474 0.27114 0.28783 0.28857 Eigenvalues --- 0.29127 0.30469 0.31456 0.31679 0.31760 Eigenvalues --- 0.32028 0.32035 0.32086 0.32102 0.32197 Eigenvalues --- 0.32988 0.33020 0.33117 0.33175 0.33183 Eigenvalues --- 0.33209 0.33237 0.33244 0.33262 0.33277 Eigenvalues --- 0.33287 0.33296 0.33300 0.33309 0.33316 Eigenvalues --- 0.33474 0.33641 0.33876 0.34124 0.34314 Eigenvalues --- 0.34662 0.37895 0.42825 0.50234 0.50427 Eigenvalues --- 0.50485 0.50541 0.50636 0.50655 0.51049 Eigenvalues --- 0.51442 0.52241 0.54163 0.55848 0.56209 Eigenvalues --- 0.56303 0.56411 0.56481 0.56602 0.56611 Eigenvalues --- 0.56620 0.56719 0.56765 0.56910 0.56938 Eigenvalues --- 0.56982 0.57019 0.57162 1.00088 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 RFO step: Lambda=-1.80229658D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.09336 0.09398 -0.25578 0.06845 Iteration 1 RMS(Cart)= 0.02526753 RMS(Int)= 0.00011422 Iteration 2 RMS(Cart)= 0.00023892 RMS(Int)= 0.00001916 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16378 0.00026 -0.00087 0.00107 0.00019 3.16397 R2 4.08226 -0.00030 0.00104 0.00207 0.00307 4.08533 R3 3.48155 0.00015 0.00120 -0.00003 0.00117 3.48272 R4 3.59216 0.00097 -0.00221 0.00550 0.00329 3.59545 R5 3.51836 -0.00004 -0.00195 -0.00035 -0.00230 3.51605 R6 2.75684 0.00057 -0.00026 0.00327 0.00306 2.75990 R7 2.87399 -0.00051 0.00086 -0.00564 -0.00476 2.86924 R8 2.86460 0.00006 -0.00077 -0.00030 -0.00107 2.86353 R9 2.07474 0.00015 -0.00011 0.00053 0.00042 2.07516 R10 2.78763 0.00027 0.00035 -0.00100 -0.00065 2.78697 R11 2.05693 -0.00004 -0.00059 -0.00055 -0.00114 2.05579 R12 2.29914 -0.00014 0.00003 0.00019 0.00022 2.29936 R13 2.59221 0.00031 -0.00040 0.00144 0.00104 2.59325 R14 2.72495 -0.00023 0.00038 -0.00109 -0.00072 2.72423 R15 2.86803 0.00021 -0.00028 0.00109 0.00081 2.86884 R16 2.06869 0.00008 -0.00016 0.00017 0.00002 2.06871 R17 2.06906 0.00012 -0.00017 0.00040 0.00023 2.06930 R18 2.06971 0.00005 -0.00003 0.00017 0.00014 2.06986 R19 2.06902 0.00010 -0.00013 0.00036 0.00023 2.06925 R20 2.07038 0.00013 -0.00015 0.00046 0.00031 2.07069 R21 2.64807 -0.00007 0.00020 -0.00016 0.00005 2.64811 R22 2.64122 -0.00037 0.00008 -0.00095 -0.00087 2.64035 R23 2.63184 -0.00019 0.00022 -0.00038 -0.00016 2.63168 R24 2.05614 -0.00007 -0.00001 -0.00030 -0.00031 2.05583 R25 2.64116 -0.00021 0.00045 -0.00053 -0.00008 2.64108 R26 2.05406 0.00006 -0.00007 0.00019 0.00012 2.05418 R27 2.63484 -0.00035 0.00038 -0.00076 -0.00038 2.63446 R28 2.05368 0.00006 -0.00007 0.00015 0.00008 2.05375 R29 2.64065 -0.00009 0.00028 -0.00028 0.00001 2.64066 R30 2.05434 0.00006 -0.00005 0.00016 0.00010 2.05444 R31 2.05016 -0.00012 0.00027 -0.00052 -0.00025 2.04992 R32 2.64984 -0.00025 0.00040 -0.00083 -0.00043 2.64941 R33 2.64986 -0.00030 0.00008 -0.00080 -0.00072 2.64915 R34 2.63440 -0.00009 0.00023 -0.00026 -0.00003 2.63437 R35 2.05071 0.00008 0.00009 0.00042 0.00050 2.05121 R36 2.63819 -0.00038 0.00052 -0.00092 -0.00040 2.63779 R37 2.05270 0.00008 -0.00010 0.00026 0.00016 2.05286 R38 2.63714 -0.00006 0.00036 -0.00004 0.00032 2.63747 R39 2.05334 0.00007 -0.00009 0.00021 0.00012 2.05345 R40 2.64009 -0.00021 0.00047 -0.00055 -0.00007 2.64002 R41 2.05401 0.00004 -0.00004 0.00007 0.00003 2.05403 R42 2.05072 -0.00000 -0.00012 -0.00003 -0.00016 2.05057 R43 2.65407 0.00042 -0.00043 0.00136 0.00093 2.65500 R44 2.65461 0.00025 0.00083 0.00059 0.00142 2.65603 R45 2.64175 -0.00019 0.00050 -0.00026 0.00024 2.64198 R46 2.04766 -0.00032 0.00050 -0.00176 -0.00126 2.04640 R47 2.63587 -0.00054 0.00013 -0.00123 -0.00111 2.63477 R48 2.05456 0.00004 -0.00009 0.00010 0.00000 2.05456 R49 2.63833 -0.00031 0.00068 -0.00075 -0.00008 2.63825 R50 2.05395 0.00007 -0.00008 0.00025 0.00017 2.05412 R51 2.63677 -0.00038 0.00017 -0.00105 -0.00088 2.63589 R52 2.05417 0.00007 -0.00011 0.00025 0.00014 2.05430 R53 2.05242 -0.00021 -0.00021 -0.00012 -0.00033 2.05209 R54 2.65056 -0.00003 0.00056 -0.00011 0.00046 2.65102 R55 2.65930 -0.00024 0.00015 -0.00023 -0.00008 2.65922 R56 2.64114 -0.00050 0.00013 -0.00114 -0.00101 2.64013 R57 2.04827 -0.00007 -0.00020 -0.00019 -0.00040 2.04787 R58 2.63341 0.00009 0.00055 0.00017 0.00072 2.63413 R59 2.05326 0.00008 -0.00008 0.00026 0.00018 2.05344 R60 2.64202 -0.00070 0.00009 -0.00178 -0.00169 2.64033 R61 2.05367 0.00001 -0.00004 -0.00004 -0.00008 2.05360 R62 2.63365 0.00001 0.00080 -0.00004 0.00075 2.63440 R63 2.05342 0.00010 -0.00005 0.00037 0.00031 2.05373 R64 2.05035 0.00013 -0.00064 0.00006 -0.00058 2.04977 A1 1.25673 -0.00004 0.00068 -0.00260 -0.00193 1.25480 A2 2.06563 0.00043 0.00168 0.00722 0.00890 2.07453 A3 1.55653 -0.00032 -0.00040 0.00298 0.00265 1.55918 A4 2.23375 -0.00045 -0.00364 -0.01052 -0.01417 2.21958 A5 1.65814 0.00021 -0.00185 0.00009 -0.00177 1.65637 A6 2.80830 -0.00034 0.00109 0.00122 0.00222 2.81052 A7 1.61247 -0.00030 0.00204 -0.00336 -0.00125 1.61122 A8 1.69131 0.00005 -0.00179 -0.00269 -0.00452 1.68678 A9 1.95643 -0.00002 0.00241 0.00202 0.00444 1.96087 A10 1.69079 0.00042 0.00007 0.00422 0.00433 1.69512 A11 1.82431 -0.00015 -0.00094 0.00222 0.00115 1.82546 A12 1.75063 -0.00013 0.00101 -0.00195 -0.00100 1.74963 A13 1.94212 0.00016 -0.00119 0.00032 -0.00087 1.94125 A14 1.85237 -0.00010 -0.00111 -0.00058 -0.00167 1.85070 A15 2.12915 -0.00014 0.00178 -0.00531 -0.00351 2.12564 A16 1.89821 -0.00002 -0.00023 0.00167 0.00147 1.89967 A17 1.87296 0.00020 -0.00059 0.00578 0.00518 1.87814 A18 1.44517 0.00035 -0.00156 0.00345 0.00181 1.44699 A19 2.03490 -0.00034 -0.00372 -0.00391 -0.00754 2.02735 A20 1.92289 0.00005 0.00279 0.00115 0.00391 1.92680 A21 2.09986 0.00014 0.00174 -0.00218 -0.00045 2.09942 A22 1.96996 -0.00000 0.00003 0.00643 0.00647 1.97643 A23 1.93977 -0.00011 0.00033 -0.00318 -0.00289 1.93688 A24 2.22254 0.00049 0.00287 0.00069 0.00357 2.22612 A25 1.93203 -0.00100 -0.00014 -0.00611 -0.00624 1.92580 A26 2.12698 0.00050 -0.00282 0.00551 0.00271 2.12970 A27 2.01444 0.00017 0.00034 0.00150 0.00183 2.01627 A28 1.87792 -0.00001 -0.00029 -0.00061 -0.00090 1.87701 A29 1.90230 0.00002 0.00008 0.00058 0.00065 1.90295 A30 1.90247 -0.00004 -0.00005 -0.00069 -0.00074 1.90173 A31 1.95112 0.00001 -0.00009 0.00056 0.00047 1.95159 A32 1.95398 0.00001 -0.00017 -0.00004 -0.00021 1.95377 A33 1.87528 0.00001 0.00053 0.00019 0.00072 1.87601 A34 1.93930 -0.00013 0.00004 -0.00113 -0.00109 1.93821 A35 1.93639 0.00002 -0.00014 0.00018 0.00004 1.93643 A36 1.91809 0.00012 0.00006 0.00117 0.00122 1.91932 A37 1.89035 0.00002 0.00023 -0.00043 -0.00019 1.89015 A38 1.88812 0.00002 -0.00006 0.00023 0.00017 1.88829 A39 1.89016 -0.00004 -0.00013 -0.00001 -0.00015 1.89001 A40 2.07738 0.00007 -0.00086 0.00006 -0.00080 2.07658 A41 2.12798 0.00003 0.00043 0.00050 0.00092 2.12891 A42 2.07490 -0.00009 0.00046 -0.00017 0.00028 2.07518 A43 2.10670 0.00004 -0.00029 0.00019 -0.00010 2.10660 A44 2.08798 -0.00005 0.00010 -0.00038 -0.00028 2.08770 A45 2.08846 0.00001 0.00018 0.00021 0.00039 2.08884 A46 2.09710 -0.00002 0.00002 -0.00018 -0.00016 2.09694 A47 2.08916 0.00006 -0.00013 0.00055 0.00043 2.08959 A48 2.09693 -0.00004 0.00010 -0.00038 -0.00027 2.09666 A49 2.08468 -0.00001 0.00006 0.00000 0.00006 2.08474 A50 2.09820 0.00001 0.00003 0.00003 0.00007 2.09826 A51 2.10030 -0.00001 -0.00009 -0.00003 -0.00012 2.10018 A52 2.10078 0.00002 -0.00006 0.00015 0.00009 2.10088 A53 2.09618 -0.00006 0.00005 -0.00042 -0.00037 2.09580 A54 2.08622 0.00004 0.00001 0.00028 0.00028 2.08650 A55 2.10207 0.00006 -0.00020 0.00004 -0.00016 2.10191 A56 2.08308 -0.00007 0.00022 -0.00032 -0.00009 2.08298 A57 2.09799 0.00001 -0.00003 0.00030 0.00027 2.09825 A58 2.05133 -0.00022 -0.00164 -0.00127 -0.00292 2.04841 A59 2.15028 0.00020 0.00153 0.00069 0.00222 2.15250 A60 2.08157 0.00001 0.00011 0.00058 0.00069 2.08227 A61 2.09936 0.00003 -0.00003 -0.00008 -0.00011 2.09925 A62 2.09633 -0.00010 -0.00018 -0.00102 -0.00119 2.09513 A63 2.08735 0.00007 0.00020 0.00113 0.00133 2.08868 A64 2.09992 -0.00005 -0.00002 -0.00036 -0.00038 2.09954 A65 2.08490 0.00008 -0.00005 0.00067 0.00063 2.08553 A66 2.09832 -0.00003 0.00006 -0.00031 -0.00025 2.09807 A67 2.08846 0.00003 -0.00001 0.00038 0.00037 2.08883 A68 2.09750 -0.00003 -0.00003 -0.00035 -0.00038 2.09713 A69 2.09722 -0.00000 0.00004 -0.00003 0.00000 2.09723 A70 2.09929 -0.00002 -0.00004 -0.00013 -0.00017 2.09912 A71 2.09843 -0.00001 0.00018 -0.00013 0.00005 2.09848 A72 2.08545 0.00003 -0.00014 0.00027 0.00012 2.08557 A73 2.09773 -0.00000 -0.00000 -0.00039 -0.00039 2.09733 A74 2.10263 -0.00006 0.00017 -0.00036 -0.00019 2.10244 A75 2.08278 0.00006 -0.00018 0.00071 0.00053 2.08331 A76 2.14733 -0.00032 -0.00018 0.00077 0.00057 2.14790 A77 2.07726 0.00121 -0.00011 0.00362 0.00350 2.08076 A78 2.05762 -0.00089 0.00042 -0.00438 -0.00396 2.05366 A79 2.11061 0.00048 0.00006 0.00266 0.00273 2.11334 A80 2.08521 -0.00004 -0.00052 0.00012 -0.00040 2.08481 A81 2.08736 -0.00044 0.00045 -0.00280 -0.00236 2.08500 A82 2.10109 -0.00001 -0.00029 -0.00009 -0.00038 2.10071 A83 2.08615 0.00001 0.00022 0.00013 0.00035 2.08650 A84 2.09594 -0.00000 0.00007 -0.00004 0.00003 2.09597 A85 2.08379 -0.00013 0.00028 -0.00115 -0.00087 2.08292 A86 2.09951 0.00011 -0.00023 0.00109 0.00087 2.10038 A87 2.09988 0.00001 -0.00005 0.00006 0.00000 2.09989 A88 2.09616 0.00024 -0.00005 0.00083 0.00078 2.09694 A89 2.09769 -0.00014 -0.00017 -0.00061 -0.00079 2.09691 A90 2.08934 -0.00010 0.00022 -0.00022 0.00000 2.08934 A91 2.11707 0.00031 -0.00044 0.00216 0.00172 2.11879 A92 2.09448 -0.00001 0.00020 -0.00061 -0.00041 2.09407 A93 2.07161 -0.00030 0.00024 -0.00155 -0.00132 2.07029 A94 2.11286 -0.00023 -0.00112 -0.00097 -0.00212 2.11074 A95 2.09771 0.00050 0.00054 0.00254 0.00305 2.10077 A96 2.07259 -0.00027 0.00050 -0.00169 -0.00120 2.07138 A97 2.10403 0.00011 -0.00006 0.00066 0.00060 2.10463 A98 2.09761 -0.00017 0.00002 -0.00165 -0.00163 2.09597 A99 2.08151 0.00006 0.00002 0.00105 0.00106 2.08257 A100 2.09887 0.00003 -0.00013 0.00031 0.00018 2.09905 A101 2.08475 0.00007 0.00011 0.00060 0.00071 2.08546 A102 2.09952 -0.00011 0.00001 -0.00091 -0.00090 2.09862 A103 2.08773 0.00000 -0.00006 -0.00010 -0.00017 2.08756 A104 2.09891 -0.00005 0.00009 -0.00027 -0.00018 2.09873 A105 2.09651 0.00005 -0.00001 0.00039 0.00037 2.09688 A106 2.09975 -0.00006 0.00048 -0.00057 -0.00009 2.09966 A107 2.09655 0.00004 -0.00027 0.00028 0.00001 2.09656 A108 2.08678 0.00001 -0.00019 0.00025 0.00006 2.08684 A109 2.10240 0.00019 -0.00076 0.00150 0.00075 2.10315 A110 2.09828 -0.00010 0.00036 -0.00049 -0.00014 2.09814 A111 2.08247 -0.00009 0.00043 -0.00102 -0.00060 2.08187 D1 0.07434 -0.00017 0.00635 -0.00661 -0.00027 0.07407 D2 1.57402 -0.00009 0.00390 -0.01060 -0.00676 1.56726 D3 -3.00909 -0.00018 0.00176 -0.01164 -0.00996 -3.01905 D4 -1.29708 0.00006 0.00109 -0.00494 -0.00383 -1.30091 D5 -0.06957 0.00013 -0.00594 0.00604 0.00009 -0.06948 D6 2.03142 0.00041 -0.00536 0.00475 -0.00060 2.03082 D7 -2.02038 0.00001 -0.00548 -0.00201 -0.00749 -2.02787 D8 -2.13280 -0.00026 -0.00829 -0.00173 -0.01002 -2.14283 D9 -0.03181 0.00002 -0.00771 -0.00302 -0.01071 -0.04253 D10 2.19957 -0.00038 -0.00783 -0.00978 -0.01761 2.18196 D11 0.10905 -0.00009 -0.02002 -0.00892 -0.02894 0.08011 D12 2.21004 0.00019 -0.01944 -0.01021 -0.02963 2.18041 D13 -1.84176 -0.00021 -0.01956 -0.01697 -0.03652 -1.87828 D14 2.18810 -0.00022 -0.01081 -0.00340 -0.01422 2.17388 D15 -1.99410 0.00006 -0.01023 -0.00469 -0.01491 -2.00901 D16 0.23729 -0.00034 -0.01035 -0.01145 -0.02180 0.21549 D17 0.21203 0.00006 0.00776 0.01407 0.02185 0.23387 D18 -2.92932 0.00009 0.01007 0.01408 0.02416 -2.90516 D19 1.47275 0.00010 0.00740 0.01057 0.01792 1.49067 D20 -1.66860 0.00013 0.00971 0.01058 0.02024 -1.64837 D21 -1.40780 0.00033 0.00892 0.01107 0.02000 -1.38780 D22 1.73403 0.00036 0.01123 0.01108 0.02232 1.75635 D23 3.12431 -0.00015 0.00913 0.00720 0.01636 3.14067 D24 -0.01704 -0.00012 0.01144 0.00721 0.01867 0.00164 D25 0.37959 -0.00036 -0.01263 -0.01771 -0.03036 0.34924 D26 -2.81037 -0.00031 -0.01008 -0.01759 -0.02769 -2.83806 D27 0.20978 -0.00015 0.00067 -0.00335 -0.00269 0.20709 D28 -2.98018 -0.00010 0.00322 -0.00323 -0.00002 -2.98020 D29 2.44725 0.00003 -0.01110 -0.01017 -0.02127 2.42599 D30 -0.74271 0.00008 -0.00855 -0.01006 -0.01860 -0.76131 D31 -1.85772 0.00010 -0.00895 -0.00782 -0.01676 -1.87448 D32 1.23550 0.00015 -0.00641 -0.00771 -0.01410 1.22141 D33 -1.16009 0.00008 0.00938 -0.00163 0.00770 -1.15238 D34 1.97401 -0.00017 0.01048 -0.02167 -0.01124 1.96277 D35 -2.36289 0.00026 0.00577 0.00180 0.00761 -2.35528 D36 0.77121 0.00002 0.00687 -0.01824 -0.01133 0.75988 D37 2.23811 0.00016 0.00676 0.00291 0.00967 2.24778 D38 -0.91098 -0.00008 0.00786 -0.01712 -0.00927 -0.92025 D39 0.48670 -0.00008 0.00821 0.00363 0.01186 0.49856 D40 -2.66239 -0.00032 0.00931 -0.01640 -0.00708 -2.66947 D41 -0.10216 0.00022 -0.00875 0.00897 0.00020 -0.10196 D42 -2.37876 0.00039 -0.01092 0.01654 0.00562 -2.37314 D43 1.87237 0.00012 -0.00895 0.00984 0.00087 1.87324 D44 0.07719 -0.00016 0.00659 -0.00686 -0.00025 0.07695 D45 -1.95902 0.00002 0.01153 -0.00400 0.00756 -1.95146 D46 1.97793 0.00004 0.00899 -0.00416 0.00484 1.98277 D47 2.22844 -0.00014 0.00698 -0.01146 -0.00445 2.22398 D48 0.19223 0.00003 0.01193 -0.00859 0.00335 0.19558 D49 -2.15401 0.00005 0.00939 -0.00875 0.00063 -2.15338 D50 -1.86189 0.00001 0.00746 -0.00591 0.00156 -1.86032 D51 2.38509 0.00019 0.01240 -0.00305 0.00937 2.39446 D52 0.03885 0.00021 0.00986 -0.00321 0.00664 0.04549 D53 -3.09335 -0.00004 0.00595 -0.00411 0.00181 -3.09154 D54 -0.03487 0.00001 0.00649 0.00134 0.00780 -0.02706 D55 1.13025 0.00011 0.00423 0.00246 0.00671 1.13696 D56 -2.09445 0.00015 0.00477 0.00791 0.01270 -2.08175 D57 -1.07394 0.00005 0.00363 -0.00128 0.00236 -1.07158 D58 1.98454 0.00009 0.00417 0.00418 0.00835 1.99289 D59 -1.33338 -0.00018 -0.00159 0.00935 0.00783 -1.32554 D60 1.74731 -0.00017 -0.00259 0.01129 0.00876 1.75606 D61 0.36815 0.00012 -0.00496 0.00999 0.00499 0.37314 D62 -2.83435 0.00013 -0.00597 0.01193 0.00591 -2.82844 D63 2.72668 0.00015 -0.00260 0.01407 0.01146 2.73815 D64 -0.47582 0.00015 -0.00360 0.01601 0.01238 -0.46343 D65 -3.03811 -0.00012 0.00548 -0.00737 -0.00191 -3.04001 D66 0.04647 -0.00011 0.00471 -0.00571 -0.00099 0.04549 D67 -3.13463 -0.00002 -0.00128 -0.00301 -0.00429 -3.13893 D68 -1.01578 -0.00001 -0.00152 -0.00236 -0.00389 -1.01966 D69 1.02614 -0.00001 -0.00087 -0.00220 -0.00307 1.02307 D70 -1.07272 0.00007 -0.00193 0.01012 0.00818 -1.06454 D71 1.03139 0.00002 -0.00170 0.00894 0.00723 1.03862 D72 3.12127 0.00005 -0.00192 0.00979 0.00787 3.12914 D73 3.12240 0.00005 -0.00178 0.00946 0.00768 3.13008 D74 -1.05667 -0.00000 -0.00155 0.00828 0.00673 -1.04994 D75 1.03321 0.00003 -0.00177 0.00914 0.00737 1.04057 D76 1.01726 0.00002 -0.00229 0.00885 0.00656 1.02382 D77 3.12137 -0.00003 -0.00206 0.00767 0.00562 3.12698 D78 -1.07194 0.00001 -0.00228 0.00853 0.00625 -1.06568 D79 3.07891 0.00005 0.00074 0.00388 0.00461 3.08352 D80 -0.07335 0.00008 0.00010 0.00514 0.00524 -0.06811 D81 0.01787 0.00000 0.00021 -0.00144 -0.00122 0.01665 D82 -3.13439 0.00003 -0.00043 -0.00017 -0.00060 -3.13499 D83 -3.07707 -0.00006 -0.00044 -0.00433 -0.00478 -3.08185 D84 0.05320 -0.00003 -0.00072 -0.00256 -0.00328 0.04991 D85 -0.01847 -0.00001 0.00003 0.00112 0.00116 -0.01731 D86 3.11180 0.00003 -0.00024 0.00289 0.00265 3.11445 D87 -0.00734 0.00001 -0.00030 0.00109 0.00079 -0.00655 D88 3.13316 0.00001 -0.00006 0.00070 0.00064 3.13380 D89 -3.13827 -0.00001 0.00034 -0.00017 0.00017 -3.13810 D90 0.00224 -0.00002 0.00058 -0.00056 0.00002 0.00226 D91 -0.00280 -0.00002 0.00015 -0.00041 -0.00026 -0.00306 D92 -3.14115 -0.00001 0.00027 -0.00032 -0.00005 -3.14120 D93 3.13989 -0.00001 -0.00009 -0.00002 -0.00011 3.13977 D94 0.00154 0.00000 0.00003 0.00007 0.00009 0.00163 D95 0.00216 0.00001 0.00009 0.00010 0.00019 0.00236 D96 -3.13379 -0.00000 -0.00000 -0.00097 -0.00097 -3.13476 D97 3.14051 -0.00000 -0.00003 0.00002 -0.00001 3.14050 D98 0.00456 -0.00002 -0.00012 -0.00106 -0.00118 0.00338 D99 0.00863 0.00001 -0.00019 -0.00047 -0.00065 0.00797 D100 -3.12154 -0.00003 0.00009 -0.00225 -0.00216 -3.12370 D101 -3.13857 0.00002 -0.00010 0.00060 0.00051 -3.13807 D102 0.01445 -0.00002 0.00018 -0.00118 -0.00100 0.01344 D103 3.13488 0.00001 0.00365 0.00027 0.00391 3.13879 D104 -0.02532 0.00009 0.00341 0.00256 0.00597 -0.01936 D105 -0.00695 -0.00002 0.00143 0.00026 0.00169 -0.00526 D106 3.11603 0.00007 0.00119 0.00255 0.00375 3.11978 D107 -3.13359 -0.00001 -0.00369 0.00004 -0.00366 -3.13725 D108 -0.00229 -0.00005 -0.00460 -0.00429 -0.00889 -0.01119 D109 0.00825 0.00002 -0.00136 0.00005 -0.00130 0.00695 D110 3.13955 -0.00002 -0.00226 -0.00428 -0.00654 3.13301 D111 0.00102 0.00002 -0.00040 0.00062 0.00021 0.00123 D112 3.13262 0.00004 -0.00068 0.00106 0.00038 3.13301 D113 -3.12206 -0.00006 -0.00017 -0.00164 -0.00181 -3.12387 D114 0.00954 -0.00004 -0.00044 -0.00119 -0.00164 0.00790 D115 0.00365 -0.00003 -0.00071 -0.00181 -0.00251 0.00114 D116 -3.13785 -0.00006 0.00007 -0.00307 -0.00300 -3.14085 D117 -3.12787 -0.00004 -0.00043 -0.00226 -0.00269 -3.13056 D118 0.01381 -0.00008 0.00035 -0.00353 -0.00318 0.01063 D119 -0.00234 0.00003 0.00078 0.00212 0.00290 0.00056 D120 -3.13744 0.00001 0.00111 0.00167 0.00278 -3.13466 D121 3.13917 0.00006 -0.00000 0.00339 0.00339 -3.14063 D122 0.00406 0.00005 0.00033 0.00294 0.00327 0.00733 D123 -0.00365 -0.00003 0.00026 -0.00125 -0.00099 -0.00464 D124 -3.13506 0.00001 0.00115 0.00304 0.00419 -3.13087 D125 3.13150 -0.00001 -0.00007 -0.00080 -0.00087 3.13063 D126 0.00009 0.00003 0.00083 0.00348 0.00431 0.00440 D127 3.10200 0.00002 0.00243 -0.00312 -0.00069 3.10131 D128 -0.04419 -0.00011 0.00166 -0.00754 -0.00588 -0.05006 D129 0.00826 -0.00008 -0.00006 -0.00345 -0.00351 0.00475 D130 -3.13792 -0.00022 -0.00084 -0.00786 -0.00870 3.13657 D131 -3.10390 0.00003 -0.00211 0.00291 0.00080 -3.10310 D132 0.04606 0.00003 -0.00188 0.00370 0.00182 0.04788 D133 -0.00819 0.00009 0.00029 0.00315 0.00344 -0.00475 D134 -3.14142 0.00009 0.00052 0.00394 0.00446 -3.13696 D135 -0.00319 0.00003 -0.00013 0.00151 0.00138 -0.00181 D136 3.13530 -0.00000 -0.00076 0.00067 -0.00009 3.13521 D137 -3.14019 0.00016 0.00065 0.00592 0.00657 -3.13362 D138 -0.00170 0.00013 0.00001 0.00508 0.00509 0.00340 D139 -0.00222 0.00002 0.00010 0.00082 0.00092 -0.00131 D140 3.13686 0.00001 -0.00018 0.00108 0.00089 3.13775 D141 -3.14070 0.00005 0.00074 0.00166 0.00240 -3.13830 D142 -0.00162 0.00004 0.00046 0.00192 0.00238 0.00076 D143 0.00232 -0.00002 0.00012 -0.00112 -0.00100 0.00132 D144 -3.14151 -0.00005 0.00050 -0.00226 -0.00176 3.13992 D145 -3.13676 -0.00001 0.00041 -0.00139 -0.00098 -3.13774 D146 0.00260 -0.00004 0.00079 -0.00253 -0.00174 0.00086 D147 0.00300 -0.00003 -0.00033 -0.00088 -0.00122 0.00178 D148 3.13634 -0.00004 -0.00056 -0.00166 -0.00222 3.13411 D149 -3.13637 -0.00000 -0.00071 0.00025 -0.00046 -3.13683 D150 -0.00303 -0.00001 -0.00094 -0.00052 -0.00146 -0.00449 D151 3.14142 -0.00036 0.00061 -0.02323 -0.02259 3.11883 D152 0.00887 -0.00051 0.00135 -0.03121 -0.02983 -0.02096 D153 0.00721 -0.00012 -0.00048 -0.00349 -0.00398 0.00324 D154 -3.12533 -0.00027 0.00027 -0.01148 -0.01122 -3.13655 D155 3.10870 0.00036 -0.00095 0.02275 0.02183 3.13053 D156 -0.04221 0.00028 0.00215 0.02136 0.02353 -0.01868 D157 -0.04022 0.00012 0.00014 0.00317 0.00331 -0.03691 D158 3.09205 0.00005 0.00324 0.00178 0.00501 3.09707 D159 0.02637 0.00001 0.00094 -0.00011 0.00084 0.02721 D160 -3.12506 0.00000 -0.00049 -0.00030 -0.00079 -3.12585 D161 -3.12418 0.00016 0.00020 0.00779 0.00801 -3.11618 D162 0.00757 0.00015 -0.00123 0.00760 0.00638 0.01395 D163 -0.02704 0.00009 -0.00102 0.00404 0.00301 -0.02403 D164 3.12428 0.00003 -0.00263 0.00177 -0.00086 3.12342 D165 3.12447 0.00010 0.00042 0.00422 0.00465 3.12912 D166 -0.00740 0.00004 -0.00119 0.00196 0.00078 -0.00662 D167 -0.00598 -0.00009 0.00066 -0.00432 -0.00366 -0.00964 D168 -3.13198 -0.00002 -0.00112 -0.00099 -0.00210 -3.13408 D169 3.12591 -0.00003 0.00227 -0.00206 0.00020 3.12611 D170 -0.00009 0.00004 0.00049 0.00127 0.00176 0.00167 D171 0.03993 -0.00002 -0.00023 0.00073 0.00050 0.04043 D172 -3.09243 0.00006 -0.00330 0.00210 -0.00119 -3.09361 D173 -3.11716 -0.00008 0.00153 -0.00258 -0.00105 -3.11822 D174 0.03366 -0.00001 -0.00153 -0.00121 -0.00274 0.03093 Item Value Threshold Converged? Maximum Force 0.001213 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.112073 0.001800 NO RMS Displacement 0.025255 0.001200 NO Predicted change in Energy=-9.146022D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.773743 0.303717 -0.251903 2 8 0 0.191150 1.546854 -0.823637 3 6 0 1.304282 0.873254 -1.487103 4 6 0 0.997653 -0.570383 -1.130406 5 6 0 1.880332 -1.313128 -0.211574 6 8 0 2.655186 -0.853155 0.606075 7 8 0 1.669215 -2.663477 -0.334716 8 6 0 2.380952 -3.491822 0.606290 9 6 0 2.021861 -4.936281 0.307469 10 1 0 0.946689 -5.107378 0.427718 11 1 0 2.300294 -5.205060 -0.716864 12 1 0 2.553464 -5.603915 0.994750 13 1 0 3.455241 -3.309520 0.501083 14 1 0 2.095880 -3.201190 1.622826 15 1 0 0.732677 -1.178611 -1.992567 16 6 0 2.627640 1.519779 -1.130861 17 6 0 3.800732 1.038680 -1.727603 18 6 0 5.027074 1.650121 -1.479352 19 6 0 5.099261 2.760701 -0.633963 20 6 0 3.934308 3.251419 -0.046103 21 6 0 2.704055 2.637825 -0.296392 22 1 0 1.796792 3.031721 0.149079 23 1 0 3.977652 4.118603 0.608141 24 1 0 6.055593 3.239042 -0.439658 25 1 0 5.928244 1.259310 -1.944947 26 1 0 3.753717 0.172639 -2.384328 27 1 0 1.145223 1.013853 -2.564514 28 6 0 -0.457552 -0.363183 1.436831 29 6 0 0.381124 0.382188 2.277470 30 6 0 0.658735 -0.064236 3.568599 31 6 0 0.105414 -1.257793 4.035160 32 6 0 -0.727928 -2.005467 3.201814 33 6 0 -1.007966 -1.563967 1.906296 34 1 0 -1.665800 -2.151698 1.274395 35 1 0 -1.168773 -2.932911 3.558124 36 1 0 0.322768 -1.603311 5.042214 37 1 0 1.316692 0.519292 4.206321 38 1 0 0.830000 1.303276 1.919249 39 6 0 -2.083754 1.585367 0.259222 40 6 0 -2.138110 2.882214 -0.278517 41 6 0 -3.147902 3.775444 0.091729 42 6 0 -4.127674 3.391707 1.006467 43 6 0 -4.091598 2.105555 1.548323 44 6 0 -3.082693 1.216930 1.176738 45 1 0 -3.074335 0.225111 1.618830 46 1 0 -4.848086 1.793195 2.263811 47 1 0 -4.910578 4.087633 1.296818 48 1 0 -3.162581 4.775121 -0.335467 49 1 0 -1.380187 3.198047 -0.984555 50 6 0 -1.900178 -0.793519 -1.246444 51 6 0 -3.033128 -0.271572 -1.888319 52 6 0 -3.858963 -1.096945 -2.655546 53 6 0 -3.583794 -2.458975 -2.765850 54 6 0 -2.459922 -2.990066 -2.127857 55 6 0 -1.610916 -2.162706 -1.394315 56 1 0 -0.718972 -2.584007 -0.943207 57 1 0 -2.233566 -4.049521 -2.214043 58 1 0 -4.235917 -3.103751 -3.348905 59 1 0 -4.723729 -0.670943 -3.157015 60 1 0 -3.274749 0.780591 -1.793735 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1490139 0.1147615 0.0956729 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3637.4894148419 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.52D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93710/Gau-95540.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999993 0.000158 0.000119 -0.003834 Ang= 0.44 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.33652862 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T 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 15 0.000817360 -0.001345519 -0.000315740 2 8 -0.000710351 0.001073486 0.000352051 3 6 -0.000148973 0.000255833 -0.000153677 4 6 -0.000607272 0.000061732 0.000528136 5 6 0.000360940 -0.000659977 -0.000032209 6 8 0.000114259 0.000631917 -0.000515642 7 8 0.000043344 -0.000242705 -0.000331081 8 6 -0.000247353 0.000255876 0.000054957 9 6 0.000101251 -0.000125956 -0.000037559 10 1 -0.000025279 0.000001541 0.000052065 11 1 0.000015046 0.000030692 -0.000004008 12 1 -0.000004848 -0.000010347 -0.000007567 13 1 0.000083734 -0.000033465 0.000064214 14 1 0.000013583 -0.000098843 -0.000034363 15 1 0.000118818 0.000056323 -0.000103992 16 6 0.000135001 -0.000134248 0.000103881 17 6 -0.000077958 -0.000139651 0.000255578 18 6 -0.000120007 0.000034528 -0.000015155 19 6 -0.000087190 0.000119851 -0.000116011 20 6 0.000107883 0.000043231 -0.000096529 21 6 0.000145421 -0.000087423 0.000090605 22 1 0.000059580 0.000005401 0.000021561 23 1 -0.000011444 -0.000015670 0.000027443 24 1 0.000013940 -0.000022251 0.000016207 25 1 0.000017176 -0.000018518 0.000003470 26 1 0.000043190 0.000073743 0.000015461 27 1 -0.000032987 -0.000107883 0.000085331 28 6 -0.000304756 0.000186916 -0.000211473 29 6 -0.000026527 -0.000045767 -0.000194692 30 6 0.000089380 0.000094466 -0.000050875 31 6 -0.000032853 0.000187804 0.000098314 32 6 0.000014004 0.000004758 0.000188295 33 6 -0.000012712 -0.000109915 0.000128589 34 1 0.000165687 0.000061726 -0.000050931 35 1 -0.000021772 -0.000023944 -0.000024438 36 1 0.000013924 -0.000017390 -0.000031025 37 1 -0.000028128 -0.000025773 -0.000002464 38 1 -0.000088928 -0.000080171 -0.000063706 39 6 -0.000167186 0.000412944 0.000278766 40 6 -0.000161736 -0.000031552 0.000136084 41 6 0.000075219 -0.000214948 -0.000201482 42 6 0.000078195 -0.000018258 -0.000027399 43 6 0.000173468 0.000050518 0.000102742 44 6 0.000105477 0.000007132 0.000197897 45 1 0.000022187 -0.000028327 -0.000135516 46 1 0.000023402 -0.000059629 -0.000053346 47 1 -0.000014999 0.000023094 -0.000039037 48 1 0.000082889 0.000025880 0.000036343 49 1 0.000043151 0.000098274 0.000094336 50 6 0.000219712 -0.000164488 -0.000342659 51 6 0.000252757 0.000146835 0.000051242 52 6 -0.000100103 -0.000163052 -0.000002953 53 6 -0.000075357 -0.000155037 0.000102114 54 6 -0.000051134 -0.000170913 0.000088103 55 6 -0.000546368 0.000622040 -0.000111000 56 1 0.000212581 -0.000252937 -0.000050664 57 1 0.000007476 -0.000064772 0.000033081 58 1 0.000074211 0.000094650 0.000084748 59 1 0.000010559 0.000027181 0.000015938 60 1 -0.000148586 -0.000019041 0.000049640 ------------------------------------------------------------------- Cartesian Forces: Max 0.001345519 RMS 0.000226901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000783555 RMS 0.000142698 Search for a local minimum. Step number 16 out of a maximum of 359 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 14 15 16 DE= -9.86D-05 DEPred=-9.15D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 5.0454D+00 3.9743D-01 Trust test= 1.08D+00 RLast= 1.32D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 1 1 1 0 Eigenvalues --- 0.00215 0.00310 0.00420 0.00537 0.00597 Eigenvalues --- 0.00688 0.00831 0.01294 0.01475 0.01601 Eigenvalues --- 0.01622 0.01893 0.02032 0.02190 0.02231 Eigenvalues --- 0.02491 0.02696 0.02751 0.02821 0.02832 Eigenvalues --- 0.02834 0.02841 0.02841 0.02842 0.02845 Eigenvalues --- 0.02847 0.02851 0.02854 0.02855 0.02857 Eigenvalues --- 0.02858 0.02859 0.02860 0.02862 0.02864 Eigenvalues --- 0.02866 0.02868 0.02868 0.02870 0.02871 Eigenvalues --- 0.02873 0.02873 0.02877 0.02878 0.02894 Eigenvalues --- 0.02926 0.03237 0.03716 0.04020 0.04489 Eigenvalues --- 0.04673 0.05270 0.05487 0.05542 0.05609 Eigenvalues --- 0.05931 0.06605 0.07202 0.08218 0.09306 Eigenvalues --- 0.10901 0.11349 0.13538 0.13680 0.15734 Eigenvalues --- 0.15935 0.15947 0.15982 0.15988 0.15995 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16018 0.16039 Eigenvalues --- 0.16060 0.16080 0.16642 0.17577 0.19041 Eigenvalues --- 0.20113 0.21832 0.21957 0.21988 0.21991 Eigenvalues --- 0.21997 0.22003 0.22013 0.22017 0.22031 Eigenvalues --- 0.22055 0.22500 0.22653 0.23295 0.23498 Eigenvalues --- 0.23763 0.24115 0.24492 0.25028 0.25131 Eigenvalues --- 0.25909 0.26935 0.27462 0.28798 0.29055 Eigenvalues --- 0.29279 0.30525 0.31677 0.31759 0.31995 Eigenvalues --- 0.32035 0.32053 0.32099 0.32152 0.32530 Eigenvalues --- 0.32997 0.33020 0.33117 0.33178 0.33202 Eigenvalues --- 0.33237 0.33244 0.33252 0.33265 0.33277 Eigenvalues --- 0.33286 0.33298 0.33305 0.33313 0.33382 Eigenvalues --- 0.33493 0.33640 0.34116 0.34245 0.34585 Eigenvalues --- 0.36135 0.37959 0.42812 0.50251 0.50427 Eigenvalues --- 0.50496 0.50585 0.50635 0.50796 0.51070 Eigenvalues --- 0.51441 0.52254 0.54391 0.55859 0.56127 Eigenvalues --- 0.56324 0.56403 0.56461 0.56606 0.56614 Eigenvalues --- 0.56688 0.56709 0.56756 0.56902 0.56945 Eigenvalues --- 0.56996 0.57054 0.57306 1.00597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 RFO step: Lambda=-6.53521767D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13248 0.13705 -0.28055 0.01291 -0.00189 Iteration 1 RMS(Cart)= 0.01717251 RMS(Int)= 0.00004249 Iteration 2 RMS(Cart)= 0.00008042 RMS(Int)= 0.00001311 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16397 -0.00005 0.00051 0.00049 0.00099 3.16496 R2 4.08533 -0.00014 -0.00025 -0.00225 -0.00250 4.08283 R3 3.48272 -0.00003 0.00120 -0.00046 0.00075 3.48346 R4 3.59545 -0.00007 -0.00052 0.00090 0.00038 3.59583 R5 3.51605 -0.00005 -0.00199 0.00041 -0.00157 3.51448 R6 2.75990 0.00016 0.00007 0.00134 0.00142 2.76132 R7 2.86924 0.00042 -0.00127 0.00147 0.00021 2.86945 R8 2.86353 0.00036 -0.00138 0.00170 0.00033 2.86386 R9 2.07516 -0.00008 -0.00017 0.00000 -0.00017 2.07499 R10 2.78697 0.00069 -0.00071 0.00230 0.00160 2.78857 R11 2.05579 0.00014 -0.00059 0.00072 0.00013 2.05592 R12 2.29936 -0.00078 0.00021 -0.00080 -0.00059 2.29877 R13 2.59325 0.00017 -0.00035 0.00057 0.00023 2.59348 R14 2.72423 -0.00008 0.00012 -0.00042 -0.00030 2.72393 R15 2.86884 -0.00001 -0.00014 0.00023 0.00009 2.86893 R16 2.06871 0.00011 -0.00035 0.00051 0.00016 2.06887 R17 2.06930 0.00005 -0.00029 0.00036 0.00007 2.06936 R18 2.06986 -0.00001 -0.00015 0.00011 -0.00004 2.06982 R19 2.06925 0.00003 -0.00021 0.00025 0.00004 2.06930 R20 2.07069 0.00001 -0.00019 0.00022 0.00003 2.07072 R21 2.64811 -0.00003 0.00026 -0.00024 0.00003 2.64814 R22 2.64035 -0.00005 -0.00025 -0.00005 -0.00030 2.64005 R23 2.63168 -0.00013 0.00026 -0.00038 -0.00012 2.63156 R24 2.05583 0.00006 -0.00016 0.00018 0.00002 2.05585 R25 2.64108 -0.00015 0.00046 -0.00060 -0.00014 2.64093 R26 2.05418 0.00002 -0.00015 0.00018 0.00003 2.05421 R27 2.63446 -0.00017 0.00042 -0.00060 -0.00018 2.63428 R28 2.05375 0.00003 -0.00018 0.00022 0.00004 2.05380 R29 2.64066 -0.00011 0.00025 -0.00037 -0.00012 2.64054 R30 2.05444 0.00003 -0.00018 0.00023 0.00004 2.05448 R31 2.04992 -0.00006 0.00011 -0.00027 -0.00017 2.04975 R32 2.64941 -0.00003 0.00030 -0.00030 0.00000 2.64941 R33 2.64915 -0.00016 0.00004 -0.00045 -0.00042 2.64873 R34 2.63437 -0.00013 0.00024 -0.00042 -0.00018 2.63419 R35 2.05121 -0.00007 0.00004 -0.00002 0.00003 2.05124 R36 2.63779 -0.00016 0.00041 -0.00056 -0.00015 2.63764 R37 2.05286 0.00002 -0.00019 0.00022 0.00003 2.05289 R38 2.63747 -0.00019 0.00044 -0.00056 -0.00012 2.63735 R39 2.05345 0.00003 -0.00018 0.00021 0.00003 2.05348 R40 2.64002 -0.00015 0.00045 -0.00050 -0.00005 2.63997 R41 2.05403 0.00003 -0.00017 0.00020 0.00002 2.05405 R42 2.05057 0.00010 -0.00038 0.00037 -0.00001 2.05056 R43 2.65500 0.00003 -0.00009 0.00014 0.00005 2.65505 R44 2.65603 -0.00030 0.00108 -0.00085 0.00022 2.65625 R45 2.64198 -0.00023 0.00059 -0.00062 -0.00004 2.64195 R46 2.04640 0.00010 -0.00018 0.00010 -0.00008 2.04632 R47 2.63477 -0.00002 -0.00004 -0.00026 -0.00030 2.63446 R48 2.05456 0.00003 -0.00021 0.00021 -0.00000 2.05456 R49 2.63825 -0.00009 0.00060 -0.00051 0.00009 2.63834 R50 2.05412 0.00001 -0.00015 0.00017 0.00002 2.05414 R51 2.63589 -0.00025 0.00001 -0.00062 -0.00060 2.63529 R52 2.05430 0.00002 -0.00019 0.00022 0.00003 2.05433 R53 2.05209 0.00014 -0.00018 0.00044 0.00027 2.05236 R54 2.65102 -0.00001 0.00065 -0.00050 0.00016 2.65118 R55 2.65922 -0.00025 0.00010 -0.00045 -0.00034 2.65888 R56 2.64013 -0.00025 -0.00009 -0.00049 -0.00058 2.63955 R57 2.04787 0.00013 -0.00026 0.00058 0.00033 2.04820 R58 2.63413 -0.00011 0.00081 -0.00056 0.00025 2.63437 R59 2.05344 0.00002 -0.00017 0.00020 0.00003 2.05347 R60 2.64033 0.00000 -0.00030 -0.00009 -0.00040 2.63993 R61 2.05360 0.00003 -0.00020 0.00021 0.00001 2.05361 R62 2.63440 -0.00030 0.00096 -0.00095 0.00001 2.63442 R63 2.05373 -0.00002 -0.00009 0.00009 -0.00000 2.05373 R64 2.04977 0.00033 -0.00056 0.00104 0.00048 2.05025 A1 1.25480 0.00021 -0.00017 0.00120 0.00105 1.25584 A2 2.07453 0.00050 0.00215 0.00432 0.00647 2.08100 A3 1.55918 -0.00039 0.00173 -0.00327 -0.00147 1.55771 A4 2.21958 -0.00017 -0.00518 -0.00199 -0.00720 2.21239 A5 1.65637 0.00019 -0.00045 0.00192 0.00151 1.65788 A6 2.81052 -0.00017 0.00225 -0.00225 -0.00005 2.81047 A7 1.61122 -0.00003 -0.00224 0.00234 0.00007 1.61129 A8 1.68678 -0.00001 -0.00335 0.00135 -0.00196 1.68482 A9 1.96087 -0.00024 0.00251 -0.00094 0.00157 1.96244 A10 1.69512 0.00009 0.00310 -0.00302 0.00006 1.69518 A11 1.82546 -0.00013 -0.00055 -0.00105 -0.00160 1.82386 A12 1.74963 0.00003 0.00028 -0.00007 0.00021 1.74984 A13 1.94125 0.00009 -0.00154 0.00217 0.00062 1.94187 A14 1.85070 -0.00010 0.00042 -0.00160 -0.00118 1.84952 A15 2.12564 0.00004 -0.00111 0.00104 -0.00007 2.12557 A16 1.89967 0.00005 0.00016 0.00011 0.00026 1.89993 A17 1.87814 -0.00012 0.00183 -0.00186 -0.00002 1.87812 A18 1.44699 -0.00010 0.00013 0.00023 0.00036 1.44735 A19 2.02735 0.00010 -0.00434 0.00151 -0.00283 2.02452 A20 1.92680 -0.00001 0.00277 -0.00140 0.00134 1.92814 A21 2.09942 0.00032 0.00025 0.00234 0.00257 2.10199 A22 1.97643 -0.00010 0.00251 -0.00055 0.00195 1.97838 A23 1.93688 -0.00019 -0.00091 -0.00175 -0.00266 1.93422 A24 2.22612 0.00004 0.00239 -0.00094 0.00144 2.22756 A25 1.92580 0.00050 -0.00264 0.00209 -0.00057 1.92523 A26 2.12970 -0.00054 0.00054 -0.00128 -0.00075 2.12894 A27 2.01627 -0.00039 0.00096 -0.00159 -0.00062 2.01564 A28 1.87701 0.00015 -0.00082 0.00106 0.00024 1.87726 A29 1.90295 -0.00008 0.00038 -0.00060 -0.00022 1.90273 A30 1.90173 0.00002 -0.00029 0.00072 0.00042 1.90215 A31 1.95159 -0.00005 0.00029 -0.00068 -0.00039 1.95120 A32 1.95377 -0.00005 -0.00011 -0.00004 -0.00015 1.95362 A33 1.87601 0.00001 0.00055 -0.00044 0.00011 1.87612 A34 1.93821 -0.00009 -0.00005 -0.00056 -0.00061 1.93760 A35 1.93643 0.00003 -0.00013 0.00021 0.00009 1.93651 A36 1.91932 0.00001 0.00012 0.00021 0.00033 1.91965 A37 1.89015 0.00002 0.00007 -0.00011 -0.00004 1.89011 A38 1.88829 0.00003 0.00010 0.00005 0.00015 1.88844 A39 1.89001 0.00000 -0.00011 0.00020 0.00009 1.89011 A40 2.07658 0.00003 -0.00069 0.00009 -0.00061 2.07597 A41 2.12891 0.00011 0.00020 0.00072 0.00091 2.12981 A42 2.07518 -0.00014 0.00076 -0.00097 -0.00022 2.07496 A43 2.10660 0.00007 -0.00036 0.00055 0.00019 2.10679 A44 2.08770 -0.00003 0.00006 -0.00026 -0.00020 2.08751 A45 2.08884 -0.00004 0.00029 -0.00028 0.00001 2.08885 A46 2.09694 0.00000 -0.00014 0.00003 -0.00012 2.09682 A47 2.08959 0.00001 0.00006 0.00012 0.00017 2.08976 A48 2.09666 -0.00001 0.00009 -0.00014 -0.00005 2.09660 A49 2.08474 0.00000 0.00014 -0.00015 -0.00002 2.08473 A50 2.09826 -0.00001 -0.00004 0.00006 0.00002 2.09829 A51 2.10018 0.00000 -0.00010 0.00009 -0.00001 2.10017 A52 2.10088 0.00001 0.00004 0.00001 0.00005 2.10092 A53 2.09580 -0.00001 0.00001 -0.00015 -0.00014 2.09567 A54 2.08650 0.00001 -0.00005 0.00014 0.00009 2.08659 A55 2.10191 0.00006 -0.00041 0.00051 0.00010 2.10201 A56 2.08298 -0.00003 0.00011 -0.00015 -0.00005 2.08293 A57 2.09825 -0.00003 0.00031 -0.00036 -0.00005 2.09820 A58 2.04841 0.00046 -0.00243 0.00186 -0.00058 2.04784 A59 2.15250 -0.00041 0.00226 -0.00165 0.00061 2.15311 A60 2.08227 -0.00005 0.00017 -0.00021 -0.00004 2.08223 A61 2.09925 0.00001 0.00002 0.00013 0.00016 2.09941 A62 2.09513 0.00009 -0.00039 0.00036 -0.00003 2.09510 A63 2.08868 -0.00010 0.00037 -0.00047 -0.00011 2.08857 A64 2.09954 -0.00001 -0.00010 -0.00008 -0.00018 2.09936 A65 2.08553 0.00003 0.00004 0.00026 0.00030 2.08583 A66 2.09807 -0.00001 0.00006 -0.00017 -0.00011 2.09796 A67 2.08883 0.00002 0.00005 0.00001 0.00006 2.08889 A68 2.09713 0.00001 -0.00011 0.00009 -0.00002 2.09711 A69 2.09723 -0.00003 0.00006 -0.00011 -0.00004 2.09718 A70 2.09912 0.00002 -0.00005 0.00007 0.00002 2.09914 A71 2.09848 -0.00004 0.00017 -0.00026 -0.00009 2.09838 A72 2.08557 0.00002 -0.00012 0.00019 0.00007 2.08564 A73 2.09733 0.00002 -0.00008 0.00006 -0.00002 2.09731 A74 2.10244 -0.00003 0.00027 -0.00020 0.00006 2.10250 A75 2.08331 0.00001 -0.00022 0.00017 -0.00005 2.08326 A76 2.14790 0.00027 0.00094 0.00093 0.00186 2.14976 A77 2.08076 -0.00043 -0.00011 -0.00121 -0.00134 2.07942 A78 2.05366 0.00015 -0.00061 0.00027 -0.00035 2.05331 A79 2.11334 -0.00016 0.00058 -0.00052 0.00007 2.11341 A80 2.08481 0.00015 -0.00037 0.00080 0.00043 2.08524 A81 2.08500 0.00001 -0.00022 -0.00028 -0.00050 2.08450 A82 2.10071 0.00004 -0.00018 0.00030 0.00012 2.10082 A83 2.08650 -0.00011 0.00019 -0.00063 -0.00044 2.08606 A84 2.09597 0.00007 -0.00001 0.00034 0.00033 2.09629 A85 2.08292 -0.00001 -0.00001 -0.00012 -0.00014 2.08278 A86 2.10038 0.00004 0.00006 0.00029 0.00035 2.10072 A87 2.09989 -0.00003 -0.00005 -0.00016 -0.00021 2.09968 A88 2.09694 0.00000 0.00002 0.00004 0.00006 2.09700 A89 2.09691 0.00007 -0.00026 0.00040 0.00013 2.09704 A90 2.08934 -0.00007 0.00024 -0.00044 -0.00020 2.08914 A91 2.11879 -0.00002 0.00022 0.00002 0.00024 2.11904 A92 2.09407 0.00002 -0.00017 0.00014 -0.00003 2.09404 A93 2.07029 0.00001 -0.00006 -0.00015 -0.00021 2.07008 A94 2.11074 -0.00057 -0.00090 -0.00203 -0.00299 2.10775 A95 2.10077 0.00055 0.00069 0.00220 0.00283 2.10359 A96 2.07138 0.00002 0.00018 -0.00015 -0.00000 2.07138 A97 2.10463 0.00001 -0.00007 0.00017 0.00012 2.10475 A98 2.09597 -0.00000 -0.00015 -0.00031 -0.00047 2.09551 A99 2.08257 -0.00001 0.00023 0.00013 0.00035 2.08293 A100 2.09905 -0.00007 0.00006 -0.00023 -0.00017 2.09889 A101 2.08546 0.00004 0.00012 0.00017 0.00029 2.08575 A102 2.09862 0.00003 -0.00019 0.00008 -0.00012 2.09850 A103 2.08756 0.00004 -0.00008 0.00023 0.00015 2.08771 A104 2.09873 -0.00007 0.00009 -0.00044 -0.00035 2.09838 A105 2.09688 0.00003 0.00000 0.00019 0.00019 2.09708 A106 2.09966 -0.00002 0.00022 -0.00027 -0.00005 2.09961 A107 2.09656 0.00009 -0.00016 0.00047 0.00030 2.09686 A108 2.08684 -0.00006 -0.00004 -0.00023 -0.00027 2.08657 A109 2.10315 0.00002 -0.00033 0.00030 -0.00002 2.10313 A110 2.09814 0.00000 0.00007 -0.00006 -0.00000 2.09814 A111 2.08187 -0.00003 0.00029 -0.00027 0.00001 2.08188 D1 0.07407 -0.00003 0.00175 -0.00184 -0.00011 0.07397 D2 1.56726 0.00014 0.00033 -0.00044 -0.00008 1.56718 D3 -3.01905 -0.00006 -0.00242 -0.00045 -0.00278 -3.02183 D4 -1.30091 -0.00026 0.00243 -0.00696 -0.00453 -1.30543 D5 -0.06948 0.00003 -0.00168 0.00171 0.00004 -0.06943 D6 2.03082 0.00036 -0.00198 0.00467 0.00270 2.03352 D7 -2.02787 0.00017 -0.00442 0.00223 -0.00219 -2.03007 D8 -2.14283 -0.00041 -0.00410 -0.00212 -0.00621 -2.14903 D9 -0.04253 -0.00009 -0.00440 0.00084 -0.00355 -0.04607 D10 2.18196 -0.00027 -0.00684 -0.00160 -0.00844 2.17352 D11 0.08011 -0.00011 -0.01330 0.00503 -0.00828 0.07184 D12 2.18041 0.00021 -0.01360 0.00799 -0.00562 2.17479 D13 -1.87828 0.00003 -0.01604 0.00555 -0.01051 -1.88880 D14 2.17388 -0.00018 -0.00633 -0.00158 -0.00791 2.16597 D15 -2.00901 0.00014 -0.00664 0.00138 -0.00526 -2.01426 D16 0.21549 -0.00004 -0.00908 -0.00106 -0.01015 0.20534 D17 0.23387 -0.00016 0.00675 0.00065 0.00741 0.24128 D18 -2.90516 -0.00016 0.00844 -0.00075 0.00770 -2.89746 D19 1.49067 0.00015 0.00613 0.00270 0.00887 1.49954 D20 -1.64837 0.00015 0.00783 0.00130 0.00916 -1.63921 D21 -1.38780 0.00022 0.00628 0.00304 0.00927 -1.37853 D22 1.75635 0.00022 0.00797 0.00163 0.00956 1.76591 D23 3.14067 0.00017 0.00382 0.00595 0.00977 -3.13275 D24 0.00164 0.00017 0.00552 0.00454 0.01006 0.01170 D25 0.34924 -0.00022 -0.00422 -0.00544 -0.00966 0.33958 D26 -2.83806 -0.00018 0.00056 -0.00561 -0.00505 -2.84311 D27 0.20709 -0.00010 0.00683 -0.00865 -0.00180 0.20529 D28 -2.98020 -0.00005 0.01160 -0.00883 0.00280 -2.97740 D29 2.42599 0.00023 -0.00199 -0.00143 -0.00342 2.42257 D30 -0.76131 0.00027 0.00279 -0.00161 0.00119 -0.76012 D31 -1.87448 -0.00000 0.00056 -0.00269 -0.00217 -1.87665 D32 1.22141 0.00005 0.00533 -0.00287 0.00244 1.22385 D33 -1.15238 0.00038 0.00805 0.00671 0.01479 -1.13760 D34 1.96277 0.00038 0.00071 0.00739 0.00813 1.97090 D35 -2.35528 0.00008 0.00882 0.00281 0.01163 -2.34365 D36 0.75988 0.00008 0.00148 0.00349 0.00497 0.76485 D37 2.24778 -0.00009 0.00999 -0.00017 0.00983 2.25761 D38 -0.92025 -0.00010 0.00265 0.00050 0.00317 -0.91708 D39 0.49856 -0.00008 0.01183 -0.00014 0.01165 0.51021 D40 -2.66947 -0.00008 0.00450 0.00054 0.00499 -2.66448 D41 -0.10196 0.00006 -0.00245 0.00261 0.00018 -0.10178 D42 -2.37314 -0.00006 -0.00040 0.00017 -0.00023 -2.37336 D43 1.87324 0.00009 -0.00203 0.00218 0.00016 1.87340 D44 0.07695 -0.00004 0.00187 -0.00189 -0.00003 0.07691 D45 -1.95146 -0.00014 0.00682 -0.00414 0.00268 -1.94878 D46 1.98277 -0.00009 0.00495 -0.00333 0.00161 1.98437 D47 2.22398 0.00013 -0.00065 0.00158 0.00093 2.22491 D48 0.19558 0.00002 0.00431 -0.00067 0.00364 0.19922 D49 -2.15338 0.00008 0.00243 0.00014 0.00257 -2.15081 D50 -1.86032 0.00004 0.00123 -0.00012 0.00110 -1.85923 D51 2.39446 -0.00006 0.00618 -0.00237 0.00381 2.39827 D52 0.04549 -0.00001 0.00431 -0.00157 0.00274 0.04823 D53 -3.09154 0.00017 0.00151 0.00819 0.00971 -3.08183 D54 -0.02706 0.00013 0.00520 0.00572 0.01093 -0.01614 D55 1.13696 0.00002 0.00339 0.00553 0.00891 1.14587 D56 -2.08175 -0.00001 0.00708 0.00306 0.01013 -2.07162 D57 -1.07158 0.00003 0.00226 0.00635 0.00861 -1.06297 D58 1.99289 -0.00000 0.00595 0.00388 0.00983 2.00272 D59 -1.32554 -0.00007 -0.01073 -0.00332 -0.01404 -1.33958 D60 1.75606 -0.00015 -0.00598 -0.00580 -0.01177 1.74430 D61 0.37314 0.00004 -0.01327 -0.00070 -0.01396 0.35918 D62 -2.82844 -0.00003 -0.00852 -0.00318 -0.01169 -2.84013 D63 2.73815 0.00002 -0.01003 -0.00105 -0.01111 2.72704 D64 -0.46343 -0.00006 -0.00528 -0.00354 -0.00883 -0.47227 D65 -3.04001 -0.00004 0.00157 -0.00444 -0.00286 -3.04287 D66 0.04549 -0.00009 0.00613 -0.00676 -0.00065 0.04484 D67 -3.13893 0.00003 -0.00171 0.00145 -0.00026 -3.13919 D68 -1.01966 0.00001 -0.00163 0.00092 -0.00071 -1.02038 D69 1.02307 -0.00001 -0.00092 0.00045 -0.00047 1.02260 D70 -1.06454 -0.00004 0.00099 0.00012 0.00111 -1.06342 D71 1.03862 -0.00006 0.00096 -0.00025 0.00071 1.03933 D72 3.12914 -0.00003 0.00082 0.00028 0.00110 3.13024 D73 3.13008 -0.00000 0.00088 0.00058 0.00146 3.13154 D74 -1.04994 -0.00002 0.00085 0.00021 0.00106 -1.04889 D75 1.04057 0.00001 0.00071 0.00074 0.00145 1.04202 D76 1.02382 0.00006 0.00004 0.00166 0.00170 1.02553 D77 3.12698 0.00004 0.00001 0.00129 0.00130 3.12828 D78 -1.06568 0.00006 -0.00013 0.00182 0.00169 -1.06400 D79 3.08352 0.00001 0.00263 -0.00053 0.00210 3.08562 D80 -0.06811 0.00002 0.00223 0.00011 0.00234 -0.06576 D81 0.01665 0.00003 -0.00091 0.00178 0.00087 0.01751 D82 -3.13499 0.00005 -0.00131 0.00243 0.00111 -3.13387 D83 -3.08185 -0.00001 -0.00232 0.00036 -0.00197 -3.08382 D84 0.04991 -0.00000 -0.00217 0.00059 -0.00158 0.04833 D85 -0.01731 -0.00004 0.00129 -0.00206 -0.00077 -0.01808 D86 3.11445 -0.00003 0.00144 -0.00183 -0.00038 3.11407 D87 -0.00655 -0.00001 0.00005 -0.00036 -0.00031 -0.00686 D88 3.13380 -0.00001 0.00034 -0.00046 -0.00012 3.13369 D89 -3.13810 -0.00002 0.00045 -0.00100 -0.00056 -3.13866 D90 0.00226 -0.00002 0.00074 -0.00111 -0.00037 0.00189 D91 -0.00306 -0.00001 0.00047 -0.00082 -0.00035 -0.00341 D92 -3.14120 -0.00000 0.00027 -0.00015 0.00012 -3.14108 D93 3.13977 -0.00001 0.00017 -0.00071 -0.00054 3.13923 D94 0.00163 -0.00000 -0.00003 -0.00004 -0.00007 0.00156 D95 0.00236 0.00001 -0.00010 0.00054 0.00044 0.00280 D96 -3.13476 0.00002 -0.00071 0.00101 0.00030 -3.13446 D97 3.14050 -0.00000 0.00010 -0.00013 -0.00003 3.14047 D98 0.00338 0.00001 -0.00051 0.00034 -0.00017 0.00321 D99 0.00797 0.00002 -0.00080 0.00093 0.00013 0.00810 D100 -3.12370 0.00001 -0.00095 0.00069 -0.00026 -3.12396 D101 -3.13807 0.00001 -0.00018 0.00045 0.00027 -3.13780 D102 0.01344 0.00000 -0.00034 0.00022 -0.00013 0.01332 D103 3.13879 -0.00003 0.00380 -0.00287 0.00092 3.13971 D104 -0.01936 0.00002 0.00392 -0.00172 0.00219 -0.01717 D105 -0.00526 -0.00003 0.00217 -0.00153 0.00064 -0.00462 D106 3.11978 0.00002 0.00229 -0.00038 0.00191 3.12169 D107 -3.13725 0.00004 -0.00358 0.00337 -0.00022 -3.13746 D108 -0.01119 0.00009 -0.00599 0.00478 -0.00123 -0.01241 D109 0.00695 0.00003 -0.00186 0.00194 0.00008 0.00703 D110 3.13301 0.00008 -0.00428 0.00334 -0.00093 3.13208 D111 0.00123 -0.00000 -0.00060 -0.00012 -0.00072 0.00052 D112 3.13301 0.00003 -0.00068 0.00088 0.00020 3.13321 D113 -3.12387 -0.00005 -0.00071 -0.00127 -0.00198 -3.12585 D114 0.00790 -0.00002 -0.00079 -0.00027 -0.00107 0.00684 D115 0.00114 0.00003 -0.00129 0.00135 0.00006 0.00120 D116 -3.14085 0.00000 -0.00045 0.00022 -0.00023 -3.14108 D117 -3.13056 -0.00000 -0.00121 0.00035 -0.00086 -3.13142 D118 0.01063 -0.00003 -0.00036 -0.00079 -0.00115 0.00948 D119 0.00056 -0.00002 0.00160 -0.00093 0.00067 0.00123 D120 -3.13466 -0.00003 0.00194 -0.00121 0.00073 -3.13394 D121 -3.14063 0.00001 0.00075 0.00020 0.00095 -3.13968 D122 0.00733 -0.00000 0.00109 -0.00008 0.00101 0.00834 D123 -0.00464 -0.00001 -0.00001 -0.00072 -0.00074 -0.00538 D124 -3.13087 -0.00006 0.00237 -0.00211 0.00026 -3.13061 D125 3.13063 -0.00000 -0.00035 -0.00045 -0.00080 3.12983 D126 0.00440 -0.00005 0.00204 -0.00183 0.00020 0.00460 D127 3.10131 0.00004 0.00307 0.00132 0.00439 3.10570 D128 -0.05006 0.00006 0.00171 0.00252 0.00423 -0.04583 D129 0.00475 0.00001 -0.00166 0.00153 -0.00012 0.00463 D130 3.13657 0.00003 -0.00302 0.00273 -0.00029 3.13628 D131 -3.10310 -0.00004 -0.00289 -0.00101 -0.00389 -3.10699 D132 0.04788 -0.00004 -0.00218 -0.00180 -0.00397 0.04391 D133 -0.00475 0.00000 0.00169 -0.00116 0.00052 -0.00423 D134 -3.13696 0.00001 0.00240 -0.00195 0.00044 -3.13651 D135 -0.00181 -0.00002 0.00055 -0.00083 -0.00028 -0.00208 D136 3.13521 0.00002 -0.00026 0.00053 0.00027 3.13548 D137 -3.13362 -0.00004 0.00192 -0.00204 -0.00012 -3.13374 D138 0.00340 -0.00000 0.00110 -0.00068 0.00043 0.00382 D139 -0.00131 0.00002 0.00057 -0.00029 0.00028 -0.00102 D140 3.13775 0.00003 0.00009 0.00051 0.00060 3.13835 D141 -3.13830 -0.00002 0.00139 -0.00166 -0.00026 -3.13856 D142 0.00076 -0.00001 0.00091 -0.00085 0.00005 0.00081 D143 0.00132 -0.00000 -0.00055 0.00066 0.00011 0.00143 D144 3.13992 -0.00002 -0.00032 -0.00000 -0.00032 3.13960 D145 -3.13774 -0.00001 -0.00006 -0.00014 -0.00021 -3.13794 D146 0.00086 -0.00003 0.00017 -0.00081 -0.00064 0.00022 D147 0.00178 -0.00001 -0.00061 0.00008 -0.00052 0.00126 D148 3.13411 -0.00001 -0.00131 0.00086 -0.00045 3.13367 D149 -3.13683 0.00001 -0.00083 0.00074 -0.00009 -3.13692 D150 -0.00449 0.00001 -0.00154 0.00152 -0.00002 -0.00451 D151 3.11883 -0.00004 -0.00596 -0.00034 -0.00628 3.11255 D152 -0.02096 -0.00005 -0.00694 -0.00123 -0.00815 -0.02911 D153 0.00324 -0.00004 0.00126 -0.00104 0.00022 0.00345 D154 -3.13655 -0.00006 0.00029 -0.00193 -0.00165 -3.13820 D155 3.13053 0.00007 0.00589 0.00098 0.00690 3.13743 D156 -0.01868 0.00000 0.00836 -0.00325 0.00514 -0.01354 D157 -0.03691 0.00005 -0.00128 0.00162 0.00033 -0.03658 D158 3.09707 -0.00001 0.00120 -0.00262 -0.00143 3.09564 D159 0.02721 -0.00002 -0.00021 -0.00079 -0.00099 0.02621 D160 -3.12585 0.00004 -0.00134 0.00123 -0.00012 -3.12597 D161 -3.11618 -0.00000 0.00076 0.00009 0.00086 -3.11531 D162 0.01395 0.00005 -0.00038 0.00211 0.00174 0.01569 D163 -0.02403 0.00006 -0.00083 0.00204 0.00120 -0.02282 D164 3.12342 0.00009 -0.00213 0.00364 0.00151 3.12493 D165 3.12912 0.00001 0.00031 0.00001 0.00032 3.12944 D166 -0.00662 0.00004 -0.00098 0.00161 0.00063 -0.00599 D167 -0.00964 -0.00004 0.00081 -0.00145 -0.00065 -0.01029 D168 -3.13408 -0.00000 -0.00028 0.00087 0.00060 -3.13348 D169 3.12611 -0.00008 0.00210 -0.00305 -0.00096 3.12515 D170 0.00167 -0.00003 0.00101 -0.00072 0.00029 0.00196 D171 0.04043 -0.00001 0.00026 -0.00038 -0.00012 0.04031 D172 -3.09361 0.00005 -0.00219 0.00381 0.00163 -3.09199 D173 -3.11822 -0.00005 0.00134 -0.00269 -0.00135 -3.11957 D174 0.03093 0.00001 -0.00111 0.00150 0.00039 0.03132 Item Value Threshold Converged? Maximum Force 0.000784 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.079209 0.001800 NO RMS Displacement 0.017173 0.001200 NO Predicted change in Energy=-3.072366D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.770174 0.303682 -0.249697 2 8 0 0.194545 1.549520 -0.817365 3 6 0 1.307283 0.876196 -1.483422 4 6 0 0.999216 -0.568318 -1.131068 5 6 0 1.877755 -1.317243 -0.211928 6 8 0 2.661168 -0.864092 0.600897 7 8 0 1.652653 -2.665827 -0.330920 8 6 0 2.361768 -3.498293 0.608180 9 6 0 1.987290 -4.940206 0.315771 10 1 0 0.911044 -5.099849 0.441828 11 1 0 2.257828 -5.214937 -0.709124 12 1 0 2.515536 -5.611042 1.002546 13 1 0 3.437191 -3.326796 0.495751 14 1 0 2.085842 -3.202300 1.625731 15 1 0 0.734682 -1.175724 -1.994032 16 6 0 2.632053 1.519865 -1.126519 17 6 0 3.802096 1.045768 -1.734771 18 6 0 5.030006 1.653111 -1.484576 19 6 0 5.106810 2.752942 -0.625775 20 6 0 3.944886 3.237270 -0.026947 21 6 0 2.713124 2.627659 -0.279179 22 1 0 1.808276 3.016648 0.175214 23 1 0 3.991904 4.096391 0.637636 24 1 0 6.064345 3.228281 -0.429914 25 1 0 5.928800 1.267688 -1.959208 26 1 0 3.751274 0.188330 -2.402429 27 1 0 1.147075 1.020828 -2.560037 28 6 0 -0.462136 -0.377240 1.435375 29 6 0 0.367637 0.364774 2.287739 30 6 0 0.640121 -0.091799 3.576305 31 6 0 0.089712 -1.291968 4.028900 32 6 0 -0.735360 -2.035932 3.184187 33 6 0 -1.009461 -1.584556 1.890830 34 1 0 -1.661165 -2.169537 1.250095 35 1 0 -1.174406 -2.968209 3.529984 36 1 0 0.303140 -1.645677 5.033964 37 1 0 1.291070 0.489293 4.223402 38 1 0 0.812776 1.292056 1.940974 39 6 0 -2.076571 1.585730 0.270347 40 6 0 -2.124728 2.889326 -0.251497 41 6 0 -3.129905 3.782989 0.130016 42 6 0 -4.111396 3.393112 1.040061 43 6 0 -4.081509 2.100247 1.566212 44 6 0 -3.077165 1.211512 1.183892 45 1 0 -3.073582 0.214425 1.614393 46 1 0 -4.839200 1.782829 2.278216 47 1 0 -4.891144 4.088993 1.338920 48 1 0 -3.139505 4.787672 -0.285417 49 1 0 -1.365671 3.210477 -0.953845 50 6 0 -1.897639 -0.778795 -1.257598 51 6 0 -3.018029 -0.239690 -1.907477 52 6 0 -3.842893 -1.049370 -2.691719 53 6 0 -3.579012 -2.412865 -2.812643 54 6 0 -2.468151 -2.961017 -2.166803 55 6 0 -1.619960 -2.149101 -1.415267 56 1 0 -0.736517 -2.583196 -0.958982 57 1 0 -2.250143 -4.021498 -2.261444 58 1 0 -4.230011 -3.045212 -3.410390 59 1 0 -4.697741 -0.610379 -3.198996 60 1 0 -3.251057 0.813753 -1.804010 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1487002 0.1147294 0.0958996 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3637.5656407266 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.51D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93710/Gau-95540.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999992 -0.003465 0.000787 0.001740 Ang= -0.45 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.33656029 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T 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 15 0.000748238 -0.000838158 0.000035944 2 8 -0.000045720 0.000615430 -0.000107754 3 6 -0.000205982 0.000281305 0.000023879 4 6 -0.000910759 -0.000353293 0.000039323 5 6 0.000723653 -0.000330852 0.000226741 6 8 -0.000257903 0.000380019 -0.000254105 7 8 -0.000069265 -0.000082636 -0.000224018 8 6 -0.000095681 0.000107553 -0.000013320 9 6 0.000050559 -0.000049410 0.000003601 10 1 -0.000020595 0.000003124 -0.000000312 11 1 0.000009242 0.000019302 -0.000008847 12 1 -0.000013924 -0.000006223 0.000022572 13 1 0.000028743 -0.000037579 0.000043629 14 1 0.000031259 -0.000039311 -0.000014359 15 1 -0.000062293 0.000177520 0.000032529 16 6 0.000166583 -0.000087264 0.000018942 17 6 -0.000067559 -0.000081126 0.000140834 18 6 -0.000067748 0.000014987 -0.000009980 19 6 -0.000042271 0.000082815 -0.000049949 20 6 0.000041244 0.000018513 -0.000053653 21 6 0.000056524 -0.000117205 0.000039639 22 1 -0.000009144 0.000020332 0.000019098 23 1 -0.000014125 0.000002777 0.000014572 24 1 0.000010211 -0.000016297 0.000003306 25 1 0.000007526 -0.000002456 -0.000006883 26 1 0.000056267 0.000057771 -0.000008530 27 1 0.000078062 -0.000107022 0.000025013 28 6 -0.000143679 0.000105317 0.000017493 29 6 0.000034218 -0.000036171 -0.000159861 30 6 0.000074025 0.000023404 -0.000000325 31 6 -0.000010528 0.000111512 -0.000004394 32 6 0.000005541 -0.000004641 0.000149744 33 6 -0.000039046 -0.000019956 -0.000004735 34 1 0.000145641 0.000022523 -0.000024349 35 1 -0.000004021 -0.000017607 -0.000016456 36 1 -0.000016716 -0.000002300 -0.000022085 37 1 -0.000012998 -0.000011521 0.000006326 38 1 -0.000042491 -0.000074015 -0.000026567 39 6 -0.000410928 0.000129657 0.000161731 40 6 -0.000101600 -0.000056579 0.000113385 41 6 0.000115320 -0.000122251 -0.000153644 42 6 -0.000014067 -0.000012905 -0.000120840 43 6 -0.000039358 0.000099164 0.000131566 44 6 0.000313512 0.000040748 0.000092214 45 1 0.000015005 0.000001286 -0.000051919 46 1 0.000007254 -0.000035162 -0.000033013 47 1 -0.000005485 0.000005341 -0.000007418 48 1 0.000044926 0.000017918 0.000035575 49 1 0.000083114 0.000079458 0.000066056 50 6 0.000157025 0.000104883 -0.000201270 51 6 0.000015877 -0.000054484 0.000046909 52 6 0.000017399 -0.000006092 -0.000144671 53 6 -0.000200193 0.000019701 0.000141159 54 6 0.000052913 -0.000282835 0.000076552 55 6 -0.000356952 0.000412240 -0.000106299 56 1 0.000173092 -0.000131757 0.000027628 57 1 -0.000027708 -0.000046070 0.000002187 58 1 0.000067762 0.000068459 0.000052420 59 1 0.000009359 0.000011795 0.000013737 60 1 -0.000031356 0.000028322 0.000005256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000910759 RMS 0.000169792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000430527 RMS 0.000085441 Search for a local minimum. Step number 17 out of a maximum of 359 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 14 15 16 17 DE= -3.17D-05 DEPred=-3.07D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.40D-02 DXNew= 5.0454D+00 1.9206D-01 Trust test= 1.03D+00 RLast= 6.40D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 1 0 Eigenvalues --- 0.00191 0.00310 0.00460 0.00523 0.00579 Eigenvalues --- 0.00656 0.00852 0.01416 0.01470 0.01600 Eigenvalues --- 0.01658 0.01896 0.02032 0.02183 0.02266 Eigenvalues --- 0.02472 0.02703 0.02768 0.02821 0.02832 Eigenvalues --- 0.02836 0.02841 0.02841 0.02842 0.02845 Eigenvalues --- 0.02847 0.02852 0.02853 0.02855 0.02857 Eigenvalues --- 0.02858 0.02860 0.02860 0.02864 0.02864 Eigenvalues --- 0.02866 0.02868 0.02868 0.02871 0.02872 Eigenvalues --- 0.02873 0.02877 0.02878 0.02879 0.02894 Eigenvalues --- 0.02905 0.03260 0.03714 0.04082 0.04538 Eigenvalues --- 0.04821 0.05271 0.05493 0.05545 0.05607 Eigenvalues --- 0.05775 0.06609 0.06932 0.08057 0.09148 Eigenvalues --- 0.10813 0.11350 0.13179 0.13674 0.15867 Eigenvalues --- 0.15925 0.15947 0.15981 0.15989 0.15994 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16015 0.16022 0.16034 Eigenvalues --- 0.16063 0.16081 0.16679 0.18157 0.18996 Eigenvalues --- 0.20210 0.21805 0.21956 0.21985 0.21996 Eigenvalues --- 0.21999 0.22004 0.22005 0.22018 0.22042 Eigenvalues --- 0.22064 0.22578 0.22823 0.23299 0.23494 Eigenvalues --- 0.23791 0.24081 0.24715 0.24999 0.25212 Eigenvalues --- 0.25925 0.26906 0.27469 0.29004 0.29152 Eigenvalues --- 0.29510 0.30492 0.31671 0.31762 0.31938 Eigenvalues --- 0.32034 0.32064 0.32095 0.32158 0.32479 Eigenvalues --- 0.33000 0.33069 0.33117 0.33178 0.33199 Eigenvalues --- 0.33237 0.33244 0.33245 0.33265 0.33278 Eigenvalues --- 0.33292 0.33302 0.33305 0.33313 0.33378 Eigenvalues --- 0.33511 0.33639 0.34103 0.34223 0.34541 Eigenvalues --- 0.34969 0.38029 0.42805 0.50183 0.50426 Eigenvalues --- 0.50490 0.50547 0.50647 0.50728 0.51210 Eigenvalues --- 0.51451 0.52192 0.54006 0.55906 0.56141 Eigenvalues --- 0.56324 0.56414 0.56509 0.56613 0.56629 Eigenvalues --- 0.56664 0.56726 0.56816 0.56911 0.56956 Eigenvalues --- 0.57018 0.57121 0.57188 1.00138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 RFO step: Lambda=-2.99373298D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50930 -0.22297 -0.38516 0.10311 0.00458 RFO-DIIS coefs: -0.00887 Iteration 1 RMS(Cart)= 0.01156894 RMS(Int)= 0.00002487 Iteration 2 RMS(Cart)= 0.00004639 RMS(Int)= 0.00000968 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16496 -0.00015 0.00033 -0.00072 -0.00040 3.16456 R2 4.08283 -0.00043 -0.00008 -0.00278 -0.00288 4.07995 R3 3.48346 -0.00003 0.00037 -0.00002 0.00035 3.48381 R4 3.59583 0.00009 0.00145 -0.00026 0.00119 3.59702 R5 3.51448 0.00014 -0.00092 0.00064 -0.00028 3.51420 R6 2.76132 -0.00014 0.00172 -0.00120 0.00055 2.76186 R7 2.86945 0.00011 -0.00103 0.00072 -0.00029 2.86916 R8 2.86386 0.00019 0.00038 -0.00001 0.00036 2.86422 R9 2.07499 -0.00006 0.00011 -0.00032 -0.00021 2.07478 R10 2.78857 0.00024 0.00078 0.00015 0.00093 2.78950 R11 2.05592 0.00010 -0.00006 0.00036 0.00030 2.05622 R12 2.29877 -0.00043 -0.00031 -0.00034 -0.00065 2.29812 R13 2.59348 0.00013 0.00060 -0.00010 0.00050 2.59398 R14 2.72393 -0.00002 -0.00043 0.00011 -0.00032 2.72361 R15 2.86893 -0.00002 0.00037 -0.00035 0.00002 2.86895 R16 2.06887 0.00006 0.00022 0.00005 0.00027 2.06914 R17 2.06936 -0.00000 0.00021 -0.00020 0.00001 2.06937 R18 2.06982 0.00002 0.00008 -0.00001 0.00007 2.06989 R19 2.06930 0.00002 0.00018 -0.00009 0.00009 2.06938 R20 2.07072 -0.00001 0.00020 -0.00022 -0.00002 2.07070 R21 2.64814 -0.00003 -0.00008 0.00001 -0.00007 2.64807 R22 2.64005 0.00003 -0.00036 0.00023 -0.00013 2.63992 R23 2.63156 -0.00008 -0.00022 0.00003 -0.00019 2.63137 R24 2.05585 0.00007 -0.00002 0.00025 0.00023 2.05608 R25 2.64093 -0.00007 -0.00029 0.00011 -0.00018 2.64075 R26 2.05421 0.00001 0.00011 -0.00007 0.00004 2.05425 R27 2.63428 -0.00007 -0.00038 0.00018 -0.00020 2.63408 R28 2.05380 0.00002 0.00012 -0.00004 0.00007 2.05387 R29 2.64054 -0.00008 -0.00017 -0.00005 -0.00022 2.64032 R30 2.05448 0.00002 0.00013 -0.00005 0.00007 2.05455 R31 2.04975 0.00001 -0.00022 0.00025 0.00003 2.04978 R32 2.64941 0.00001 -0.00025 0.00023 -0.00002 2.64940 R33 2.64873 -0.00003 -0.00051 0.00018 -0.00033 2.64840 R34 2.63419 -0.00005 -0.00022 0.00003 -0.00019 2.63400 R35 2.05124 -0.00003 0.00017 -0.00008 0.00009 2.05134 R36 2.63764 -0.00005 -0.00036 0.00022 -0.00014 2.63749 R37 2.05289 0.00001 0.00014 -0.00007 0.00007 2.05296 R38 2.63735 -0.00013 -0.00015 -0.00012 -0.00027 2.63708 R39 2.05348 0.00002 0.00012 -0.00005 0.00007 2.05355 R40 2.63997 -0.00010 -0.00021 0.00005 -0.00016 2.63981 R41 2.05405 0.00002 0.00009 -0.00002 0.00007 2.05412 R42 2.05056 0.00005 0.00009 -0.00007 0.00003 2.05059 R43 2.65505 -0.00001 0.00031 -0.00026 0.00006 2.65511 R44 2.65625 -0.00029 0.00019 -0.00043 -0.00025 2.65601 R45 2.64195 -0.00015 -0.00015 0.00001 -0.00014 2.64181 R46 2.04632 0.00011 -0.00041 0.00048 0.00007 2.04639 R47 2.63446 0.00006 -0.00053 0.00040 -0.00013 2.63434 R48 2.05456 0.00003 0.00008 0.00001 0.00010 2.05466 R49 2.63834 -0.00011 -0.00020 0.00009 -0.00011 2.63822 R50 2.05414 0.00000 0.00012 -0.00008 0.00004 2.05418 R51 2.63529 -0.00000 -0.00064 0.00026 -0.00038 2.63491 R52 2.05433 0.00002 0.00013 -0.00004 0.00009 2.05443 R53 2.05236 0.00005 0.00010 0.00022 0.00032 2.05268 R54 2.65118 0.00001 -0.00003 0.00017 0.00014 2.65132 R55 2.65888 -0.00018 -0.00025 -0.00014 -0.00038 2.65850 R56 2.63955 -0.00003 -0.00061 0.00030 -0.00030 2.63924 R57 2.04820 0.00003 0.00016 -0.00009 0.00007 2.04827 R58 2.63437 -0.00016 0.00004 -0.00016 -0.00012 2.63425 R59 2.05347 0.00001 0.00014 -0.00009 0.00005 2.05352 R60 2.63993 0.00013 -0.00064 0.00058 -0.00006 2.63987 R61 2.05361 0.00003 0.00006 0.00005 0.00011 2.05371 R62 2.63442 -0.00026 -0.00013 -0.00028 -0.00041 2.63401 R63 2.05373 -0.00002 0.00014 -0.00016 -0.00002 2.05371 R64 2.05025 0.00019 0.00031 0.00035 0.00067 2.05091 A1 1.25584 0.00007 -0.00006 0.00076 0.00073 1.25658 A2 2.08100 0.00026 0.00551 0.00203 0.00754 2.08854 A3 1.55771 -0.00013 -0.00030 -0.00015 -0.00041 1.55730 A4 2.21239 -0.00006 -0.00670 -0.00103 -0.00774 2.20465 A5 1.65788 -0.00001 0.00002 -0.00041 -0.00037 1.65751 A6 2.81047 -0.00006 0.00021 0.00079 0.00093 2.81140 A7 1.61129 0.00009 0.00048 0.00040 0.00090 1.61219 A8 1.68482 0.00009 -0.00142 -0.00047 -0.00185 1.68296 A9 1.96244 -0.00016 0.00148 -0.00080 0.00068 1.96313 A10 1.69518 -0.00006 0.00044 -0.00012 0.00027 1.69544 A11 1.82386 -0.00000 -0.00021 -0.00035 -0.00061 1.82325 A12 1.74984 -0.00009 -0.00032 0.00012 -0.00019 1.74965 A13 1.94187 0.00012 0.00070 -0.00037 0.00033 1.94220 A14 1.84952 -0.00000 -0.00121 0.00124 0.00003 1.84954 A15 2.12557 -0.00001 -0.00086 -0.00008 -0.00095 2.12462 A16 1.89993 0.00005 0.00045 0.00034 0.00078 1.90071 A17 1.87812 -0.00007 0.00103 -0.00093 0.00010 1.87822 A18 1.44735 0.00002 0.00071 -0.00012 0.00057 1.44792 A19 2.02452 0.00006 -0.00257 0.00100 -0.00157 2.02295 A20 1.92814 -0.00007 0.00114 -0.00071 0.00043 1.92857 A21 2.10199 0.00009 0.00098 0.00007 0.00106 2.10305 A22 1.97838 -0.00013 0.00230 -0.00199 0.00032 1.97870 A23 1.93422 0.00002 -0.00191 0.00130 -0.00063 1.93359 A24 2.22756 -0.00020 0.00091 -0.00103 -0.00012 2.22744 A25 1.92523 0.00031 -0.00142 0.00145 0.00003 1.92526 A26 2.12894 -0.00012 0.00047 -0.00062 -0.00014 2.12880 A27 2.01564 -0.00019 -0.00009 -0.00067 -0.00076 2.01488 A28 1.87726 0.00008 0.00015 0.00023 0.00038 1.87763 A29 1.90273 -0.00005 -0.00005 -0.00015 -0.00020 1.90253 A30 1.90215 0.00001 0.00005 0.00048 0.00053 1.90268 A31 1.95120 -0.00001 -0.00016 -0.00016 -0.00032 1.95089 A32 1.95362 -0.00003 -0.00009 -0.00008 -0.00017 1.95345 A33 1.87612 -0.00001 0.00010 -0.00031 -0.00020 1.87591 A34 1.93760 -0.00002 -0.00063 0.00024 -0.00039 1.93721 A35 1.93651 0.00003 0.00011 0.00017 0.00028 1.93679 A36 1.91965 -0.00004 0.00051 -0.00060 -0.00009 1.91957 A37 1.89011 -0.00000 -0.00011 0.00011 0.00000 1.89011 A38 1.88844 0.00002 0.00009 -0.00003 0.00006 1.88850 A39 1.89011 0.00001 0.00004 0.00010 0.00014 1.89025 A40 2.07597 0.00004 -0.00036 -0.00007 -0.00042 2.07555 A41 2.12981 0.00001 0.00076 -0.00015 0.00061 2.13042 A42 2.07496 -0.00005 -0.00032 0.00020 -0.00012 2.07484 A43 2.10679 0.00001 0.00022 -0.00016 0.00006 2.10684 A44 2.08751 0.00001 -0.00024 0.00021 -0.00002 2.08748 A45 2.08885 -0.00002 0.00002 -0.00005 -0.00003 2.08882 A46 2.09682 0.00001 -0.00007 0.00003 -0.00004 2.09678 A47 2.08976 -0.00001 0.00022 -0.00019 0.00003 2.08979 A48 2.09660 -0.00000 -0.00015 0.00016 0.00001 2.09661 A49 2.08473 0.00001 -0.00005 0.00010 0.00005 2.08478 A50 2.09829 -0.00001 0.00005 -0.00009 -0.00004 2.09825 A51 2.10017 -0.00000 -0.00000 -0.00001 -0.00002 2.10015 A52 2.10092 -0.00001 0.00005 -0.00009 -0.00004 2.10088 A53 2.09567 0.00001 -0.00021 0.00021 0.00000 2.09567 A54 2.08659 -0.00000 0.00016 -0.00012 0.00004 2.08662 A55 2.10201 0.00002 0.00016 -0.00007 0.00009 2.10210 A56 2.08293 -0.00001 -0.00009 0.00008 -0.00001 2.08293 A57 2.09820 -0.00001 -0.00006 -0.00002 -0.00008 2.09812 A58 2.04784 0.00042 -0.00046 0.00112 0.00066 2.04849 A59 2.15311 -0.00037 0.00033 -0.00089 -0.00056 2.15255 A60 2.08223 -0.00005 0.00014 -0.00024 -0.00010 2.08213 A61 2.09941 0.00001 0.00005 0.00013 0.00018 2.09959 A62 2.09510 0.00008 -0.00026 0.00045 0.00018 2.09528 A63 2.08857 -0.00009 0.00023 -0.00058 -0.00034 2.08823 A64 2.09936 -0.00001 -0.00019 0.00001 -0.00018 2.09918 A65 2.08583 0.00001 0.00035 -0.00009 0.00026 2.08609 A66 2.09796 0.00000 -0.00016 0.00009 -0.00007 2.09789 A67 2.08889 0.00000 0.00012 -0.00011 0.00002 2.08891 A68 2.09711 0.00002 -0.00009 0.00017 0.00009 2.09720 A69 2.09718 -0.00002 -0.00004 -0.00007 -0.00010 2.09708 A70 2.09914 0.00003 -0.00001 0.00013 0.00013 2.09927 A71 2.09838 -0.00003 -0.00010 -0.00011 -0.00021 2.09817 A72 2.08564 0.00000 0.00011 -0.00002 0.00009 2.08573 A73 2.09731 0.00002 -0.00012 0.00007 -0.00005 2.09726 A74 2.10250 -0.00002 -0.00012 0.00012 0.00000 2.10250 A75 2.08326 0.00001 0.00022 -0.00017 0.00005 2.08331 A76 2.14976 0.00015 0.00102 0.00151 0.00254 2.15230 A77 2.07942 -0.00029 0.00024 -0.00275 -0.00251 2.07691 A78 2.05331 0.00015 -0.00123 0.00125 0.00002 2.05334 A79 2.11341 -0.00014 0.00068 -0.00111 -0.00043 2.11298 A80 2.08524 0.00008 0.00024 0.00028 0.00051 2.08575 A81 2.08450 0.00006 -0.00093 0.00085 -0.00008 2.08442 A82 2.10082 0.00006 0.00002 0.00040 0.00042 2.10125 A83 2.08606 -0.00008 -0.00019 -0.00047 -0.00066 2.08540 A84 2.09629 0.00002 0.00017 0.00007 0.00024 2.09653 A85 2.08278 -0.00002 -0.00034 0.00016 -0.00018 2.08260 A86 2.10072 0.00002 0.00044 -0.00014 0.00030 2.10102 A87 2.09968 0.00000 -0.00010 -0.00002 -0.00012 2.09956 A88 2.09700 -0.00003 0.00026 -0.00038 -0.00012 2.09688 A89 2.09704 0.00005 -0.00009 0.00038 0.00029 2.09733 A90 2.08914 -0.00003 -0.00017 -0.00000 -0.00017 2.08897 A91 2.11904 -0.00002 0.00061 -0.00033 0.00028 2.11932 A92 2.09404 0.00000 -0.00011 -0.00009 -0.00019 2.09384 A93 2.07008 0.00001 -0.00050 0.00042 -0.00009 2.06999 A94 2.10775 -0.00020 -0.00196 0.00023 -0.00175 2.10600 A95 2.10359 0.00019 0.00225 -0.00040 0.00183 2.10542 A96 2.07138 0.00001 -0.00043 0.00024 -0.00020 2.07118 A97 2.10475 -0.00001 0.00027 -0.00020 0.00007 2.10482 A98 2.09551 0.00004 -0.00072 0.00064 -0.00009 2.09542 A99 2.08293 -0.00003 0.00046 -0.00044 0.00001 2.08294 A100 2.09889 -0.00004 -0.00006 -0.00003 -0.00008 2.09880 A101 2.08575 0.00002 0.00033 -0.00014 0.00020 2.08595 A102 2.09850 0.00002 -0.00027 0.00017 -0.00010 2.09839 A103 2.08771 0.00001 0.00007 0.00003 0.00009 2.08780 A104 2.09838 -0.00003 -0.00027 -0.00003 -0.00030 2.09808 A105 2.09708 0.00002 0.00021 -0.00001 0.00020 2.09728 A106 2.09961 -0.00001 -0.00015 -0.00002 -0.00017 2.09944 A107 2.09686 0.00005 0.00022 0.00016 0.00038 2.09724 A108 2.08657 -0.00003 -0.00009 -0.00013 -0.00023 2.08634 A109 2.10313 0.00005 0.00035 -0.00005 0.00030 2.10343 A110 2.09814 -0.00003 -0.00009 -0.00017 -0.00026 2.09788 A111 2.08188 -0.00001 -0.00027 0.00021 -0.00006 2.08182 D1 0.07397 -0.00000 -0.00063 -0.00238 -0.00302 0.07095 D2 1.56718 -0.00007 -0.00266 -0.00318 -0.00583 1.56135 D3 -3.02183 -0.00002 -0.00414 -0.00368 -0.00777 -3.02960 D4 -1.30543 -0.00021 -0.00448 -0.00404 -0.00848 -1.31391 D5 -0.06943 0.00001 0.00052 0.00227 0.00281 -0.06663 D6 2.03352 0.00013 0.00161 0.00244 0.00405 2.03758 D7 -2.03007 0.00014 -0.00220 0.00445 0.00225 -2.02781 D8 -2.14903 -0.00026 -0.00528 0.00006 -0.00521 -2.15424 D9 -0.04607 -0.00014 -0.00420 0.00023 -0.00396 -0.05004 D10 2.17352 -0.00013 -0.00801 0.00224 -0.00576 2.16776 D11 0.07184 -0.00008 -0.01013 -0.00144 -0.01158 0.06026 D12 2.17479 0.00004 -0.00905 -0.00127 -0.01033 2.16446 D13 -1.88880 0.00005 -0.01286 0.00073 -0.01213 -1.90093 D14 2.16597 -0.00011 -0.00683 0.00086 -0.00597 2.16000 D15 -2.01426 0.00001 -0.00575 0.00103 -0.00472 -2.01898 D16 0.20534 0.00002 -0.00956 0.00304 -0.00652 0.19881 D17 0.24128 -0.00003 0.00960 -0.00011 0.00949 0.25077 D18 -2.89746 -0.00000 0.01009 0.00127 0.01137 -2.88609 D19 1.49954 0.00002 0.00908 0.00035 0.00944 1.50897 D20 -1.63921 0.00005 0.00958 0.00174 0.01132 -1.62789 D21 -1.37853 0.00003 0.00995 0.00003 0.00995 -1.36858 D22 1.76591 0.00006 0.01045 0.00141 0.01183 1.77775 D23 -3.13275 0.00010 0.00981 0.00052 0.01035 -3.12240 D24 0.01170 0.00012 0.01031 0.00190 0.01223 0.02392 D25 0.33958 -0.00013 -0.01436 -0.00266 -0.01703 0.32255 D26 -2.84311 -0.00014 -0.01290 -0.00235 -0.01526 -2.85837 D27 0.20529 -0.00004 -0.00424 0.00083 -0.00339 0.20189 D28 -2.97740 -0.00006 -0.00278 0.00114 -0.00162 -2.97902 D29 2.42257 0.00012 -0.00891 -0.00066 -0.00957 2.41300 D30 -0.76012 0.00011 -0.00745 -0.00035 -0.00780 -0.76792 D31 -1.87665 -0.00004 -0.00758 -0.00159 -0.00917 -1.88582 D32 1.22385 -0.00006 -0.00612 -0.00128 -0.00740 1.21644 D33 -1.13760 0.00014 0.00609 0.00146 0.00752 -1.13008 D34 1.97090 0.00017 -0.00051 0.00420 0.00365 1.97455 D35 -2.34365 -0.00003 0.00409 -0.00008 0.00405 -2.33959 D36 0.76485 -0.00000 -0.00252 0.00266 0.00018 0.76503 D37 2.25761 -0.00004 0.00374 0.00027 0.00401 2.26162 D38 -0.91708 -0.00001 -0.00287 0.00301 0.00014 -0.91693 D39 0.51021 -0.00008 0.00481 0.00100 0.00580 0.51601 D40 -2.66448 -0.00005 -0.00180 0.00374 0.00193 -2.66255 D41 -0.10178 0.00002 0.00085 0.00334 0.00420 -0.09758 D42 -2.37336 0.00001 0.00171 0.00358 0.00529 -2.36808 D43 1.87340 0.00003 0.00082 0.00415 0.00498 1.87838 D44 0.07691 -0.00001 -0.00063 -0.00248 -0.00312 0.07379 D45 -1.94878 -0.00010 0.00181 -0.00359 -0.00178 -1.95056 D46 1.98437 -0.00008 0.00094 -0.00334 -0.00241 1.98197 D47 2.22491 0.00007 -0.00051 -0.00292 -0.00343 2.22148 D48 0.19922 -0.00002 0.00193 -0.00402 -0.00209 0.19713 D49 -2.15081 -0.00000 0.00106 -0.00378 -0.00272 -2.15353 D50 -1.85923 0.00002 0.00070 -0.00402 -0.00332 -1.86254 D51 2.39827 -0.00007 0.00314 -0.00512 -0.00198 2.39629 D52 0.04823 -0.00006 0.00227 -0.00487 -0.00260 0.04563 D53 -3.08183 0.00003 0.00523 0.00392 0.00916 -3.07267 D54 -0.01614 0.00002 0.00655 0.00363 0.01019 -0.00595 D55 1.14587 0.00005 0.00571 0.00416 0.00986 1.15573 D56 -2.07162 0.00004 0.00702 0.00387 0.01089 -2.06074 D57 -1.06297 0.00005 0.00476 0.00468 0.00943 -1.05354 D58 2.00272 0.00004 0.00607 0.00439 0.01046 2.01319 D59 -1.33958 0.00008 -0.00134 0.00482 0.00349 -1.33609 D60 1.74430 -0.00012 -0.00190 0.00108 -0.00080 1.74350 D61 0.35918 0.00020 -0.00155 0.00537 0.00381 0.36299 D62 -2.84013 -0.00000 -0.00211 0.00163 -0.00049 -2.84062 D63 2.72704 0.00012 0.00097 0.00381 0.00477 2.73181 D64 -0.47227 -0.00008 0.00042 0.00007 0.00048 -0.47179 D65 -3.04287 0.00004 -0.00256 0.00170 -0.00087 -3.04374 D66 0.04484 -0.00015 -0.00307 -0.00181 -0.00488 0.03996 D67 -3.13919 0.00002 -0.00107 0.00125 0.00018 -3.13901 D68 -1.02038 0.00002 -0.00120 0.00111 -0.00009 -1.02047 D69 1.02260 -0.00000 -0.00108 0.00093 -0.00015 1.02245 D70 -1.06342 -0.00003 0.00270 -0.00259 0.00011 -1.06331 D71 1.03933 -0.00002 0.00222 -0.00218 0.00004 1.03937 D72 3.13024 -0.00002 0.00266 -0.00233 0.00033 3.13058 D73 3.13154 -0.00001 0.00276 -0.00246 0.00030 3.13184 D74 -1.04889 -0.00001 0.00228 -0.00205 0.00023 -1.04866 D75 1.04202 -0.00000 0.00272 -0.00220 0.00052 1.04254 D76 1.02553 0.00002 0.00280 -0.00190 0.00090 1.02643 D77 3.12828 0.00003 0.00232 -0.00149 0.00083 3.12911 D78 -1.06400 0.00003 0.00276 -0.00164 0.00113 -1.06287 D79 3.08562 0.00000 0.00169 -0.00007 0.00162 3.08724 D80 -0.06576 0.00001 0.00215 0.00002 0.00217 -0.06359 D81 0.01751 0.00001 0.00037 0.00022 0.00059 0.01810 D82 -3.13387 0.00002 0.00083 0.00032 0.00115 -3.13272 D83 -3.08382 -0.00000 -0.00178 0.00033 -0.00145 -3.08527 D84 0.04833 -0.00001 -0.00115 -0.00038 -0.00153 0.04680 D85 -0.01808 -0.00001 -0.00046 0.00003 -0.00043 -0.01852 D86 3.11407 -0.00002 0.00017 -0.00068 -0.00051 3.11355 D87 -0.00686 -0.00001 0.00007 -0.00037 -0.00030 -0.00717 D88 3.13369 -0.00000 0.00003 -0.00010 -0.00007 3.13362 D89 -3.13866 -0.00002 -0.00039 -0.00047 -0.00086 -3.13952 D90 0.00189 -0.00001 -0.00043 -0.00019 -0.00063 0.00126 D91 -0.00341 -0.00000 -0.00041 0.00027 -0.00015 -0.00356 D92 -3.14108 -0.00000 -0.00005 0.00010 0.00005 -3.14103 D93 3.13923 -0.00000 -0.00037 -0.00001 -0.00038 3.13885 D94 0.00156 -0.00000 -0.00000 -0.00018 -0.00018 0.00137 D95 0.00280 0.00000 0.00032 -0.00002 0.00030 0.00310 D96 -3.13446 0.00001 0.00008 0.00029 0.00037 -3.13409 D97 3.14047 0.00000 -0.00005 0.00016 0.00010 3.14057 D98 0.00321 0.00001 -0.00029 0.00046 0.00017 0.00338 D99 0.00810 0.00000 0.00013 -0.00013 -0.00001 0.00810 D100 -3.12396 0.00001 -0.00051 0.00058 0.00007 -3.12389 D101 -3.13780 -0.00000 0.00036 -0.00043 -0.00007 -3.13787 D102 0.01332 0.00000 -0.00027 0.00028 0.00001 0.01332 D103 3.13971 -0.00001 0.00049 0.00056 0.00104 3.14075 D104 -0.01717 0.00002 0.00179 0.00042 0.00221 -0.01496 D105 -0.00462 -0.00003 0.00001 -0.00077 -0.00076 -0.00538 D106 3.12169 -0.00001 0.00131 -0.00090 0.00041 3.12210 D107 -3.13746 0.00001 -0.00009 -0.00031 -0.00040 -3.13786 D108 -0.01241 0.00006 -0.00147 0.00145 -0.00002 -0.01244 D109 0.00703 0.00004 0.00042 0.00110 0.00152 0.00855 D110 3.13208 0.00009 -0.00097 0.00286 0.00189 3.13398 D111 0.00052 -0.00000 -0.00009 -0.00043 -0.00051 0.00000 D112 3.13321 0.00002 0.00049 0.00016 0.00066 3.13386 D113 -3.12585 -0.00003 -0.00138 -0.00030 -0.00168 -3.12753 D114 0.00684 -0.00000 -0.00080 0.00029 -0.00051 0.00633 D115 0.00120 0.00003 -0.00026 0.00130 0.00104 0.00223 D116 -3.14108 0.00001 -0.00087 0.00121 0.00034 -3.14074 D117 -3.13142 0.00001 -0.00085 0.00070 -0.00015 -3.13157 D118 0.00948 -0.00001 -0.00146 0.00061 -0.00085 0.00863 D119 0.00123 -0.00002 0.00069 -0.00096 -0.00027 0.00095 D120 -3.13394 -0.00003 0.00056 -0.00110 -0.00054 -3.13448 D121 -3.13968 -0.00001 0.00130 -0.00087 0.00042 -3.13925 D122 0.00834 -0.00002 0.00117 -0.00101 0.00016 0.00850 D123 -0.00538 -0.00001 -0.00077 -0.00024 -0.00101 -0.00639 D124 -3.13061 -0.00006 0.00060 -0.00198 -0.00138 -3.13199 D125 3.12983 -0.00000 -0.00064 -0.00010 -0.00074 3.12909 D126 0.00460 -0.00005 0.00073 -0.00184 -0.00111 0.00349 D127 3.10570 -0.00001 0.00105 0.00076 0.00181 3.10752 D128 -0.04583 0.00002 -0.00009 0.00311 0.00303 -0.04281 D129 0.00463 0.00001 -0.00042 0.00055 0.00012 0.00475 D130 3.13628 0.00004 -0.00156 0.00290 0.00134 3.13761 D131 -3.10699 0.00001 -0.00078 -0.00061 -0.00140 -3.10838 D132 0.04391 0.00000 -0.00079 -0.00123 -0.00202 0.04189 D133 -0.00423 -0.00000 0.00065 -0.00031 0.00034 -0.00389 D134 -3.13651 -0.00001 0.00065 -0.00093 -0.00029 -3.13680 D135 -0.00208 -0.00001 -0.00000 -0.00042 -0.00042 -0.00250 D136 3.13548 0.00001 0.00017 0.00043 0.00060 3.13608 D137 -3.13374 -0.00005 0.00114 -0.00277 -0.00163 -3.13537 D138 0.00382 -0.00002 0.00131 -0.00192 -0.00062 0.00321 D139 -0.00102 0.00001 0.00021 0.00004 0.00024 -0.00078 D140 3.13835 0.00001 0.00057 -0.00000 0.00057 3.13892 D141 -3.13856 -0.00002 0.00004 -0.00081 -0.00077 -3.13934 D142 0.00081 -0.00001 0.00039 -0.00085 -0.00045 0.00036 D143 0.00143 0.00000 0.00002 0.00020 0.00021 0.00165 D144 3.13960 -0.00001 -0.00053 0.00021 -0.00032 3.13927 D145 -3.13794 -0.00000 -0.00034 0.00023 -0.00011 -3.13805 D146 0.00022 -0.00001 -0.00089 0.00025 -0.00064 -0.00042 D147 0.00126 -0.00001 -0.00045 -0.00006 -0.00051 0.00075 D148 3.13367 0.00000 -0.00045 0.00055 0.00011 3.13377 D149 -3.13692 0.00000 0.00009 -0.00007 0.00002 -3.13690 D150 -0.00451 0.00002 0.00010 0.00054 0.00063 -0.00387 D151 3.11255 0.00001 -0.00798 0.00396 -0.00400 3.10855 D152 -0.02911 0.00002 -0.01080 0.00582 -0.00496 -0.03407 D153 0.00345 -0.00002 -0.00152 0.00128 -0.00025 0.00321 D154 -3.13820 -0.00002 -0.00434 0.00314 -0.00120 -3.13941 D155 3.13743 -0.00001 0.00811 -0.00401 0.00411 3.14154 D156 -0.01354 -0.00006 0.00663 -0.00488 0.00176 -0.01178 D157 -0.03658 0.00002 0.00161 -0.00133 0.00028 -0.03629 D158 3.09564 -0.00003 0.00013 -0.00219 -0.00206 3.09357 D159 0.02621 -0.00000 -0.00021 -0.00021 -0.00042 0.02580 D160 -3.12597 0.00003 0.00020 0.00056 0.00076 -3.12521 D161 -3.11531 -0.00001 0.00259 -0.00206 0.00053 -3.11478 D162 0.01569 0.00002 0.00300 -0.00129 0.00171 0.01740 D163 -0.02282 0.00002 0.00185 -0.00083 0.00103 -0.02179 D164 3.12493 0.00006 0.00133 0.00104 0.00237 3.12730 D165 3.12944 -0.00001 0.00143 -0.00160 -0.00016 3.12928 D166 -0.00599 0.00003 0.00091 0.00027 0.00118 -0.00481 D167 -0.01029 -0.00002 -0.00175 0.00077 -0.00098 -0.01127 D168 -3.13348 -0.00000 -0.00011 0.00034 0.00023 -3.13325 D169 3.12515 -0.00006 -0.00123 -0.00109 -0.00232 3.12283 D170 0.00196 -0.00004 0.00041 -0.00152 -0.00111 0.00085 D171 0.04031 0.00000 0.00002 0.00031 0.00033 0.04064 D172 -3.09199 0.00005 0.00148 0.00117 0.00266 -3.08933 D173 -3.11957 -0.00002 -0.00161 0.00074 -0.00087 -3.12044 D174 0.03132 0.00004 -0.00014 0.00160 0.00146 0.03277 Item Value Threshold Converged? Maximum Force 0.000431 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.053937 0.001800 NO RMS Displacement 0.011560 0.001200 NO Predicted change in Energy=-1.496669D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.768691 0.302448 -0.250162 2 8 0 0.190553 1.549200 -0.824439 3 6 0 1.305758 0.876176 -1.487299 4 6 0 0.999397 -0.567842 -1.132101 5 6 0 1.878214 -1.315443 -0.211358 6 8 0 2.658345 -0.860883 0.603319 7 8 0 1.653131 -2.664500 -0.328068 8 6 0 2.363490 -3.494414 0.612090 9 6 0 1.990166 -4.937381 0.323378 10 1 0 0.914074 -5.097331 0.450676 11 1 0 2.260087 -5.214571 -0.701067 12 1 0 2.519382 -5.605985 1.011565 13 1 0 3.438814 -3.322414 0.498111 14 1 0 2.088745 -3.196697 1.629463 15 1 0 0.734845 -1.177484 -1.993683 16 6 0 2.629380 1.521728 -1.128723 17 6 0 3.799347 1.054926 -1.742652 18 6 0 5.026347 1.662794 -1.489835 19 6 0 5.102260 2.756152 -0.622887 20 6 0 3.940402 3.233654 -0.018720 21 6 0 2.709613 2.623392 -0.273464 22 1 0 1.804708 3.007259 0.185183 23 1 0 3.986721 4.088046 0.652043 24 1 0 6.059175 3.231980 -0.424979 25 1 0 5.925153 1.282955 -1.968980 26 1 0 3.749079 0.202888 -2.417424 27 1 0 1.147539 1.018788 -2.564366 28 6 0 -0.461809 -0.383850 1.433143 29 6 0 0.358612 0.360121 2.292805 30 6 0 0.630290 -0.101337 3.579689 31 6 0 0.087785 -1.308256 4.023555 32 6 0 -0.727364 -2.054436 3.171429 33 6 0 -0.999835 -1.598560 1.879398 34 1 0 -1.642877 -2.186202 1.232354 35 1 0 -1.159764 -2.992327 3.510470 36 1 0 0.300172 -1.665887 5.027490 37 1 0 1.273511 0.481685 4.232816 38 1 0 0.796500 1.293662 1.953530 39 6 0 -2.073818 1.583868 0.276877 40 6 0 -2.117414 2.893925 -0.229026 41 6 0 -3.121829 3.784718 0.160850 42 6 0 -4.107140 3.385834 1.062725 43 6 0 -4.081702 2.086466 1.572680 44 6 0 -3.077954 1.200746 1.182611 45 1 0 -3.077915 0.198134 1.600542 46 1 0 -4.842091 1.761581 2.278489 47 1 0 -4.886607 4.079431 1.367645 48 1 0 -3.127991 4.794280 -0.242787 49 1 0 -1.356401 3.222062 -0.926065 50 6 0 -1.897550 -0.774498 -1.262146 51 6 0 -3.013494 -0.228093 -1.913738 52 6 0 -3.838002 -1.030654 -2.705352 53 6 0 -3.578122 -2.394274 -2.832620 54 6 0 -2.472255 -2.949859 -2.184640 55 6 0 -1.624477 -2.144837 -1.425657 56 1 0 -0.743073 -2.584077 -0.969516 57 1 0 -2.256978 -4.010441 -2.284152 58 1 0 -4.227874 -3.020627 -3.438087 59 1 0 -4.688907 -0.586030 -3.214402 60 1 0 -3.243687 0.825481 -1.805005 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1486152 0.1147427 0.0960429 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3638.0381469010 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.51D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93710/Gau-95540.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.001702 0.000039 -0.000085 Ang= -0.20 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.33657981 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T 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 15 0.000599012 -0.000324231 0.000150429 2 8 0.000265213 0.000270647 -0.000126708 3 6 -0.000250548 0.000196056 0.000223991 4 6 -0.000736252 -0.000439927 -0.000363652 5 6 0.000332428 0.000117913 -0.000053871 6 8 -0.000070829 0.000030600 0.000080120 7 8 -0.000020702 -0.000003022 0.000057172 8 6 0.000057064 -0.000043078 -0.000056124 9 6 -0.000005832 0.000022019 0.000015100 10 1 0.000010091 -0.000001971 -0.000016713 11 1 -0.000014867 -0.000004048 -0.000005444 12 1 -0.000006916 -0.000002634 0.000018049 13 1 -0.000027385 -0.000010506 0.000004925 14 1 0.000013671 0.000013009 0.000002675 15 1 -0.000129356 0.000135486 0.000125770 16 6 0.000117231 -0.000003491 0.000001731 17 6 -0.000032450 0.000029838 0.000009622 18 6 0.000030756 -0.000031213 0.000008646 19 6 0.000033550 -0.000005130 0.000027167 20 6 -0.000041009 -0.000007946 -0.000001271 21 6 -0.000042731 -0.000079090 -0.000016650 22 1 -0.000000014 0.000020571 0.000015452 23 1 0.000002008 0.000014352 -0.000004314 24 1 0.000002796 0.000001981 -0.000009653 25 1 -0.000006876 0.000004088 -0.000003362 26 1 0.000016085 0.000011624 0.000002925 27 1 0.000079652 -0.000073434 0.000001485 28 6 -0.000101694 0.000024480 0.000114270 29 6 -0.000031686 0.000016111 -0.000070954 30 6 0.000003055 -0.000032631 0.000041207 31 6 0.000020730 -0.000017343 -0.000063255 32 6 0.000005252 -0.000011586 0.000011716 33 6 -0.000031471 0.000056475 -0.000090136 34 1 0.000034602 -0.000039138 -0.000004085 35 1 -0.000000926 0.000000373 0.000002975 36 1 -0.000029537 0.000016038 0.000000371 37 1 0.000016177 0.000014167 0.000006026 38 1 -0.000027267 -0.000048477 -0.000026335 39 6 -0.000244014 0.000055165 0.000055901 40 6 0.000017199 -0.000064733 -0.000000752 41 6 0.000078444 -0.000013302 0.000004860 42 6 -0.000063064 -0.000002191 -0.000106257 43 6 -0.000172415 0.000047022 0.000056424 44 6 0.000306346 -0.000010111 -0.000075561 45 1 -0.000001543 0.000014749 0.000024895 46 1 0.000008917 0.000002125 0.000003468 47 1 0.000017850 -0.000001871 0.000018771 48 1 -0.000004403 -0.000006198 0.000006836 49 1 0.000068990 0.000035076 0.000006893 50 6 0.000062186 0.000188162 -0.000008981 51 6 -0.000107371 -0.000185506 0.000029279 52 6 0.000055281 0.000086789 -0.000124016 53 6 -0.000138845 0.000120614 0.000053231 54 6 0.000112789 -0.000148979 0.000009086 55 6 -0.000071730 0.000012255 -0.000029377 56 1 0.000033572 0.000043426 0.000027735 57 1 -0.000037853 -0.000007537 -0.000013478 58 1 0.000022035 -0.000001479 0.000007506 59 1 -0.000001690 -0.000014199 0.000007583 60 1 0.000028293 0.000033789 0.000036661 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736252 RMS 0.000115625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385225 RMS 0.000053392 Search for a local minimum. Step number 18 out of a maximum of 359 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 14 15 16 17 18 DE= -1.95D-05 DEPred=-1.50D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 6.18D-02 DXNew= 5.0454D+00 1.8531D-01 Trust test= 1.30D+00 RLast= 6.18D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 1 0 Eigenvalues --- 0.00189 0.00311 0.00407 0.00490 0.00601 Eigenvalues --- 0.00653 0.00859 0.01400 0.01463 0.01616 Eigenvalues --- 0.01625 0.01896 0.02031 0.02173 0.02260 Eigenvalues --- 0.02418 0.02711 0.02772 0.02796 0.02832 Eigenvalues --- 0.02836 0.02839 0.02841 0.02842 0.02842 Eigenvalues --- 0.02845 0.02847 0.02853 0.02854 0.02856 Eigenvalues --- 0.02857 0.02858 0.02860 0.02863 0.02864 Eigenvalues --- 0.02865 0.02866 0.02868 0.02869 0.02871 Eigenvalues --- 0.02872 0.02873 0.02877 0.02879 0.02884 Eigenvalues --- 0.02911 0.03291 0.03686 0.04117 0.04583 Eigenvalues --- 0.04817 0.05280 0.05492 0.05547 0.05551 Eigenvalues --- 0.05609 0.06599 0.06654 0.08208 0.09021 Eigenvalues --- 0.10656 0.11354 0.12958 0.13672 0.15800 Eigenvalues --- 0.15924 0.15954 0.15987 0.15993 0.15995 Eigenvalues --- 0.15998 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16002 0.16011 0.16014 0.16022 0.16055 Eigenvalues --- 0.16071 0.16108 0.16775 0.17788 0.19290 Eigenvalues --- 0.20250 0.21885 0.21955 0.21989 0.21995 Eigenvalues --- 0.21996 0.22002 0.22005 0.22019 0.22043 Eigenvalues --- 0.22092 0.22607 0.22661 0.23312 0.23520 Eigenvalues --- 0.23838 0.23962 0.24405 0.24988 0.25254 Eigenvalues --- 0.26010 0.26961 0.27383 0.28957 0.29236 Eigenvalues --- 0.29308 0.30558 0.31688 0.31768 0.32029 Eigenvalues --- 0.32040 0.32092 0.32130 0.32150 0.32454 Eigenvalues --- 0.33022 0.33061 0.33124 0.33179 0.33203 Eigenvalues --- 0.33237 0.33244 0.33247 0.33263 0.33278 Eigenvalues --- 0.33289 0.33300 0.33305 0.33313 0.33441 Eigenvalues --- 0.33535 0.33660 0.34170 0.34318 0.34606 Eigenvalues --- 0.36154 0.38135 0.42855 0.50312 0.50436 Eigenvalues --- 0.50488 0.50551 0.50677 0.50702 0.51285 Eigenvalues --- 0.51467 0.52306 0.54178 0.55888 0.56196 Eigenvalues --- 0.56320 0.56415 0.56523 0.56613 0.56631 Eigenvalues --- 0.56692 0.56732 0.56869 0.56943 0.56972 Eigenvalues --- 0.56990 0.57041 0.57584 1.00575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 RFO step: Lambda=-1.73707129D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.71924 -0.53204 -0.18357 -0.10077 0.07900 RFO-DIIS coefs: 0.03818 -0.02005 Iteration 1 RMS(Cart)= 0.00772720 RMS(Int)= 0.00001674 Iteration 2 RMS(Cart)= 0.00002875 RMS(Int)= 0.00000922 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16456 -0.00005 -0.00023 0.00028 0.00004 3.16460 R2 4.07995 -0.00039 -0.00234 -0.00175 -0.00411 4.07585 R3 3.48381 0.00009 -0.00002 0.00071 0.00069 3.48450 R4 3.59702 -0.00000 0.00146 -0.00020 0.00126 3.59828 R5 3.51420 0.00010 0.00016 0.00045 0.00061 3.51482 R6 2.76186 -0.00029 0.00080 -0.00118 -0.00036 2.76150 R7 2.86916 0.00014 -0.00010 0.00055 0.00046 2.86962 R8 2.86422 0.00008 0.00089 -0.00047 0.00042 2.86464 R9 2.07478 -0.00003 -0.00010 -0.00015 -0.00024 2.07454 R10 2.78950 -0.00004 0.00103 -0.00051 0.00052 2.79002 R11 2.05622 -0.00001 0.00050 -0.00044 0.00006 2.05628 R12 2.29812 0.00001 -0.00065 0.00026 -0.00038 2.29773 R13 2.59398 -0.00002 0.00062 -0.00032 0.00030 2.59428 R14 2.72361 0.00005 -0.00039 0.00025 -0.00014 2.72347 R15 2.86895 -0.00001 0.00015 -0.00016 -0.00001 2.86894 R16 2.06914 -0.00001 0.00036 -0.00028 0.00008 2.06922 R17 2.06937 -0.00002 0.00014 -0.00020 -0.00007 2.06931 R18 2.06989 -0.00000 0.00010 -0.00009 0.00002 2.06990 R19 2.06938 -0.00001 0.00017 -0.00020 -0.00003 2.06935 R20 2.07070 -0.00001 0.00009 -0.00015 -0.00006 2.07064 R21 2.64807 -0.00000 -0.00017 0.00020 0.00003 2.64810 R22 2.63992 0.00005 -0.00013 0.00021 0.00007 2.63999 R23 2.63137 0.00003 -0.00028 0.00032 0.00004 2.63141 R24 2.05608 0.00001 0.00022 -0.00013 0.00009 2.05617 R25 2.64075 0.00001 -0.00039 0.00038 -0.00001 2.64073 R26 2.05425 -0.00001 0.00010 -0.00012 -0.00002 2.05423 R27 2.63408 0.00004 -0.00039 0.00043 0.00004 2.63412 R28 2.05387 -0.00001 0.00013 -0.00013 -0.00000 2.05386 R29 2.64032 0.00000 -0.00032 0.00028 -0.00005 2.64027 R30 2.05455 -0.00001 0.00013 -0.00015 -0.00002 2.05454 R31 2.04978 0.00000 -0.00011 0.00010 -0.00001 2.04976 R32 2.64940 0.00002 -0.00017 0.00023 0.00006 2.64946 R33 2.64840 0.00011 -0.00042 0.00054 0.00012 2.64852 R34 2.63400 0.00002 -0.00032 0.00030 -0.00002 2.63398 R35 2.05134 -0.00003 0.00007 -0.00006 0.00002 2.05135 R36 2.63749 0.00004 -0.00034 0.00037 0.00003 2.63752 R37 2.05296 -0.00001 0.00014 -0.00016 -0.00001 2.05295 R38 2.63708 -0.00003 -0.00043 0.00031 -0.00011 2.63697 R39 2.05355 -0.00001 0.00013 -0.00014 -0.00001 2.05354 R40 2.63981 0.00000 -0.00032 0.00033 0.00000 2.63982 R41 2.05412 -0.00000 0.00012 -0.00011 0.00001 2.05413 R42 2.05059 -0.00003 0.00016 -0.00036 -0.00021 2.05038 R43 2.65511 -0.00008 0.00010 -0.00009 0.00001 2.65512 R44 2.65601 -0.00012 -0.00053 0.00034 -0.00019 2.65582 R45 2.64181 -0.00002 -0.00033 0.00030 -0.00003 2.64178 R46 2.04639 0.00006 -0.00004 0.00009 0.00005 2.04644 R47 2.63434 0.00010 -0.00023 0.00035 0.00013 2.63447 R48 2.05466 0.00001 0.00016 -0.00011 0.00004 2.05470 R49 2.63822 -0.00003 -0.00034 0.00031 -0.00003 2.63819 R50 2.05418 -0.00001 0.00010 -0.00014 -0.00003 2.05415 R51 2.63491 0.00015 -0.00049 0.00060 0.00011 2.63502 R52 2.05443 -0.00001 0.00015 -0.00016 -0.00000 2.05443 R53 2.05268 -0.00003 0.00037 -0.00034 0.00003 2.05271 R54 2.65132 -0.00003 -0.00016 0.00024 0.00008 2.65140 R55 2.65850 -0.00003 -0.00041 0.00032 -0.00009 2.65841 R56 2.63924 0.00011 -0.00037 0.00046 0.00010 2.63934 R57 2.04827 0.00001 0.00024 -0.00019 0.00004 2.04831 R58 2.63425 -0.00006 -0.00036 0.00027 -0.00009 2.63416 R59 2.05352 -0.00001 0.00011 -0.00013 -0.00002 2.05350 R60 2.63987 0.00013 -0.00009 0.00031 0.00022 2.64009 R61 2.05371 -0.00000 0.00015 -0.00013 0.00002 2.05373 R62 2.63401 -0.00004 -0.00070 0.00050 -0.00020 2.63381 R63 2.05371 -0.00001 0.00003 -0.00009 -0.00006 2.05365 R64 2.05091 -0.00002 0.00087 -0.00071 0.00015 2.05107 A1 1.25658 0.00000 0.00060 -0.00004 0.00058 1.25715 A2 2.08854 0.00014 0.00619 0.00059 0.00679 2.09533 A3 1.55730 0.00000 -0.00070 0.00011 -0.00057 1.55673 A4 2.20465 -0.00004 -0.00573 -0.00054 -0.00628 2.19836 A5 1.65751 0.00006 -0.00012 0.00074 0.00065 1.65815 A6 2.81140 0.00001 0.00033 0.00009 0.00038 2.81177 A7 1.61219 0.00005 0.00114 0.00006 0.00119 1.61339 A8 1.68296 -0.00004 -0.00080 -0.00084 -0.00160 1.68136 A9 1.96313 -0.00007 0.00006 0.00013 0.00019 1.96332 A10 1.69544 -0.00006 -0.00047 -0.00009 -0.00062 1.69482 A11 1.82325 0.00006 -0.00038 0.00014 -0.00027 1.82298 A12 1.74965 -0.00009 -0.00034 -0.00043 -0.00076 1.74889 A13 1.94220 0.00014 0.00109 -0.00066 0.00043 1.94263 A14 1.84954 -0.00001 -0.00014 0.00050 0.00035 1.84989 A15 2.12462 -0.00003 -0.00079 0.00020 -0.00058 2.12404 A16 1.90071 0.00003 0.00049 0.00035 0.00083 1.90154 A17 1.87822 -0.00004 -0.00023 0.00008 -0.00015 1.87807 A18 1.44792 0.00003 0.00066 0.00028 0.00093 1.44885 A19 2.02295 0.00016 -0.00043 0.00228 0.00184 2.02479 A20 1.92857 -0.00012 -0.00026 -0.00099 -0.00123 1.92734 A21 2.10305 -0.00002 0.00083 -0.00030 0.00052 2.10357 A22 1.97870 -0.00010 0.00017 -0.00166 -0.00148 1.97722 A23 1.93359 0.00004 -0.00073 0.00039 -0.00034 1.93325 A24 2.22744 -0.00018 -0.00094 0.00048 -0.00047 2.22697 A25 1.92526 0.00011 0.00048 -0.00036 0.00011 1.92537 A26 2.12880 0.00007 0.00023 0.00008 0.00031 2.12912 A27 2.01488 0.00004 -0.00098 0.00093 -0.00005 2.01484 A28 1.87763 0.00001 0.00061 -0.00043 0.00017 1.87780 A29 1.90253 -0.00001 -0.00031 0.00029 -0.00002 1.90251 A30 1.90268 -0.00000 0.00049 -0.00025 0.00024 1.90292 A31 1.95089 0.00001 -0.00037 0.00037 -0.00000 1.95088 A32 1.95345 0.00000 -0.00008 -0.00007 -0.00015 1.95330 A33 1.87591 -0.00001 -0.00032 0.00010 -0.00022 1.87569 A34 1.93721 0.00003 -0.00041 0.00040 -0.00000 1.93721 A35 1.93679 0.00001 0.00028 -0.00011 0.00017 1.93696 A36 1.91957 -0.00003 -0.00002 -0.00022 -0.00024 1.91933 A37 1.89011 -0.00001 -0.00006 0.00002 -0.00004 1.89007 A38 1.88850 -0.00000 0.00005 -0.00004 0.00001 1.88851 A39 1.89025 0.00001 0.00016 -0.00005 0.00010 1.89035 A40 2.07555 0.00002 -0.00018 -0.00001 -0.00018 2.07537 A41 2.13042 -0.00001 0.00062 -0.00029 0.00033 2.13076 A42 2.07484 -0.00000 -0.00045 0.00033 -0.00011 2.07473 A43 2.10684 0.00001 0.00025 -0.00018 0.00007 2.10691 A44 2.08748 0.00001 -0.00012 0.00014 0.00002 2.08750 A45 2.08882 -0.00001 -0.00012 0.00003 -0.00009 2.08873 A46 2.09678 0.00000 -0.00002 -0.00001 -0.00003 2.09675 A47 2.08979 -0.00000 0.00008 -0.00008 0.00000 2.08979 A48 2.09661 0.00000 -0.00005 0.00009 0.00003 2.09665 A49 2.08478 -0.00000 -0.00002 0.00003 0.00001 2.08478 A50 2.09825 -0.00000 -0.00001 -0.00003 -0.00003 2.09822 A51 2.10015 0.00001 0.00003 -0.00000 0.00003 2.10018 A52 2.10088 -0.00000 -0.00001 -0.00000 -0.00001 2.10087 A53 2.09567 0.00001 -0.00006 0.00008 0.00003 2.09570 A54 2.08662 -0.00001 0.00007 -0.00008 -0.00002 2.08661 A55 2.10210 0.00000 0.00024 -0.00017 0.00007 2.10217 A56 2.08293 -0.00000 -0.00007 0.00001 -0.00006 2.08286 A57 2.09812 0.00000 -0.00017 0.00016 -0.00001 2.09811 A58 2.04849 0.00023 0.00109 -0.00017 0.00092 2.04941 A59 2.15255 -0.00016 -0.00095 0.00040 -0.00055 2.15200 A60 2.08213 -0.00007 -0.00013 -0.00023 -0.00037 2.08176 A61 2.09959 0.00003 0.00017 0.00015 0.00031 2.09990 A62 2.09528 0.00004 0.00023 -0.00002 0.00020 2.09549 A63 2.08823 -0.00007 -0.00038 -0.00013 -0.00051 2.08772 A64 2.09918 0.00001 -0.00015 0.00006 -0.00009 2.09910 A65 2.08609 -0.00002 0.00027 -0.00021 0.00007 2.08615 A66 2.09789 0.00001 -0.00012 0.00014 0.00002 2.09791 A67 2.08891 -0.00002 0.00000 -0.00011 -0.00011 2.08880 A68 2.09720 0.00002 0.00009 0.00003 0.00012 2.09732 A69 2.09708 0.00000 -0.00010 0.00008 -0.00002 2.09706 A70 2.09927 0.00002 0.00013 0.00001 0.00014 2.09941 A71 2.09817 -0.00001 -0.00025 0.00009 -0.00016 2.09801 A72 2.08573 -0.00001 0.00012 -0.00010 0.00002 2.08575 A73 2.09726 0.00003 -0.00004 0.00013 0.00009 2.09736 A74 2.10250 0.00000 -0.00009 0.00021 0.00013 2.10263 A75 2.08331 -0.00003 0.00013 -0.00034 -0.00021 2.08309 A76 2.15230 -0.00002 0.00223 -0.00075 0.00149 2.15379 A77 2.07691 -0.00010 -0.00222 0.00056 -0.00166 2.07525 A78 2.05334 0.00012 -0.00001 0.00023 0.00022 2.05356 A79 2.11298 -0.00006 -0.00043 0.00003 -0.00040 2.11257 A80 2.08575 -0.00000 0.00063 -0.00042 0.00021 2.08596 A81 2.08442 0.00006 -0.00019 0.00039 0.00021 2.08463 A82 2.10125 0.00002 0.00043 -0.00010 0.00033 2.10157 A83 2.08540 -0.00001 -0.00064 0.00026 -0.00038 2.08502 A84 2.09653 -0.00001 0.00022 -0.00017 0.00005 2.09659 A85 2.08260 0.00000 -0.00021 0.00012 -0.00009 2.08252 A86 2.10102 -0.00002 0.00032 -0.00030 0.00002 2.10104 A87 2.09956 0.00002 -0.00011 0.00018 0.00007 2.09963 A88 2.09688 -0.00004 -0.00007 -0.00010 -0.00018 2.09670 A89 2.09733 0.00002 0.00031 -0.00008 0.00022 2.09755 A90 2.08897 0.00002 -0.00024 0.00019 -0.00005 2.08892 A91 2.11932 -0.00004 0.00030 -0.00018 0.00012 2.11944 A92 2.09384 0.00002 -0.00016 0.00015 -0.00001 2.09383 A93 2.06999 0.00002 -0.00014 0.00004 -0.00011 2.06989 A94 2.10600 -0.00008 -0.00157 0.00013 -0.00144 2.10457 A95 2.10542 0.00006 0.00175 -0.00010 0.00167 2.10709 A96 2.07118 0.00002 -0.00027 0.00001 -0.00025 2.07093 A97 2.10482 -0.00002 0.00011 -0.00004 0.00006 2.10489 A98 2.09542 0.00003 -0.00017 0.00015 -0.00001 2.09541 A99 2.08294 -0.00001 0.00006 -0.00011 -0.00005 2.08289 A100 2.09880 0.00000 -0.00010 0.00014 0.00004 2.09884 A101 2.08595 -0.00001 0.00017 -0.00016 0.00001 2.08596 A102 2.09839 0.00001 -0.00005 0.00001 -0.00004 2.09835 A103 2.08780 -0.00002 0.00015 -0.00020 -0.00004 2.08776 A104 2.09808 0.00002 -0.00033 0.00028 -0.00006 2.09803 A105 2.09728 -0.00000 0.00017 -0.00008 0.00009 2.09737 A106 2.09944 -0.00000 -0.00028 0.00014 -0.00014 2.09930 A107 2.09724 -0.00000 0.00042 -0.00025 0.00016 2.09741 A108 2.08634 0.00001 -0.00016 0.00014 -0.00002 2.08632 A109 2.10343 0.00001 0.00042 -0.00008 0.00034 2.10377 A110 2.09788 0.00001 -0.00028 0.00024 -0.00005 2.09784 A111 2.08182 -0.00002 -0.00018 -0.00014 -0.00032 2.08150 D1 0.07095 0.00002 -0.00331 0.00035 -0.00297 0.06798 D2 1.56135 0.00004 -0.00539 0.00101 -0.00436 1.55699 D3 -3.02960 0.00000 -0.00637 0.00014 -0.00616 -3.03576 D4 -1.31391 -0.00007 -0.00803 0.00006 -0.00794 -1.32185 D5 -0.06663 -0.00001 0.00308 -0.00029 0.00281 -0.06382 D6 2.03758 0.00001 0.00427 -0.00016 0.00411 2.04169 D7 -2.02781 0.00010 0.00266 0.00141 0.00408 -2.02373 D8 -2.15424 -0.00013 -0.00343 -0.00067 -0.00410 -2.15834 D9 -0.05004 -0.00011 -0.00224 -0.00055 -0.00279 -0.05283 D10 2.16776 -0.00003 -0.00385 0.00102 -0.00282 2.16494 D11 0.06026 -0.00005 -0.00606 -0.00092 -0.00699 0.05327 D12 2.16446 -0.00003 -0.00487 -0.00080 -0.00568 2.15878 D13 -1.90093 0.00006 -0.00647 0.00077 -0.00572 -1.90664 D14 2.16000 -0.00007 -0.00361 -0.00087 -0.00448 2.15552 D15 -2.01898 -0.00005 -0.00242 -0.00075 -0.00317 -2.02215 D16 0.19881 0.00003 -0.00403 0.00082 -0.00320 0.19561 D17 0.25077 -0.00001 0.00744 0.00018 0.00763 0.25839 D18 -2.88609 -0.00001 0.00840 -0.00026 0.00814 -2.87795 D19 1.50897 0.00002 0.00752 0.00050 0.00803 1.51701 D20 -1.62789 0.00001 0.00847 0.00006 0.00855 -1.61934 D21 -1.36858 -0.00001 0.00785 0.00045 0.00827 -1.36031 D22 1.77775 -0.00001 0.00881 0.00001 0.00879 1.78654 D23 -3.12240 0.00009 0.00873 0.00089 0.00963 -3.11277 D24 0.02392 0.00009 0.00969 0.00045 0.01015 0.03407 D25 0.32255 -0.00007 -0.01371 -0.00057 -0.01429 0.30826 D26 -2.85837 -0.00008 -0.01331 0.00053 -0.01280 -2.87117 D27 0.20189 -0.00003 -0.00506 0.00004 -0.00500 0.19690 D28 -2.97902 -0.00005 -0.00466 0.00114 -0.00351 -2.98253 D29 2.41300 0.00006 -0.00759 -0.00000 -0.00760 2.40540 D30 -0.76792 0.00005 -0.00719 0.00110 -0.00610 -0.77403 D31 -1.88582 -0.00002 -0.00777 -0.00004 -0.00781 -1.89363 D32 1.21644 -0.00004 -0.00737 0.00106 -0.00632 1.21013 D33 -1.13008 0.00003 0.00345 -0.00151 0.00192 -1.12816 D34 1.97455 0.00007 0.00135 -0.00023 0.00109 1.97564 D35 -2.33959 -0.00003 0.00042 -0.00163 -0.00117 -2.34076 D36 0.76503 0.00001 -0.00168 -0.00034 -0.00200 0.76304 D37 2.26162 -0.00011 0.00007 -0.00247 -0.00239 2.25923 D38 -0.91693 -0.00007 -0.00203 -0.00118 -0.00322 -0.92015 D39 0.51601 -0.00002 0.00115 -0.00154 -0.00039 0.51562 D40 -2.66255 0.00002 -0.00095 -0.00025 -0.00122 -2.66377 D41 -0.09758 -0.00001 0.00460 -0.00042 0.00419 -0.09339 D42 -2.36808 0.00001 0.00516 -0.00000 0.00515 -2.36292 D43 1.87838 -0.00001 0.00496 -0.00005 0.00491 1.88329 D44 0.07379 0.00001 -0.00342 0.00035 -0.00310 0.07070 D45 -1.95056 -0.00019 -0.00342 -0.00244 -0.00588 -1.95644 D46 1.98197 -0.00011 -0.00342 -0.00065 -0.00408 1.97789 D47 2.22148 0.00010 -0.00275 -0.00077 -0.00353 2.21795 D48 0.19713 -0.00010 -0.00275 -0.00357 -0.00632 0.19081 D49 -2.15353 -0.00002 -0.00275 -0.00177 -0.00452 -2.15804 D50 -1.86254 0.00006 -0.00328 -0.00013 -0.00342 -1.86596 D51 2.39629 -0.00014 -0.00328 -0.00292 -0.00620 2.39009 D52 0.04563 -0.00006 -0.00328 -0.00113 -0.00440 0.04123 D53 -3.07267 -0.00000 0.00762 0.00071 0.00834 -3.06433 D54 -0.00595 0.00000 0.00767 0.00136 0.00904 0.00309 D55 1.15573 0.00003 0.00770 0.00176 0.00946 1.16519 D56 -2.06074 0.00003 0.00776 0.00240 0.01016 -2.05058 D57 -1.05354 0.00003 0.00790 0.00101 0.00890 -1.04464 D58 2.01319 0.00004 0.00795 0.00165 0.00960 2.02278 D59 -1.33609 -0.00003 0.00287 -0.00108 0.00179 -1.33430 D60 1.74350 -0.00002 -0.00152 0.00256 0.00104 1.74454 D61 0.36299 0.00010 0.00389 0.00061 0.00449 0.36748 D62 -2.84062 0.00012 -0.00050 0.00425 0.00374 -2.83687 D63 2.73181 -0.00003 0.00422 -0.00197 0.00226 2.73408 D64 -0.47179 -0.00002 -0.00017 0.00167 0.00151 -0.47028 D65 -3.04374 -0.00001 -0.00225 0.00071 -0.00154 -3.04528 D66 0.03996 -0.00001 -0.00640 0.00413 -0.00227 0.03768 D67 -3.13901 0.00001 0.00041 0.00049 0.00091 -3.13811 D68 -1.02047 0.00003 0.00015 0.00085 0.00099 -1.01948 D69 1.02245 0.00001 -0.00014 0.00099 0.00085 1.02330 D70 -1.06331 -0.00000 0.00026 -0.00045 -0.00019 -1.06350 D71 1.03937 0.00000 0.00010 -0.00023 -0.00013 1.03925 D72 3.13058 -0.00000 0.00047 -0.00051 -0.00005 3.13053 D73 3.13184 -0.00001 0.00047 -0.00074 -0.00028 3.13156 D74 -1.04866 -0.00000 0.00031 -0.00053 -0.00022 -1.04887 D75 1.04254 -0.00001 0.00067 -0.00081 -0.00013 1.04241 D76 1.02643 -0.00001 0.00120 -0.00108 0.00012 1.02655 D77 3.12911 0.00000 0.00104 -0.00086 0.00018 3.12930 D78 -1.06287 -0.00000 0.00141 -0.00114 0.00026 -1.06261 D79 3.08724 0.00000 0.00090 0.00038 0.00128 3.08852 D80 -0.06359 0.00001 0.00155 0.00017 0.00172 -0.06187 D81 0.01810 0.00000 0.00080 -0.00021 0.00058 0.01869 D82 -3.13272 0.00000 0.00145 -0.00043 0.00102 -3.13170 D83 -3.08527 -0.00000 -0.00087 -0.00018 -0.00104 -3.08631 D84 0.04680 -0.00002 -0.00082 -0.00074 -0.00155 0.04526 D85 -0.01852 0.00000 -0.00080 0.00045 -0.00035 -0.01887 D86 3.11355 -0.00001 -0.00074 -0.00011 -0.00085 3.11270 D87 -0.00717 -0.00001 -0.00024 -0.00014 -0.00039 -0.00755 D88 3.13362 -0.00000 -0.00015 0.00007 -0.00008 3.13354 D89 -3.13952 -0.00001 -0.00090 0.00007 -0.00082 -3.14034 D90 0.00126 -0.00000 -0.00080 0.00028 -0.00052 0.00074 D91 -0.00356 0.00000 -0.00032 0.00026 -0.00006 -0.00362 D92 -3.14103 0.00000 -0.00005 0.00015 0.00010 -3.14094 D93 3.13885 -0.00000 -0.00042 0.00005 -0.00037 3.13848 D94 0.00137 -0.00000 -0.00015 -0.00006 -0.00021 0.00116 D95 0.00310 0.00000 0.00032 -0.00002 0.00030 0.00339 D96 -3.13409 0.00001 0.00049 -0.00003 0.00047 -3.13363 D97 3.14057 0.00000 0.00005 0.00009 0.00014 3.14071 D98 0.00338 0.00001 0.00022 0.00009 0.00031 0.00369 D99 0.00810 -0.00000 0.00025 -0.00034 -0.00009 0.00801 D100 -3.12389 0.00001 0.00020 0.00022 0.00042 -3.12347 D101 -3.13787 -0.00001 0.00008 -0.00034 -0.00026 -3.13813 D102 0.01332 0.00001 0.00002 0.00023 0.00025 0.01357 D103 3.14075 -0.00000 -0.00041 0.00062 0.00021 3.14096 D104 -0.01496 0.00000 0.00076 0.00011 0.00088 -0.01408 D105 -0.00538 0.00000 -0.00133 0.00105 -0.00028 -0.00566 D106 3.12210 0.00001 -0.00016 0.00054 0.00038 3.12248 D107 -3.13786 0.00001 0.00100 -0.00061 0.00039 -3.13747 D108 -0.01244 0.00002 0.00171 -0.00064 0.00107 -0.01136 D109 0.00855 0.00000 0.00197 -0.00106 0.00092 0.00947 D110 3.13398 0.00002 0.00269 -0.00109 0.00159 3.13557 D111 0.00000 -0.00001 -0.00027 -0.00034 -0.00061 -0.00061 D112 3.13386 -0.00000 0.00084 -0.00068 0.00016 3.13403 D113 -3.12753 -0.00001 -0.00144 0.00017 -0.00128 -3.12881 D114 0.00633 -0.00001 -0.00033 -0.00017 -0.00050 0.00582 D115 0.00223 0.00001 0.00124 -0.00037 0.00087 0.00310 D116 -3.14074 0.00002 0.00031 0.00050 0.00081 -3.13993 D117 -3.13157 0.00000 0.00011 -0.00002 0.00009 -3.13148 D118 0.00863 0.00001 -0.00081 0.00085 0.00003 0.00867 D119 0.00095 -0.00000 -0.00059 0.00036 -0.00023 0.00072 D120 -3.13448 -0.00000 -0.00092 0.00061 -0.00030 -3.13478 D121 -3.13925 -0.00001 0.00034 -0.00051 -0.00018 -3.13943 D122 0.00850 -0.00001 0.00001 -0.00026 -0.00025 0.00825 D123 -0.00639 0.00000 -0.00102 0.00036 -0.00066 -0.00705 D124 -3.13199 -0.00002 -0.00173 0.00039 -0.00134 -3.13333 D125 3.12909 -0.00000 -0.00070 0.00011 -0.00059 3.12849 D126 0.00349 -0.00002 -0.00140 0.00014 -0.00127 0.00222 D127 3.10752 -0.00001 0.00106 0.00063 0.00169 3.10921 D128 -0.04281 0.00001 0.00242 0.00059 0.00302 -0.03979 D129 0.00475 0.00001 0.00072 -0.00046 0.00026 0.00501 D130 3.13761 0.00002 0.00209 -0.00050 0.00158 3.13920 D131 -3.10838 0.00001 -0.00070 -0.00063 -0.00133 -3.10971 D132 0.04189 0.00000 -0.00143 -0.00052 -0.00195 0.03993 D133 -0.00389 -0.00001 -0.00027 0.00038 0.00011 -0.00378 D134 -3.13680 -0.00001 -0.00100 0.00049 -0.00052 -3.13732 D135 -0.00250 -0.00001 -0.00061 0.00027 -0.00034 -0.00284 D136 3.13608 -0.00000 0.00060 -0.00031 0.00029 3.13637 D137 -3.13537 -0.00002 -0.00198 0.00031 -0.00167 -3.13704 D138 0.00321 -0.00002 -0.00076 -0.00027 -0.00104 0.00217 D139 -0.00078 0.00000 0.00003 0.00002 0.00005 -0.00073 D140 3.13892 0.00000 0.00055 -0.00030 0.00024 3.13916 D141 -3.13934 -0.00000 -0.00119 0.00061 -0.00058 -3.13992 D142 0.00036 -0.00000 -0.00068 0.00028 -0.00039 -0.00003 D143 0.00165 0.00000 0.00041 -0.00011 0.00031 0.00195 D144 3.13927 0.00000 -0.00019 0.00014 -0.00006 3.13922 D145 -3.13805 0.00000 -0.00010 0.00022 0.00012 -3.13793 D146 -0.00042 0.00000 -0.00070 0.00046 -0.00025 -0.00067 D147 0.00075 -0.00000 -0.00029 -0.00010 -0.00039 0.00035 D148 3.13377 0.00000 0.00043 -0.00021 0.00022 3.13400 D149 -3.13690 -0.00000 0.00031 -0.00034 -0.00003 -3.13694 D150 -0.00387 0.00000 0.00103 -0.00045 0.00058 -0.00329 D151 3.10855 0.00004 -0.00247 0.00160 -0.00088 3.10767 D152 -0.03407 0.00006 -0.00336 0.00236 -0.00100 -0.03507 D153 0.00321 0.00000 -0.00045 0.00034 -0.00011 0.00310 D154 -3.13941 0.00002 -0.00134 0.00110 -0.00024 -3.13964 D155 3.14154 -0.00004 0.00275 -0.00180 0.00093 -3.14071 D156 -0.01178 -0.00005 -0.00068 -0.00014 -0.00083 -0.01261 D157 -0.03629 -0.00000 0.00063 -0.00054 0.00010 -0.03619 D158 3.09357 -0.00001 -0.00279 0.00112 -0.00167 3.09191 D159 0.02580 0.00000 -0.00057 0.00050 -0.00006 0.02573 D160 -3.12521 0.00000 0.00102 -0.00053 0.00050 -3.12471 D161 -3.11478 -0.00001 0.00031 -0.00025 0.00006 -3.11472 D162 0.01740 -0.00001 0.00190 -0.00128 0.00062 0.01802 D163 -0.02179 -0.00001 0.00139 -0.00115 0.00024 -0.02155 D164 3.12730 0.00000 0.00303 -0.00160 0.00143 3.12872 D165 3.12928 -0.00001 -0.00022 -0.00011 -0.00033 3.12896 D166 -0.00481 0.00000 0.00142 -0.00056 0.00086 -0.00396 D167 -0.01127 0.00001 -0.00119 0.00095 -0.00025 -0.01151 D168 -3.13325 -0.00001 0.00065 -0.00074 -0.00009 -3.13334 D169 3.12283 -0.00001 -0.00283 0.00140 -0.00143 3.12140 D170 0.00085 -0.00002 -0.00099 -0.00028 -0.00127 -0.00042 D171 0.04064 -0.00000 0.00019 -0.00010 0.00008 0.04072 D172 -3.08933 0.00001 0.00358 -0.00175 0.00183 -3.08750 D173 -3.12044 0.00001 -0.00164 0.00157 -0.00007 -3.12051 D174 0.03277 0.00002 0.00175 -0.00007 0.00167 0.03445 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.041591 0.001800 NO RMS Displacement 0.007726 0.001200 NO Predicted change in Energy=-8.647582D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.767157 0.299998 -0.250856 2 8 0 0.186618 1.547199 -0.833274 3 6 0 1.305074 0.874523 -1.490564 4 6 0 1.000505 -0.568762 -1.129835 5 6 0 1.882181 -1.313738 -0.209257 6 8 0 2.661140 -0.856279 0.604613 7 8 0 1.660403 -2.663605 -0.324800 8 6 0 2.375273 -3.491070 0.613983 9 6 0 2.006313 -4.935352 0.326264 10 1 0 0.931043 -5.098987 0.455870 11 1 0 2.275002 -5.211943 -0.698649 12 1 0 2.539277 -5.601793 1.013608 13 1 0 3.449835 -3.315445 0.497963 14 1 0 2.101722 -3.194355 1.631932 15 1 0 0.735624 -1.180433 -1.989917 16 6 0 2.626758 1.523688 -1.130429 17 6 0 3.797830 1.063602 -1.747352 18 6 0 5.023163 1.673880 -1.492149 19 6 0 5.096182 2.763325 -0.620053 20 6 0 3.933130 3.234566 -0.013221 21 6 0 2.704120 2.621703 -0.270163 22 1 0 1.798210 3.000980 0.190297 23 1 0 3.977098 4.086163 0.661231 24 1 0 6.051762 3.241076 -0.420350 25 1 0 5.922829 1.299147 -1.973672 26 1 0 3.749760 0.215084 -2.426780 27 1 0 1.149976 1.012934 -2.568501 28 6 0 -0.463034 -0.385963 1.433486 29 6 0 0.347575 0.362320 2.298751 30 6 0 0.616358 -0.099305 3.586174 31 6 0 0.080017 -1.310651 4.025493 32 6 0 -0.725050 -2.061342 3.167861 33 6 0 -0.993905 -1.605607 1.875020 34 1 0 -1.628125 -2.197694 1.223521 35 1 0 -1.152365 -3.002866 3.503268 36 1 0 0.289387 -1.668226 5.030078 37 1 0 1.251878 0.487382 4.243532 38 1 0 0.779918 1.300046 1.963902 39 6 0 -2.073279 1.581170 0.276730 40 6 0 -2.113184 2.894760 -0.220259 41 6 0 -3.117982 3.783859 0.172425 42 6 0 -4.107382 3.379920 1.067653 43 6 0 -4.085646 2.076891 1.568307 44 6 0 -3.081244 1.192884 1.175833 45 1 0 -3.084219 0.187187 1.586313 46 1 0 -4.849042 1.747762 2.268883 47 1 0 -4.887144 4.072354 1.374395 48 1 0 -3.121430 4.796139 -0.224444 49 1 0 -1.349948 3.226446 -0.913217 50 6 0 -1.896408 -0.775978 -1.264030 51 6 0 -3.011975 -0.226969 -1.914172 52 6 0 -3.837248 -1.026771 -2.707867 53 6 0 -3.578555 -2.390217 -2.838820 54 6 0 -2.473154 -2.948527 -2.192137 55 6 0 -1.624822 -2.146124 -1.431201 56 1 0 -0.742916 -2.587173 -0.977589 57 1 0 -2.258663 -4.008984 -2.294313 58 1 0 -4.228179 -3.014097 -3.446987 59 1 0 -4.687524 -0.580003 -3.216070 60 1 0 -3.241371 0.826505 -1.802595 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1485411 0.1147003 0.0960708 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3637.6366303130 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.51D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93710/Gau-95540.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000457 0.000241 -0.000613 Ang= -0.09 deg. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+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= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1688.33659000 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T 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 15 0.000550341 0.000204585 0.000199264 2 8 0.000332518 -0.000004234 -0.000067604 3 6 -0.000249014 0.000011269 0.000288740 4 6 -0.000616952 -0.000306209 -0.000447741 5 6 0.000187118 0.000292255 -0.000206566 6 8 -0.000049093 -0.000165026 0.000132484 7 8 -0.000063901 0.000042366 0.000250408 8 6 0.000087129 -0.000086131 -0.000060032 9 6 -0.000036185 0.000031099 0.000018693 10 1 0.000012542 -0.000003416 -0.000010155 11 1 -0.000004394 -0.000006052 0.000003661 12 1 0.000007415 -0.000007336 -0.000004276 13 1 -0.000031691 0.000009641 -0.000005239 14 1 -0.000026914 0.000017992 0.000010488 15 1 -0.000100097 0.000099282 0.000090900 16 6 0.000056541 0.000031202 0.000017851 17 6 -0.000041509 0.000053137 -0.000025269 18 6 0.000011772 -0.000033984 0.000007340 19 6 0.000038852 -0.000007033 0.000015093 20 6 -0.000033560 0.000016508 -0.000005312 21 6 -0.000020721 -0.000039214 -0.000050606 22 1 -0.000007429 0.000008690 0.000007390 23 1 0.000001986 0.000004927 -0.000005105 24 1 -0.000000371 0.000003928 -0.000005203 25 1 -0.000001161 0.000004980 0.000001212 26 1 0.000002866 -0.000007875 -0.000007226 27 1 0.000086662 -0.000010199 -0.000028126 28 6 -0.000074580 -0.000100209 0.000056456 29 6 -0.000004964 0.000049087 -0.000033001 30 6 -0.000013830 -0.000017134 0.000011194 31 6 0.000032977 -0.000033205 -0.000042751 32 6 0.000006225 -0.000010753 -0.000001145 33 6 0.000021206 0.000012949 -0.000031798 34 1 -0.000030095 0.000015651 -0.000013692 35 1 0.000006570 0.000014062 0.000002275 36 1 -0.000020771 0.000009296 0.000007751 37 1 0.000019005 0.000009954 0.000012190 38 1 -0.000019151 -0.000011824 0.000008405 39 6 -0.000093379 -0.000106046 -0.000018767 40 6 0.000031433 -0.000040462 -0.000087092 41 6 0.000021269 0.000040616 0.000050533 42 6 0.000000200 -0.000005641 -0.000058107 43 6 -0.000104700 -0.000004464 0.000024566 44 6 0.000124164 -0.000011392 -0.000056588 45 1 0.000007069 -0.000007706 0.000016434 46 1 -0.000001593 0.000023393 0.000010401 47 1 0.000007985 -0.000000642 0.000025401 48 1 -0.000033422 -0.000014741 -0.000005324 49 1 0.000019667 -0.000009218 -0.000022967 50 6 -0.000022819 0.000160108 0.000062902 51 6 -0.000102047 -0.000125435 -0.000040946 52 6 0.000066012 0.000050200 -0.000058849 53 6 -0.000034111 0.000057746 0.000017464 54 6 0.000046346 0.000021356 0.000007544 55 6 0.000073464 -0.000169707 0.000081005 56 1 -0.000053715 0.000029271 -0.000013824 57 1 -0.000014868 0.000012602 -0.000016507 58 1 -0.000015963 -0.000030976 -0.000031900 59 1 -0.000013242 -0.000012549 0.000007478 60 1 0.000076908 0.000050659 0.000016196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000616952 RMS 0.000103175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000501204 RMS 0.000048781 Search for a local minimum. Step number 19 out of a maximum of 359 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 14 15 16 17 18 19 DE= -1.02D-05 DEPred=-8.65D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.14D-02 DXNew= 5.0454D+00 1.5413D-01 Trust test= 1.18D+00 RLast= 5.14D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 1 0 Eigenvalues --- 0.00173 0.00310 0.00318 0.00486 0.00588 Eigenvalues --- 0.00648 0.00855 0.01440 0.01461 0.01599 Eigenvalues --- 0.01686 0.01951 0.02035 0.02199 0.02257 Eigenvalues --- 0.02531 0.02689 0.02767 0.02800 0.02830 Eigenvalues --- 0.02834 0.02840 0.02841 0.02842 0.02843 Eigenvalues --- 0.02845 0.02850 0.02853 0.02855 0.02857 Eigenvalues --- 0.02858 0.02858 0.02860 0.02864 0.02865 Eigenvalues --- 0.02866 0.02867 0.02868 0.02870 0.02871 Eigenvalues --- 0.02872 0.02873 0.02877 0.02879 0.02906 Eigenvalues --- 0.02977 0.03290 0.03707 0.03891 0.04579 Eigenvalues --- 0.04924 0.05283 0.05474 0.05502 0.05565 Eigenvalues --- 0.05614 0.06258 0.06699 0.08134 0.08984 Eigenvalues --- 0.10493 0.11352 0.12898 0.13674 0.15771 Eigenvalues --- 0.15926 0.15949 0.15984 0.15991 0.15994 Eigenvalues --- 0.15998 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16007 0.16015 0.16029 0.16058 Eigenvalues --- 0.16073 0.16106 0.16647 0.18033 0.19693 Eigenvalues --- 0.20265 0.21923 0.21940 0.21991 0.21995 Eigenvalues --- 0.21997 0.22005 0.22012 0.22038 0.22053 Eigenvalues --- 0.22160 0.22453 0.22668 0.23292 0.23504 Eigenvalues --- 0.23816 0.23973 0.24253 0.25063 0.25213 Eigenvalues --- 0.25984 0.26986 0.27379 0.28834 0.29075 Eigenvalues --- 0.29314 0.31126 0.31702 0.31767 0.32032 Eigenvalues --- 0.32053 0.32088 0.32122 0.32154 0.32588 Eigenvalues --- 0.33023 0.33056 0.33122 0.33179 0.33204 Eigenvalues --- 0.33237 0.33244 0.33255 0.33264 0.33278 Eigenvalues --- 0.33291 0.33300 0.33305 0.33313 0.33433 Eigenvalues --- 0.33548 0.33648 0.34182 0.34293 0.34576 Eigenvalues --- 0.37808 0.39397 0.42933 0.50352 0.50432 Eigenvalues --- 0.50497 0.50601 0.50683 0.50782 0.51160 Eigenvalues --- 0.51448 0.52894 0.54657 0.55903 0.56158 Eigenvalues --- 0.56336 0.56416 0.56499 0.56613 0.56625 Eigenvalues --- 0.56728 0.56740 0.56840 0.56917 0.56949 Eigenvalues --- 0.56988 0.57064 0.58212 1.01633 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 RFO step: Lambda=-8.33207391D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15885 0.42713 -0.70815 -0.00309 0.13178 RFO-DIIS coefs: -0.01265 -0.00459 0.01071 Iteration 1 RMS(Cart)= 0.00338728 RMS(Int)= 0.00001122 Iteration 2 RMS(Cart)= 0.00000798 RMS(Int)= 0.00001087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16460 0.00002 -0.00026 0.00066 0.00042 3.16502 R2 4.07585 -0.00050 -0.00257 -0.00179 -0.00435 4.07150 R3 3.48450 0.00008 0.00002 0.00065 0.00067 3.48517 R4 3.59828 -0.00004 0.00052 -0.00012 0.00040 3.59868 R5 3.51482 0.00002 0.00051 -0.00023 0.00028 3.51509 R6 2.76150 -0.00028 -0.00029 -0.00055 -0.00086 2.76064 R7 2.86962 0.00012 0.00044 0.00034 0.00077 2.87039 R8 2.86464 -0.00005 0.00027 0.00001 0.00027 2.86491 R9 2.07454 0.00001 -0.00019 0.00015 -0.00004 2.07450 R10 2.79002 -0.00014 0.00058 -0.00046 0.00012 2.79014 R11 2.05628 -0.00001 0.00026 -0.00012 0.00014 2.05643 R12 2.29773 0.00021 -0.00039 0.00032 -0.00007 2.29767 R13 2.59428 -0.00021 0.00017 -0.00042 -0.00025 2.59403 R14 2.72347 0.00006 -0.00010 0.00016 0.00006 2.72353 R15 2.86894 -0.00001 -0.00011 0.00009 -0.00001 2.86892 R16 2.06922 -0.00003 0.00013 -0.00012 0.00001 2.06923 R17 2.06931 0.00001 -0.00004 0.00008 0.00004 2.06935 R18 2.06990 -0.00001 0.00002 -0.00002 0.00000 2.06991 R19 2.06935 -0.00001 -0.00000 0.00001 0.00000 2.06936 R20 2.07064 0.00001 -0.00008 0.00011 0.00003 2.07067 R21 2.64810 -0.00004 -0.00002 -0.00005 -0.00007 2.64803 R22 2.63999 -0.00000 0.00009 -0.00007 0.00002 2.64001 R23 2.63141 0.00003 -0.00006 0.00006 0.00001 2.63142 R24 2.05617 0.00000 0.00016 -0.00010 0.00006 2.05623 R25 2.64073 0.00000 -0.00005 -0.00003 -0.00007 2.64066 R26 2.05423 -0.00000 -0.00000 0.00001 0.00001 2.05425 R27 2.63412 0.00004 -0.00002 0.00003 0.00000 2.63412 R28 2.05386 -0.00001 0.00002 -0.00001 0.00001 2.05388 R29 2.64027 -0.00001 -0.00010 0.00003 -0.00007 2.64020 R30 2.05454 -0.00001 0.00001 -0.00001 0.00001 2.05454 R31 2.04976 0.00001 0.00009 -0.00011 -0.00002 2.04974 R32 2.64946 -0.00003 0.00005 -0.00010 -0.00005 2.64941 R33 2.64852 0.00005 0.00003 0.00004 0.00007 2.64859 R34 2.63398 0.00002 -0.00005 0.00002 -0.00003 2.63395 R35 2.05135 0.00001 -0.00002 0.00004 0.00002 2.05137 R36 2.63752 0.00003 -0.00001 -0.00000 -0.00001 2.63751 R37 2.05295 -0.00000 0.00001 0.00000 0.00001 2.05296 R38 2.63697 0.00001 -0.00015 0.00006 -0.00010 2.63687 R39 2.05354 -0.00001 0.00002 -0.00001 0.00001 2.05354 R40 2.63982 0.00001 -0.00008 0.00004 -0.00004 2.63977 R41 2.05413 -0.00000 0.00003 -0.00000 0.00002 2.05415 R42 2.05038 0.00002 -0.00002 0.00001 -0.00001 2.05037 R43 2.65512 -0.00010 -0.00001 -0.00017 -0.00018 2.65494 R44 2.65582 -0.00002 -0.00036 0.00016 -0.00020 2.65562 R45 2.64178 0.00003 -0.00011 0.00005 -0.00006 2.64172 R46 2.04644 -0.00000 0.00022 -0.00016 0.00006 2.04650 R47 2.63447 0.00002 0.00015 -0.00011 0.00004 2.63451 R48 2.05470 -0.00000 0.00005 -0.00002 0.00004 2.05474 R49 2.63819 -0.00001 -0.00007 -0.00002 -0.00009 2.63810 R50 2.05415 -0.00000 -0.00001 0.00002 0.00001 2.05415 R51 2.63502 0.00010 0.00002 0.00012 0.00014 2.63516 R52 2.05443 -0.00001 0.00003 -0.00002 0.00001 2.05444 R53 2.05271 -0.00001 0.00019 -0.00020 -0.00002 2.05269 R54 2.65140 -0.00003 0.00006 -0.00014 -0.00008 2.65133 R55 2.65841 -0.00001 -0.00017 0.00001 -0.00016 2.65825 R56 2.63934 0.00007 0.00004 0.00002 0.00006 2.63940 R57 2.04831 -0.00003 0.00002 0.00005 0.00007 2.04838 R58 2.63416 -0.00002 -0.00017 0.00006 -0.00010 2.63405 R59 2.05350 -0.00000 -0.00001 0.00002 0.00001 2.05351 R60 2.64009 0.00002 0.00023 -0.00015 0.00008 2.64017 R61 2.05373 -0.00001 0.00006 -0.00006 0.00001 2.05374 R62 2.63381 0.00005 -0.00031 0.00023 -0.00008 2.63373 R63 2.05365 0.00000 -0.00006 0.00006 0.00000 2.05365 R64 2.05107 -0.00005 0.00036 -0.00029 0.00007 2.05114 A1 1.25715 0.00004 0.00063 -0.00011 0.00050 1.25766 A2 2.09533 0.00001 0.00355 -0.00066 0.00289 2.09822 A3 1.55673 0.00008 -0.00068 0.00046 -0.00027 1.55646 A4 2.19836 0.00001 -0.00264 0.00057 -0.00206 2.19630 A5 1.65815 -0.00001 0.00039 -0.00033 0.00002 1.65817 A6 2.81177 0.00012 -0.00006 0.00039 0.00040 2.81218 A7 1.61339 -0.00005 0.00068 -0.00024 0.00047 1.61386 A8 1.68136 -0.00007 -0.00040 -0.00029 -0.00073 1.68064 A9 1.96332 -0.00003 -0.00048 -0.00009 -0.00057 1.96274 A10 1.69482 0.00001 -0.00053 0.00049 -0.00000 1.69481 A11 1.82298 -0.00001 -0.00037 0.00010 -0.00025 1.82273 A12 1.74889 -0.00007 -0.00017 -0.00063 -0.00080 1.74808 A13 1.94263 0.00008 0.00014 0.00066 0.00080 1.94344 A14 1.84989 0.00002 0.00034 0.00036 0.00070 1.85059 A15 2.12404 -0.00001 -0.00019 -0.00000 -0.00020 2.12384 A16 1.90154 -0.00001 0.00053 -0.00053 0.00001 1.90156 A17 1.87807 -0.00000 -0.00053 0.00018 -0.00035 1.87772 A18 1.44885 0.00005 0.00029 0.00063 0.00093 1.44978 A19 2.02479 0.00006 0.00090 0.00096 0.00187 2.02666 A20 1.92734 -0.00008 -0.00081 -0.00076 -0.00157 1.92577 A21 2.10357 -0.00005 0.00052 -0.00013 0.00040 2.10397 A22 1.97722 -0.00005 -0.00112 -0.00042 -0.00154 1.97568 A23 1.93325 0.00006 0.00014 -0.00014 -0.00000 1.93325 A24 2.22697 -0.00007 -0.00059 0.00004 -0.00055 2.22642 A25 1.92537 -0.00003 0.00084 -0.00073 0.00011 1.92549 A26 2.12912 0.00010 -0.00039 0.00076 0.00037 2.12949 A27 2.01484 0.00004 -0.00054 0.00050 -0.00004 2.01479 A28 1.87780 -0.00001 0.00028 -0.00020 0.00008 1.87789 A29 1.90251 0.00000 -0.00014 0.00009 -0.00005 1.90246 A30 1.90292 -0.00002 0.00042 -0.00052 -0.00010 1.90282 A31 1.95088 0.00001 -0.00018 0.00025 0.00008 1.95096 A32 1.95330 0.00002 -0.00010 0.00014 0.00004 1.95333 A33 1.87569 -0.00000 -0.00027 0.00022 -0.00005 1.87563 A34 1.93721 0.00003 -0.00004 0.00014 0.00010 1.93731 A35 1.93696 -0.00001 0.00017 -0.00017 -0.00000 1.93696 A36 1.91933 -0.00000 -0.00026 0.00016 -0.00009 1.91924 A37 1.89007 -0.00000 0.00001 -0.00005 -0.00003 1.89004 A38 1.88851 -0.00001 0.00001 0.00000 0.00002 1.88853 A39 1.89035 0.00000 0.00011 -0.00010 0.00001 1.89036 A40 2.07537 -0.00002 -0.00005 -0.00008 -0.00013 2.07524 A41 2.13076 -0.00001 0.00009 0.00014 0.00023 2.13099 A42 2.07473 0.00003 -0.00005 -0.00002 -0.00008 2.07465 A43 2.10691 -0.00001 -0.00000 0.00007 0.00007 2.10698 A44 2.08750 0.00001 0.00008 -0.00008 -0.00000 2.08750 A45 2.08873 0.00000 -0.00007 0.00001 -0.00006 2.08867 A46 2.09675 -0.00001 0.00001 -0.00003 -0.00002 2.09672 A47 2.08979 0.00000 -0.00006 0.00007 0.00001 2.08981 A48 2.09665 0.00001 0.00005 -0.00004 0.00001 2.09665 A49 2.08478 -0.00000 0.00004 -0.00006 -0.00002 2.08476 A50 2.09822 0.00000 -0.00004 0.00003 -0.00001 2.09820 A51 2.10018 0.00000 0.00000 0.00003 0.00003 2.10021 A52 2.10087 0.00000 -0.00005 0.00007 0.00002 2.10089 A53 2.09570 0.00000 0.00008 -0.00008 -0.00000 2.09569 A54 2.08661 -0.00000 -0.00003 0.00001 -0.00001 2.08659 A55 2.10217 -0.00002 0.00005 -0.00002 0.00003 2.10220 A56 2.08286 0.00001 -0.00000 -0.00000 -0.00001 2.08286 A57 2.09811 0.00001 -0.00005 0.00002 -0.00003 2.09808 A58 2.04941 0.00006 0.00106 -0.00039 0.00067 2.05008 A59 2.15200 -0.00006 -0.00088 0.00048 -0.00040 2.15160 A60 2.08176 -0.00001 -0.00018 -0.00009 -0.00028 2.08149 A61 2.09990 0.00001 0.00013 0.00008 0.00021 2.10011 A62 2.09549 0.00001 0.00028 -0.00008 0.00020 2.09569 A63 2.08772 -0.00002 -0.00040 -0.00000 -0.00041 2.08731 A64 2.09910 0.00001 -0.00004 0.00004 -0.00001 2.09909 A65 2.08615 -0.00002 0.00004 -0.00011 -0.00007 2.08608 A66 2.09791 0.00001 0.00001 0.00007 0.00008 2.09799 A67 2.08880 -0.00002 -0.00004 -0.00009 -0.00013 2.08868 A68 2.09732 0.00001 0.00011 -0.00002 0.00009 2.09741 A69 2.09706 0.00001 -0.00007 0.00010 0.00004 2.09710 A70 2.09941 0.00000 0.00009 0.00001 0.00010 2.09951 A71 2.09801 0.00001 -0.00013 0.00011 -0.00002 2.09799 A72 2.08575 -0.00002 0.00005 -0.00012 -0.00008 2.08567 A73 2.09736 0.00000 0.00004 0.00006 0.00010 2.09745 A74 2.10263 0.00001 0.00002 0.00006 0.00008 2.10272 A75 2.08309 -0.00001 -0.00005 -0.00013 -0.00018 2.08291 A76 2.15379 -0.00003 0.00115 -0.00079 0.00036 2.15415 A77 2.07525 -0.00002 -0.00164 0.00105 -0.00059 2.07466 A78 2.05356 0.00005 0.00050 -0.00025 0.00025 2.05381 A79 2.11257 0.00001 -0.00059 0.00040 -0.00019 2.11238 A80 2.08596 -0.00004 0.00032 -0.00032 0.00000 2.08596 A81 2.08463 0.00003 0.00028 -0.00009 0.00019 2.08482 A82 2.10157 -0.00002 0.00031 -0.00024 0.00007 2.10164 A83 2.08502 0.00004 -0.00042 0.00043 0.00001 2.08504 A84 2.09659 -0.00003 0.00011 -0.00019 -0.00008 2.09651 A85 2.08252 0.00002 -0.00002 0.00006 0.00004 2.08256 A86 2.10104 -0.00003 0.00004 -0.00018 -0.00014 2.10089 A87 2.09963 0.00002 -0.00002 0.00013 0.00010 2.09973 A88 2.09670 -0.00003 -0.00017 0.00006 -0.00011 2.09660 A89 2.09755 -0.00000 0.00028 -0.00020 0.00007 2.09762 A90 2.08892 0.00003 -0.00011 0.00014 0.00003 2.08895 A91 2.11944 -0.00003 -0.00004 -0.00003 -0.00007 2.11937 A92 2.09383 0.00000 -0.00005 0.00010 0.00006 2.09389 A93 2.06989 0.00003 0.00009 -0.00008 0.00001 2.06990 A94 2.10457 0.00021 -0.00053 0.00012 -0.00039 2.10417 A95 2.10709 -0.00023 0.00055 -0.00018 0.00038 2.10747 A96 2.07093 0.00002 -0.00006 0.00008 0.00003 2.07096 A97 2.10489 -0.00002 -0.00002 -0.00002 -0.00004 2.10484 A98 2.09541 0.00004 0.00020 -0.00004 0.00016 2.09556 A99 2.08289 -0.00002 -0.00019 0.00007 -0.00012 2.08278 A100 2.09884 0.00002 -0.00003 0.00005 0.00002 2.09887 A101 2.08596 -0.00003 -0.00000 -0.00010 -0.00010 2.08586 A102 2.09835 0.00001 0.00003 0.00004 0.00007 2.09843 A103 2.08776 -0.00002 0.00002 -0.00006 -0.00003 2.08772 A104 2.09803 0.00003 -0.00011 0.00020 0.00008 2.09811 A105 2.09737 -0.00002 0.00008 -0.00013 -0.00005 2.09732 A106 2.09930 0.00001 -0.00009 0.00006 -0.00003 2.09927 A107 2.09741 -0.00002 0.00021 -0.00020 0.00001 2.09741 A108 2.08632 0.00002 -0.00012 0.00015 0.00003 2.08635 A109 2.10377 -0.00001 0.00016 -0.00011 0.00005 2.10382 A110 2.09784 0.00001 -0.00012 0.00017 0.00005 2.09788 A111 2.08150 0.00000 -0.00005 -0.00005 -0.00010 2.08140 D1 0.06798 0.00001 -0.00252 0.00005 -0.00246 0.06552 D2 1.55699 0.00001 -0.00302 -0.00018 -0.00321 1.55378 D3 -3.03576 -0.00002 -0.00366 -0.00029 -0.00405 -3.03981 D4 -1.32185 0.00005 -0.00512 0.00070 -0.00443 -1.32628 D5 -0.06382 0.00000 0.00238 -0.00002 0.00235 -0.06147 D6 2.04169 -0.00002 0.00326 0.00030 0.00354 2.04523 D7 -2.02373 0.00004 0.00348 0.00023 0.00370 -2.02003 D8 -2.15834 -0.00001 -0.00120 0.00056 -0.00064 -2.15898 D9 -0.05283 -0.00003 -0.00031 0.00087 0.00055 -0.05228 D10 2.16494 0.00003 -0.00009 0.00080 0.00071 2.16564 D11 0.05327 -0.00003 -0.00154 -0.00091 -0.00244 0.05083 D12 2.15878 -0.00005 -0.00066 -0.00060 -0.00124 2.15754 D13 -1.90664 0.00001 -0.00044 -0.00066 -0.00108 -1.90773 D14 2.15552 0.00003 -0.00082 0.00070 -0.00012 2.15540 D15 -2.02215 0.00001 0.00006 0.00101 0.00107 -2.02108 D16 0.19561 0.00007 0.00028 0.00095 0.00123 0.19684 D17 0.25839 0.00001 0.00173 -0.00061 0.00110 0.25949 D18 -2.87795 0.00002 0.00231 -0.00017 0.00211 -2.87584 D19 1.51701 0.00004 0.00231 -0.00086 0.00142 1.51842 D20 -1.61934 0.00005 0.00289 -0.00043 0.00243 -1.61690 D21 -1.36031 -0.00005 0.00227 -0.00088 0.00144 -1.35887 D22 1.78654 -0.00004 0.00285 -0.00045 0.00245 1.78899 D23 -3.11277 -0.00002 0.00313 -0.00127 0.00187 -3.11090 D24 0.03407 -0.00001 0.00372 -0.00084 0.00288 0.03695 D25 0.30826 -0.00001 -0.00581 -0.00011 -0.00592 0.30234 D26 -2.87117 -0.00001 -0.00532 -0.00000 -0.00532 -2.87649 D27 0.19690 0.00002 -0.00211 0.00074 -0.00139 0.19551 D28 -2.98253 0.00002 -0.00162 0.00085 -0.00079 -2.98332 D29 2.40540 0.00001 -0.00235 -0.00073 -0.00308 2.40232 D30 -0.77403 0.00000 -0.00186 -0.00062 -0.00248 -0.77651 D31 -1.89363 -0.00004 -0.00301 -0.00079 -0.00380 -1.89743 D32 1.21013 -0.00004 -0.00253 -0.00068 -0.00320 1.20693 D33 -1.12816 -0.00004 0.00333 -0.00120 0.00212 -1.12604 D34 1.97564 -0.00001 0.00333 -0.00068 0.00265 1.97829 D35 -2.34076 -0.00004 0.00145 -0.00076 0.00067 -2.34009 D36 0.76304 -0.00002 0.00146 -0.00024 0.00120 0.76423 D37 2.25923 -0.00001 0.00079 -0.00029 0.00050 2.25973 D38 -0.92015 0.00002 0.00079 0.00023 0.00103 -0.91913 D39 0.51562 0.00007 0.00155 -0.00017 0.00141 0.51703 D40 -2.66377 0.00010 0.00156 0.00035 0.00194 -2.66182 D41 -0.09339 0.00001 0.00353 0.00000 0.00351 -0.08988 D42 -2.36292 0.00002 0.00379 0.00005 0.00383 -2.35909 D43 1.88329 -0.00003 0.00415 -0.00071 0.00343 1.88673 D44 0.07070 0.00001 -0.00262 0.00004 -0.00257 0.06812 D45 -1.95644 -0.00008 -0.00394 -0.00145 -0.00538 -1.96182 D46 1.97789 -0.00006 -0.00340 -0.00054 -0.00392 1.97396 D47 2.21795 0.00004 -0.00270 0.00037 -0.00232 2.21563 D48 0.19081 -0.00005 -0.00401 -0.00111 -0.00513 0.18569 D49 -2.15804 -0.00002 -0.00347 -0.00020 -0.00367 -2.16171 D50 -1.86596 0.00002 -0.00309 0.00009 -0.00300 -1.86896 D51 2.39009 -0.00007 -0.00441 -0.00140 -0.00581 2.38428 D52 0.04123 -0.00004 -0.00387 -0.00048 -0.00435 0.03688 D53 -3.06433 -0.00003 0.00484 0.00020 0.00503 -3.05930 D54 0.00309 -0.00002 0.00468 0.00076 0.00544 0.00853 D55 1.16519 0.00001 0.00509 0.00048 0.00558 1.17077 D56 -2.05058 0.00002 0.00494 0.00105 0.00599 -2.04459 D57 -1.04464 0.00003 0.00501 0.00108 0.00609 -1.03854 D58 2.02278 0.00005 0.00485 0.00165 0.00650 2.02929 D59 -1.33430 -0.00001 0.00371 -0.00128 0.00243 -1.33187 D60 1.74454 -0.00000 0.00124 -0.00002 0.00121 1.74575 D61 0.36748 0.00006 0.00499 0.00010 0.00510 0.37258 D62 -2.83687 0.00007 0.00252 0.00135 0.00388 -2.83299 D63 2.73408 -0.00000 0.00394 -0.00091 0.00304 2.73711 D64 -0.47028 0.00000 0.00147 0.00035 0.00182 -0.46845 D65 -3.04528 0.00004 -0.00041 0.00103 0.00063 -3.04466 D66 0.03768 0.00004 -0.00272 0.00218 -0.00055 0.03714 D67 -3.13811 0.00001 0.00099 0.00040 0.00138 -3.13673 D68 -1.01948 0.00002 0.00086 0.00063 0.00149 -1.01799 D69 1.02330 0.00001 0.00069 0.00065 0.00134 1.02464 D70 -1.06350 0.00001 -0.00075 0.00048 -0.00027 -1.06377 D71 1.03925 0.00001 -0.00065 0.00040 -0.00025 1.03900 D72 3.13053 0.00000 -0.00057 0.00028 -0.00029 3.13023 D73 3.13156 0.00000 -0.00066 0.00035 -0.00030 3.13126 D74 -1.04887 0.00001 -0.00055 0.00027 -0.00028 -1.04915 D75 1.04241 -0.00000 -0.00048 0.00015 -0.00033 1.04208 D76 1.02655 -0.00001 -0.00012 -0.00020 -0.00031 1.02623 D77 3.12930 -0.00001 -0.00001 -0.00028 -0.00029 3.12900 D78 -1.06261 -0.00002 0.00006 -0.00040 -0.00034 -1.06294 D79 3.08852 0.00001 0.00031 0.00036 0.00066 3.08918 D80 -0.06187 0.00000 0.00062 0.00009 0.00072 -0.06115 D81 0.01869 -0.00001 0.00046 -0.00020 0.00025 0.01894 D82 -3.13170 -0.00001 0.00077 -0.00046 0.00031 -3.13139 D83 -3.08631 -0.00000 -0.00019 -0.00027 -0.00046 -3.08677 D84 0.04526 -0.00001 -0.00053 -0.00045 -0.00097 0.04428 D85 -0.01887 0.00001 -0.00034 0.00029 -0.00005 -0.01891 D86 3.11270 -0.00000 -0.00068 0.00012 -0.00057 3.11214 D87 -0.00755 -0.00000 -0.00027 0.00000 -0.00027 -0.00782 D88 3.13354 0.00000 -0.00011 0.00009 -0.00002 3.13351 D89 -3.14034 0.00000 -0.00058 0.00026 -0.00032 -3.14066 D90 0.00074 0.00001 -0.00042 0.00035 -0.00008 0.00067 D91 -0.00362 0.00001 -0.00004 0.00011 0.00007 -0.00354 D92 -3.14094 0.00000 0.00003 0.00010 0.00012 -3.14081 D93 3.13848 0.00000 -0.00020 0.00002 -0.00017 3.13831 D94 0.00116 -0.00000 -0.00014 0.00001 -0.00012 0.00104 D95 0.00339 -0.00000 0.00015 -0.00001 0.00013 0.00353 D96 -3.13363 -0.00000 0.00036 -0.00013 0.00024 -3.13339 D97 3.14071 0.00000 0.00009 -0.00000 0.00008 3.14079 D98 0.00369 0.00000 0.00030 -0.00012 0.00018 0.00387 D99 0.00801 -0.00001 0.00005 -0.00019 -0.00014 0.00787 D100 -3.12347 0.00000 0.00039 -0.00001 0.00038 -3.12309 D101 -3.13813 -0.00001 -0.00017 -0.00008 -0.00025 -3.13838 D102 0.01357 0.00000 0.00017 0.00010 0.00027 0.01385 D103 3.14096 0.00003 -0.00008 0.00103 0.00095 -3.14128 D104 -0.01408 0.00002 0.00028 0.00088 0.00117 -0.01291 D105 -0.00566 0.00002 -0.00063 0.00061 -0.00002 -0.00569 D106 3.12248 0.00001 -0.00027 0.00046 0.00019 3.12268 D107 -3.13747 -0.00003 0.00040 -0.00110 -0.00069 -3.13816 D108 -0.01136 -0.00003 0.00148 -0.00191 -0.00043 -0.01179 D109 0.00947 -0.00001 0.00100 -0.00066 0.00034 0.00981 D110 3.13557 -0.00002 0.00208 -0.00147 0.00060 3.13617 D111 -0.00061 -0.00000 -0.00033 0.00002 -0.00031 -0.00091 D112 3.13403 -0.00001 0.00032 -0.00041 -0.00009 3.13393 D113 -3.12881 0.00000 -0.00070 0.00017 -0.00053 -3.12934 D114 0.00582 -0.00000 -0.00006 -0.00026 -0.00031 0.00551 D115 0.00310 -0.00001 0.00094 -0.00062 0.00032 0.00342 D116 -3.13993 0.00001 0.00061 -0.00002 0.00058 -3.13935 D117 -3.13148 -0.00000 0.00029 -0.00018 0.00011 -3.13138 D118 0.00867 0.00001 -0.00004 0.00041 0.00037 0.00904 D119 0.00072 0.00001 -0.00058 0.00057 -0.00000 0.00072 D120 -3.13478 0.00001 -0.00074 0.00068 -0.00006 -3.13484 D121 -3.13943 -0.00001 -0.00025 -0.00002 -0.00027 -3.13970 D122 0.00825 -0.00001 -0.00041 0.00009 -0.00032 0.00793 D123 -0.00705 0.00000 -0.00040 0.00007 -0.00033 -0.00738 D124 -3.13333 0.00001 -0.00146 0.00087 -0.00059 -3.13392 D125 3.12849 0.00000 -0.00023 -0.00004 -0.00028 3.12822 D126 0.00222 0.00000 -0.00130 0.00076 -0.00054 0.00168 D127 3.10921 -0.00000 0.00069 0.00012 0.00081 3.11002 D128 -0.03979 -0.00001 0.00204 -0.00066 0.00138 -0.03841 D129 0.00501 -0.00000 0.00025 -0.00001 0.00024 0.00524 D130 3.13920 -0.00000 0.00160 -0.00080 0.00080 3.14000 D131 -3.10971 0.00000 -0.00052 -0.00005 -0.00058 -3.11029 D132 0.03993 0.00001 -0.00103 0.00033 -0.00070 0.03923 D133 -0.00378 0.00000 -0.00005 0.00004 -0.00001 -0.00379 D134 -3.13732 0.00000 -0.00056 0.00042 -0.00014 -3.13746 D135 -0.00284 -0.00000 -0.00026 -0.00002 -0.00027 -0.00312 D136 3.13637 -0.00001 0.00043 -0.00055 -0.00012 3.13625 D137 -3.13704 0.00000 -0.00161 0.00077 -0.00084 -3.13788 D138 0.00217 -0.00001 -0.00092 0.00024 -0.00068 0.00149 D139 -0.00073 0.00000 0.00006 0.00002 0.00008 -0.00065 D140 3.13916 -0.00000 0.00020 -0.00012 0.00007 3.13924 D141 -3.13992 0.00001 -0.00064 0.00055 -0.00008 -3.14000 D142 -0.00003 0.00001 -0.00050 0.00041 -0.00008 -0.00012 D143 0.00195 -0.00000 0.00014 0.00001 0.00015 0.00210 D144 3.13922 0.00001 -0.00009 0.00021 0.00012 3.13933 D145 -3.13793 0.00000 0.00000 0.00015 0.00015 -3.13778 D146 -0.00067 0.00001 -0.00023 0.00035 0.00012 -0.00055 D147 0.00035 -0.00000 -0.00015 -0.00004 -0.00018 0.00017 D148 3.13400 -0.00000 0.00035 -0.00041 -0.00006 3.13394 D149 -3.13694 -0.00001 0.00009 -0.00024 -0.00015 -3.13709 D150 -0.00329 -0.00001 0.00059 -0.00061 -0.00002 -0.00331 D151 3.10767 0.00003 0.00020 0.00058 0.00077 3.10844 D152 -0.03507 0.00006 0.00046 0.00091 0.00137 -0.03370 D153 0.00310 0.00001 0.00017 0.00008 0.00025 0.00335 D154 -3.13964 0.00004 0.00043 0.00041 0.00084 -3.13880 D155 -3.14071 -0.00004 -0.00015 -0.00052 -0.00067 -3.14138 D156 -0.01261 -0.00000 -0.00148 0.00051 -0.00098 -0.01359 D157 -0.03619 -0.00001 -0.00016 -0.00001 -0.00017 -0.03636 D158 3.09191 0.00002 -0.00149 0.00102 -0.00047 3.09143 D159 0.02573 0.00001 -0.00020 0.00019 -0.00000 0.02573 D160 -3.12471 -0.00001 0.00056 -0.00053 0.00003 -3.12468 D161 -3.11472 -0.00002 -0.00046 -0.00013 -0.00059 -3.11531 D162 0.01802 -0.00003 0.00030 -0.00085 -0.00056 0.01746 D163 -0.02155 -0.00002 0.00020 -0.00053 -0.00033 -0.02188 D164 3.12872 -0.00003 0.00145 -0.00138 0.00007 3.12879 D165 3.12896 -0.00001 -0.00056 0.00020 -0.00036 3.12859 D166 -0.00396 -0.00002 0.00069 -0.00065 0.00004 -0.00392 D167 -0.01151 0.00002 -0.00019 0.00060 0.00041 -0.01110 D168 -3.13334 -0.00001 0.00010 -0.00023 -0.00013 -3.13347 D169 3.12140 0.00003 -0.00144 0.00145 0.00002 3.12142 D170 -0.00042 -0.00000 -0.00115 0.00062 -0.00053 -0.00095 D171 0.04072 -0.00000 0.00017 -0.00033 -0.00017 0.04055 D172 -3.08750 -0.00004 0.00149 -0.00135 0.00014 -3.08737 D173 -3.12051 0.00003 -0.00011 0.00049 0.00038 -3.12013 D174 0.03445 -0.00001 0.00121 -0.00053 0.00068 0.03513 Item Value Threshold Converged? Maximum Force 0.000501 0.000450 NO RMS Force 0.000049 0.000300 YES Maximum Displacement 0.013255 0.001800 NO RMS Displacement 0.003389 0.001200 NO Predicted change in Energy=-3.815736D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.766513 0.299963 -0.252249 2 8 0 0.184940 1.546232 -0.841056 3 6 0 1.304908 0.872343 -1.493496 4 6 0 0.999153 -0.570015 -1.128385 5 6 0 1.881940 -1.314576 -0.208433 6 8 0 2.660069 -0.856114 0.605614 7 8 0 1.661107 -2.664469 -0.323911 8 6 0 2.376608 -3.491376 0.614935 9 6 0 2.010279 -4.936105 0.326143 10 1 0 0.935238 -5.101775 0.455078 11 1 0 2.279983 -5.211608 -0.698799 12 1 0 2.544112 -5.601985 1.013385 13 1 0 3.450962 -3.313822 0.499885 14 1 0 2.101755 -3.195622 1.632837 15 1 0 0.732626 -1.182417 -1.987534 16 6 0 2.626179 1.522247 -1.132573 17 6 0 3.797441 1.064078 -1.750478 18 6 0 5.022502 1.674432 -1.494131 19 6 0 5.094986 2.762296 -0.620080 20 6 0 3.931691 3.231831 -0.012388 21 6 0 2.703041 2.618736 -0.270304 22 1 0 1.796920 2.996950 0.190586 23 1 0 3.975189 4.082361 0.663444 24 1 0 6.050335 3.240184 -0.419566 25 1 0 5.922324 1.301119 -1.976479 26 1 0 3.749787 0.216940 -2.431706 27 1 0 1.152846 1.006933 -2.572328 28 6 0 -0.462700 -0.382846 1.433815 29 6 0 0.346432 0.367148 2.298937 30 6 0 0.615431 -0.092994 3.586830 31 6 0 0.080432 -1.304587 4.027084 32 6 0 -0.723141 -2.057044 3.169683 33 6 0 -0.991865 -1.602944 1.876264 34 1 0 -1.624524 -2.196899 1.224957 35 1 0 -1.149425 -2.998833 3.505697 36 1 0 0.289466 -1.660833 5.032214 37 1 0 1.249922 0.495201 4.243844 38 1 0 0.777536 1.305396 1.963920 39 6 0 -2.072389 1.582245 0.274006 40 6 0 -2.110538 2.896200 -0.221887 41 6 0 -3.114834 3.785792 0.170848 42 6 0 -4.105523 3.381860 1.064689 43 6 0 -4.085576 2.078345 1.564017 44 6 0 -3.081443 1.193858 1.171678 45 1 0 -3.085690 0.187742 1.581098 46 1 0 -4.850031 1.749150 2.263416 47 1 0 -4.884862 4.074834 1.371295 48 1 0 -3.117035 4.798501 -0.224987 49 1 0 -1.346668 3.227530 -0.914364 50 6 0 -1.896675 -0.778133 -1.262416 51 6 0 -3.011713 -0.229669 -1.913839 52 6 0 -3.838423 -1.030923 -2.704624 53 6 0 -3.581679 -2.395088 -2.831285 54 6 0 -2.476511 -2.952745 -2.183545 55 6 0 -1.626888 -2.149037 -1.425507 56 1 0 -0.745149 -2.589796 -0.971204 57 1 0 -2.263563 -4.013840 -2.282269 58 1 0 -4.232332 -3.020087 -3.437206 59 1 0 -4.688259 -0.584538 -3.213912 60 1 0 -3.239416 0.824607 -1.806097 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1485503 0.1147343 0.0960660 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3637.6853222762 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.50D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93710/Gau-95540.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000531 -0.000106 -0.000008 Ang= 0.06 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. SCF Done: E(RB3LYP) = -1688.33659461 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T 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 15 0.000506536 0.000284307 0.000148327 2 8 0.000250201 -0.000128284 0.000022116 3 6 -0.000079020 -0.000049789 0.000215586 4 6 -0.000432198 -0.000116488 -0.000342981 5 6 -0.000015939 0.000270258 -0.000200224 6 8 0.000053467 -0.000189531 0.000125812 7 8 -0.000023025 0.000018679 0.000237676 8 6 0.000081037 -0.000108292 -0.000051660 9 6 -0.000029503 0.000023465 0.000016097 10 1 0.000011252 -0.000005906 -0.000007611 11 1 -0.000004926 -0.000010834 0.000005097 12 1 0.000002878 0.000005848 -0.000002468 13 1 -0.000033157 0.000018745 -0.000015656 14 1 -0.000020528 0.000022160 0.000008663 15 1 -0.000067492 0.000032917 0.000045809 16 6 -0.000037356 0.000058550 -0.000016811 17 6 -0.000008859 0.000061981 -0.000066550 18 6 0.000030427 -0.000028498 0.000004816 19 6 0.000038007 -0.000025953 0.000021500 20 6 -0.000046101 0.000007731 0.000012018 21 6 -0.000017881 -0.000000394 -0.000063218 22 1 -0.000024930 0.000008918 0.000000116 23 1 0.000004833 0.000002639 -0.000008704 24 1 -0.000005882 0.000008366 -0.000005576 25 1 -0.000005493 0.000007223 0.000000402 26 1 -0.000004740 -0.000012959 -0.000002880 27 1 0.000041378 0.000014299 -0.000022366 28 6 -0.000058001 -0.000107590 0.000017351 29 6 -0.000012704 0.000058334 0.000024777 30 6 -0.000031651 -0.000024455 -0.000000865 31 6 0.000015589 -0.000053406 -0.000020111 32 6 0.000006143 -0.000008370 -0.000043061 33 6 0.000035515 0.000017898 -0.000019544 34 1 -0.000067219 0.000004877 -0.000002828 35 1 0.000006416 0.000013221 0.000005911 36 1 -0.000003445 0.000006349 0.000011509 37 1 0.000013769 0.000010063 0.000005336 38 1 -0.000005835 0.000013839 0.000013026 39 6 0.000055893 -0.000124227 -0.000077901 40 6 0.000026880 0.000002154 -0.000040876 41 6 -0.000020210 0.000060689 0.000077475 42 6 -0.000001780 -0.000000758 -0.000001062 43 6 -0.000044527 -0.000030871 -0.000025666 44 6 -0.000020382 -0.000002342 -0.000049047 45 1 0.000009261 -0.000012218 0.000007343 46 1 -0.000000590 0.000023987 0.000013637 47 1 0.000004984 -0.000001226 0.000013764 48 1 -0.000029997 -0.000013496 -0.000015988 49 1 -0.000026088 -0.000031342 -0.000035362 50 6 -0.000134137 0.000104610 0.000140234 51 6 -0.000071648 -0.000061035 -0.000036100 52 6 0.000033111 0.000046652 -0.000000800 53 6 0.000032802 0.000030607 -0.000018143 54 6 0.000006356 0.000083701 -0.000025218 55 6 0.000152169 -0.000218112 0.000081466 56 1 -0.000061649 0.000048671 -0.000003356 57 1 0.000001004 0.000020903 -0.000004098 58 1 -0.000028719 -0.000034396 -0.000033463 59 1 -0.000007464 -0.000010761 -0.000000768 60 1 0.000063167 0.000018890 -0.000014901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506536 RMS 0.000086482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000393114 RMS 0.000045522 Search for a local minimum. Step number 20 out of a maximum of 359 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 14 15 16 17 18 19 20 DE= -4.61D-06 DEPred=-3.82D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-02 DXNew= 5.0454D+00 8.4530D-02 Trust test= 1.21D+00 RLast= 2.82D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 1 0 Eigenvalues --- 0.00150 0.00302 0.00311 0.00486 0.00644 Eigenvalues --- 0.00686 0.00876 0.01387 0.01448 0.01603 Eigenvalues --- 0.01654 0.01923 0.02035 0.02202 0.02254 Eigenvalues --- 0.02475 0.02621 0.02773 0.02799 0.02826 Eigenvalues --- 0.02834 0.02840 0.02841 0.02842 0.02843 Eigenvalues --- 0.02849 0.02850 0.02853 0.02856 0.02857 Eigenvalues --- 0.02858 0.02858 0.02860 0.02864 0.02865 Eigenvalues --- 0.02866 0.02868 0.02870 0.02871 0.02872 Eigenvalues --- 0.02873 0.02877 0.02877 0.02879 0.02909 Eigenvalues --- 0.02973 0.03298 0.03384 0.03851 0.04556 Eigenvalues --- 0.04942 0.05265 0.05491 0.05543 0.05608 Eigenvalues --- 0.05821 0.06059 0.06696 0.08335 0.09103 Eigenvalues --- 0.10290 0.11351 0.13245 0.13676 0.15541 Eigenvalues --- 0.15924 0.15945 0.15980 0.15991 0.15994 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16003 0.16004 0.16015 0.16029 0.16061 Eigenvalues --- 0.16087 0.16094 0.16580 0.17738 0.19518 Eigenvalues --- 0.20160 0.21906 0.21944 0.21992 0.21995 Eigenvalues --- 0.21999 0.22007 0.22017 0.22027 0.22055 Eigenvalues --- 0.22142 0.22606 0.22756 0.23315 0.23498 Eigenvalues --- 0.23701 0.23964 0.24224 0.25115 0.25912 Eigenvalues --- 0.26286 0.26846 0.27378 0.28749 0.29043 Eigenvalues --- 0.29472 0.31192 0.31696 0.31767 0.32023 Eigenvalues --- 0.32035 0.32095 0.32111 0.32164 0.32627 Eigenvalues --- 0.33008 0.33106 0.33133 0.33179 0.33203 Eigenvalues --- 0.33238 0.33245 0.33257 0.33266 0.33278 Eigenvalues --- 0.33294 0.33304 0.33306 0.33314 0.33481 Eigenvalues --- 0.33554 0.33645 0.34205 0.34416 0.34615 Eigenvalues --- 0.37907 0.39309 0.42908 0.50320 0.50433 Eigenvalues --- 0.50505 0.50628 0.50690 0.50961 0.51114 Eigenvalues --- 0.51452 0.52737 0.54855 0.55920 0.56193 Eigenvalues --- 0.56366 0.56414 0.56519 0.56613 0.56648 Eigenvalues --- 0.56734 0.56762 0.56798 0.56913 0.56950 Eigenvalues --- 0.57003 0.57100 0.58194 1.01506 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-5.71077799D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.63467 -0.15197 -0.61783 -0.11057 0.25224 RFO-DIIS coefs: 0.07665 -0.08708 0.01351 -0.00962 Iteration 1 RMS(Cart)= 0.00390525 RMS(Int)= 0.00001377 Iteration 2 RMS(Cart)= 0.00001242 RMS(Int)= 0.00001287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16502 0.00005 0.00020 0.00022 0.00041 3.16543 R2 4.07150 -0.00039 -0.00386 -0.00137 -0.00523 4.06626 R3 3.48517 0.00009 0.00089 0.00015 0.00104 3.48621 R4 3.59868 -0.00002 0.00031 -0.00018 0.00013 3.59880 R5 3.51509 -0.00003 0.00030 -0.00034 -0.00004 3.51505 R6 2.76064 -0.00020 -0.00123 0.00001 -0.00121 2.75943 R7 2.87039 0.00005 0.00046 0.00056 0.00103 2.87141 R8 2.86491 -0.00016 -0.00008 -0.00023 -0.00031 2.86460 R9 2.07450 0.00002 -0.00014 0.00018 0.00004 2.07454 R10 2.79014 -0.00008 -0.00045 0.00053 0.00008 2.79022 R11 2.05643 -0.00003 -0.00006 0.00004 -0.00002 2.05641 R12 2.29767 0.00022 0.00006 0.00007 0.00013 2.29779 R13 2.59403 -0.00019 -0.00027 -0.00026 -0.00054 2.59350 R14 2.72353 0.00007 0.00016 0.00009 0.00025 2.72378 R15 2.86892 -0.00001 -0.00011 0.00005 -0.00006 2.86886 R16 2.06923 -0.00004 -0.00013 0.00002 -0.00012 2.06911 R17 2.06935 0.00000 -0.00012 0.00018 0.00005 2.06940 R18 2.06991 -0.00001 -0.00004 0.00002 -0.00002 2.06989 R19 2.06936 -0.00001 -0.00010 0.00008 -0.00002 2.06934 R20 2.07067 -0.00000 -0.00007 0.00009 0.00002 2.07069 R21 2.64803 -0.00002 0.00004 -0.00013 -0.00009 2.64794 R22 2.64001 -0.00002 0.00008 -0.00013 -0.00004 2.63997 R23 2.63142 0.00004 0.00016 -0.00008 0.00008 2.63150 R24 2.05623 -0.00001 0.00002 -0.00000 0.00001 2.05625 R25 2.64066 0.00003 0.00013 -0.00012 0.00000 2.64067 R26 2.05425 -0.00001 -0.00006 0.00006 -0.00001 2.05424 R27 2.63412 0.00005 0.00023 -0.00013 0.00010 2.63423 R28 2.05388 -0.00001 -0.00007 0.00005 -0.00002 2.05386 R29 2.64020 0.00000 0.00005 -0.00010 -0.00005 2.64016 R30 2.05454 -0.00001 -0.00008 0.00007 -0.00001 2.05453 R31 2.04974 0.00003 0.00004 0.00002 0.00006 2.04980 R32 2.64941 -0.00003 0.00011 -0.00021 -0.00009 2.64932 R33 2.64859 0.00004 0.00024 -0.00017 0.00007 2.64867 R34 2.63395 0.00003 0.00009 -0.00007 0.00002 2.63398 R35 2.05137 0.00001 0.00000 0.00008 0.00009 2.05146 R36 2.63751 0.00003 0.00020 -0.00015 0.00005 2.63756 R37 2.05296 -0.00001 -0.00008 0.00007 -0.00001 2.05295 R38 2.63687 0.00004 0.00004 -0.00003 0.00001 2.63688 R39 2.05354 -0.00001 -0.00007 0.00005 -0.00002 2.05352 R40 2.63977 0.00003 0.00015 -0.00009 0.00006 2.63984 R41 2.05415 -0.00001 -0.00005 0.00005 0.00001 2.05416 R42 2.05037 -0.00000 -0.00021 0.00021 -0.00000 2.05036 R43 2.65494 -0.00001 -0.00023 0.00008 -0.00016 2.65478 R44 2.65562 0.00007 0.00003 0.00001 0.00004 2.65566 R45 2.64172 0.00006 0.00015 -0.00005 0.00009 2.64181 R46 2.04650 -0.00005 0.00005 -0.00017 -0.00012 2.04637 R47 2.63451 0.00000 0.00019 -0.00018 0.00001 2.63451 R48 2.05474 -0.00001 -0.00003 0.00002 -0.00001 2.05473 R49 2.63810 0.00002 0.00011 -0.00009 0.00001 2.63811 R50 2.05415 -0.00000 -0.00007 0.00008 0.00001 2.05416 R51 2.63516 0.00005 0.00035 -0.00021 0.00014 2.63529 R52 2.05444 -0.00001 -0.00008 0.00005 -0.00002 2.05441 R53 2.05269 -0.00000 -0.00014 0.00012 -0.00001 2.05268 R54 2.65133 -0.00002 0.00009 -0.00019 -0.00009 2.65124 R55 2.65825 0.00004 0.00001 -0.00002 -0.00000 2.65824 R56 2.63940 0.00006 0.00027 -0.00013 0.00013 2.63953 R57 2.04838 -0.00005 -0.00006 -0.00001 -0.00007 2.04830 R58 2.63405 0.00002 0.00005 -0.00008 -0.00004 2.63402 R59 2.05351 -0.00001 -0.00007 0.00007 0.00000 2.05351 R60 2.64017 -0.00002 0.00025 -0.00022 0.00003 2.64020 R61 2.05374 -0.00001 -0.00006 0.00003 -0.00003 2.05371 R62 2.63373 0.00010 0.00014 0.00000 0.00014 2.63387 R63 2.05365 0.00000 -0.00006 0.00008 0.00001 2.05366 R64 2.05114 -0.00007 -0.00019 0.00002 -0.00017 2.05097 A1 1.25766 0.00004 0.00025 0.00046 0.00072 1.25838 A2 2.09822 -0.00005 0.00287 -0.00057 0.00232 2.10054 A3 1.55646 0.00012 0.00059 -0.00003 0.00063 1.55709 A4 2.19630 0.00001 -0.00280 0.00064 -0.00217 2.19413 A5 1.65817 -0.00001 -0.00036 -0.00047 -0.00078 1.65740 A6 2.81218 0.00016 0.00123 0.00047 0.00164 2.81382 A7 1.61386 -0.00007 0.00012 0.00066 0.00073 1.61459 A8 1.68064 -0.00010 -0.00150 -0.00024 -0.00170 1.67893 A9 1.96274 0.00004 -0.00003 0.00010 0.00008 1.96282 A10 1.69481 -0.00001 0.00054 -0.00046 0.00004 1.69485 A11 1.82273 -0.00006 -0.00000 -0.00049 -0.00051 1.82222 A12 1.74808 -0.00001 -0.00077 -0.00001 -0.00078 1.74731 A13 1.94344 0.00001 0.00017 -0.00006 0.00011 1.94355 A14 1.85059 0.00001 0.00119 -0.00027 0.00091 1.85149 A15 2.12384 -0.00003 -0.00055 0.00022 -0.00032 2.12351 A16 1.90156 -0.00001 0.00013 -0.00004 0.00008 1.90164 A17 1.87772 0.00003 0.00007 0.00008 0.00015 1.87787 A18 1.44978 0.00003 0.00083 0.00004 0.00086 1.45064 A19 2.02666 0.00005 0.00174 0.00041 0.00215 2.02881 A20 1.92577 -0.00004 -0.00112 -0.00031 -0.00143 1.92435 A21 2.10397 -0.00007 -0.00026 0.00003 -0.00025 2.10372 A22 1.97568 -0.00001 -0.00160 0.00007 -0.00154 1.97414 A23 1.93325 0.00004 0.00045 -0.00019 0.00027 1.93352 A24 2.22642 -0.00001 -0.00044 0.00018 -0.00027 2.22615 A25 1.92549 -0.00001 -0.00035 0.00065 0.00030 1.92578 A26 2.12949 0.00002 0.00081 -0.00081 -0.00000 2.12948 A27 2.01479 0.00005 0.00041 -0.00031 0.00009 2.01488 A28 1.87789 -0.00003 -0.00017 0.00012 -0.00005 1.87784 A29 1.90246 0.00001 0.00012 -0.00015 -0.00003 1.90243 A30 1.90282 -0.00001 -0.00021 -0.00012 -0.00033 1.90249 A31 1.95096 0.00001 0.00025 -0.00010 0.00015 1.95110 A32 1.95333 0.00002 -0.00000 0.00013 0.00012 1.95346 A33 1.87563 -0.00000 0.00001 0.00011 0.00012 1.87576 A34 1.93731 0.00002 0.00030 -0.00011 0.00019 1.93750 A35 1.93696 -0.00002 -0.00002 -0.00012 -0.00013 1.93682 A36 1.91924 0.00001 -0.00027 0.00028 0.00001 1.91925 A37 1.89004 -0.00000 0.00000 0.00002 0.00002 1.89006 A38 1.88853 -0.00001 -0.00001 -0.00003 -0.00004 1.88849 A39 1.89036 -0.00000 -0.00002 -0.00005 -0.00006 1.89030 A40 2.07524 -0.00001 -0.00017 0.00003 -0.00015 2.07509 A41 2.13099 -0.00005 0.00009 -0.00002 0.00006 2.13105 A42 2.07465 0.00006 0.00017 -0.00001 0.00016 2.07481 A43 2.10698 -0.00003 -0.00006 -0.00001 -0.00007 2.10691 A44 2.08750 0.00001 0.00007 -0.00001 0.00006 2.08756 A45 2.08867 0.00001 -0.00001 0.00002 0.00001 2.08868 A46 2.09672 -0.00001 -0.00004 0.00001 -0.00003 2.09669 A47 2.08981 0.00000 -0.00003 0.00003 -0.00000 2.08980 A48 2.09665 0.00001 0.00007 -0.00004 0.00003 2.09669 A49 2.08476 0.00000 0.00002 0.00000 0.00002 2.08479 A50 2.09820 0.00000 -0.00004 0.00004 0.00000 2.09820 A51 2.10021 -0.00000 0.00002 -0.00004 -0.00002 2.10019 A52 2.10089 -0.00000 0.00002 -0.00002 -0.00000 2.10089 A53 2.09569 0.00000 0.00006 -0.00006 -0.00001 2.09569 A54 2.08659 0.00000 -0.00007 0.00008 0.00001 2.08660 A55 2.10220 -0.00002 -0.00010 0.00002 -0.00008 2.10212 A56 2.08286 0.00001 0.00002 0.00003 0.00004 2.08290 A57 2.09808 0.00001 0.00008 -0.00005 0.00003 2.09811 A58 2.05008 -0.00008 0.00020 -0.00024 -0.00005 2.05003 A59 2.15160 0.00007 0.00012 0.00009 0.00020 2.15181 A60 2.08149 0.00001 -0.00031 0.00015 -0.00016 2.08132 A61 2.10011 0.00000 0.00025 -0.00008 0.00016 2.10028 A62 2.09569 -0.00001 0.00014 -0.00009 0.00004 2.09573 A63 2.08731 0.00001 -0.00039 0.00018 -0.00021 2.08710 A64 2.09909 0.00001 0.00000 0.00001 0.00001 2.09910 A65 2.08608 -0.00002 -0.00013 0.00001 -0.00012 2.08597 A66 2.09799 0.00001 0.00013 -0.00002 0.00011 2.09810 A67 2.08868 -0.00001 -0.00016 0.00002 -0.00014 2.08854 A68 2.09741 -0.00000 0.00009 -0.00006 0.00004 2.09744 A69 2.09710 0.00001 0.00007 0.00004 0.00010 2.09720 A70 2.09951 -0.00000 0.00012 -0.00003 0.00009 2.09960 A71 2.09799 0.00002 0.00000 0.00008 0.00008 2.09806 A72 2.08567 -0.00001 -0.00012 -0.00005 -0.00017 2.08550 A73 2.09745 -0.00001 0.00011 -0.00007 0.00004 2.09749 A74 2.10272 0.00001 0.00020 -0.00004 0.00016 2.10287 A75 2.08291 -0.00001 -0.00030 0.00011 -0.00020 2.08272 A76 2.15415 0.00004 0.00063 -0.00000 0.00063 2.15477 A77 2.07466 -0.00001 -0.00093 0.00026 -0.00067 2.07399 A78 2.05381 -0.00003 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-0.00012 -0.00008 -0.00020 3.13375 D149 -3.13709 -0.00001 -0.00034 -0.00006 -0.00040 -3.13749 D150 -0.00331 -0.00001 -0.00021 -0.00023 -0.00044 -0.00375 D151 3.10844 0.00001 0.00163 -0.00010 0.00153 3.10997 D152 -0.03370 0.00002 0.00266 -0.00019 0.00246 -0.03124 D153 0.00335 0.00001 0.00077 -0.00047 0.00030 0.00365 D154 -3.13880 0.00003 0.00180 -0.00056 0.00124 -3.13756 D155 -3.14138 -0.00002 -0.00166 0.00012 -0.00155 3.14025 D156 -0.01359 0.00001 -0.00149 0.00059 -0.00090 -0.01449 D157 -0.03636 -0.00002 -0.00081 0.00051 -0.00031 -0.03667 D158 3.09143 0.00001 -0.00064 0.00098 0.00034 3.09178 D159 0.02573 0.00000 0.00011 0.00011 0.00023 0.02596 D160 -3.12468 -0.00001 -0.00017 -0.00010 -0.00027 -3.12495 D161 -3.11531 -0.00001 -0.00091 0.00021 -0.00070 -3.11602 D162 0.01746 -0.00002 -0.00119 -0.00001 -0.00120 0.01626 D163 -0.02188 -0.00002 -0.00095 0.00021 -0.00074 -0.02262 D164 3.12879 -0.00003 -0.00051 -0.00055 -0.00107 3.12772 D165 3.12859 -0.00000 -0.00067 0.00043 -0.00024 3.12835 D166 -0.00392 -0.00002 -0.00023 -0.00034 -0.00057 -0.00449 D167 -0.01110 0.00002 0.00091 -0.00017 0.00073 -0.01036 D168 -3.13347 0.00000 -0.00014 0.00006 -0.00009 -3.13356 D169 3.12142 0.00003 0.00047 0.00059 0.00106 3.12248 D170 -0.00095 0.00001 -0.00058 0.00082 0.00024 -0.00071 D171 0.04055 0.00000 -0.00002 -0.00019 -0.00021 0.04035 D172 -3.08737 -0.00003 -0.00019 -0.00066 -0.00085 -3.08822 D173 -3.12013 0.00002 0.00103 -0.00042 0.00060 -3.11953 D174 0.03513 -0.00001 0.00085 -0.00089 -0.00004 0.03509 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.016526 0.001800 NO RMS Displacement 0.003906 0.001200 NO Predicted change in Energy=-2.513320D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.766297 0.299777 -0.255088 2 8 0 0.182764 1.544883 -0.850798 3 6 0 1.303641 0.869340 -1.498517 4 6 0 0.996931 -0.571911 -1.127621 5 6 0 1.881748 -1.314384 -0.207866 6 8 0 2.660920 -0.853736 0.604047 7 8 0 1.662353 -2.664435 -0.320849 8 6 0 2.378263 -3.489027 0.619924 9 6 0 2.015140 -4.934724 0.332094 10 1 0 0.940327 -5.102621 0.459959 11 1 0 2.286621 -5.210531 -0.692289 12 1 0 2.549617 -5.598917 1.020483 13 1 0 3.452347 -3.309364 0.506228 14 1 0 2.101149 -3.192543 1.637031 15 1 0 0.728851 -1.185851 -1.985175 16 6 0 2.624038 1.520388 -1.137145 17 6 0 3.795675 1.063793 -1.755393 18 6 0 5.020327 1.674508 -1.497735 19 6 0 5.091809 2.761252 -0.622207 20 6 0 3.927982 3.229224 -0.014201 21 6 0 2.699855 2.615588 -0.273186 22 1 0 1.793269 2.992735 0.187743 23 1 0 3.970720 4.078899 0.662743 24 1 0 6.046759 3.239532 -0.420787 25 1 0 5.920504 1.302512 -1.980427 26 1 0 3.748743 0.217581 -2.437833 27 1 0 1.154150 0.999244 -2.578303 28 6 0 -0.461356 -0.379164 1.432936 29 6 0 0.345469 0.374611 2.296848 30 6 0 0.617153 -0.083196 3.585022 31 6 0 0.086927 -1.296297 4.026983 32 6 0 -0.714770 -2.052328 3.170963 33 6 0 -0.986019 -1.600586 1.877210 34 1 0 -1.617362 -2.197448 1.227289 35 1 0 -1.137761 -2.995155 3.508231 36 1 0 0.297784 -1.650597 5.032407 37 1 0 1.250220 0.507965 4.240742 38 1 0 0.772920 1.314189 1.960732 39 6 0 -2.071855 1.582170 0.271923 40 6 0 -2.109399 2.896979 -0.221508 41 6 0 -3.113236 3.786398 0.172964 42 6 0 -4.104118 3.381171 1.066009 43 6 0 -4.084947 2.076674 1.562813 44 6 0 -3.081108 1.192468 1.168838 45 1 0 -3.085726 0.185593 1.576363 46 1 0 -4.849839 1.746503 2.261253 47 1 0 -4.882978 4.074111 1.373927 48 1 0 -3.114989 4.800001 -0.220556 49 1 0 -1.345481 3.228966 -0.913516 50 6 0 -1.897743 -0.780209 -1.261757 51 6 0 -3.014871 -0.233692 -1.911125 52 6 0 -3.843503 -1.037091 -2.697839 53 6 0 -3.586642 -2.401437 -2.822087 54 6 0 -2.478972 -2.957017 -2.176810 55 6 0 -1.627493 -2.151247 -1.422916 56 1 0 -0.744498 -2.590710 -0.970013 57 1 0 -2.266075 -4.018296 -2.273713 58 1 0 -4.239189 -3.028373 -3.423931 59 1 0 -4.695134 -0.592155 -3.205395 60 1 0 -3.242340 0.820836 -1.805763 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1486291 0.1147736 0.0960896 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3638.0871767356 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.51D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93710/Gau-95540.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000686 -0.000402 -0.000195 Ang= 0.09 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. SCF Done: E(RB3LYP) = -1688.33659869 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T 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 15 0.000404844 0.000192507 0.000017595 2 8 -0.000064679 -0.000086904 0.000040609 3 6 0.000085580 -0.000062013 0.000070347 4 6 -0.000307023 0.000047024 -0.000060118 5 6 0.000023078 0.000021985 -0.000132482 6 8 0.000017484 -0.000052456 0.000070048 7 8 -0.000036850 0.000054996 0.000104049 8 6 0.000042249 -0.000074316 -0.000024350 9 6 -0.000009437 0.000011533 0.000004767 10 1 0.000003827 -0.000000463 0.000000550 11 1 -0.000001319 -0.000005050 -0.000000382 12 1 -0.000002940 0.000007256 0.000004056 13 1 -0.000016054 0.000012039 -0.000008398 14 1 0.000002369 0.000018213 0.000004160 15 1 0.000018575 -0.000026090 -0.000006050 16 6 -0.000025580 0.000037038 -0.000024364 17 6 0.000012876 0.000008278 -0.000019197 18 6 0.000019000 -0.000003750 0.000000754 19 6 0.000010278 -0.000014750 0.000004727 20 6 -0.000015177 -0.000002469 0.000011990 21 6 -0.000012280 0.000015389 -0.000013032 22 1 0.000002192 0.000001020 0.000001658 23 1 0.000005193 -0.000001645 -0.000004361 24 1 -0.000003522 0.000004229 -0.000000676 25 1 -0.000003748 0.000001218 0.000001002 26 1 -0.000005123 -0.000006402 0.000001394 27 1 -0.000001937 0.000012669 -0.000015316 28 6 -0.000039805 -0.000073491 -0.000023939 29 6 0.000000476 0.000032928 0.000048391 30 6 -0.000008503 -0.000020121 -0.000018345 31 6 -0.000012538 -0.000025186 0.000021226 32 6 -0.000001296 0.000007538 -0.000038034 33 6 0.000031792 -0.000004083 0.000011737 34 1 -0.000044055 0.000010005 0.000007917 35 1 0.000000850 0.000001062 0.000003487 36 1 0.000012133 -0.000001037 0.000004471 37 1 -0.000004840 0.000002439 -0.000003448 38 1 -0.000006985 0.000015116 -0.000006829 39 6 0.000091879 -0.000080167 -0.000051098 40 6 -0.000003661 0.000021940 -0.000018009 41 6 -0.000026224 0.000023860 0.000038786 42 6 -0.000001456 0.000006206 0.000038779 43 6 0.000040133 -0.000024882 -0.000040463 44 6 -0.000123468 0.000007407 -0.000004938 45 1 0.000003530 -0.000006440 -0.000001778 46 1 0.000000086 0.000005821 0.000004733 47 1 0.000000002 0.000000684 -0.000005820 48 1 -0.000001886 -0.000001393 -0.000009460 49 1 -0.000002439 -0.000025244 0.000009415 50 6 -0.000142631 0.000012651 0.000087898 51 6 0.000022884 0.000045723 -0.000036863 52 6 -0.000022605 -0.000001039 0.000039618 53 6 0.000059946 -0.000023073 -0.000027428 54 6 -0.000030004 0.000064553 -0.000038243 55 6 0.000094606 -0.000077398 0.000026087 56 1 -0.000039380 0.000009761 -0.000027204 57 1 0.000014857 0.000010334 0.000010660 58 1 -0.000014951 -0.000010306 -0.000010159 59 1 0.000002404 -0.000004650 -0.000002593 60 1 0.000009276 -0.000008602 -0.000017534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404844 RMS 0.000053459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196663 RMS 0.000023345 Search for a local minimum. Step number 21 out of a maximum of 359 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 14 15 16 17 18 19 20 21 DE= -4.08D-06 DEPred=-2.51D-06 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-02 DXNew= 5.0454D+00 9.4310D-02 Trust test= 1.62D+00 RLast= 3.14D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 1 ITU= 0 Eigenvalues --- 0.00181 0.00288 0.00312 0.00486 0.00633 Eigenvalues --- 0.00645 0.00869 0.01358 0.01461 0.01625 Eigenvalues --- 0.01661 0.01913 0.02031 0.02191 0.02262 Eigenvalues --- 0.02500 0.02562 0.02774 0.02790 0.02822 Eigenvalues --- 0.02835 0.02840 0.02842 0.02843 0.02843 Eigenvalues --- 0.02848 0.02850 0.02853 0.02856 0.02857 Eigenvalues --- 0.02858 0.02859 0.02860 0.02864 0.02865 Eigenvalues --- 0.02866 0.02868 0.02870 0.02871 0.02872 Eigenvalues --- 0.02873 0.02877 0.02878 0.02899 0.02908 Eigenvalues --- 0.02934 0.03102 0.03346 0.03892 0.04591 Eigenvalues --- 0.04900 0.05252 0.05488 0.05521 0.05597 Eigenvalues --- 0.05621 0.06113 0.06858 0.08386 0.09111 Eigenvalues --- 0.10033 0.11349 0.13035 0.13668 0.15199 Eigenvalues --- 0.15921 0.15926 0.15974 0.15989 0.15995 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16003 0.16005 0.16015 0.16027 0.16058 Eigenvalues --- 0.16074 0.16119 0.16335 0.17497 0.18689 Eigenvalues --- 0.20201 0.21863 0.21964 0.21992 0.21995 Eigenvalues --- 0.22000 0.22005 0.22007 0.22024 0.22055 Eigenvalues --- 0.22125 0.22632 0.22801 0.23362 0.23498 Eigenvalues --- 0.23689 0.24048 0.24243 0.25055 0.25917 Eigenvalues --- 0.26034 0.26942 0.27567 0.28819 0.29018 Eigenvalues --- 0.29788 0.30321 0.31659 0.31773 0.32001 Eigenvalues --- 0.32035 0.32100 0.32107 0.32169 0.32734 Eigenvalues --- 0.33001 0.33104 0.33145 0.33179 0.33201 Eigenvalues --- 0.33238 0.33244 0.33256 0.33268 0.33278 Eigenvalues --- 0.33293 0.33304 0.33307 0.33314 0.33487 Eigenvalues --- 0.33594 0.33645 0.34215 0.34367 0.34587 Eigenvalues --- 0.35774 0.38109 0.42763 0.50259 0.50435 Eigenvalues --- 0.50509 0.50587 0.50707 0.50763 0.51323 Eigenvalues --- 0.51534 0.52006 0.54324 0.55934 0.56160 Eigenvalues --- 0.56319 0.56416 0.56539 0.56614 0.56665 Eigenvalues --- 0.56720 0.56735 0.56861 0.56939 0.56964 Eigenvalues --- 0.57020 0.57172 0.57378 1.00255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.90084374D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22780 0.10088 -0.35303 -0.18265 0.24697 RFO-DIIS coefs: -0.02302 -0.00865 -0.01302 0.00043 0.00430 Iteration 1 RMS(Cart)= 0.00295003 RMS(Int)= 0.00000548 Iteration 2 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000539 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16543 0.00003 0.00043 0.00013 0.00056 3.16599 R2 4.06626 -0.00020 -0.00207 -0.00138 -0.00344 4.06282 R3 3.48621 0.00006 0.00040 0.00017 0.00057 3.48678 R4 3.59880 -0.00000 -0.00001 0.00015 0.00013 3.59894 R5 3.51505 0.00001 0.00005 0.00012 0.00017 3.51522 R6 2.75943 0.00000 -0.00056 0.00023 -0.00034 2.75909 R7 2.87141 0.00001 0.00042 0.00008 0.00049 2.87191 R8 2.86460 -0.00006 -0.00014 -0.00005 -0.00019 2.86441 R9 2.07454 0.00001 0.00004 -0.00002 0.00002 2.07456 R10 2.79022 -0.00000 -0.00008 0.00030 0.00022 2.79044 R11 2.05641 -0.00001 -0.00006 0.00008 0.00001 2.05642 R12 2.29779 0.00007 0.00014 -0.00005 0.00009 2.29788 R13 2.59350 -0.00008 -0.00030 -0.00008 -0.00038 2.59312 R14 2.72378 0.00004 0.00012 0.00007 0.00019 2.72397 R15 2.86886 -0.00001 -0.00001 -0.00004 -0.00005 2.86882 R16 2.06911 -0.00002 -0.00009 -0.00002 -0.00010 2.06901 R17 2.06940 -0.00001 0.00003 -0.00005 -0.00003 2.06938 R18 2.06989 -0.00000 -0.00002 0.00000 -0.00002 2.06986 R19 2.06934 -0.00000 -0.00002 0.00001 -0.00001 2.06933 R20 2.07069 -0.00001 0.00002 -0.00005 -0.00003 2.07066 R21 2.64794 0.00001 -0.00001 0.00002 0.00001 2.64795 R22 2.63997 -0.00000 -0.00001 0.00001 0.00000 2.63997 R23 2.63150 0.00001 0.00006 -0.00002 0.00004 2.63154 R24 2.05625 -0.00001 -0.00004 0.00002 -0.00002 2.05623 R25 2.64067 0.00001 0.00003 -0.00001 0.00003 2.64069 R26 2.05424 -0.00000 -0.00001 -0.00001 -0.00002 2.05422 R27 2.63423 0.00002 0.00007 -0.00001 0.00005 2.63428 R28 2.05386 -0.00000 -0.00002 0.00000 -0.00002 2.05384 R29 2.64016 0.00001 0.00003 -0.00001 0.00002 2.64017 R30 2.05453 -0.00000 -0.00002 0.00000 -0.00002 2.05451 R31 2.04980 -0.00000 0.00000 -0.00000 -0.00000 2.04980 R32 2.64932 -0.00001 -0.00004 -0.00001 -0.00005 2.64927 R33 2.64867 -0.00001 0.00011 -0.00006 0.00005 2.64872 R34 2.63398 0.00003 0.00005 0.00003 0.00008 2.63405 R35 2.05146 -0.00001 0.00001 -0.00004 -0.00003 2.05143 R36 2.63756 -0.00000 0.00003 -0.00004 -0.00000 2.63756 R37 2.05295 -0.00000 -0.00002 0.00000 -0.00001 2.05294 R38 2.63688 0.00003 0.00006 0.00001 0.00007 2.63694 R39 2.05352 -0.00000 -0.00002 0.00000 -0.00002 2.05350 R40 2.63984 0.00002 0.00004 0.00001 0.00004 2.63988 R41 2.05416 -0.00000 -0.00001 0.00000 -0.00001 2.05415 R42 2.05036 -0.00000 -0.00002 0.00003 0.00000 2.05036 R43 2.65478 0.00003 -0.00005 0.00010 0.00005 2.65483 R44 2.65566 0.00008 0.00006 0.00007 0.00012 2.65579 R45 2.64181 0.00003 0.00004 0.00000 0.00004 2.64185 R46 2.04637 0.00000 -0.00005 0.00008 0.00002 2.04640 R47 2.63451 -0.00001 0.00002 -0.00000 0.00002 2.63453 R48 2.05473 -0.00001 -0.00002 -0.00001 -0.00003 2.05469 R49 2.63811 0.00003 0.00001 0.00002 0.00003 2.63814 R50 2.05416 -0.00000 -0.00001 0.00000 -0.00000 2.05416 R51 2.63529 -0.00003 0.00013 -0.00012 0.00001 2.63530 R52 2.05441 -0.00000 -0.00002 0.00001 -0.00001 2.05440 R53 2.05268 0.00000 -0.00008 0.00005 -0.00003 2.05265 R54 2.65124 0.00000 -0.00004 0.00000 -0.00003 2.65121 R55 2.65824 0.00007 0.00002 0.00007 0.00009 2.65834 R56 2.63953 -0.00001 0.00007 -0.00006 0.00001 2.63955 R57 2.04830 -0.00002 -0.00002 -0.00001 -0.00004 2.04827 R58 2.63402 0.00004 0.00004 0.00002 0.00006 2.63408 R59 2.05351 -0.00001 -0.00001 -0.00001 -0.00002 2.05350 R60 2.64020 -0.00004 -0.00002 -0.00004 -0.00006 2.64014 R61 2.05371 -0.00000 -0.00003 0.00002 -0.00002 2.05369 R62 2.63387 0.00005 0.00015 -0.00001 0.00014 2.63401 R63 2.05366 -0.00000 0.00001 -0.00001 -0.00000 2.05366 R64 2.05097 -0.00002 -0.00019 0.00010 -0.00009 2.05088 A1 1.25838 0.00004 0.00017 0.00029 0.00045 1.25882 A2 2.10054 -0.00004 0.00015 -0.00034 -0.00020 2.10033 A3 1.55709 0.00000 0.00008 -0.00041 -0.00034 1.55675 A4 2.19413 0.00003 0.00012 0.00045 0.00059 2.19472 A5 1.65740 0.00001 0.00015 -0.00001 0.00013 1.65753 A6 2.81382 0.00004 0.00020 -0.00010 0.00013 2.81395 A7 1.61459 -0.00003 -0.00006 0.00044 0.00038 1.61497 A8 1.67893 -0.00004 -0.00034 -0.00014 -0.00050 1.67843 A9 1.96282 0.00002 -0.00023 0.00007 -0.00016 1.96266 A10 1.69485 0.00001 0.00008 -0.00018 -0.00007 1.69478 A11 1.82222 -0.00005 -0.00013 -0.00039 -0.00050 1.82172 A12 1.74731 -0.00002 -0.00041 -0.00019 -0.00059 1.74671 A13 1.94355 0.00001 0.00013 0.00004 0.00017 1.94371 A14 1.85149 0.00000 0.00033 0.00007 0.00040 1.85190 A15 2.12351 0.00000 -0.00002 0.00009 0.00007 2.12358 A16 1.90164 -0.00001 -0.00005 -0.00007 -0.00011 1.90153 A17 1.87787 0.00001 0.00006 0.00005 0.00010 1.87797 A18 1.45064 0.00003 0.00046 0.00025 0.00072 1.45136 A19 2.02881 0.00002 0.00121 0.00041 0.00162 2.03043 A20 1.92435 -0.00001 -0.00085 0.00012 -0.00074 1.92361 A21 2.10372 -0.00003 -0.00004 -0.00004 -0.00008 2.10364 A22 1.97414 0.00001 -0.00067 -0.00007 -0.00075 1.97340 A23 1.93352 -0.00001 -0.00003 -0.00044 -0.00047 1.93305 A24 2.22615 0.00000 0.00001 -0.00016 -0.00015 2.22600 A25 1.92578 -0.00008 -0.00009 -0.00000 -0.00009 1.92569 A26 2.12948 0.00007 0.00014 0.00015 0.00029 2.12977 A27 2.01488 0.00005 0.00021 -0.00001 0.00021 2.01509 A28 1.87784 -0.00003 -0.00011 -0.00006 -0.00017 1.87767 A29 1.90243 0.00001 0.00004 -0.00003 0.00001 1.90244 A30 1.90249 -0.00000 -0.00021 0.00003 -0.00018 1.90231 A31 1.95110 0.00001 0.00013 -0.00000 0.00013 1.95124 A32 1.95346 0.00001 0.00006 0.00004 0.00010 1.95356 A33 1.87576 -0.00000 0.00008 0.00002 0.00010 1.87586 A34 1.93750 0.00000 0.00011 -0.00002 0.00008 1.93759 A35 1.93682 -0.00000 -0.00009 0.00004 -0.00005 1.93677 A36 1.91925 0.00000 0.00004 -0.00005 -0.00001 1.91924 A37 1.89006 -0.00000 -0.00002 0.00002 0.00000 1.89006 A38 1.88849 -0.00000 -0.00000 0.00000 0.00000 1.88850 A39 1.89030 -0.00000 -0.00004 0.00001 -0.00003 1.89027 A40 2.07509 0.00000 -0.00001 0.00007 0.00006 2.07515 A41 2.13105 -0.00001 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-0.00000 -0.00016 0.00001 -0.00015 -3.13764 D150 -0.00375 -0.00000 -0.00033 0.00009 -0.00024 -0.00400 D151 3.10997 -0.00001 0.00032 -0.00019 0.00014 3.11011 D152 -0.03124 -0.00001 0.00060 -0.00037 0.00024 -0.03100 D153 0.00365 0.00000 0.00013 0.00008 0.00021 0.00385 D154 -3.13756 -0.00000 0.00040 -0.00009 0.00030 -3.13726 D155 3.14025 0.00000 -0.00032 0.00026 -0.00005 3.14020 D156 -0.01449 0.00002 0.00038 0.00017 0.00056 -0.01393 D157 -0.03667 -0.00000 -0.00010 0.00000 -0.00010 -0.03677 D158 3.09178 0.00002 0.00060 -0.00009 0.00051 3.09229 D159 0.02596 -0.00000 0.00012 -0.00023 -0.00011 0.02585 D160 -3.12495 -0.00000 -0.00030 0.00005 -0.00025 -3.12520 D161 -3.11602 0.00000 -0.00016 -0.00005 -0.00021 -3.11622 D162 0.01626 -0.00000 -0.00057 0.00022 -0.00035 0.01592 D163 -0.02262 0.00000 -0.00038 0.00029 -0.00009 -0.02271 D164 3.12772 -0.00001 -0.00076 0.00029 -0.00047 3.12726 D165 3.12835 0.00000 0.00004 0.00001 0.00005 3.12840 D166 -0.00449 -0.00001 -0.00034 0.00001 -0.00033 -0.00481 D167 -0.01036 -0.00000 0.00040 -0.00020 0.00019 -0.01017 D168 -3.13356 0.00000 -0.00021 0.00035 0.00014 -3.13342 D169 3.12248 0.00001 0.00078 -0.00021 0.00057 3.12305 D170 -0.00071 0.00001 0.00018 0.00035 0.00052 -0.00019 D171 0.04035 0.00000 -0.00016 0.00006 -0.00009 0.04025 D172 -3.08822 -0.00002 -0.00086 0.00015 -0.00070 -3.08892 D173 -3.11953 -0.00000 0.00044 -0.00049 -0.00005 -3.11958 D174 0.03509 -0.00002 -0.00026 -0.00040 -0.00066 0.03443 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.013772 0.001800 NO RMS Displacement 0.002951 0.001200 NO Predicted change in Energy=-9.227081D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.766535 0.299162 -0.256051 2 8 0 0.181574 1.544004 -0.854651 3 6 0 1.302869 0.867474 -1.500202 4 6 0 0.995501 -0.573052 -1.125979 5 6 0 1.881615 -1.314635 -0.206571 6 8 0 2.661659 -0.852962 0.603995 7 8 0 1.662985 -2.664656 -0.318936 8 6 0 2.380252 -3.488833 0.621317 9 6 0 2.018710 -4.934751 0.332746 10 1 0 0.944106 -5.103975 0.460518 11 1 0 2.290513 -5.209679 -0.691779 12 1 0 2.553963 -5.598706 1.020738 13 1 0 3.454022 -3.307740 0.507449 14 1 0 2.102879 -3.193085 1.638553 15 1 0 0.726934 -1.188101 -1.982593 16 6 0 2.622947 1.519202 -1.139312 17 6 0 3.794926 1.061953 -1.756436 18 6 0 5.019415 1.673103 -1.498913 19 6 0 5.090332 2.760944 -0.624680 20 6 0 3.926127 3.229581 -0.017848 21 6 0 2.698189 2.615474 -0.276662 22 1 0 1.791300 2.993199 0.183191 23 1 0 3.968460 4.080102 0.658045 24 1 0 6.045104 3.239615 -0.423401 25 1 0 5.919857 1.300647 -1.980736 26 1 0 3.748424 0.214886 -2.437830 27 1 0 1.154243 0.994661 -2.580441 28 6 0 -0.460987 -0.375244 1.434010 29 6 0 0.346717 0.380645 2.295207 30 6 0 0.619623 -0.073890 3.584326 31 6 0 0.089735 -1.285798 4.029943 32 6 0 -0.713172 -2.043794 3.176742 33 6 0 -0.985669 -1.595296 1.882099 34 1 0 -1.618330 -2.193399 1.234604 35 1 0 -1.136159 -2.985585 3.516882 36 1 0 0.301692 -1.637582 5.036009 37 1 0 1.253470 0.518862 4.237841 38 1 0 0.773905 1.319321 1.956297 39 6 0 -2.072519 1.582167 0.268671 40 6 0 -2.111004 2.895568 -0.228495 41 6 0 -3.114782 3.785892 0.164160 42 6 0 -4.104723 3.382955 1.059295 43 6 0 -4.084611 2.079953 1.560010 44 6 0 -3.080854 1.194877 1.167761 45 1 0 -3.084744 0.189293 1.578434 46 1 0 -4.848810 1.751622 2.260063 47 1 0 -4.883548 4.076532 1.365857 48 1 0 -3.117189 4.798368 -0.232200 49 1 0 -1.347580 3.225886 -0.921863 50 6 0 -1.898205 -0.783944 -1.259272 51 6 0 -3.015958 -0.240115 -1.909786 52 6 0 -3.844528 -1.046365 -2.693656 53 6 0 -3.586881 -2.410944 -2.813986 54 6 0 -2.478473 -2.963860 -2.167757 55 6 0 -1.627100 -2.155311 -1.416589 56 1 0 -0.743955 -2.593078 -0.962448 57 1 0 -2.264931 -4.025270 -2.261754 58 1 0 -4.239578 -3.040191 -3.413234 59 1 0 -4.696770 -0.603464 -3.201946 60 1 0 -3.243931 0.814597 -1.807613 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1486371 0.1147942 0.0960753 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3638.0588640522 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.51D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93710/Gau-95540.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000946 -0.000142 -0.000185 Ang= 0.11 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1688.33660019 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T 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 15 0.000263052 0.000062036 -0.000012890 2 8 -0.000076984 -0.000051591 0.000015685 3 6 0.000090548 -0.000052332 -0.000007754 4 6 -0.000202211 0.000129111 0.000039636 5 6 0.000011523 -0.000093410 -0.000019819 6 8 0.000014220 0.000044100 -0.000022174 7 8 -0.000018778 0.000011172 0.000021655 8 6 0.000001148 -0.000015330 -0.000012593 9 6 0.000005056 -0.000002241 -0.000002161 10 1 -0.000003134 -0.000000674 0.000001572 11 1 0.000000587 -0.000001102 -0.000000082 12 1 -0.000001216 -0.000000619 -0.000003665 13 1 0.000000651 0.000001685 0.000005599 14 1 -0.000002233 0.000001209 0.000000413 15 1 0.000042278 -0.000029581 -0.000022653 16 6 -0.000013864 0.000012444 -0.000018204 17 6 0.000009862 -0.000014893 0.000002972 18 6 -0.000003892 0.000008421 -0.000002772 19 6 -0.000007809 0.000001614 -0.000004584 20 6 0.000008658 -0.000001053 0.000003328 21 6 0.000002070 0.000010999 0.000009140 22 1 0.000001606 -0.000000860 -0.000001050 23 1 0.000000984 -0.000002308 -0.000000113 24 1 0.000000136 -0.000001071 0.000001406 25 1 0.000001205 -0.000001281 -0.000000165 26 1 -0.000000554 -0.000000497 -0.000000040 27 1 -0.000017934 0.000011588 0.000000288 28 6 -0.000013276 -0.000030442 -0.000030179 29 6 -0.000001517 0.000004800 0.000024342 30 6 0.000004575 0.000004636 -0.000011876 31 6 -0.000010798 0.000007709 0.000016958 32 6 0.000000400 -0.000000679 -0.000007351 33 6 0.000012062 -0.000013289 0.000028606 34 1 -0.000010552 0.000012740 0.000001025 35 1 -0.000000868 -0.000003676 -0.000000635 36 1 0.000008623 -0.000003955 -0.000001417 37 1 -0.000008744 -0.000002592 -0.000002015 38 1 0.000002183 0.000008370 0.000000953 39 6 0.000023135 -0.000036568 -0.000010333 40 6 -0.000011293 0.000027032 0.000013340 41 6 -0.000024794 -0.000002300 -0.000012068 42 6 0.000005310 0.000006627 0.000037591 43 6 0.000049442 -0.000007154 -0.000023536 44 6 -0.000075817 0.000023140 0.000013498 45 1 0.000008050 -0.000001690 -0.000008450 46 1 -0.000002710 -0.000003003 -0.000000457 47 1 -0.000003263 0.000000703 -0.000007129 48 1 0.000006994 0.000004993 0.000002028 49 1 -0.000014270 -0.000006884 -0.000000282 50 6 -0.000077679 -0.000008430 0.000040215 51 6 0.000024395 0.000037317 -0.000021594 52 6 -0.000016968 -0.000017988 0.000022977 53 6 0.000026995 -0.000024384 -0.000008653 54 6 -0.000025077 0.000012523 -0.000011069 55 6 0.000030268 0.000003098 -0.000007482 56 1 -0.000005694 -0.000005532 -0.000009203 57 1 0.000009993 0.000000133 0.000005487 58 1 -0.000002198 0.000004398 0.000001746 59 1 0.000003648 0.000002093 -0.000001658 60 1 -0.000015532 -0.000017278 -0.000004355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263052 RMS 0.000033869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120193 RMS 0.000013478 Search for a local minimum. Step number 22 out of a maximum of 359 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 14 15 16 17 18 19 20 21 22 DE= -1.50D-06 DEPred=-9.23D-07 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 5.0454D+00 3.2984D-02 Trust test= 1.62D+00 RLast= 1.10D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 ITU= 1 0 Eigenvalues --- 0.00167 0.00310 0.00323 0.00492 0.00607 Eigenvalues --- 0.00702 0.00903 0.01347 0.01467 0.01608 Eigenvalues --- 0.01658 0.01899 0.02026 0.02184 0.02267 Eigenvalues --- 0.02439 0.02541 0.02740 0.02791 0.02806 Eigenvalues --- 0.02834 0.02837 0.02841 0.02842 0.02843 Eigenvalues --- 0.02843 0.02850 0.02852 0.02854 0.02857 Eigenvalues --- 0.02858 0.02858 0.02860 0.02861 0.02864 Eigenvalues --- 0.02866 0.02866 0.02868 0.02871 0.02871 Eigenvalues --- 0.02872 0.02873 0.02877 0.02879 0.02919 Eigenvalues --- 0.02928 0.03033 0.03344 0.03845 0.04576 Eigenvalues --- 0.04628 0.05245 0.05486 0.05524 0.05602 Eigenvalues --- 0.05650 0.06269 0.06751 0.07931 0.09037 Eigenvalues --- 0.09812 0.11350 0.13253 0.13661 0.14548 Eigenvalues --- 0.15857 0.15933 0.15969 0.15990 0.15995 Eigenvalues --- 0.15995 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16004 0.16005 0.16014 0.16027 0.16051 Eigenvalues --- 0.16068 0.16127 0.16163 0.17201 0.18359 Eigenvalues --- 0.20203 0.21918 0.21961 0.21992 0.21996 Eigenvalues --- 0.22000 0.22006 0.22011 0.22033 0.22055 Eigenvalues --- 0.22134 0.22563 0.22808 0.23307 0.23533 Eigenvalues --- 0.23766 0.24098 0.24259 0.24997 0.25649 Eigenvalues --- 0.26286 0.27000 0.27606 0.28876 0.28991 Eigenvalues --- 0.29221 0.30771 0.31674 0.31777 0.32034 Eigenvalues --- 0.32036 0.32091 0.32144 0.32168 0.32777 Eigenvalues --- 0.33013 0.33076 0.33131 0.33179 0.33205 Eigenvalues --- 0.33238 0.33244 0.33256 0.33264 0.33278 Eigenvalues --- 0.33291 0.33302 0.33305 0.33314 0.33491 Eigenvalues --- 0.33626 0.33655 0.34237 0.34432 0.34636 Eigenvalues --- 0.36494 0.38109 0.42724 0.50373 0.50449 Eigenvalues --- 0.50479 0.50520 0.50686 0.50743 0.51368 Eigenvalues --- 0.51461 0.51989 0.54196 0.55935 0.56186 Eigenvalues --- 0.56316 0.56417 0.56526 0.56614 0.56641 Eigenvalues --- 0.56729 0.56749 0.56876 0.56944 0.56957 Eigenvalues --- 0.56975 0.57060 0.57608 1.01090 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-6.83752722D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41532 -0.21660 -0.44425 0.18944 0.01685 RFO-DIIS coefs: 0.12455 -0.07788 -0.02789 0.02701 -0.00656 Iteration 1 RMS(Cart)= 0.00091518 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16599 0.00000 0.00023 0.00003 0.00026 3.16625 R2 4.06282 -0.00012 -0.00114 -0.00109 -0.00223 4.06059 R3 3.48678 0.00001 0.00026 0.00003 0.00028 3.48707 R4 3.59894 0.00004 -0.00007 0.00029 0.00022 3.59916 R5 3.51522 -0.00002 -0.00011 0.00005 -0.00006 3.51516 R6 2.75909 0.00004 -0.00001 0.00004 0.00004 2.75913 R7 2.87191 -0.00001 0.00027 -0.00011 0.00016 2.87207 R8 2.86441 -0.00002 -0.00013 -0.00001 -0.00014 2.86427 R9 2.07456 0.00000 0.00005 -0.00004 0.00001 2.07457 R10 2.79044 0.00006 0.00019 0.00013 0.00032 2.79075 R11 2.05642 0.00001 -0.00002 0.00006 0.00004 2.05646 R12 2.29788 -0.00005 0.00006 -0.00009 -0.00003 2.29785 R13 2.59312 -0.00002 -0.00018 -0.00003 -0.00022 2.59290 R14 2.72397 0.00002 0.00010 0.00003 0.00013 2.72410 R15 2.86882 0.00000 -0.00000 -0.00001 -0.00001 2.86881 R16 2.06901 0.00000 -0.00004 0.00002 -0.00003 2.06898 R17 2.06938 0.00000 0.00002 -0.00003 -0.00001 2.06937 R18 2.06986 0.00000 -0.00001 0.00000 -0.00001 2.06986 R19 2.06933 0.00000 0.00001 -0.00001 -0.00000 2.06933 R20 2.07066 0.00000 0.00001 -0.00001 -0.00000 2.07066 R21 2.64795 0.00001 -0.00001 0.00002 0.00001 2.64795 R22 2.63997 -0.00000 -0.00003 0.00001 -0.00002 2.63995 R23 2.63154 -0.00001 0.00000 -0.00002 -0.00001 2.63152 R24 2.05623 -0.00000 -0.00002 0.00002 -0.00000 2.05623 R25 2.64069 -0.00000 -0.00001 0.00001 -0.00000 2.64069 R26 2.05422 0.00000 0.00000 -0.00001 -0.00000 2.05422 R27 2.63428 -0.00001 -0.00000 -0.00001 -0.00001 2.63427 R28 2.05384 0.00000 0.00000 -0.00000 -0.00000 2.05384 R29 2.64017 0.00000 -0.00000 -0.00000 -0.00000 2.64017 R30 2.05451 0.00000 0.00001 -0.00001 -0.00000 2.05451 R31 2.04980 -0.00000 -0.00001 0.00001 -0.00000 2.04980 R32 2.64927 -0.00000 -0.00005 0.00002 -0.00003 2.64924 R33 2.64872 -0.00003 -0.00004 -0.00003 -0.00007 2.64865 R34 2.63405 0.00000 0.00002 0.00000 0.00002 2.63407 R35 2.05143 0.00000 0.00001 -0.00001 -0.00001 2.05142 R36 2.63756 -0.00001 -0.00002 0.00000 -0.00002 2.63754 R37 2.05294 0.00000 0.00001 -0.00001 0.00000 2.05294 R38 2.63694 0.00000 0.00003 -0.00002 0.00001 2.63696 R39 2.05350 0.00000 0.00000 -0.00000 0.00000 2.05350 R40 2.63988 0.00000 0.00002 0.00000 0.00002 2.63989 R41 2.05415 0.00000 0.00001 -0.00001 -0.00000 2.05414 R42 2.05036 0.00001 0.00004 0.00000 0.00004 2.05041 R43 2.65483 0.00003 0.00003 0.00001 0.00004 2.65487 R44 2.65579 0.00003 0.00010 -0.00000 0.00010 2.65589 R45 2.64185 0.00001 0.00003 0.00001 0.00004 2.64189 R46 2.04640 -0.00001 -0.00004 0.00002 -0.00002 2.04638 R47 2.63453 -0.00002 -0.00005 -0.00000 -0.00005 2.63448 R48 2.05469 0.00000 -0.00002 0.00001 -0.00001 2.05469 R49 2.63814 0.00001 0.00002 0.00002 0.00003 2.63817 R50 2.05416 0.00000 0.00002 -0.00001 0.00000 2.05416 R51 2.63530 -0.00004 -0.00006 -0.00003 -0.00010 2.63520 R52 2.05440 0.00000 0.00000 0.00000 0.00001 2.05440 R53 2.05265 0.00001 0.00000 0.00002 0.00002 2.05267 R54 2.65121 -0.00001 -0.00005 0.00002 -0.00003 2.65118 R55 2.65834 0.00003 0.00006 0.00001 0.00007 2.65841 R56 2.63955 -0.00002 -0.00003 -0.00003 -0.00006 2.63949 R57 2.04827 0.00001 -0.00001 0.00002 0.00001 2.04828 R58 2.63408 0.00002 0.00003 0.00002 0.00004 2.63412 R59 2.05350 -0.00000 0.00001 -0.00002 -0.00001 2.05349 R60 2.64014 -0.00002 -0.00008 0.00001 -0.00007 2.64007 R61 2.05369 0.00000 -0.00000 0.00001 0.00000 2.05370 R62 2.63401 -0.00000 0.00008 -0.00004 0.00005 2.63405 R63 2.05366 0.00000 0.00002 -0.00001 0.00000 2.05367 R64 2.05088 0.00000 -0.00005 0.00003 -0.00002 2.05086 A1 1.25882 0.00003 0.00023 0.00010 0.00033 1.25916 A2 2.10033 -0.00004 -0.00042 -0.00017 -0.00059 2.09975 A3 1.55675 0.00002 -0.00009 0.00007 -0.00002 1.55673 A4 2.19472 0.00002 0.00039 0.00024 0.00062 2.19534 A5 1.65753 -0.00002 -0.00012 0.00001 -0.00012 1.65741 A6 2.81395 0.00004 0.00017 0.00017 0.00033 2.81428 A7 1.61497 0.00001 0.00033 0.00003 0.00037 1.61534 A8 1.67843 -0.00001 -0.00025 -0.00011 -0.00036 1.67807 A9 1.96266 0.00002 0.00015 -0.00004 0.00011 1.96278 A10 1.69478 -0.00003 -0.00016 -0.00010 -0.00026 1.69452 A11 1.82172 -0.00004 -0.00030 -0.00015 -0.00045 1.82127 A12 1.74671 -0.00001 -0.00015 -0.00024 -0.00039 1.74633 A13 1.94371 -0.00000 0.00002 0.00006 0.00007 1.94379 A14 1.85190 0.00000 -0.00002 0.00006 0.00004 1.85193 A15 2.12358 0.00001 0.00015 0.00005 0.00020 2.12378 A16 1.90153 -0.00000 -0.00011 0.00002 -0.00009 1.90144 A17 1.87797 -0.00000 0.00008 0.00004 0.00012 1.87809 A18 1.45136 0.00003 0.00017 0.00029 0.00045 1.45182 A19 2.03043 -0.00001 0.00044 -0.00014 0.00030 2.03073 A20 1.92361 0.00001 -0.00009 0.00031 0.00023 1.92383 A21 2.10364 -0.00002 -0.00003 -0.00003 -0.00006 2.10358 A22 1.97340 0.00001 -0.00008 -0.00004 -0.00011 1.97328 A23 1.93305 -0.00001 -0.00027 -0.00023 -0.00051 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D150 -0.00400 0.00000 -0.00016 0.00016 0.00001 -0.00399 D151 3.11011 -0.00001 0.00008 -0.00011 -0.00003 3.11008 D152 -0.03100 -0.00001 0.00007 -0.00020 -0.00013 -0.03114 D153 0.00385 -0.00000 -0.00004 0.00003 -0.00002 0.00384 D154 -3.13726 -0.00001 -0.00006 -0.00006 -0.00012 -3.13738 D155 3.14020 0.00001 -0.00004 0.00010 0.00006 3.14026 D156 -0.01393 0.00001 0.00031 0.00011 0.00042 -0.01351 D157 -0.03677 0.00000 0.00009 -0.00004 0.00006 -0.03671 D158 3.09229 0.00000 0.00045 -0.00003 0.00042 3.09270 D159 0.02585 -0.00000 -0.00002 -0.00006 -0.00008 0.02577 D160 -3.12520 0.00000 -0.00014 0.00008 -0.00005 -3.12525 D161 -3.11622 0.00001 0.00000 0.00003 0.00003 -3.11620 D162 0.01592 0.00001 -0.00012 0.00017 0.00005 0.01597 D163 -0.02271 0.00000 0.00003 0.00011 0.00013 -0.02258 D164 3.12726 0.00000 -0.00036 0.00025 -0.00011 3.12714 D165 3.12840 0.00000 0.00015 -0.00004 0.00011 3.12851 D166 -0.00481 0.00000 -0.00024 0.00010 -0.00014 -0.00495 D167 -0.01017 -0.00001 0.00002 -0.00012 -0.00009 -0.01027 D168 -3.13342 0.00000 0.00012 0.00002 0.00014 -3.13328 D169 3.12305 -0.00000 0.00041 -0.00026 0.00015 3.12320 D170 -0.00019 0.00000 0.00051 -0.00012 0.00038 0.00019 D171 0.04025 0.00000 -0.00009 0.00009 -0.00000 0.04025 D172 -3.08892 -0.00000 -0.00044 0.00007 -0.00036 -3.08928 D173 -3.11958 -0.00001 -0.00018 -0.00005 -0.00023 -3.11981 D174 0.03443 -0.00001 -0.00053 -0.00007 -0.00059 0.03384 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003419 0.001800 NO RMS Displacement 0.000915 0.001200 YES Predicted change in Energy=-3.135384D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.766173 0.299422 -0.256447 2 8 0 0.182411 1.544438 -0.854319 3 6 0 1.303258 0.867359 -1.500122 4 6 0 0.994733 -0.572933 -1.125598 5 6 0 1.880678 -1.315212 -0.206321 6 8 0 2.661746 -0.854097 0.603551 7 8 0 1.660626 -2.664918 -0.318303 8 6 0 2.377481 -3.489710 0.621829 9 6 0 2.014968 -4.935343 0.333069 10 1 0 0.940232 -5.103824 0.460695 11 1 0 2.286713 -5.210336 -0.691453 12 1 0 2.549666 -5.599763 1.021042 13 1 0 3.451328 -3.309218 0.507870 14 1 0 2.100290 -3.193839 1.639073 15 1 0 0.726318 -1.188008 -1.982271 16 6 0 2.623720 1.518318 -1.139565 17 6 0 3.795384 1.060223 -1.756669 18 6 0 5.020244 1.670719 -1.499401 19 6 0 5.091860 2.758727 -0.625436 20 6 0 3.927975 3.228224 -0.018663 21 6 0 2.699657 2.614784 -0.277242 22 1 0 1.793008 2.993200 0.182515 23 1 0 3.970882 4.078879 0.657023 24 1 0 6.046919 3.236904 -0.424347 25 1 0 5.920432 1.297628 -1.981207 26 1 0 3.748331 0.213007 -2.437836 27 1 0 1.154397 0.994441 -2.580349 28 6 0 -0.460663 -0.374794 1.433861 29 6 0 0.347146 0.381394 2.294670 30 6 0 0.620582 -0.072971 3.583745 31 6 0 0.091178 -1.284981 4.029624 32 6 0 -0.711971 -2.043191 3.176829 33 6 0 -0.985063 -1.594812 1.882261 34 1 0 -1.618200 -2.192857 1.235140 35 1 0 -1.134682 -2.985010 3.517235 36 1 0 0.303753 -1.636722 5.035575 37 1 0 1.254466 0.519989 4.237038 38 1 0 0.773951 1.320139 1.955478 39 6 0 -2.071966 1.582592 0.268777 40 6 0 -2.110668 2.896060 -0.228255 41 6 0 -3.114400 3.786376 0.164605 42 6 0 -4.104185 3.383375 1.059844 43 6 0 -4.083956 2.080301 1.560419 44 6 0 -3.080300 1.195292 1.167948 45 1 0 -3.084164 0.189644 1.578496 46 1 0 -4.848076 1.751893 2.260525 47 1 0 -4.883016 4.076858 1.366608 48 1 0 -3.116860 4.798868 -0.231705 49 1 0 -1.347298 3.226570 -0.921575 50 6 0 -1.898575 -0.783160 -1.259345 51 6 0 -3.016543 -0.239181 -1.909332 52 6 0 -3.845509 -1.045225 -2.692936 53 6 0 -3.587985 -2.409820 -2.813610 54 6 0 -2.479435 -2.962940 -2.167885 55 6 0 -1.627667 -2.154576 -1.416922 56 1 0 -0.744603 -2.592616 -0.962906 57 1 0 -2.265933 -4.024327 -2.262269 58 1 0 -4.241072 -3.038929 -3.412581 59 1 0 -4.697948 -0.602198 -3.200777 60 1 0 -3.244362 0.815537 -1.806810 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1486591 0.1147925 0.0960787 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3638.1638502424 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.51D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93710/Gau-95540.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000032 -0.000065 0.000179 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1688.33660074 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T 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 15 0.000150293 -0.000047129 -0.000015075 2 8 -0.000074561 -0.000015860 0.000005105 3 6 0.000045405 -0.000022339 -0.000031772 4 6 -0.000101365 0.000130341 0.000040664 5 6 0.000001872 -0.000099428 0.000042624 6 8 0.000005151 0.000057022 -0.000032657 7 8 0.000001962 -0.000004361 -0.000026432 8 6 -0.000004207 0.000005017 -0.000000943 9 6 0.000005749 -0.000003858 0.000000351 10 1 -0.000003589 -0.000000596 0.000000493 11 1 0.000000029 0.000000392 -0.000001645 12 1 -0.000001849 -0.000001846 -0.000000979 13 1 0.000003161 -0.000002261 0.000003213 14 1 -0.000000631 -0.000002750 -0.000002866 15 1 0.000031182 -0.000020550 -0.000012252 16 6 0.000001415 0.000002136 -0.000011127 17 6 0.000008962 -0.000012307 -0.000001109 18 6 -0.000001834 0.000006771 -0.000001317 19 6 -0.000007588 0.000001225 0.000000757 20 6 0.000009206 -0.000004503 0.000002921 21 6 -0.000006223 0.000005380 0.000014937 22 1 0.000001881 -0.000003277 -0.000004017 23 1 -0.000001081 -0.000000171 0.000001199 24 1 0.000001703 -0.000001771 0.000000228 25 1 0.000001723 -0.000001617 -0.000001135 26 1 0.000000929 0.000000094 -0.000000154 27 1 -0.000010700 0.000002916 0.000006865 28 6 -0.000010547 0.000010053 0.000000652 29 6 -0.000008366 -0.000011096 0.000002300 30 6 0.000006260 0.000003372 0.000004608 31 6 -0.000004549 0.000006902 0.000001598 32 6 -0.000000970 -0.000000441 -0.000000520 33 6 -0.000003409 0.000000983 0.000009469 34 1 0.000008470 -0.000000093 0.000002416 35 1 -0.000002367 -0.000003431 -0.000000998 36 1 0.000000694 -0.000002013 -0.000001613 37 1 -0.000005241 -0.000002412 -0.000000764 38 1 0.000002921 0.000002957 0.000002646 39 6 -0.000025950 0.000005902 0.000020391 40 6 0.000003928 0.000000741 0.000005742 41 6 -0.000010749 -0.000004825 -0.000013237 42 6 -0.000001075 0.000006081 0.000016782 43 6 0.000014364 0.000003922 -0.000009826 44 6 -0.000004459 0.000005091 0.000002211 45 1 0.000002513 0.000000145 -0.000003376 46 1 -0.000001446 -0.000004560 -0.000000643 47 1 -0.000000269 0.000000786 -0.000001963 48 1 0.000006588 0.000004374 0.000004746 49 1 0.000003539 0.000000783 0.000004109 50 6 -0.000022134 -0.000013061 -0.000011268 51 6 0.000007528 0.000021633 0.000005123 52 6 -0.000002846 -0.000006324 0.000002218 53 6 -0.000004992 -0.000001135 -0.000003254 54 6 0.000000976 -0.000014612 0.000003349 55 6 -0.000005211 0.000027764 -0.000014314 56 1 0.000003191 -0.000003649 0.000000661 57 1 -0.000001058 -0.000003951 -0.000001751 58 1 0.000005019 0.000006603 0.000006306 59 1 0.000002457 0.000004148 -0.000001236 60 1 -0.000009804 -0.000007308 -0.000006442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150293 RMS 0.000022250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065499 RMS 0.000008116 Search for a local minimum. Step number 23 out of a maximum of 359 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 14 15 16 17 18 19 20 21 22 23 DE= -5.46D-07 DEPred=-3.14D-07 R= 1.74D+00 Trust test= 1.74D+00 RLast= 5.64D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 ITU= 1 1 0 Eigenvalues --- 0.00185 0.00310 0.00312 0.00491 0.00644 Eigenvalues --- 0.00691 0.00892 0.01247 0.01421 0.01597 Eigenvalues --- 0.01663 0.01890 0.02031 0.02148 0.02215 Eigenvalues --- 0.02302 0.02533 0.02646 0.02786 0.02821 Eigenvalues --- 0.02828 0.02836 0.02841 0.02842 0.02843 Eigenvalues --- 0.02846 0.02850 0.02852 0.02854 0.02857 Eigenvalues --- 0.02858 0.02859 0.02860 0.02861 0.02864 Eigenvalues --- 0.02866 0.02868 0.02869 0.02871 0.02872 Eigenvalues --- 0.02872 0.02875 0.02877 0.02886 0.02910 Eigenvalues --- 0.02924 0.03011 0.03344 0.03903 0.04173 Eigenvalues --- 0.04627 0.05203 0.05461 0.05493 0.05602 Eigenvalues --- 0.05640 0.05981 0.06232 0.07706 0.09053 Eigenvalues --- 0.09754 0.11356 0.13189 0.13670 0.15177 Eigenvalues --- 0.15805 0.15933 0.15959 0.15984 0.15992 Eigenvalues --- 0.15996 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16004 0.16007 0.16012 0.16029 0.16037 Eigenvalues --- 0.16073 0.16124 0.16150 0.17131 0.18563 Eigenvalues --- 0.20149 0.21917 0.21970 0.21987 0.21996 Eigenvalues --- 0.22005 0.22008 0.22019 0.22028 0.22059 Eigenvalues --- 0.22186 0.22701 0.22881 0.23256 0.23549 Eigenvalues --- 0.23732 0.24144 0.24313 0.25087 0.25610 Eigenvalues --- 0.26062 0.27167 0.27628 0.28681 0.28906 Eigenvalues --- 0.29053 0.30869 0.31677 0.31778 0.32028 Eigenvalues --- 0.32036 0.32085 0.32126 0.32167 0.32854 Eigenvalues --- 0.33018 0.33084 0.33130 0.33179 0.33206 Eigenvalues --- 0.33238 0.33245 0.33260 0.33268 0.33278 Eigenvalues --- 0.33293 0.33303 0.33306 0.33314 0.33500 Eigenvalues --- 0.33649 0.33657 0.34245 0.34439 0.34643 Eigenvalues --- 0.37719 0.38178 0.42729 0.50361 0.50432 Eigenvalues --- 0.50506 0.50637 0.50692 0.50843 0.51208 Eigenvalues --- 0.51435 0.52476 0.54358 0.55943 0.56182 Eigenvalues --- 0.56368 0.56419 0.56529 0.56591 0.56651 Eigenvalues --- 0.56728 0.56759 0.56868 0.56892 0.56969 Eigenvalues --- 0.56974 0.57089 0.57444 1.01628 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.39012695D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.82127 -0.78678 -0.21598 0.16037 0.10942 RFO-DIIS coefs: -0.08157 -0.03146 0.02684 -0.00212 0.00000 Iteration 1 RMS(Cart)= 0.00061940 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16625 -0.00001 0.00013 -0.00000 0.00013 3.16638 R2 4.06059 -0.00005 -0.00123 -0.00050 -0.00173 4.05886 R3 3.48707 -0.00001 0.00010 -0.00005 0.00005 3.48712 R4 3.59916 0.00002 0.00027 0.00007 0.00034 3.59950 R5 3.51516 0.00002 0.00004 0.00015 0.00019 3.51534 R6 2.75913 0.00003 0.00020 -0.00004 0.00016 2.75929 R7 2.87207 -0.00002 -0.00003 0.00005 0.00003 2.87210 R8 2.86427 0.00001 -0.00004 -0.00000 -0.00004 2.86423 R9 2.07457 0.00000 -0.00001 0.00002 0.00000 2.07457 R10 2.79075 0.00005 0.00026 0.00014 0.00040 2.79115 R11 2.05646 0.00000 0.00004 0.00000 0.00004 2.05650 R12 2.29785 -0.00007 -0.00007 -0.00004 -0.00011 2.29775 R13 2.59290 0.00002 -0.00006 0.00002 -0.00004 2.59285 R14 2.72410 0.00000 0.00006 0.00000 0.00006 2.72416 R15 2.86881 0.00000 0.00000 -0.00001 -0.00001 2.86880 R16 2.06898 0.00001 -0.00000 0.00000 0.00000 2.06898 R17 2.06937 0.00000 -0.00003 0.00003 0.00000 2.06937 R18 2.06986 0.00000 0.00000 -0.00000 0.00000 2.06986 R19 2.06933 0.00000 -0.00000 0.00000 -0.00000 2.06932 R20 2.07066 0.00000 -0.00001 0.00001 0.00000 2.07066 R21 2.64795 0.00001 0.00002 0.00000 0.00003 2.64798 R22 2.63995 0.00001 0.00000 0.00002 0.00002 2.63997 R23 2.63152 -0.00000 -0.00002 0.00001 -0.00001 2.63151 R24 2.05623 0.00000 0.00000 -0.00001 -0.00001 2.05622 R25 2.64069 0.00000 0.00000 0.00001 0.00001 2.64070 R26 2.05422 0.00000 -0.00000 0.00001 0.00000 2.05422 R27 2.63427 -0.00001 -0.00002 0.00001 -0.00001 2.63426 R28 2.05384 0.00000 0.00000 0.00000 0.00000 2.05384 R29 2.64017 0.00001 0.00000 0.00001 0.00001 2.64018 R30 2.05451 0.00000 -0.00000 0.00001 0.00000 2.05451 R31 2.04980 -0.00000 -0.00001 0.00000 -0.00001 2.04979 R32 2.64924 0.00001 -0.00000 0.00001 0.00001 2.64924 R33 2.64865 -0.00001 -0.00005 0.00001 -0.00004 2.64861 R34 2.63407 -0.00000 0.00001 -0.00001 0.00001 2.63408 R35 2.05142 0.00000 -0.00002 0.00003 0.00001 2.05144 R36 2.63754 0.00000 -0.00002 0.00002 -0.00000 2.63754 R37 2.05294 0.00000 0.00000 0.00001 0.00001 2.05295 R38 2.63696 -0.00000 0.00000 0.00000 0.00001 2.63696 R39 2.05350 0.00000 0.00000 0.00000 0.00001 2.05351 R40 2.63989 0.00000 0.00001 0.00001 0.00001 2.63991 R41 2.05414 0.00000 -0.00000 0.00000 0.00000 2.05415 R42 2.05041 0.00000 0.00002 -0.00001 0.00001 2.05041 R43 2.65487 0.00000 0.00007 -0.00005 0.00002 2.65490 R44 2.65589 -0.00000 0.00006 -0.00003 0.00004 2.65592 R45 2.64189 0.00000 0.00001 0.00001 0.00002 2.64191 R46 2.04638 0.00000 0.00001 -0.00000 0.00001 2.04638 R47 2.63448 -0.00000 -0.00003 0.00000 -0.00002 2.63446 R48 2.05469 0.00000 0.00000 0.00001 0.00001 2.05470 R49 2.63817 0.00001 0.00002 0.00002 0.00004 2.63822 R50 2.05416 -0.00000 -0.00000 -0.00000 -0.00000 2.05416 R51 2.63520 -0.00001 -0.00009 0.00004 -0.00005 2.63515 R52 2.05440 0.00000 0.00001 0.00000 0.00001 2.05441 R53 2.05267 0.00000 0.00002 -0.00000 0.00002 2.05269 R54 2.65118 0.00001 -0.00000 0.00003 0.00003 2.65120 R55 2.65841 0.00000 0.00007 -0.00001 0.00005 2.65846 R56 2.63949 -0.00000 -0.00006 0.00003 -0.00002 2.63946 R57 2.04828 0.00000 0.00001 -0.00002 -0.00001 2.04827 R58 2.63412 -0.00000 0.00003 -0.00002 0.00002 2.63413 R59 2.05349 0.00000 -0.00001 0.00001 0.00000 2.05349 R60 2.64007 0.00001 -0.00004 0.00002 -0.00002 2.64005 R61 2.05370 0.00000 0.00001 -0.00000 0.00001 2.05370 R62 2.63405 -0.00001 -0.00000 -0.00001 -0.00001 2.63405 R63 2.05367 0.00000 -0.00000 0.00001 0.00000 2.05367 R64 2.05086 0.00000 0.00002 -0.00002 -0.00000 2.05086 A1 1.25916 0.00001 0.00017 0.00013 0.00031 1.25946 A2 2.09975 -0.00001 -0.00046 -0.00004 -0.00050 2.09924 A3 1.55673 -0.00001 -0.00015 -0.00015 -0.00030 1.55643 A4 2.19534 0.00001 0.00051 0.00010 0.00061 2.19595 A5 1.65741 0.00000 0.00006 0.00018 0.00024 1.65765 A6 2.81428 -0.00000 0.00001 -0.00002 -0.00001 2.81426 A7 1.61534 0.00001 0.00028 -0.00002 0.00026 1.61560 A8 1.67807 -0.00000 -0.00011 -0.00012 -0.00023 1.67784 A9 1.96278 0.00000 0.00008 0.00001 0.00009 1.96287 A10 1.69452 -0.00001 -0.00027 -0.00002 -0.00028 1.69423 A11 1.82127 -0.00002 -0.00028 -0.00015 -0.00043 1.82083 A12 1.74633 -0.00001 -0.00025 0.00000 -0.00025 1.74607 A13 1.94379 -0.00000 0.00005 -0.00002 0.00003 1.94382 A14 1.85193 0.00000 -0.00008 0.00002 -0.00006 1.85187 A15 2.12378 0.00001 0.00017 -0.00002 0.00015 2.12393 A16 1.90144 0.00000 -0.00002 0.00006 0.00005 1.90148 A17 1.87809 -0.00000 0.00008 -0.00003 0.00005 1.87814 A18 1.45182 0.00001 0.00030 0.00003 0.00033 1.45214 A19 2.03073 -0.00001 0.00008 -0.00005 0.00003 2.03076 A20 1.92383 0.00001 0.00032 0.00022 0.00054 1.92437 A21 2.10358 -0.00002 -0.00002 -0.00031 -0.00033 2.10325 A22 1.97328 0.00001 0.00003 0.00007 0.00010 1.97338 A23 1.93254 -0.00000 -0.00046 0.00007 -0.00039 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0.00000 0.00009 0.00002 0.00011 -3.13751 D150 -0.00399 0.00000 0.00013 0.00004 0.00017 -0.00382 D151 3.11008 -0.00001 -0.00031 -0.00002 -0.00033 3.10974 D152 -0.03114 -0.00001 -0.00056 0.00006 -0.00050 -0.03164 D153 0.00384 -0.00000 -0.00009 0.00001 -0.00008 0.00376 D154 -3.13738 -0.00001 -0.00034 0.00010 -0.00024 -3.13762 D155 3.14026 0.00000 0.00033 -0.00003 0.00030 3.14056 D156 -0.01351 0.00000 0.00041 -0.00003 0.00039 -0.01312 D157 -0.03671 0.00000 0.00011 -0.00006 0.00005 -0.03667 D158 3.09270 -0.00000 0.00019 -0.00006 0.00013 3.09284 D159 0.02577 0.00000 -0.00009 0.00008 -0.00001 0.02576 D160 -3.12525 0.00000 0.00005 0.00002 0.00007 -3.12518 D161 -3.11620 0.00000 0.00016 -0.00001 0.00015 -3.11604 D162 0.01597 0.00001 0.00030 -0.00007 0.00023 0.01620 D163 -0.02258 0.00000 0.00025 -0.00012 0.00013 -0.02245 D164 3.12714 0.00000 0.00019 -0.00002 0.00016 3.12731 D165 3.12851 0.00000 0.00011 -0.00006 0.00005 3.12856 D166 -0.00495 0.00000 0.00005 0.00004 0.00008 -0.00487 D167 -0.01027 -0.00000 -0.00023 0.00007 -0.00016 -0.01043 D168 -3.13328 -0.00000 0.00011 -0.00010 0.00001 -3.13327 D169 3.12320 -0.00001 -0.00017 -0.00003 -0.00020 3.12301 D170 0.00019 -0.00000 0.00018 -0.00020 -0.00002 0.00017 D171 0.04025 0.00000 0.00005 0.00002 0.00008 0.04033 D172 -3.08928 0.00000 -0.00003 0.00002 -0.00001 -3.08929 D173 -3.11981 -0.00000 -0.00029 0.00019 -0.00010 -3.11991 D174 0.03384 0.00000 -0.00037 0.00019 -0.00018 0.03366 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002931 0.001800 NO RMS Displacement 0.000619 0.001200 YES Predicted change in Energy=-1.516240D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.765914 0.299191 -0.256490 2 8 0 0.182699 1.544735 -0.853401 3 6 0 1.303287 0.867574 -1.499758 4 6 0 0.994276 -0.572655 -1.125341 5 6 0 1.880429 -1.315040 -0.206012 6 8 0 2.661760 -0.853954 0.603539 7 8 0 1.660229 -2.664713 -0.317804 8 6 0 2.377599 -3.489506 0.621983 9 6 0 2.015340 -4.935182 0.333138 10 1 0 0.940669 -5.103882 0.461030 11 1 0 2.286883 -5.210016 -0.691480 12 1 0 2.550337 -5.599562 1.020920 13 1 0 3.451357 -3.308702 0.507678 14 1 0 2.100651 -3.193849 1.639356 15 1 0 0.726440 -1.187876 -1.982118 16 6 0 2.623981 1.518166 -1.139479 17 6 0 3.795539 1.059366 -1.756292 18 6 0 5.020561 1.669676 -1.499385 19 6 0 5.092484 2.758172 -0.626046 20 6 0 3.928737 3.228359 -0.019558 21 6 0 2.700233 2.615134 -0.277805 22 1 0 1.793691 2.994036 0.181753 23 1 0 3.971890 4.079378 0.655655 24 1 0 6.047687 3.236175 -0.425212 25 1 0 5.920650 1.296040 -1.980953 26 1 0 3.748259 0.211789 -2.436991 27 1 0 1.154036 0.994952 -2.579897 28 6 0 -0.460630 -0.374787 1.433982 29 6 0 0.346635 0.381905 2.294864 30 6 0 0.619876 -0.072129 3.584100 31 6 0 0.090822 -1.284277 4.030019 32 6 0 -0.711772 -2.042983 3.177137 33 6 0 -0.984677 -1.594918 1.882413 34 1 0 -1.617406 -2.193272 1.235173 35 1 0 -1.134173 -2.984914 3.517621 36 1 0 0.303327 -1.635806 5.036063 37 1 0 1.253241 0.521219 4.237550 38 1 0 0.773116 1.320765 1.955561 39 6 0 -2.071904 1.582393 0.268818 40 6 0 -2.110791 2.895860 -0.228240 41 6 0 -3.114792 3.785996 0.164384 42 6 0 -4.104662 3.382865 1.059449 43 6 0 -4.084249 2.079786 1.560067 44 6 0 -3.080388 1.194963 1.167794 45 1 0 -3.084201 0.189284 1.578288 46 1 0 -4.848395 1.751261 2.260099 47 1 0 -4.883712 4.076169 1.366061 48 1 0 -3.117362 4.798436 -0.232075 49 1 0 -1.347355 3.226536 -0.921415 50 6 0 -1.898720 -0.783171 -1.259351 51 6 0 -3.016771 -0.239132 -1.909173 52 6 0 -3.845682 -1.045000 -2.692995 53 6 0 -3.588054 -2.409545 -2.814113 54 6 0 -2.479534 -2.962795 -2.168470 55 6 0 -1.627807 -2.154570 -1.417318 56 1 0 -0.744775 -2.592740 -0.963370 57 1 0 -2.265912 -4.024130 -2.263182 58 1 0 -4.241050 -3.038454 -3.413398 59 1 0 -4.698143 -0.601905 -3.200744 60 1 0 -3.244734 0.815503 -1.806182 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1486689 0.1147789 0.0960774 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3638.1581269959 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.51D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93710/Gau-95540.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 0.000013 0.000004 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. SCF Done: E(RB3LYP) = -1688.33660101 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T 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 15 0.000030840 -0.000052712 -0.000000369 2 8 0.000009260 -0.000009237 -0.000008304 3 6 -0.000013869 -0.000002833 -0.000000783 4 6 -0.000016821 0.000067556 0.000004058 5 6 -0.000006906 -0.000037598 0.000019867 6 8 -0.000007432 0.000019664 -0.000006316 7 8 0.000005104 0.000004149 -0.000018604 8 6 -0.000003952 0.000006641 0.000003810 9 6 -0.000000842 -0.000000408 0.000000175 10 1 -0.000001030 0.000000131 -0.000001225 11 1 -0.000000304 -0.000000036 -0.000001172 12 1 -0.000001159 -0.000001419 0.000000922 13 1 0.000000479 -0.000002282 -0.000000074 14 1 0.000000191 -0.000001592 -0.000001042 15 1 0.000010451 -0.000009557 -0.000002277 16 6 0.000012882 -0.000006813 0.000003215 17 6 -0.000000857 -0.000002640 0.000001384 18 6 -0.000001184 0.000001928 -0.000000237 19 6 -0.000002641 0.000000762 0.000000522 20 6 0.000004643 -0.000000727 -0.000001156 21 6 -0.000001052 0.000004427 0.000007432 22 1 -0.000000066 -0.000003373 -0.000003637 23 1 -0.000000912 0.000001255 0.000000869 24 1 0.000001275 -0.000000223 -0.000000378 25 1 0.000000844 -0.000001043 -0.000001090 26 1 0.000002028 -0.000000260 -0.000002475 27 1 0.000001764 -0.000001314 0.000003508 28 6 -0.000005221 0.000016525 0.000007335 29 6 -0.000008517 -0.000012527 -0.000005399 30 6 0.000001953 0.000004770 0.000011055 31 6 0.000003017 0.000004629 -0.000008955 32 6 -0.000001467 -0.000004074 0.000004570 33 6 -0.000004351 0.000000940 0.000001663 34 1 0.000008899 -0.000002931 -0.000001266 35 1 -0.000001507 -0.000000321 -0.000000277 36 1 -0.000004358 0.000000728 0.000000064 37 1 0.000000723 -0.000000003 0.000000571 38 1 -0.000001183 -0.000000992 -0.000001820 39 6 -0.000033895 0.000025547 0.000011796 40 6 0.000007162 -0.000004990 -0.000005620 41 6 0.000000052 -0.000001768 -0.000003364 42 6 0.000001994 0.000000117 -0.000004347 43 6 -0.000010681 0.000004424 0.000004742 44 6 0.000027223 -0.000000409 -0.000000775 45 1 -0.000000426 -0.000001256 0.000000402 46 1 -0.000000625 -0.000000238 0.000000769 47 1 0.000000673 0.000001614 0.000002097 48 1 0.000000282 0.000000412 0.000001647 49 1 0.000002613 0.000002670 0.000000960 50 6 0.000012183 -0.000000816 -0.000031111 51 6 -0.000004768 -0.000006650 0.000012003 52 6 0.000005982 0.000001493 -0.000007133 53 6 -0.000012728 0.000006607 0.000003132 54 6 0.000011675 -0.000011706 0.000007705 55 6 -0.000018342 0.000011962 0.000000440 56 1 0.000007956 -0.000006279 0.000002695 57 1 -0.000005666 -0.000003442 -0.000004173 58 1 0.000003999 0.000001086 0.000002179 59 1 -0.000000131 0.000000517 0.000000786 60 1 -0.000003252 0.000001912 0.000001009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067556 RMS 0.000010323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020226 RMS 0.000004262 Search for a local minimum. Step number 24 out of a maximum of 359 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 14 15 16 17 18 19 20 21 22 23 24 DE= -2.69D-07 DEPred=-1.52D-07 R= 1.77D+00 Trust test= 1.77D+00 RLast= 5.05D-03 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 ITU= 1 1 1 0 Eigenvalues --- 0.00182 0.00297 0.00311 0.00490 0.00637 Eigenvalues --- 0.00729 0.00886 0.01096 0.01375 0.01620 Eigenvalues --- 0.01684 0.01815 0.02030 0.02177 0.02197 Eigenvalues --- 0.02367 0.02513 0.02608 0.02799 0.02823 Eigenvalues --- 0.02828 0.02837 0.02841 0.02842 0.02844 Eigenvalues --- 0.02847 0.02850 0.02852 0.02854 0.02857 Eigenvalues --- 0.02858 0.02859 0.02860 0.02864 0.02864 Eigenvalues --- 0.02866 0.02868 0.02869 0.02872 0.02872 Eigenvalues --- 0.02872 0.02875 0.02878 0.02891 0.02907 Eigenvalues --- 0.02934 0.02977 0.03318 0.03906 0.03913 Eigenvalues --- 0.04648 0.05007 0.05301 0.05492 0.05547 Eigenvalues --- 0.05608 0.05830 0.06302 0.07768 0.09126 Eigenvalues --- 0.09799 0.11356 0.13207 0.13667 0.15163 Eigenvalues --- 0.15847 0.15944 0.15963 0.15979 0.15992 Eigenvalues --- 0.15997 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16002 Eigenvalues --- 0.16004 0.16006 0.16012 0.16024 0.16036 Eigenvalues --- 0.16075 0.16126 0.16211 0.17102 0.18505 Eigenvalues --- 0.20219 0.21860 0.21972 0.21984 0.21997 Eigenvalues --- 0.22004 0.22006 0.22012 0.22034 0.22060 Eigenvalues --- 0.22143 0.22739 0.22877 0.23373 0.23581 Eigenvalues --- 0.23786 0.24134 0.24400 0.25059 0.25921 Eigenvalues --- 0.26128 0.27133 0.27708 0.28875 0.28953 Eigenvalues --- 0.29056 0.30613 0.31665 0.31780 0.32008 Eigenvalues --- 0.32035 0.32093 0.32123 0.32172 0.32840 Eigenvalues --- 0.33005 0.33110 0.33158 0.33179 0.33205 Eigenvalues --- 0.33238 0.33244 0.33259 0.33270 0.33278 Eigenvalues --- 0.33293 0.33304 0.33307 0.33314 0.33506 Eigenvalues --- 0.33650 0.33678 0.34261 0.34500 0.34699 Eigenvalues --- 0.36375 0.38217 0.42792 0.50314 0.50433 Eigenvalues --- 0.50508 0.50606 0.50722 0.50764 0.51383 Eigenvalues --- 0.51522 0.52167 0.54451 0.55953 0.56206 Eigenvalues --- 0.56324 0.56415 0.56546 0.56604 0.56675 Eigenvalues --- 0.56722 0.56737 0.56876 0.56938 0.56972 Eigenvalues --- 0.57015 0.57197 0.57467 0.99986 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.18023929D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.42407 -0.23304 -0.31401 0.08277 0.08716 RFO-DIIS coefs: -0.04695 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00073068 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16638 0.00000 0.00004 0.00002 0.00006 3.16643 R2 4.05886 -0.00002 -0.00073 0.00001 -0.00072 4.05814 R3 3.48712 -0.00001 -0.00001 0.00001 0.00000 3.48712 R4 3.59950 0.00001 0.00018 -0.00002 0.00017 3.59967 R5 3.51534 0.00000 0.00006 0.00003 0.00009 3.51543 R6 2.75929 -0.00001 0.00013 -0.00010 0.00003 2.75931 R7 2.87210 -0.00000 -0.00002 0.00003 0.00001 2.87211 R8 2.86423 0.00001 0.00000 0.00001 0.00001 2.86424 R9 2.07457 0.00000 -0.00000 0.00001 0.00000 2.07458 R10 2.79115 0.00000 0.00020 -0.00007 0.00014 2.79129 R11 2.05650 -0.00000 0.00003 -0.00002 0.00001 2.05651 R12 2.29775 -0.00002 -0.00007 0.00002 -0.00005 2.29769 R13 2.59285 0.00002 -0.00000 0.00002 0.00001 2.59287 R14 2.72416 -0.00001 0.00002 -0.00001 0.00001 2.72417 R15 2.86880 -0.00000 0.00000 -0.00001 -0.00000 2.86880 R16 2.06898 0.00000 0.00001 -0.00001 0.00000 2.06898 R17 2.06937 0.00000 0.00000 -0.00000 -0.00000 2.06936 R18 2.06986 0.00000 0.00000 0.00000 0.00000 2.06986 R19 2.06932 0.00000 0.00000 0.00000 0.00000 2.06933 R20 2.07066 -0.00000 0.00000 -0.00001 -0.00000 2.07066 R21 2.64798 -0.00000 0.00001 -0.00001 0.00000 2.64798 R22 2.63997 0.00000 0.00001 -0.00001 0.00000 2.63997 R23 2.63151 -0.00000 -0.00002 0.00001 -0.00001 2.63150 R24 2.05622 0.00000 0.00000 0.00000 0.00001 2.05623 R25 2.64070 -0.00000 -0.00000 0.00000 -0.00000 2.64070 R26 2.05422 0.00000 0.00000 -0.00000 0.00000 2.05423 R27 2.63426 -0.00000 -0.00002 0.00001 -0.00001 2.63425 R28 2.05384 0.00000 0.00001 -0.00000 0.00000 2.05384 R29 2.64018 -0.00000 0.00000 -0.00000 -0.00000 2.64018 R30 2.05451 0.00000 0.00000 -0.00000 0.00000 2.05452 R31 2.04979 0.00000 -0.00001 0.00001 -0.00000 2.04979 R32 2.64924 0.00001 0.00000 0.00001 0.00001 2.64926 R33 2.64861 0.00000 -0.00004 0.00002 -0.00002 2.64859 R34 2.63408 -0.00001 -0.00001 -0.00001 -0.00001 2.63406 R35 2.05144 -0.00000 0.00001 -0.00001 -0.00000 2.05143 R36 2.63754 0.00001 -0.00001 0.00001 0.00001 2.63754 R37 2.05295 0.00000 0.00001 -0.00000 0.00000 2.05295 R38 2.63696 -0.00001 -0.00001 -0.00001 -0.00001 2.63695 R39 2.05351 0.00000 0.00001 -0.00000 0.00000 2.05351 R40 2.63991 -0.00000 -0.00000 0.00000 0.00000 2.63991 R41 2.05415 0.00000 0.00000 -0.00000 0.00000 2.05415 R42 2.05041 -0.00000 0.00001 -0.00001 0.00000 2.05041 R43 2.65490 -0.00001 0.00001 -0.00003 -0.00002 2.65488 R44 2.65592 -0.00001 0.00001 -0.00002 -0.00001 2.65591 R45 2.64191 0.00000 0.00001 0.00000 0.00001 2.64192 R46 2.04638 0.00000 0.00000 -0.00000 0.00000 2.04639 R47 2.63446 0.00000 -0.00002 0.00001 -0.00001 2.63445 R48 2.05470 0.00000 0.00001 -0.00000 0.00001 2.05470 R49 2.63822 -0.00000 0.00002 -0.00001 0.00001 2.63822 R50 2.05416 0.00000 0.00000 0.00000 0.00000 2.05416 R51 2.63515 0.00001 -0.00004 0.00003 -0.00001 2.63514 R52 2.05441 0.00000 0.00001 -0.00000 0.00000 2.05442 R53 2.05269 0.00000 0.00001 0.00000 0.00002 2.05271 R54 2.65120 0.00000 0.00001 0.00000 0.00001 2.65121 R55 2.65846 -0.00001 0.00002 -0.00003 -0.00001 2.65846 R56 2.63946 0.00000 -0.00003 0.00002 -0.00001 2.63946 R57 2.04827 0.00000 0.00001 -0.00000 0.00000 2.04827 R58 2.63413 -0.00000 0.00000 -0.00001 -0.00001 2.63413 R59 2.05349 0.00000 0.00000 0.00000 0.00000 2.05349 R60 2.64005 0.00001 -0.00001 0.00002 0.00000 2.64005 R61 2.05370 0.00000 0.00001 -0.00001 0.00000 2.05370 R62 2.63405 -0.00001 -0.00002 0.00000 -0.00002 2.63403 R63 2.05367 -0.00000 0.00000 -0.00000 0.00000 2.05367 R64 2.05086 0.00001 0.00002 0.00001 0.00002 2.05088 A1 1.25946 -0.00000 0.00013 -0.00003 0.00010 1.25956 A2 2.09924 0.00000 -0.00026 0.00004 -0.00022 2.09903 A3 1.55643 0.00000 -0.00012 0.00011 -0.00002 1.55641 A4 2.19595 0.00000 0.00029 -0.00002 0.00028 2.19622 A5 1.65765 0.00001 0.00010 0.00014 0.00024 1.65789 A6 2.81426 0.00000 -0.00000 0.00006 0.00005 2.81432 A7 1.61560 0.00000 0.00013 -0.00011 0.00002 1.61562 A8 1.67784 -0.00001 -0.00007 -0.00007 -0.00014 1.67770 A9 1.96287 -0.00001 0.00005 -0.00003 0.00002 1.96289 A10 1.69423 -0.00000 -0.00016 -0.00003 -0.00019 1.69404 A11 1.82083 0.00000 -0.00020 0.00004 -0.00016 1.82068 A12 1.74607 -0.00001 -0.00011 -0.00002 -0.00013 1.74594 A13 1.94382 0.00000 0.00004 0.00005 0.00009 1.94391 A14 1.85187 0.00001 -0.00007 0.00006 -0.00001 1.85186 A15 2.12393 0.00001 0.00010 0.00002 0.00011 2.12404 A16 1.90148 0.00000 0.00001 -0.00003 -0.00001 1.90147 A17 1.87814 -0.00001 0.00001 -0.00007 -0.00006 1.87809 A18 1.45214 0.00001 0.00015 -0.00000 0.00014 1.45229 A19 2.03076 -0.00001 -0.00013 -0.00010 -0.00023 2.03053 A20 1.92437 0.00001 0.00035 0.00002 0.00037 1.92475 A21 2.10325 -0.00001 -0.00011 -0.00000 -0.00012 2.10313 A22 1.97338 0.00000 0.00010 -0.00002 0.00009 1.97347 A23 1.93215 0.00000 -0.00021 0.00007 -0.00014 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-0.00004 0.00004 -3.13747 D150 -0.00382 -0.00000 0.00012 -0.00008 0.00004 -0.00378 D151 3.10974 -0.00000 -0.00019 0.00002 -0.00017 3.10957 D152 -0.03164 -0.00000 -0.00030 0.00009 -0.00021 -0.03185 D153 0.00376 -0.00000 -0.00006 0.00004 -0.00002 0.00374 D154 -3.13762 -0.00000 -0.00017 0.00011 -0.00007 -3.13769 D155 3.14056 0.00000 0.00018 -0.00002 0.00015 3.14071 D156 -0.01312 -0.00000 0.00017 -0.00008 0.00008 -0.01304 D157 -0.03667 0.00000 0.00005 -0.00004 0.00000 -0.03667 D158 3.09284 -0.00000 0.00004 -0.00010 -0.00007 3.09277 D159 0.02576 0.00000 -0.00002 0.00002 0.00001 0.02577 D160 -3.12518 0.00000 0.00006 -0.00002 0.00004 -3.12514 D161 -3.11604 0.00000 0.00010 -0.00004 0.00005 -3.11599 D162 0.01620 0.00000 0.00017 -0.00009 0.00008 0.01628 D163 -0.02245 -0.00000 0.00011 -0.00008 0.00003 -0.02242 D164 3.12731 0.00000 0.00015 -0.00005 0.00010 3.12741 D165 3.12856 -0.00000 0.00003 -0.00004 -0.00001 3.12856 D166 -0.00487 0.00000 0.00007 -0.00001 0.00007 -0.00480 D167 -0.01043 -0.00000 -0.00012 0.00008 -0.00005 -0.01048 D168 -3.13327 -0.00000 0.00001 -0.00006 -0.00005 -3.13332 D169 3.12301 -0.00000 -0.00017 0.00005 -0.00012 3.12289 D170 0.00017 -0.00000 -0.00003 -0.00009 -0.00013 0.00004 D171 0.04033 -0.00000 0.00004 -0.00001 0.00003 0.04036 D172 -3.08929 0.00000 0.00005 0.00005 0.00010 -3.08920 D173 -3.11991 0.00000 -0.00009 0.00013 0.00004 -3.11987 D174 0.03366 0.00000 -0.00008 0.00018 0.00011 0.03376 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004272 0.001800 NO RMS Displacement 0.000731 0.001200 YES Predicted change in Energy=-5.830094D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.765589 0.299233 -0.256409 2 8 0 0.183398 1.545023 -0.852298 3 6 0 1.303785 0.867871 -1.499047 4 6 0 0.994374 -0.572378 -1.125008 5 6 0 1.880171 -1.314973 -0.205390 6 8 0 2.661050 -0.854036 0.604638 7 8 0 1.660004 -2.664620 -0.317638 8 6 0 2.377006 -3.489679 0.622201 9 6 0 2.014977 -4.935282 0.332713 10 1 0 0.940255 -5.104090 0.460048 11 1 0 2.287021 -5.209783 -0.691862 12 1 0 2.549693 -5.599833 1.020546 13 1 0 3.450804 -3.308752 0.508447 14 1 0 2.099568 -3.194386 1.639545 15 1 0 0.727021 -1.187542 -1.981983 16 6 0 2.624712 1.518071 -1.138888 17 6 0 3.796108 1.058894 -1.755734 18 6 0 5.021286 1.668981 -1.499067 19 6 0 5.093543 2.757621 -0.625937 20 6 0 3.929971 3.228171 -0.019409 21 6 0 2.701301 2.615180 -0.277423 22 1 0 1.794898 2.994321 0.182213 23 1 0 3.973378 4.079298 0.655653 24 1 0 6.048879 3.235437 -0.425285 25 1 0 5.921247 1.295045 -1.980646 26 1 0 3.748575 0.211207 -2.436283 27 1 0 1.154371 0.995612 -2.579124 28 6 0 -0.461070 -0.375058 1.434078 29 6 0 0.345287 0.381794 2.295680 30 6 0 0.617841 -0.072395 3.584998 31 6 0 0.088959 -1.284846 4.030305 32 6 0 -0.712729 -2.043704 3.176721 33 6 0 -0.984917 -1.595486 1.881897 34 1 0 -1.616925 -2.193980 1.234080 35 1 0 -1.134985 -2.985870 3.516738 36 1 0 0.300893 -1.636488 5.036432 37 1 0 1.250484 0.521087 4.239030 38 1 0 0.771579 1.320911 1.956857 39 6 0 -2.071821 1.582349 0.268833 40 6 0 -2.110633 2.895957 -0.227828 41 6 0 -3.114888 3.785860 0.164691 42 6 0 -4.105075 3.382346 1.059225 43 6 0 -4.084720 2.079109 1.559447 44 6 0 -3.080612 1.194526 1.167284 45 1 0 -3.084465 0.188701 1.577443 46 1 0 -4.849089 1.750294 2.259102 47 1 0 -4.884327 4.075465 1.365742 48 1 0 -3.117408 4.798417 -0.231476 49 1 0 -1.346971 3.226937 -0.920611 50 6 0 -1.898359 -0.782692 -1.259868 51 6 0 -3.016175 -0.238256 -1.909772 52 6 0 -3.844934 -1.043695 -2.694188 53 6 0 -3.587412 -2.408211 -2.815832 54 6 0 -2.479154 -2.961864 -2.170082 55 6 0 -1.627563 -2.154050 -1.418353 56 1 0 -0.744665 -2.592507 -0.964396 57 1 0 -2.265627 -4.023187 -2.265147 58 1 0 -4.240254 -3.036762 -3.415662 59 1 0 -4.697187 -0.600291 -3.202020 60 1 0 -3.244089 0.816350 -1.806345 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1486677 0.1147638 0.0960785 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3638.1307027113 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.51D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93710/Gau-95540.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000081 0.000111 0.000045 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1688.33660108 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=T 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 15 -0.000003170 -0.000040747 0.000001939 2 8 0.000012838 -0.000004289 0.000006843 3 6 -0.000030009 0.000003029 0.000002185 4 6 0.000020445 0.000033531 -0.000010268 5 6 -0.000013942 0.000003132 0.000011164 6 8 -0.000000115 -0.000000568 0.000001662 7 8 0.000006213 -0.000006843 -0.000006282 8 6 -0.000003624 0.000005847 0.000003554 9 6 -0.000001429 -0.000001433 -0.000000927 10 1 0.000000195 -0.000000443 -0.000000711 11 1 -0.000001237 -0.000000790 -0.000000451 12 1 -0.000000334 -0.000000813 -0.000000504 13 1 0.000000002 -0.000001126 -0.000001048 14 1 -0.000000805 -0.000001755 -0.000000413 15 1 0.000000274 -0.000003447 0.000003583 16 6 0.000005047 -0.000004473 0.000001126 17 6 -0.000002347 0.000003208 -0.000007223 18 6 0.000001930 -0.000003905 0.000001748 19 6 0.000002619 -0.000000811 0.000001091 20 6 -0.000001903 0.000000836 -0.000000800 21 6 -0.000002432 0.000000919 0.000001016 22 1 -0.000000186 -0.000002211 -0.000003187 23 1 0.000000136 0.000001058 0.000000225 24 1 0.000000688 0.000000349 -0.000000338 25 1 0.000000326 -0.000000380 -0.000000773 26 1 0.000000914 -0.000000527 -0.000001565 27 1 0.000004933 -0.000000680 -0.000001032 28 6 -0.000000663 0.000009776 0.000006566 29 6 -0.000003076 -0.000006321 -0.000006613 30 6 -0.000001271 0.000002017 0.000009259 31 6 0.000002631 0.000000389 -0.000008686 32 6 -0.000002315 -0.000003990 0.000001249 33 6 0.000001561 0.000002928 -0.000002082 34 1 0.000005721 -0.000003566 -0.000001049 35 1 -0.000000915 0.000001071 0.000000338 36 1 -0.000003770 0.000001151 0.000000963 37 1 0.000002255 0.000000516 0.000000897 38 1 -0.000002146 0.000000069 0.000001361 39 6 -0.000014428 0.000017150 0.000008117 40 6 0.000006483 -0.000007446 -0.000007751 41 6 0.000004589 0.000003000 0.000005183 42 6 -0.000000467 -0.000001937 -0.000008579 43 6 -0.000014021 0.000003005 0.000006725 44 6 0.000022104 -0.000002805 -0.000005368 45 1 -0.000003922 0.000001312 0.000005224 46 1 0.000000289 0.000001748 0.000001201 47 1 0.000001043 0.000001441 0.000002950 48 1 -0.000001819 -0.000000689 0.000000212 49 1 0.000005081 0.000001129 0.000000576 50 6 0.000009452 0.000006911 -0.000019705 51 6 -0.000006295 -0.000010217 0.000008500 52 6 0.000006249 0.000006192 -0.000007043 53 6 -0.000008300 0.000007568 0.000002348 54 6 0.000009448 -0.000004396 0.000002498 55 6 -0.000009921 -0.000003080 0.000004550 56 1 0.000001807 -0.000001396 0.000001780 57 1 -0.000004173 -0.000001035 -0.000003354 58 1 0.000001720 -0.000001238 -0.000000954 59 1 -0.000000452 -0.000000452 0.000000590 60 1 0.000002495 0.000004528 -0.000000517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040747 RMS 0.000006990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018092 RMS 0.000003368 Search for a local minimum. Step number 25 out of a maximum of 359 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 14 15 16 17 18 19 20 21 22 23 24 25 DE= -6.99D-08 DEPred=-5.83D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 3.68D-03 DXMaxT set to 3.00D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 1 1 1 0 Eigenvalues --- 0.00184 0.00278 0.00311 0.00510 0.00534 Eigenvalues --- 0.00732 0.00859 0.01119 0.01349 0.01615 Eigenvalues --- 0.01661 0.01844 0.02033 0.02154 0.02207 Eigenvalues --- 0.02367 0.02490 0.02580 0.02775 0.02810 Eigenvalues --- 0.02823 0.02835 0.02842 0.02842 0.02843 Eigenvalues --- 0.02845 0.02846 0.02853 0.02854 0.02857 Eigenvalues --- 0.02858 0.02859 0.02860 0.02861 0.02864 Eigenvalues --- 0.02864 0.02867 0.02868 0.02868 0.02872 Eigenvalues --- 0.02873 0.02874 0.02875 0.02878 0.02907 Eigenvalues --- 0.02928 0.02969 0.03217 0.03863 0.03918 Eigenvalues --- 0.04640 0.04831 0.05282 0.05493 0.05539 Eigenvalues --- 0.05609 0.05949 0.06409 0.07749 0.09167 Eigenvalues --- 0.09782 0.11352 0.13191 0.13667 0.15101 Eigenvalues --- 0.15866 0.15957 0.15972 0.15990 0.15991 Eigenvalues --- 0.15996 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16006 0.16007 0.16016 0.16031 0.16053 Eigenvalues --- 0.16077 0.16137 0.16241 0.17570 0.18532 Eigenvalues --- 0.20233 0.21813 0.21966 0.21985 0.21996 Eigenvalues --- 0.22000 0.22006 0.22010 0.22038 0.22076 Eigenvalues --- 0.22117 0.22555 0.22854 0.23311 0.23577 Eigenvalues --- 0.23861 0.24131 0.24932 0.25432 0.26060 Eigenvalues --- 0.26194 0.27179 0.28245 0.28866 0.29006 Eigenvalues --- 0.29166 0.30668 0.31663 0.31785 0.32031 Eigenvalues --- 0.32036 0.32091 0.32134 0.32181 0.32931 Eigenvalues --- 0.33006 0.33105 0.33175 0.33181 0.33208 Eigenvalues --- 0.33238 0.33244 0.33255 0.33265 0.33278 Eigenvalues --- 0.33293 0.33304 0.33306 0.33314 0.33514 Eigenvalues --- 0.33662 0.33705 0.34279 0.34550 0.34762 Eigenvalues --- 0.36401 0.39250 0.42752 0.50364 0.50455 Eigenvalues --- 0.50508 0.50531 0.50699 0.50772 0.51443 Eigenvalues --- 0.51519 0.51911 0.54362 0.55975 0.56208 Eigenvalues --- 0.56259 0.56417 0.56536 0.56610 0.56651 Eigenvalues --- 0.56735 0.56771 0.56874 0.56947 0.56965 Eigenvalues --- 0.56990 0.57070 0.57694 0.99936 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-5.05129124D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.01730 0.33403 -0.45019 0.01222 0.08664 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00036078 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16643 0.00001 -0.00003 0.00005 0.00002 3.16646 R2 4.05814 -0.00000 -0.00010 -0.00007 -0.00017 4.05796 R3 3.48712 -0.00000 -0.00006 0.00004 -0.00002 3.48710 R4 3.59967 0.00000 0.00009 -0.00002 0.00007 3.59974 R5 3.51543 0.00001 0.00006 0.00001 0.00007 3.51550 R6 2.75931 -0.00001 0.00008 -0.00009 -0.00001 2.75930 R7 2.87211 -0.00000 -0.00005 0.00004 -0.00001 2.87210 R8 2.86424 0.00000 0.00002 -0.00000 0.00001 2.86426 R9 2.07458 0.00000 -0.00000 0.00000 0.00000 2.07458 R10 2.79129 -0.00001 0.00009 -0.00006 0.00003 2.79132 R11 2.05651 -0.00000 0.00001 -0.00002 -0.00001 2.05651 R12 2.29769 0.00000 -0.00004 0.00002 -0.00002 2.29767 R13 2.59287 0.00000 0.00004 -0.00002 0.00002 2.59289 R14 2.72417 -0.00000 -0.00001 -0.00000 -0.00001 2.72416 R15 2.86880 0.00000 0.00000 -0.00000 0.00000 2.86880 R16 2.06898 0.00000 0.00001 -0.00001 0.00000 2.06899 R17 2.06936 0.00000 0.00000 -0.00000 0.00000 2.06937 R18 2.06986 -0.00000 0.00000 -0.00000 -0.00000 2.06986 R19 2.06933 -0.00000 0.00000 -0.00000 -0.00000 2.06932 R20 2.07066 0.00000 0.00000 -0.00000 -0.00000 2.07066 R21 2.64798 -0.00000 0.00001 -0.00001 0.00000 2.64799 R22 2.63997 0.00000 0.00001 -0.00001 0.00000 2.63997 R23 2.63150 0.00000 -0.00001 0.00001 0.00000 2.63151 R24 2.05623 0.00000 0.00000 0.00000 0.00000 2.05623 R25 2.64070 0.00000 0.00000 0.00000 0.00000 2.64070 R26 2.05423 0.00000 0.00000 -0.00000 0.00000 2.05423 R27 2.63425 0.00000 -0.00001 0.00001 0.00000 2.63425 R28 2.05384 -0.00000 0.00000 -0.00000 -0.00000 2.05384 R29 2.64018 -0.00000 0.00000 -0.00000 0.00000 2.64019 R30 2.05452 -0.00000 0.00000 -0.00000 -0.00000 2.05452 R31 2.04979 0.00000 -0.00000 0.00000 -0.00000 2.04979 R32 2.64926 0.00000 0.00001 0.00000 0.00001 2.64927 R33 2.64859 0.00000 -0.00001 0.00001 -0.00000 2.64858 R34 2.63406 -0.00000 -0.00001 -0.00000 -0.00001 2.63405 R35 2.05143 0.00000 0.00001 -0.00000 0.00000 2.05144 R36 2.63754 0.00001 0.00000 0.00001 0.00001 2.63755 R37 2.05295 -0.00000 0.00000 -0.00000 -0.00000 2.05295 R38 2.63695 -0.00000 -0.00001 -0.00000 -0.00001 2.63694 R39 2.05351 -0.00000 0.00000 -0.00000 -0.00000 2.05351 R40 2.63991 0.00000 -0.00000 0.00001 0.00001 2.63992 R41 2.05415 -0.00000 0.00000 -0.00000 0.00000 2.05415 R42 2.05041 -0.00000 -0.00000 -0.00000 -0.00001 2.05041 R43 2.65488 -0.00001 -0.00000 -0.00002 -0.00002 2.65486 R44 2.65591 -0.00001 -0.00001 -0.00000 -0.00001 2.65590 R45 2.64192 0.00000 0.00000 0.00001 0.00001 2.64193 R46 2.04639 0.00000 0.00000 0.00000 0.00001 2.04639 R47 2.63445 0.00000 -0.00000 0.00001 0.00000 2.63445 R48 2.05470 -0.00000 0.00001 -0.00001 0.00000 2.05471 R49 2.63822 -0.00000 0.00001 -0.00001 0.00000 2.63823 R50 2.05416 0.00000 -0.00000 0.00000 0.00000 2.05416 R51 2.63514 0.00001 -0.00001 0.00002 0.00001 2.63516 R52 2.05442 -0.00000 0.00000 -0.00000 -0.00000 2.05442 R53 2.05271 -0.00001 0.00001 -0.00001 -0.00000 2.05270 R54 2.65121 0.00000 0.00001 -0.00001 0.00001 2.65122 R55 2.65846 -0.00001 0.00000 -0.00001 -0.00001 2.65845 R56 2.63946 0.00001 -0.00000 0.00001 0.00001 2.63947 R57 2.04827 -0.00000 -0.00000 0.00000 0.00000 2.04827 R58 2.63413 -0.00000 -0.00000 0.00000 -0.00000 2.63413 R59 2.05349 0.00000 0.00000 -0.00000 0.00000 2.05350 R60 2.64005 0.00001 0.00001 0.00001 0.00001 2.64006 R61 2.05370 -0.00000 0.00000 -0.00000 -0.00000 2.05370 R62 2.63403 0.00000 -0.00002 0.00001 -0.00001 2.63402 R63 2.05367 -0.00000 0.00000 -0.00000 -0.00000 2.05367 R64 2.05088 0.00000 0.00001 -0.00000 0.00001 2.05089 A1 1.25956 -0.00000 0.00004 -0.00000 0.00003 1.25960 A2 2.09903 0.00000 -0.00010 0.00002 -0.00008 2.09894 A3 1.55641 -0.00001 -0.00007 0.00003 -0.00004 1.55637 A4 2.19622 0.00001 0.00011 -0.00000 0.00010 2.19632 A5 1.65789 0.00000 0.00009 0.00001 0.00010 1.65799 A6 2.81432 -0.00001 -0.00005 0.00003 -0.00002 2.81430 A7 1.61562 -0.00000 0.00002 -0.00005 -0.00003 1.61559 A8 1.67770 0.00000 -0.00000 0.00001 0.00000 1.67770 A9 1.96289 -0.00001 0.00003 -0.00003 0.00001 1.96290 A10 1.69404 0.00001 -0.00007 0.00001 -0.00006 1.69398 A11 1.82068 -0.00000 -0.00007 0.00000 -0.00006 1.82062 A12 1.74594 0.00000 -0.00000 -0.00000 -0.00000 1.74594 A13 1.94391 -0.00000 -0.00001 0.00003 0.00002 1.94393 A14 1.85186 0.00000 -0.00006 0.00008 0.00002 1.85188 A15 2.12404 -0.00001 0.00003 -0.00004 -0.00001 2.12403 A16 1.90147 -0.00000 0.00003 -0.00004 -0.00000 1.90147 A17 1.87809 0.00000 -0.00000 -0.00001 -0.00002 1.87807 A18 1.45229 -0.00000 0.00001 0.00001 0.00002 1.45230 A19 2.03053 -0.00000 -0.00016 -0.00005 -0.00022 2.03031 A20 1.92475 0.00000 0.00024 -0.00000 0.00024 1.92498 A21 2.10313 -0.00001 -0.00011 -0.00002 -0.00013 2.10300 A22 1.97347 0.00000 0.00011 -0.00001 0.00010 1.97357 A23 1.93201 0.00000 -0.00005 0.00007 0.00002 1.93203 A24 2.22600 -0.00001 0.00001 -0.00003 -0.00002 2.22599 A25 1.92555 0.00001 0.00002 -0.00001 0.00001 1.92556 A26 2.12993 -0.00000 -0.00004 0.00004 0.00001 2.12994 A27 2.01510 -0.00000 -0.00003 0.00002 -0.00001 2.01509 A28 1.87766 0.00000 0.00002 -0.00001 0.00001 1.87767 A29 1.90233 -0.00000 -0.00001 0.00001 0.00000 1.90233 A30 1.90217 0.00000 0.00002 -0.00001 0.00001 1.90218 A31 1.95135 -0.00000 -0.00001 0.00000 -0.00001 1.95134 A32 1.95360 -0.00000 -0.00002 0.00001 -0.00001 1.95359 A33 1.87595 0.00000 -0.00001 0.00000 -0.00001 1.87595 A34 1.93754 0.00000 -0.00002 0.00002 0.00000 1.93754 A35 1.93679 -0.00000 0.00002 -0.00001 0.00000 1.93680 A36 1.91925 0.00000 -0.00000 -0.00000 -0.00001 1.91924 A37 1.89009 -0.00000 0.00000 -0.00001 -0.00000 1.89009 A38 1.88848 -0.00000 -0.00000 0.00000 0.00000 1.88848 A39 1.89027 -0.00000 0.00001 -0.00001 0.00000 1.89028 A40 2.07529 -0.00000 0.00001 -0.00001 -0.00000 2.07529 A41 2.13081 -0.00000 -0.00001 0.00000 -0.00000 2.13080 A42 2.07484 0.00000 -0.00001 0.00001 0.00000 2.07484 A43 2.10690 -0.00000 0.00000 -0.00001 -0.00000 2.10690 A44 2.08759 0.00000 0.00000 0.00000 0.00000 2.08759 A45 2.08866 0.00000 -0.00000 0.00000 -0.00000 2.08866 A46 2.09667 -0.00000 0.00000 -0.00000 0.00000 2.09667 A47 2.08982 0.00000 -0.00000 0.00000 -0.00000 2.08982 A48 2.09669 0.00000 -0.00000 0.00000 -0.00000 2.09669 A49 2.08481 0.00000 -0.00000 0.00000 -0.00000 2.08481 A50 2.09821 -0.00000 -0.00000 -0.00000 -0.00000 2.09821 A51 2.10015 0.00000 0.00000 -0.00000 0.00000 2.10016 A52 2.10088 0.00000 0.00000 0.00000 0.00000 2.10089 A53 2.09566 0.00000 0.00000 0.00000 0.00000 2.09567 A54 2.08663 -0.00000 -0.00000 -0.00000 -0.00001 2.08662 A55 2.10210 -0.00000 0.00000 -0.00001 -0.00000 2.10209 A56 2.08287 0.00000 -0.00001 0.00001 -0.00000 2.08287 A57 2.09816 0.00000 0.00000 0.00000 0.00001 2.09817 A58 2.04954 0.00001 -0.00001 0.00000 -0.00000 2.04954 A59 2.15221 -0.00000 -0.00001 0.00002 0.00001 2.15223 A60 2.08140 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0.00001 3.13386 D149 -3.13747 -0.00000 0.00005 -0.00004 0.00000 -3.13747 D150 -0.00378 -0.00000 0.00008 -0.00006 0.00002 -0.00376 D151 3.10957 0.00000 -0.00013 0.00009 -0.00004 3.10954 D152 -0.03185 0.00000 -0.00019 0.00016 -0.00003 -0.03188 D153 0.00374 -0.00000 -0.00004 0.00004 -0.00000 0.00373 D154 -3.13769 0.00000 -0.00010 0.00011 0.00001 -3.13768 D155 3.14071 -0.00000 0.00011 -0.00009 0.00002 3.14073 D156 -0.01304 -0.00000 0.00005 -0.00008 -0.00004 -0.01308 D157 -0.03667 -0.00000 0.00002 -0.00004 -0.00002 -0.03668 D158 3.09277 -0.00000 -0.00004 -0.00003 -0.00007 3.09270 D159 0.02577 0.00000 0.00001 0.00001 0.00002 0.02579 D160 -3.12514 0.00000 0.00005 -0.00003 0.00002 -3.12512 D161 -3.11599 -0.00000 0.00007 -0.00006 0.00001 -3.11598 D162 0.01628 -0.00000 0.00011 -0.00010 0.00001 0.01629 D163 -0.02242 -0.00000 0.00004 -0.00006 -0.00002 -0.02244 D164 3.12741 -0.00000 0.00011 -0.00008 0.00003 3.12743 D165 3.12856 -0.00000 0.00000 -0.00002 -0.00002 3.12854 D166 -0.00480 0.00000 0.00007 -0.00004 0.00003 -0.00477 D167 -0.01048 0.00000 -0.00007 0.00007 0.00000 -0.01047 D168 -3.13332 -0.00000 -0.00002 -0.00002 -0.00005 -3.13337 D169 3.12289 0.00000 -0.00013 0.00009 -0.00005 3.12284 D170 0.00004 -0.00000 -0.00009 -0.00000 -0.00009 -0.00005 D171 0.04036 0.00000 0.00004 -0.00002 0.00002 0.04038 D172 -3.08920 -0.00000 0.00009 -0.00002 0.00007 -3.08912 D173 -3.11987 0.00000 -0.00001 0.00007 0.00006 -3.11980 D174 0.03376 0.00000 0.00005 0.00007 0.00012 0.03389 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001708 0.001800 YES RMS Displacement 0.000361 0.001200 YES Predicted change in Energy=-2.351168D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6756 -DE/DX = 0.0 ! ! R2 R(1,4) 2.1475 -DE/DX = 0.0 ! ! R3 R(1,28) 1.8453 -DE/DX = 0.0 ! ! R4 R(1,39) 1.9049 -DE/DX = 0.0 ! ! R5 R(1,50) 1.8603 -DE/DX = 0.0 ! ! R6 R(2,3) 1.4602 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5199 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5157 -DE/DX = 0.0 ! ! R9 R(3,27) 1.0978 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4771 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0883 -DE/DX = 0.0 ! ! R12 R(5,6) 1.2159 -DE/DX = 0.0 ! ! R13 R(5,7) 1.3721 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4416 -DE/DX = 0.0 ! ! R15 R(8,9) 1.5181 -DE/DX = 0.0 ! ! R16 R(8,13) 1.0949 -DE/DX = 0.0 ! ! R17 R(8,14) 1.0951 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0953 -DE/DX = 0.0 ! ! R19 R(9,11) 1.095 -DE/DX = 0.0 ! ! R20 R(9,12) 1.0957 -DE/DX = 0.0 ! ! R21 R(16,17) 1.4013 -DE/DX = 0.0 ! ! R22 R(16,21) 1.397 -DE/DX = 0.0 ! ! R23 R(17,18) 1.3925 -DE/DX = 0.0 ! ! R24 R(17,26) 1.0881 -DE/DX = 0.0 ! ! R25 R(18,19) 1.3974 -DE/DX = 0.0 ! ! R26 R(18,25) 1.087 -DE/DX = 0.0 ! ! R27 R(19,20) 1.394 -DE/DX = 0.0 ! ! R28 R(19,24) 1.0868 -DE/DX = 0.0 ! ! R29 R(20,21) 1.3971 -DE/DX = 0.0 ! ! R30 R(20,23) 1.0872 -DE/DX = 0.0 ! ! R31 R(21,22) 1.0847 -DE/DX = 0.0 ! ! R32 R(28,29) 1.4019 -DE/DX = 0.0 ! ! R33 R(28,33) 1.4016 -DE/DX = 0.0 ! ! R34 R(29,30) 1.3939 -DE/DX = 0.0 ! ! R35 R(29,38) 1.0856 -DE/DX = 0.0 ! ! R36 R(30,31) 1.3957 -DE/DX = 0.0 ! ! R37 R(30,37) 1.0864 -DE/DX = 0.0 ! ! R38 R(31,32) 1.3954 -DE/DX = 0.0 ! ! R39 R(31,36) 1.0867 -DE/DX = 0.0 ! ! R40 R(32,33) 1.397 -DE/DX = 0.0 ! ! R41 R(32,35) 1.087 -DE/DX = 0.0 ! ! R42 R(33,34) 1.085 -DE/DX = 0.0 ! ! R43 R(39,40) 1.4049 -DE/DX = 0.0 ! ! R44 R(39,44) 1.4054 -DE/DX = 0.0 ! ! R45 R(40,41) 1.398 -DE/DX = 0.0 ! ! R46 R(40,49) 1.0829 -DE/DX = 0.0 ! ! R47 R(41,42) 1.3941 -DE/DX = 0.0 ! ! R48 R(41,48) 1.0873 -DE/DX = 0.0 ! ! R49 R(42,43) 1.3961 -DE/DX = 0.0 ! ! R50 R(42,47) 1.087 -DE/DX = 0.0 ! ! R51 R(43,44) 1.3945 -DE/DX = 0.0 ! ! R52 R(43,46) 1.0872 -DE/DX = 0.0 ! ! R53 R(44,45) 1.0862 -DE/DX = 0.0 ! ! R54 R(50,51) 1.403 -DE/DX = 0.0 ! ! R55 R(50,55) 1.4068 -DE/DX = 0.0 ! ! R56 R(51,52) 1.3967 -DE/DX = 0.0 ! ! R57 R(51,60) 1.0839 -DE/DX = 0.0 ! ! R58 R(52,53) 1.3939 -DE/DX = 0.0 ! ! R59 R(52,59) 1.0867 -DE/DX = 0.0 ! ! R60 R(53,54) 1.3971 -DE/DX = 0.0 ! ! R61 R(53,58) 1.0868 -DE/DX = 0.0 ! ! R62 R(54,55) 1.3939 -DE/DX = 0.0 ! ! R63 R(54,57) 1.0868 -DE/DX = 0.0 ! ! R64 R(55,56) 1.0853 -DE/DX = 0.0 ! ! A1 A(2,1,4) 72.1676 -DE/DX = 0.0 ! ! A2 A(2,1,28) 120.2653 -DE/DX = 0.0 ! ! A3 A(2,1,39) 89.1759 -DE/DX = 0.0 ! ! A4 A(2,1,50) 125.8343 -DE/DX = 0.0 ! ! A5 A(4,1,28) 94.9901 -DE/DX = 0.0 ! ! A6 A(4,1,39) 161.2486 -DE/DX = 0.0 ! ! A7 A(4,1,50) 92.5683 -DE/DX = 0.0 ! ! A8 A(28,1,39) 96.1251 -DE/DX = 0.0 ! ! A9 A(28,1,50) 112.4653 -DE/DX = 0.0 ! ! A10 A(39,1,50) 97.0615 -DE/DX = 0.0 ! ! A11 A(1,2,3) 104.3172 -DE/DX = 0.0 ! ! A12 A(2,3,4) 100.0349 -DE/DX = 0.0 ! ! A13 A(2,3,16) 111.3778 -DE/DX = 0.0 ! ! A14 A(2,3,27) 106.1038 -DE/DX = 0.0 ! ! A15 A(4,3,16) 121.6986 -DE/DX = 0.0 ! ! A16 A(4,3,27) 108.9463 -DE/DX = 0.0 ! ! A17 A(16,3,27) 107.6064 -DE/DX = 0.0 ! ! A18 A(1,4,3) 83.2099 -DE/DX = 0.0 ! ! A19 A(1,4,5) 116.3407 -DE/DX = 0.0 ! ! A20 A(1,4,15) 110.2798 -DE/DX = 0.0 ! ! A21 A(3,4,5) 120.5006 -DE/DX = 0.0 ! ! A22 A(3,4,15) 113.0716 -DE/DX = 0.0 ! ! A23 A(5,4,15) 110.6961 -DE/DX = 0.0 ! ! A24 A(4,5,6) 127.5406 -DE/DX = 0.0 ! ! A25 A(4,5,7) 110.326 -DE/DX = 0.0 ! ! A26 A(6,5,7) 122.0359 -DE/DX = 0.0 ! ! A27 A(5,7,8) 115.4568 -DE/DX = 0.0 ! ! A28 A(7,8,9) 107.5819 -DE/DX = 0.0 ! ! A29 A(7,8,13) 108.9954 -DE/DX = 0.0 ! ! A30 A(7,8,14) 108.9861 -DE/DX = 0.0 ! ! A31 A(9,8,13) 111.8041 -DE/DX = 0.0 ! ! A32 A(9,8,14) 111.9329 -DE/DX = 0.0 ! ! A33 A(13,8,14) 107.4843 -DE/DX = 0.0 ! ! A34 A(8,9,10) 111.0129 -DE/DX = 0.0 ! ! A35 A(8,9,11) 110.97 -DE/DX = 0.0 ! ! A36 A(8,9,12) 109.9647 -DE/DX = 0.0 ! ! A37 A(10,9,11) 108.2943 -DE/DX = 0.0 ! ! A38 A(10,9,12) 108.202 -DE/DX = 0.0 ! ! A39 A(11,9,12) 108.3048 -DE/DX = 0.0 ! ! A40 A(3,16,17) 118.9056 -DE/DX = 0.0 ! ! A41 A(3,16,21) 122.0863 -DE/DX = 0.0 ! ! A42 A(17,16,21) 118.8795 -DE/DX = 0.0 ! ! A43 A(16,17,18) 120.7167 -DE/DX = 0.0 ! ! A44 A(16,17,26) 119.61 -DE/DX = 0.0 ! ! A45 A(18,17,26) 119.6713 -DE/DX = 0.0 ! ! A46 A(17,18,19) 120.1305 -DE/DX = 0.0 ! ! A47 A(17,18,25) 119.7381 -DE/DX = 0.0 ! ! A48 A(19,18,25) 120.1314 -DE/DX = 0.0 ! ! A49 A(18,19,20) 119.4508 -DE/DX = 0.0 ! ! A50 A(18,19,24) 120.2188 -DE/DX = 0.0 ! ! A51 A(20,19,24) 120.3299 -DE/DX = 0.0 ! ! A52 A(19,20,21) 120.3718 -DE/DX = 0.0 ! ! A53 A(19,20,23) 120.0726 -DE/DX = 0.0 ! ! A54 A(21,20,23) 119.5551 -DE/DX = 0.0 ! ! A55 A(16,21,20) 120.4413 -DE/DX = 0.0 ! ! A56 A(16,21,22) 119.3398 -DE/DX = 0.0 ! ! A57 A(20,21,22) 120.2157 -DE/DX = 0.0 ! ! A58 A(1,28,29) 117.4303 -DE/DX = 0.0 ! ! A59 A(1,28,33) 123.3128 -DE/DX = 0.0 ! ! A60 A(29,28,33) 119.2553 -DE/DX = 0.0 ! ! A61 A(28,29,30) 120.3337 -DE/DX = 0.0 ! ! A62 A(28,29,38) 120.0713 -DE/DX = 0.0 ! ! A63 A(30,29,38) 119.5907 -DE/DX = 0.0 ! ! A64 A(29,30,31) 120.2702 -DE/DX = 0.0 ! ! A65 A(29,30,37) 119.5201 -DE/DX = 0.0 ! ! A66 A(31,30,37) 120.2085 -DE/DX = 0.0 ! ! A67 A(30,31,32) 119.6664 -DE/DX = 0.0 ! ! A68 A(30,31,36) 120.1723 -DE/DX = 0.0 ! ! A69 A(32,31,36) 120.1613 -DE/DX = 0.0 ! ! A70 A(31,32,33) 120.2935 -DE/DX = 0.0 ! ! A71 A(31,32,35) 120.2114 -DE/DX = 0.0 ! ! A72 A(33,32,35) 119.4942 -DE/DX = 0.0 ! ! A73 A(28,33,32) 120.1791 -DE/DX = 0.0 ! ! A74 A(28,33,34) 120.4803 -DE/DX = 0.0 ! ! A75 A(32,33,34) 119.3342 -DE/DX = 0.0 ! ! A76 A(1,39,40) 123.4558 -DE/DX = 0.0 ! ! A77 A(1,39,44) 118.855 -DE/DX = 0.0 ! ! A78 A(40,39,44) 117.6569 -DE/DX = 0.0 ! ! A79 A(39,40,41) 121.0483 -DE/DX = 0.0 ! ! A80 A(39,40,49) 119.5025 -DE/DX = 0.0 ! ! A81 A(41,40,49) 119.4479 -DE/DX = 0.0 ! ! A82 A(40,41,42) 120.406 -DE/DX = 0.0 ! ! A83 A(40,41,48) 119.4815 -DE/DX = 0.0 ! ! A84 A(42,41,48) 120.1124 -DE/DX = 0.0 ! ! A85 A(41,42,43) 119.3241 -DE/DX = 0.0 ! ! A86 A(41,42,47) 120.368 -DE/DX = 0.0 ! ! A87 A(43,42,47) 120.3078 -DE/DX = 0.0 ! ! A88 A(42,43,44) 120.1257 -DE/DX = 0.0 ! ! A89 A(42,43,46) 120.1776 -DE/DX = 0.0 ! ! A90 A(44,43,46) 119.6963 -DE/DX = 0.0 ! ! A91 A(39,44,43) 121.4383 -DE/DX = 0.0 ! ! A92 A(39,44,45) 119.9631 -DE/DX = 0.0 ! ! A93 A(43,44,45) 118.5971 -DE/DX = 0.0 ! ! A94 A(1,50,51) 120.6202 -DE/DX = 0.0 ! ! A95 A(1,50,55) 120.6969 -DE/DX = 0.0 ! ! A96 A(51,50,55) 118.6507 -DE/DX = 0.0 ! ! A97 A(50,51,52) 120.6062 -DE/DX = 0.0 ! ! A98 A(50,51,60) 120.0601 -DE/DX = 0.0 ! ! A99 A(52,51,60) 119.3338 -DE/DX = 0.0 ! ! A100 A(51,52,53) 120.2572 -DE/DX = 0.0 ! ! A101 A(51,52,59) 119.5058 -DE/DX = 0.0 ! ! A102 A(53,52,59) 120.2348 -DE/DX = 0.0 ! ! A103 A(52,53,54) 119.6143 -DE/DX = 0.0 ! ! A104 A(52,53,58) 120.2219 -DE/DX = 0.0 ! ! A105 A(54,53,58) 120.1621 -DE/DX = 0.0 ! ! A106 A(53,54,55) 120.2826 -DE/DX = 0.0 ! ! A107 A(53,54,57) 120.1627 -DE/DX = 0.0 ! ! A108 A(55,54,57) 119.546 -DE/DX = 0.0 ! ! A109 A(50,55,54) 120.5376 -DE/DX = 0.0 ! ! A110 A(50,55,56) 120.2186 -DE/DX = 0.0 ! ! A111 A(54,55,56) 119.2402 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 3.6757 -DE/DX = 0.0 ! ! D2 D(28,1,2,3) 88.9764 -DE/DX = 0.0 ! ! D3 D(39,1,2,3) -174.4109 -DE/DX = 0.0 ! ! D4 D(50,1,2,3) -76.2898 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -3.4456 -DE/DX = 0.0 ! ! D6 D(2,1,4,5) 117.3114 -DE/DX = 0.0 ! ! D7 D(2,1,4,15) -115.577 -DE/DX = 0.0 ! ! D8 D(28,1,4,3) -123.6686 -DE/DX = 0.0 ! ! D9 D(28,1,4,5) -2.9116 -DE/DX = 0.0 ! ! D10 D(28,1,4,15) 124.1999 -DE/DX = 0.0 ! ! D11 D(39,1,4,3) 2.5154 -DE/DX = 0.0 ! ! D12 D(39,1,4,5) 123.2724 -DE/DX = 0.0 ! ! D13 D(39,1,4,15) -109.616 -DE/DX = 0.0 ! ! D14 D(50,1,4,3) 123.5087 -DE/DX = 0.0 ! ! D15 D(50,1,4,5) -115.7342 -DE/DX = 0.0 ! ! D16 D(50,1,4,15) 11.3773 -DE/DX = 0.0 ! ! D17 D(2,1,28,29) 14.9192 -DE/DX = 0.0 ! ! D18 D(2,1,28,33) -164.6094 -DE/DX = 0.0 ! ! D19 D(4,1,28,29) 87.1636 -DE/DX = 0.0 ! ! D20 D(4,1,28,33) -92.3651 -DE/DX = 0.0 ! ! D21 D(39,1,28,29) -77.71 -DE/DX = 0.0 ! ! D22 D(39,1,28,33) 102.7614 -DE/DX = 0.0 ! ! D23 D(50,1,28,29) -177.9731 -DE/DX = 0.0 ! ! D24 D(50,1,28,33) 2.4983 -DE/DX = 0.0 ! ! D25 D(2,1,39,40) 17.1063 -DE/DX = 0.0 ! ! D26 D(2,1,39,44) -165.0106 -DE/DX = 0.0 ! ! D27 D(4,1,39,40) 11.4321 -DE/DX = 0.0 ! ! D28 D(4,1,39,44) -170.6848 -DE/DX = 0.0 ! ! D29 D(28,1,39,40) 137.4647 -DE/DX = 0.0 ! ! D30 D(28,1,39,44) -44.6522 -DE/DX = 0.0 ! ! D31 D(50,1,39,40) -108.9228 -DE/DX = 0.0 ! ! D32 D(50,1,39,44) 68.9603 -DE/DX = 0.0 ! ! D33 D(2,1,50,51) -64.5137 -DE/DX = 0.0 ! ! D34 D(2,1,50,55) 113.3956 -DE/DX = 0.0 ! ! D35 D(4,1,50,51) -134.2877 -DE/DX = 0.0 ! ! D36 D(4,1,50,55) 43.6215 -DE/DX = 0.0 ! ! D37 D(28,1,50,51) 129.2373 -DE/DX = 0.0 ! ! D38 D(28,1,50,55) -52.8535 -DE/DX = 0.0 ! ! D39 D(39,1,50,51) 29.5909 -DE/DX = 0.0 ! ! D40 D(39,1,50,55) -152.4998 -DE/DX = 0.0 ! ! D41 D(1,2,3,4) -5.0239 -DE/DX = 0.0 ! ! D42 D(1,2,3,16) -134.9882 -DE/DX = 0.0 ! ! D43 D(1,2,3,27) 108.1972 -DE/DX = 0.0 ! ! D44 D(2,3,4,1) 3.823 -DE/DX = 0.0 ! ! D45 D(2,3,4,5) -112.8224 -DE/DX = 0.0 ! ! D46 D(2,3,4,15) 113.0118 -DE/DX = 0.0 ! ! D47 D(16,3,4,1) 126.8044 -DE/DX = 0.0 ! ! D48 D(16,3,4,5) 10.159 -DE/DX = 0.0 ! ! D49 D(16,3,4,15) -124.0068 -DE/DX = 0.0 ! ! D50 D(27,3,4,1) -107.1893 -DE/DX = 0.0 ! ! D51 D(27,3,4,5) 136.1654 -DE/DX = 0.0 ! ! D52 D(27,3,4,15) 1.9996 -DE/DX = 0.0 ! ! D53 D(2,3,16,17) -175.0842 -DE/DX = 0.0 ! ! D54 D(2,3,16,21) 0.7438 -DE/DX = 0.0 ! ! D55 D(4,3,16,17) 67.4201 -DE/DX = 0.0 ! ! D56 D(4,3,16,21) -116.7519 -DE/DX = 0.0 ! ! D57 D(27,3,16,17) -59.1885 -DE/DX = 0.0 ! ! D58 D(27,3,16,21) 116.6395 -DE/DX = 0.0 ! ! D59 D(1,4,5,6) -76.3784 -DE/DX = 0.0 ! ! D60 D(1,4,5,7) 100.0531 -DE/DX = 0.0 ! ! D61 D(3,4,5,6) 21.5846 -DE/DX = 0.0 ! ! D62 D(3,4,5,7) -161.9839 -DE/DX = 0.0 ! ! D63 D(15,4,5,6) 156.7164 -DE/DX = 0.0 ! ! D64 D(15,4,5,7) -26.8521 -DE/DX = 0.0 ! ! D65 D(4,5,7,8) -174.3729 -DE/DX = 0.0 ! ! D66 D(6,5,7,8) 2.2895 -DE/DX = 0.0 ! ! D67 D(5,7,8,9) -179.4954 -DE/DX = 0.0 ! ! D68 D(5,7,8,13) -58.0857 -DE/DX = 0.0 ! ! D69 D(5,7,8,14) 58.9448 -DE/DX = 0.0 ! ! D70 D(7,8,9,10) -60.933 -DE/DX = 0.0 ! ! D71 D(7,8,9,11) 59.5532 -DE/DX = 0.0 ! ! D72 D(7,8,9,12) 179.3605 -DE/DX = 0.0 ! ! D73 D(13,8,9,10) 179.429 -DE/DX = 0.0 ! ! D74 D(13,8,9,11) -60.0848 -DE/DX = 0.0 ! ! D75 D(13,8,9,12) 59.7225 -DE/DX = 0.0 ! ! D76 D(14,8,9,10) 58.7698 -DE/DX = 0.0 ! ! D77 D(14,8,9,11) 179.256 -DE/DX = 0.0 ! ! D78 D(14,8,9,12) -60.9367 -DE/DX = 0.0 ! ! D79 D(3,16,17,18) 177.0499 -DE/DX = 0.0 ! ! D80 D(3,16,17,26) -3.4555 -DE/DX = 0.0 ! ! D81 D(21,16,17,18) 1.0864 -DE/DX = 0.0 ! ! D82 D(21,16,17,26) -179.419 -DE/DX = 0.0 ! ! D83 D(3,16,21,20) -176.9003 -DE/DX = 0.0 ! ! D84 D(3,16,21,22) 2.4559 -DE/DX = 0.0 ! ! D85 D(17,16,21,20) -1.0713 -DE/DX = 0.0 ! ! D86 D(17,16,21,22) 178.285 -DE/DX = 0.0 ! ! D87 D(16,17,18,19) -0.4573 -DE/DX = 0.0 ! ! D88 D(16,17,18,25) 179.5456 -DE/DX = 0.0 ! ! D89 D(26,17,18,19) -179.9516 -DE/DX = 0.0 ! ! D90 D(26,17,18,25) 0.0513 -DE/DX = 0.0 ! ! D91 D(17,18,19,20) -0.1991 -DE/DX = 0.0 ! ! D92 D(17,18,19,24) -179.9441 -DE/DX = 0.0 ! ! D93 D(25,18,19,20) 179.798 -DE/DX = 0.0 ! ! D94 D(25,18,19,24) 0.053 -DE/DX = 0.0 ! ! D95 D(18,19,20,21) 0.2116 -DE/DX = 0.0 ! ! D96 D(18,19,20,23) -179.5291 -DE/DX = 0.0 ! ! D97 D(24,19,20,21) 179.9563 -DE/DX = 0.0 ! ! D98 D(24,19,20,23) 0.2156 -DE/DX = 0.0 ! ! D99 D(19,20,21,16) 0.4327 -DE/DX = 0.0 ! ! D100 D(19,20,21,22) -178.9179 -DE/DX = 0.0 ! ! D101 D(23,20,21,16) -179.8253 -DE/DX = 0.0 ! ! D102 D(23,20,21,22) 0.8242 -DE/DX = 0.0 ! ! D103 D(1,28,29,30) -179.8168 -DE/DX = 0.0 ! ! D104 D(1,28,29,38) -0.5752 -DE/DX = 0.0 ! ! D105 D(33,28,29,30) -0.2682 -DE/DX = 0.0 ! ! D106 D(33,28,29,38) 178.9734 -DE/DX = 0.0 ! ! D107 D(1,28,33,32) -179.9744 -DE/DX = 0.0 ! ! D108 D(1,28,33,34) -0.9034 -DE/DX = 0.0 ! ! D109 D(29,28,33,32) 0.5051 -DE/DX = 0.0 ! ! D110 D(29,28,33,34) 179.5761 -DE/DX = 0.0 ! ! D111 D(28,29,30,31) -0.0623 -DE/DX = 0.0 ! ! D112 D(28,29,30,37) 179.539 -DE/DX = 0.0 ! ! D113 D(38,29,30,31) -179.3075 -DE/DX = 0.0 ! ! D114 D(38,29,30,37) 0.2938 -DE/DX = 0.0 ! ! D115 D(29,30,31,32) 0.1575 -DE/DX = 0.0 ! ! D116 D(29,30,31,36) -179.8814 -DE/DX = 0.0 ! ! D117 D(37,30,31,32) -179.4411 -DE/DX = 0.0 ! ! D118 D(37,30,31,36) 0.52 -DE/DX = 0.0 ! ! D119 D(30,31,32,33) 0.0806 -DE/DX = 0.0 ! ! D120 D(30,31,32,35) -179.5659 -DE/DX = 0.0 ! ! D121 D(36,31,32,33) -179.8805 -DE/DX = 0.0 ! ! D122 D(36,31,32,35) 0.473 -DE/DX = 0.0 ! ! D123 D(31,32,33,28) -0.4144 -DE/DX = 0.0 ! ! D124 D(31,32,33,34) -179.4961 -DE/DX = 0.0 ! ! D125 D(35,32,33,28) 179.2347 -DE/DX = 0.0 ! ! D126 D(35,32,33,34) 0.153 -DE/DX = 0.0 ! ! D127 D(1,39,40,41) 178.2119 -DE/DX = 0.0 ! ! D128 D(1,39,40,49) -2.2005 -DE/DX = 0.0 ! ! D129 D(44,39,40,41) 0.3051 -DE/DX = 0.0 ! ! D130 D(44,39,40,49) 179.8927 -DE/DX = 0.0 ! ! D131 D(1,39,44,43) -178.2256 -DE/DX = 0.0 ! ! D132 D(1,39,44,45) 2.2332 -DE/DX = 0.0 ! ! D133 D(40,39,44,43) -0.2195 -DE/DX = 0.0 ! ! D134 D(40,39,44,45) -179.7607 -DE/DX = 0.0 ! ! D135 D(39,40,41,42) -0.1823 -DE/DX = 0.0 ! ! D136 D(39,40,41,48) 179.6723 -DE/DX = 0.0 ! ! D137 D(49,40,41,42) -179.7701 -DE/DX = 0.0 ! ! D138 D(49,40,41,48) 0.0845 -DE/DX = 0.0 ! ! D139 D(40,41,42,43) -0.0367 -DE/DX = 0.0 ! ! D140 D(40,41,42,47) 179.8611 -DE/DX = 0.0 ! ! D141 D(48,41,42,43) -179.8904 -DE/DX = 0.0 ! ! D142 D(48,41,42,47) 0.0074 -DE/DX = 0.0 ! ! D143 D(41,42,43,44) 0.1221 -DE/DX = 0.0 ! ! D144 D(41,42,43,46) 179.8939 -DE/DX = 0.0 ! ! D145 D(47,42,43,44) -179.7757 -DE/DX = 0.0 ! ! D146 D(47,42,43,46) -0.0039 -DE/DX = 0.0 ! ! D147 D(42,43,44,39) 0.0089 -DE/DX = 0.0 ! ! D148 D(42,43,44,45) 179.5562 -DE/DX = 0.0 ! ! D149 D(46,43,44,39) -179.7639 -DE/DX = 0.0 ! ! D150 D(46,43,44,45) -0.2166 -DE/DX = 0.0 ! ! D151 D(1,50,51,52) 178.1655 -DE/DX = 0.0 ! ! D152 D(1,50,51,60) -1.825 -DE/DX = 0.0 ! ! D153 D(55,50,51,52) 0.2141 -DE/DX = 0.0 ! ! D154 D(55,50,51,60) -179.7764 -DE/DX = 0.0 ! ! D155 D(1,50,55,54) 179.9495 -DE/DX = 0.0 ! ! D156 D(1,50,55,56) -0.747 -DE/DX = 0.0 ! ! D157 D(51,50,55,54) -2.1008 -DE/DX = 0.0 ! ! D158 D(51,50,55,56) 177.2027 -DE/DX = 0.0 ! ! D159 D(50,51,52,53) 1.4762 -DE/DX = 0.0 ! ! D160 D(50,51,52,59) -179.0575 -DE/DX = 0.0 ! ! D161 D(60,51,52,53) -178.5332 -DE/DX = 0.0 ! ! D162 D(60,51,52,59) 0.9331 -DE/DX = 0.0 ! ! D163 D(51,52,53,54) -1.2846 -DE/DX = 0.0 ! ! D164 D(51,52,53,58) 179.1872 -DE/DX = 0.0 ! ! D165 D(59,52,53,54) 179.253 -DE/DX = 0.0 ! ! D166 D(59,52,53,58) -0.2752 -DE/DX = 0.0 ! ! D167 D(52,53,54,55) -0.6002 -DE/DX = 0.0 ! ! D168 D(52,53,54,57) -179.526 -DE/DX = 0.0 ! ! D169 D(58,53,54,55) 178.9283 -DE/DX = 0.0 ! ! D170 D(58,53,54,57) 0.0025 -DE/DX = 0.0 ! ! D171 D(53,54,55,50) 2.3124 -DE/DX = 0.0 ! ! D172 D(53,54,55,56) -176.9978 -DE/DX = 0.0 ! ! D173 D(57,54,55,50) -178.7552 -DE/DX = 0.0 ! ! D174 D(57,54,55,56) 1.9346 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.765589 0.299233 -0.256409 2 8 0 0.183398 1.545023 -0.852298 3 6 0 1.303785 0.867871 -1.499047 4 6 0 0.994374 -0.572378 -1.125008 5 6 0 1.880171 -1.314973 -0.205390 6 8 0 2.661050 -0.854036 0.604638 7 8 0 1.660004 -2.664620 -0.317638 8 6 0 2.377006 -3.489679 0.622201 9 6 0 2.014977 -4.935282 0.332713 10 1 0 0.940255 -5.104090 0.460048 11 1 0 2.287021 -5.209783 -0.691862 12 1 0 2.549693 -5.599833 1.020546 13 1 0 3.450804 -3.308752 0.508447 14 1 0 2.099568 -3.194386 1.639545 15 1 0 0.727021 -1.187542 -1.981983 16 6 0 2.624712 1.518071 -1.138888 17 6 0 3.796108 1.058894 -1.755734 18 6 0 5.021286 1.668981 -1.499067 19 6 0 5.093543 2.757621 -0.625937 20 6 0 3.929971 3.228171 -0.019409 21 6 0 2.701301 2.615180 -0.277423 22 1 0 1.794898 2.994321 0.182213 23 1 0 3.973378 4.079298 0.655653 24 1 0 6.048879 3.235437 -0.425285 25 1 0 5.921247 1.295045 -1.980646 26 1 0 3.748575 0.211207 -2.436283 27 1 0 1.154371 0.995612 -2.579124 28 6 0 -0.461070 -0.375058 1.434078 29 6 0 0.345287 0.381794 2.295680 30 6 0 0.617841 -0.072395 3.584998 31 6 0 0.088959 -1.284846 4.030305 32 6 0 -0.712729 -2.043704 3.176721 33 6 0 -0.984917 -1.595486 1.881897 34 1 0 -1.616925 -2.193980 1.234080 35 1 0 -1.134985 -2.985870 3.516738 36 1 0 0.300893 -1.636488 5.036432 37 1 0 1.250484 0.521087 4.239030 38 1 0 0.771579 1.320911 1.956857 39 6 0 -2.071821 1.582349 0.268833 40 6 0 -2.110633 2.895957 -0.227828 41 6 0 -3.114888 3.785860 0.164691 42 6 0 -4.105075 3.382346 1.059225 43 6 0 -4.084720 2.079109 1.559447 44 6 0 -3.080612 1.194526 1.167284 45 1 0 -3.084465 0.188701 1.577443 46 1 0 -4.849089 1.750294 2.259102 47 1 0 -4.884327 4.075465 1.365742 48 1 0 -3.117408 4.798417 -0.231476 49 1 0 -1.346971 3.226937 -0.920611 50 6 0 -1.898359 -0.782692 -1.259868 51 6 0 -3.016175 -0.238256 -1.909772 52 6 0 -3.844934 -1.043695 -2.694188 53 6 0 -3.587412 -2.408211 -2.815832 54 6 0 -2.479154 -2.961864 -2.170082 55 6 0 -1.627563 -2.154050 -1.418353 56 1 0 -0.744665 -2.592507 -0.964396 57 1 0 -2.265627 -4.023187 -2.265147 58 1 0 -4.240254 -3.036762 -3.415662 59 1 0 -4.697187 -0.600291 -3.202020 60 1 0 -3.244089 0.816350 -1.806345 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1486677 0.1147638 0.0960785 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.18659 -19.16904 -19.16031 -19.10943 -10.28932 Alpha occ. eigenvalues -- -10.24216 -10.22887 -10.20745 -10.20226 -10.20112 Alpha occ. eigenvalues -- -10.20099 -10.20056 -10.19979 -10.19908 -10.19683 Alpha occ. eigenvalues -- -10.19430 -10.19323 -10.19305 -10.19094 -10.18705 Alpha occ. eigenvalues -- -10.18568 -10.18492 -10.18468 -10.18464 -10.18278 Alpha occ. eigenvalues -- -10.18200 -10.17940 -10.17679 -10.17586 -10.17547 Alpha occ. eigenvalues -- -10.17478 -10.17231 -10.16987 -6.63624 -4.80041 Alpha occ. eigenvalues -- -4.79916 -4.79748 -1.07425 -1.03394 -0.98723 Alpha occ. eigenvalues -- -0.86409 -0.85578 -0.84481 -0.83975 -0.77765 Alpha occ. eigenvalues -- -0.77558 -0.75777 -0.75399 -0.74996 -0.74627 Alpha occ. eigenvalues -- -0.73678 -0.73519 -0.72937 -0.71918 -0.67240 Alpha occ. eigenvalues -- -0.64584 -0.61505 -0.61155 -0.60691 -0.60241 Alpha occ. eigenvalues -- -0.59635 -0.59182 -0.58927 -0.57149 -0.56478 Alpha occ. eigenvalues -- -0.53845 -0.52547 -0.51700 -0.51248 -0.50304 Alpha occ. eigenvalues -- -0.48530 -0.47559 -0.46973 -0.46729 -0.46113 Alpha occ. eigenvalues -- -0.45548 -0.45117 -0.44966 -0.44420 -0.44034 Alpha occ. eigenvalues -- -0.43655 -0.42955 -0.42863 -0.42713 -0.42188 Alpha occ. eigenvalues -- -0.41410 -0.41320 -0.41188 -0.40457 -0.40307 Alpha occ. eigenvalues -- -0.39113 -0.38918 -0.37968 -0.37515 -0.36939 Alpha occ. eigenvalues -- -0.36410 -0.35802 -0.35597 -0.35290 -0.34982 Alpha occ. eigenvalues -- -0.34630 -0.34429 -0.33725 -0.33622 -0.33152 Alpha occ. eigenvalues -- -0.32966 -0.32032 -0.31468 -0.29265 -0.28101 Alpha occ. eigenvalues -- -0.26816 -0.26067 -0.25815 -0.25545 -0.24955 Alpha occ. eigenvalues -- -0.24411 -0.23638 -0.23455 -0.22526 -0.21585 Alpha virt. eigenvalues -- -0.03476 -0.01619 -0.01166 -0.00583 -0.00112 Alpha virt. eigenvalues -- 0.00775 0.00932 0.01577 0.02123 0.07110 Alpha virt. eigenvalues -- 0.08094 0.09073 0.10398 0.10473 0.10819 Alpha virt. eigenvalues -- 0.11166 0.11585 0.11928 0.13182 0.13642 Alpha virt. eigenvalues -- 0.14095 0.14204 0.14519 0.14892 0.15457 Alpha virt. eigenvalues -- 0.15652 0.15860 0.16084 0.16348 0.16763 Alpha virt. eigenvalues -- 0.17052 0.17534 0.17624 0.17923 0.18081 Alpha virt. eigenvalues -- 0.18702 0.18956 0.19108 0.19891 0.20023 Alpha virt. eigenvalues -- 0.20374 0.20902 0.21177 0.21791 0.23095 Alpha virt. eigenvalues -- 0.23609 0.23991 0.24664 0.26234 0.28515 Alpha virt. eigenvalues -- 0.28907 0.29339 0.29430 0.30152 0.30288 Alpha virt. eigenvalues -- 0.30728 0.31257 0.31452 0.31748 0.32284 Alpha virt. eigenvalues -- 0.32601 0.33092 0.34031 0.34365 0.35342 Alpha virt. eigenvalues -- 0.36850 0.37323 0.38851 0.39481 0.40881 Alpha virt. eigenvalues -- 0.43052 0.45921 0.46378 0.47834 0.49029 Alpha virt. eigenvalues -- 0.50055 0.50868 0.52321 0.52912 0.53044 Alpha virt. eigenvalues -- 0.53336 0.53616 0.54137 0.54362 0.54669 Alpha virt. eigenvalues -- 0.54763 0.55016 0.55387 0.55600 0.55869 Alpha virt. eigenvalues -- 0.56189 0.56377 0.56882 0.57374 0.57497 Alpha virt. eigenvalues -- 0.57630 0.58263 0.58748 0.58993 0.59120 Alpha virt. eigenvalues -- 0.59474 0.60142 0.60329 0.60564 0.60726 Alpha virt. eigenvalues -- 0.60834 0.60915 0.61078 0.61267 0.61563 Alpha virt. eigenvalues -- 0.61835 0.62153 0.62285 0.62365 0.62633 Alpha virt. eigenvalues -- 0.63163 0.63633 0.64067 0.64220 0.64960 Alpha virt. eigenvalues -- 0.65436 0.66021 0.66722 0.67586 0.68313 Alpha virt. eigenvalues -- 0.68690 0.69242 0.70132 0.71146 0.71758 Alpha virt. eigenvalues -- 0.72559 0.74491 0.74699 0.75372 0.77088 Alpha virt. eigenvalues -- 0.77757 0.78180 0.78904 0.80575 0.81239 Alpha virt. eigenvalues -- 0.81949 0.82420 0.83208 0.83653 0.84057 Alpha virt. eigenvalues -- 0.84240 0.84500 0.84773 0.84811 0.85091 Alpha virt. eigenvalues -- 0.85425 0.85696 0.85946 0.86183 0.86770 Alpha virt. eigenvalues -- 0.87261 0.88182 0.88199 0.88393 0.88578 Alpha virt. eigenvalues -- 0.89176 0.89590 0.90183 0.90653 0.90928 Alpha virt. eigenvalues -- 0.91495 0.91940 0.92390 0.92889 0.93664 Alpha virt. eigenvalues -- 0.93969 0.94427 0.94673 0.95389 0.95937 Alpha virt. eigenvalues -- 0.96118 0.97120 0.97260 0.98180 0.99093 Alpha virt. eigenvalues -- 0.99546 0.99976 1.00789 1.01351 1.01660 Alpha virt. eigenvalues -- 1.02134 1.03086 1.04457 1.05805 1.06096 Alpha virt. eigenvalues -- 1.06456 1.07289 1.08153 1.09592 1.10489 Alpha virt. eigenvalues -- 1.11103 1.12584 1.13113 1.13989 1.14596 Alpha virt. eigenvalues -- 1.15185 1.16716 1.17499 1.17728 1.18297 Alpha virt. eigenvalues -- 1.19606 1.19664 1.20084 1.21230 1.21943 Alpha virt. eigenvalues -- 1.22421 1.23763 1.24309 1.25997 1.27272 Alpha virt. eigenvalues -- 1.27346 1.29273 1.31255 1.31910 1.34183 Alpha virt. eigenvalues -- 1.35028 1.35893 1.36574 1.37434 1.38091 Alpha virt. eigenvalues -- 1.39957 1.40462 1.41787 1.43350 1.43838 Alpha virt. eigenvalues -- 1.44440 1.44578 1.45264 1.45486 1.45997 Alpha virt. eigenvalues -- 1.46330 1.47276 1.47622 1.47902 1.48359 Alpha virt. eigenvalues -- 1.49048 1.49541 1.49922 1.50204 1.50671 Alpha virt. eigenvalues -- 1.50862 1.51153 1.51505 1.51716 1.52302 Alpha virt. eigenvalues -- 1.52969 1.53609 1.54611 1.55808 1.57368 Alpha virt. eigenvalues -- 1.59433 1.60341 1.63369 1.64346 1.68202 Alpha virt. eigenvalues -- 1.70471 1.71064 1.72418 1.74732 1.76714 Alpha virt. eigenvalues -- 1.77312 1.78942 1.79072 1.79826 1.80791 Alpha virt. eigenvalues -- 1.81617 1.83231 1.83425 1.84121 1.85470 Alpha virt. eigenvalues -- 1.85754 1.86411 1.87099 1.88662 1.89333 Alpha virt. eigenvalues -- 1.89961 1.90444 1.90651 1.91355 1.91904 Alpha virt. eigenvalues -- 1.92853 1.93953 1.95728 1.96778 1.97799 Alpha virt. eigenvalues -- 1.98228 1.98998 1.99519 2.00304 2.00930 Alpha virt. eigenvalues -- 2.01134 2.01899 2.03445 2.03794 2.05296 Alpha virt. eigenvalues -- 2.06949 2.07064 2.08790 2.09118 2.09827 Alpha virt. eigenvalues -- 2.11678 2.12151 2.12982 2.13426 2.14070 Alpha virt. eigenvalues -- 2.14235 2.14779 2.14896 2.15340 2.15556 Alpha virt. eigenvalues -- 2.15624 2.16142 2.16418 2.17306 2.17464 Alpha virt. eigenvalues -- 2.17655 2.17970 2.18845 2.19129 2.19610 Alpha virt. eigenvalues -- 2.19964 2.20669 2.23126 2.24842 2.28801 Alpha virt. eigenvalues -- 2.29410 2.29863 2.30092 2.30212 2.30786 Alpha virt. eigenvalues -- 2.31380 2.31701 2.32158 2.32889 2.33758 Alpha virt. eigenvalues -- 2.34051 2.34445 2.34773 2.35416 2.37400 Alpha virt. eigenvalues -- 2.40658 2.43220 2.49378 2.50462 2.53145 Alpha virt. eigenvalues -- 2.54784 2.56434 2.57424 2.58155 2.59062 Alpha virt. eigenvalues -- 2.59326 2.59894 2.60843 2.61031 2.62852 Alpha virt. eigenvalues -- 2.63761 2.64641 2.65453 2.65814 2.66171 Alpha virt. eigenvalues -- 2.67759 2.67863 2.68407 2.69927 2.70220 Alpha virt. eigenvalues -- 2.71381 2.71645 2.72852 2.74135 2.75322 Alpha virt. eigenvalues -- 2.76175 2.76320 2.76764 2.77083 2.78147 Alpha virt. eigenvalues -- 2.78365 2.79685 2.80719 2.81433 2.82485 Alpha virt. eigenvalues -- 2.84353 2.87329 2.94974 2.97005 3.01352 Alpha virt. eigenvalues -- 3.03225 3.04714 3.06721 3.09588 3.13268 Alpha virt. eigenvalues -- 3.19711 3.35197 3.38637 3.39534 3.42914 Alpha virt. eigenvalues -- 3.64845 4.05470 4.08464 4.09877 4.10287 Alpha virt. eigenvalues -- 4.10771 4.11857 4.13059 4.13144 4.14630 Alpha virt. eigenvalues -- 4.16867 4.18787 4.21959 4.22008 4.24101 Alpha virt. eigenvalues -- 4.26164 4.31118 4.33232 4.34272 4.35324 Alpha virt. eigenvalues -- 4.36845 4.39594 4.40708 4.42633 4.44716 Alpha virt. eigenvalues -- 4.49590 4.54880 4.60042 4.68497 4.69479 Alpha virt. eigenvalues -- 4.72160 4.74168 4.77802 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 0.951860 2 O -0.575739 3 C 0.087428 4 C -0.489710 5 C 0.664651 6 O -0.503044 7 O -0.486660 8 C -0.025635 9 C -0.460949 10 H 0.151678 11 H 0.157157 12 H 0.148365 13 H 0.154534 14 H 0.159061 15 H 0.158303 16 C 0.151760 17 C -0.161210 18 C -0.132265 19 C -0.126425 20 C -0.130874 21 C -0.175309 22 H 0.142533 23 H 0.123124 24 H 0.122478 25 H 0.123763 26 H 0.118314 27 H 0.152943 28 C -0.078270 29 C -0.135642 30 C -0.122411 31 C -0.129121 32 C -0.130839 33 C -0.176320 34 H 0.143403 35 H 0.131843 36 H 0.133549 37 H 0.138870 38 H 0.161608 39 C -0.144445 40 C -0.174513 41 C -0.121575 42 C -0.133232 43 C -0.123268 44 C -0.155477 45 H 0.138422 46 H 0.127568 47 H 0.128792 48 H 0.127923 49 H 0.155841 50 C -0.082897 51 C -0.166631 52 C -0.125649 53 C -0.125694 54 C -0.133187 55 C -0.186011 56 H 0.180745 57 H 0.137732 58 H 0.137594 59 H 0.138414 60 H 0.162745 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.951860 2 O -0.575739 3 C 0.240371 4 C -0.331406 5 C 0.664651 6 O -0.503044 7 O -0.486660 8 C 0.287961 9 C -0.003748 16 C 0.151760 17 C -0.042896 18 C -0.008502 19 C -0.003947 20 C -0.007750 21 C -0.032776 28 C -0.078270 29 C 0.025966 30 C 0.016459 31 C 0.004428 32 C 0.001004 33 C -0.032917 39 C -0.144445 40 C -0.018672 41 C 0.006348 42 C -0.004440 43 C 0.004299 44 C -0.017055 50 C -0.082897 51 C -0.003886 52 C 0.012765 53 C 0.011900 54 C 0.004545 55 C -0.005266 Electronic spatial extent (au): = 13220.9736 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6153 Y= -2.2034 Z= -0.2029 Tot= 3.4258 Quadrupole moment (field-independent basis, Debye-Ang): XX= -190.3423 YY= -182.1555 ZZ= -186.8925 XY= -0.1218 XZ= 2.0560 YZ= 1.0564 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8789 YY= 4.3080 ZZ= -0.4291 XY= -0.1218 XZ= 2.0560 YZ= 1.0564 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.0239 YYY= -41.9967 ZZZ= 26.9140 XYY= -1.9402 XXY= 3.4325 XXZ= -27.5980 XZZ= -2.0205 YZZ= -30.8030 YYZ= 14.3142 XYZ= -1.5200 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8125.5460 YYYY= -5643.5139 ZZZZ= -3478.1249 XXXY= -18.7323 XXXZ= -38.4785 YYYX= -127.2917 YYYZ= 22.9439 ZZZX= 106.5519 ZZZY= -41.4997 XXYY= -2211.0579 XXZZ= -1913.5365 YYZZ= -1556.7858 XXYZ= 112.2305 YYXZ= 99.1895 ZZXY= 16.9369 N-N= 3.638130702711D+03 E-N=-1.121588633858D+04 KE= 1.674110593672D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-31G(d)\C29H27O3P1\BESSELMAN\23-Jan- 2024\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C29H27O3P Wittig lab cis-oxaphosphetane\\0,1\P,-0.0894922074,0.2484579214,0.1727247136 \O,0.3801883681,0.1311575628,1.7768733751\C,1.8303141752,-0.0292253824 ,1.7177304135\C,2.0253030738,-0.122531852,0.2133273805\C,2.4815891395, -1.3831288934,-0.406736845\O,2.4029775354,-2.5059197183,0.0531998538\O ,2.9666060382,-1.145605574,-1.6680700486\C,3.3260669509,-2.3187479636, -2.4247988956\C,3.8470247121,-1.8532334207,-3.7725881303\H,3.077634027 3,-1.2991244451,-4.320984473\H,4.7192620288,-1.2022513503,-3.652015258 4\H,4.1434619765,-2.7172177624,-4.3778312417\H,4.0821665285,-2.8832076 462,-1.8694476286\H,2.4449214978,-2.9609334784,-2.5264773907\H,2.56529 69863,0.7269944494,-0.200221211\C,2.3035052548,-1.125229494,2.65164039 93\C,3.6799938275,-1.3427150274,2.7982305194\C,4.1580185875,-2.2979128 25,3.6916696154\C,3.2646894604,-3.046763451,4.4623199772\C,1.894541905 6,-2.8259657568,4.3314085362\C,1.4159930009,-1.8675436219,3.4345384897 \H,0.3502358675,-1.6854890026,3.3473853615\H,1.1908307692,-3.397468174 5,4.9315635855\H,3.6362443247,-3.792013493,5.160736332\H,5.2288533436, -2.4586870323,3.7872750219\H,4.3822435634,-0.7643855356,2.2012722093\H ,2.256206639,0.9177063877,2.0743025698\C,-0.5006456406,-1.2714795753,- 0.7895058217\C,-0.7166809462,-2.4538963985,-0.0679699433\C,-1.02720321 42,-3.6382875186,-0.7340849109\C,-1.127127349,-3.6572034869,-2.1261014 434\C,-0.9112377295,-2.4839681163,-2.8500407294\C,-0.594877447,-1.2953 647633,-2.1877024198\H,-0.4382498347,-0.3903757054,-2.7654209311\H,-0. 9937145353,-2.4870337107,-3.9339114546\H,-1.3711900906,-4.5810204413,- 2.6436479706\H,-1.184598042,-4.5485412712,-0.162351758\H,-0.6306377904 ,-2.4541996939,1.0141868245\C,-1.8684503905,0.6117543694,0.7487720184\ C,-2.1924134676,1.0154796189,2.0548340471\C,-3.5122939494,1.3047982485 ,2.4136332012\C,-4.5376308985,1.2009665085,1.4748113638\C,-4.233354990 1,0.8055226403,0.1709312484\C,-2.9160686314,0.5159530929,-0.1832148071 \H,-2.7084248583,0.2035199146,-1.2026253731\H,-5.0223560354,0.71831275 63,-0.5718796378\H,-5.5639711653,1.4238939709,1.7550423513\H,-3.735047 2392,1.609925288,3.4331948887\H,-1.4085976825,1.0976403669,2.797504645 9\C,0.1093276744,1.7454450655,-0.9136275408\C,-0.575268653,2.935110401 6,-0.6232423934\C,-0.396436029,4.070392011,-1.416991033\C,0.4436208466 ,4.0251233882,-2.5284189354\C,1.1275843652,2.8446663679,-2.829213752\C ,0.9819534239,1.7214283581,-2.0168131228\H,1.5586588927,0.829001193,-2 .2377550492\H,1.7907379387,2.8017724104,-3.6891120915\H,0.5720889325,4 .9050053327,-3.1532219719\H,-0.9238868737,4.9869058986,-1.1667245485\H ,-1.2504266834,2.9801843705,0.2234956486\\Version=ES64L-G16RevC.01\Sta te=1-A\HF=-1688.3366011\RMSD=6.069e-09\RMSF=6.990e-06\Dipole=-0.322463 6,0.6982678,-1.1067934\Quadrupole=-1.7623795,0.2212622,1.5411173,1.021 8436,-2.9085142,-0.1772154\PG=C01 [X(C29H27O3P1)]\\@ The archive entry for this job was punched. Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 0 days 7 hours 9 minutes 54.2 seconds. Elapsed time: 0 days 7 hours 11 minutes 20.7 seconds. File lengths (MBytes): RWF= 195 Int= 0 D2E= 0 Chk= 25 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 23 15:02:34 2024. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/93710/Gau-95540.chk" --------------------------------------- C29H27O3P Wittig lab cis-oxaphosphetane --------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). P,0,-0.0894922074,0.2484579214,0.1727247136 O,0,0.3801883681,0.1311575628,1.7768733751 C,0,1.8303141752,-0.0292253824,1.7177304135 C,0,2.0253030738,-0.122531852,0.2133273805 C,0,2.4815891395,-1.3831288934,-0.406736845 O,0,2.4029775354,-2.5059197183,0.0531998538 O,0,2.9666060382,-1.145605574,-1.6680700486 C,0,3.3260669509,-2.3187479636,-2.4247988956 C,0,3.8470247121,-1.8532334207,-3.7725881303 H,0,3.0776340273,-1.2991244451,-4.320984473 H,0,4.7192620288,-1.2022513503,-3.6520152584 H,0,4.1434619765,-2.7172177624,-4.3778312417 H,0,4.0821665285,-2.8832076462,-1.8694476286 H,0,2.4449214978,-2.9609334784,-2.5264773907 H,0,2.5652969863,0.7269944494,-0.200221211 C,0,2.3035052548,-1.125229494,2.6516403993 C,0,3.6799938275,-1.3427150274,2.7982305194 C,0,4.1580185875,-2.297912825,3.6916696154 C,0,3.2646894604,-3.046763451,4.4623199772 C,0,1.8945419056,-2.8259657568,4.3314085362 C,0,1.4159930009,-1.8675436219,3.4345384897 H,0,0.3502358675,-1.6854890026,3.3473853615 H,0,1.1908307692,-3.3974681745,4.9315635855 H,0,3.6362443247,-3.792013493,5.160736332 H,0,5.2288533436,-2.4586870323,3.7872750219 H,0,4.3822435634,-0.7643855356,2.2012722093 H,0,2.256206639,0.9177063877,2.0743025698 C,0,-0.5006456406,-1.2714795753,-0.7895058217 C,0,-0.7166809462,-2.4538963985,-0.0679699433 C,0,-1.0272032142,-3.6382875186,-0.7340849109 C,0,-1.127127349,-3.6572034869,-2.1261014434 C,0,-0.9112377295,-2.4839681163,-2.8500407294 C,0,-0.594877447,-1.2953647633,-2.1877024198 H,0,-0.4382498347,-0.3903757054,-2.7654209311 H,0,-0.9937145353,-2.4870337107,-3.9339114546 H,0,-1.3711900906,-4.5810204413,-2.6436479706 H,0,-1.184598042,-4.5485412712,-0.162351758 H,0,-0.6306377904,-2.4541996939,1.0141868245 C,0,-1.8684503905,0.6117543694,0.7487720184 C,0,-2.1924134676,1.0154796189,2.0548340471 C,0,-3.5122939494,1.3047982485,2.4136332012 C,0,-4.5376308985,1.2009665085,1.4748113638 C,0,-4.2333549901,0.8055226403,0.1709312484 C,0,-2.9160686314,0.5159530929,-0.1832148071 H,0,-2.7084248583,0.2035199146,-1.2026253731 H,0,-5.0223560354,0.7183127563,-0.5718796378 H,0,-5.5639711653,1.4238939709,1.7550423513 H,0,-3.7350472392,1.609925288,3.4331948887 H,0,-1.4085976825,1.0976403669,2.7975046459 C,0,0.1093276744,1.7454450655,-0.9136275408 C,0,-0.575268653,2.9351104016,-0.6232423934 C,0,-0.396436029,4.070392011,-1.416991033 C,0,0.4436208466,4.0251233882,-2.5284189354 C,0,1.1275843652,2.8446663679,-2.829213752 C,0,0.9819534239,1.7214283581,-2.0168131228 H,0,1.5586588927,0.829001193,-2.2377550492 H,0,1.7907379387,2.8017724104,-3.6891120915 H,0,0.5720889325,4.9050053327,-3.1532219719 H,0,-0.9238868737,4.9869058986,-1.1667245485 H,0,-1.2504266834,2.9801843705,0.2234956486 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6756 calculate D2E/DX2 analytically ! ! R2 R(1,4) 2.1475 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.8453 calculate D2E/DX2 analytically ! ! R4 R(1,39) 1.9049 calculate D2E/DX2 analytically ! ! R5 R(1,50) 1.8603 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.4602 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5199 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.5157 calculate D2E/DX2 analytically ! ! R9 R(3,27) 1.0978 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4771 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.2159 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.3721 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.4416 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.5181 calculate D2E/DX2 analytically ! ! R16 R(8,13) 1.0949 calculate D2E/DX2 analytically ! ! R17 R(8,14) 1.0951 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0953 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.095 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.0957 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.4013 calculate D2E/DX2 analytically ! ! R22 R(16,21) 1.397 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.3925 calculate D2E/DX2 analytically ! ! R24 R(17,26) 1.0881 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.3974 calculate D2E/DX2 analytically ! ! R26 R(18,25) 1.087 calculate D2E/DX2 analytically ! ! R27 R(19,20) 1.394 calculate D2E/DX2 analytically ! ! R28 R(19,24) 1.0868 calculate D2E/DX2 analytically ! ! R29 R(20,21) 1.3971 calculate D2E/DX2 analytically ! ! R30 R(20,23) 1.0872 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.0847 calculate D2E/DX2 analytically ! ! R32 R(28,29) 1.4019 calculate D2E/DX2 analytically ! ! R33 R(28,33) 1.4016 calculate D2E/DX2 analytically ! ! R34 R(29,30) 1.3939 calculate D2E/DX2 analytically ! ! R35 R(29,38) 1.0856 calculate D2E/DX2 analytically ! ! R36 R(30,31) 1.3957 calculate D2E/DX2 analytically ! ! R37 R(30,37) 1.0864 calculate D2E/DX2 analytically ! ! R38 R(31,32) 1.3954 calculate D2E/DX2 analytically ! ! R39 R(31,36) 1.0867 calculate D2E/DX2 analytically ! ! R40 R(32,33) 1.397 calculate D2E/DX2 analytically ! ! R41 R(32,35) 1.087 calculate D2E/DX2 analytically ! ! R42 R(33,34) 1.085 calculate D2E/DX2 analytically ! ! R43 R(39,40) 1.4049 calculate D2E/DX2 analytically ! ! R44 R(39,44) 1.4054 calculate D2E/DX2 analytically ! ! R45 R(40,41) 1.398 calculate D2E/DX2 analytically ! ! R46 R(40,49) 1.0829 calculate D2E/DX2 analytically ! ! R47 R(41,42) 1.3941 calculate D2E/DX2 analytically ! ! R48 R(41,48) 1.0873 calculate D2E/DX2 analytically ! ! R49 R(42,43) 1.3961 calculate D2E/DX2 analytically ! ! R50 R(42,47) 1.087 calculate D2E/DX2 analytically ! ! R51 R(43,44) 1.3945 calculate D2E/DX2 analytically ! ! R52 R(43,46) 1.0872 calculate D2E/DX2 analytically ! ! R53 R(44,45) 1.0862 calculate D2E/DX2 analytically ! ! R54 R(50,51) 1.403 calculate D2E/DX2 analytically ! ! R55 R(50,55) 1.4068 calculate D2E/DX2 analytically ! ! R56 R(51,52) 1.3967 calculate D2E/DX2 analytically ! ! R57 R(51,60) 1.0839 calculate D2E/DX2 analytically ! ! R58 R(52,53) 1.3939 calculate D2E/DX2 analytically ! ! R59 R(52,59) 1.0867 calculate D2E/DX2 analytically ! ! R60 R(53,54) 1.3971 calculate D2E/DX2 analytically ! ! R61 R(53,58) 1.0868 calculate D2E/DX2 analytically ! ! R62 R(54,55) 1.3939 calculate D2E/DX2 analytically ! ! R63 R(54,57) 1.0868 calculate D2E/DX2 analytically ! ! R64 R(55,56) 1.0853 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 72.1676 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 120.2653 calculate D2E/DX2 analytically ! ! A3 A(2,1,39) 89.1759 calculate D2E/DX2 analytically ! ! A4 A(2,1,50) 125.8343 calculate D2E/DX2 analytically ! ! A5 A(4,1,28) 94.9901 calculate D2E/DX2 analytically ! ! A6 A(4,1,39) 161.2486 calculate D2E/DX2 analytically ! ! A7 A(4,1,50) 92.5683 calculate D2E/DX2 analytically ! ! A8 A(28,1,39) 96.1251 calculate D2E/DX2 analytically ! ! A9 A(28,1,50) 112.4653 calculate D2E/DX2 analytically ! ! A10 A(39,1,50) 97.0615 calculate D2E/DX2 analytically ! ! A11 A(1,2,3) 104.3172 calculate D2E/DX2 analytically ! ! A12 A(2,3,4) 100.0349 calculate D2E/DX2 analytically ! ! A13 A(2,3,16) 111.3778 calculate D2E/DX2 analytically ! ! A14 A(2,3,27) 106.1038 calculate D2E/DX2 analytically ! ! A15 A(4,3,16) 121.6986 calculate D2E/DX2 analytically ! ! A16 A(4,3,27) 108.9463 calculate D2E/DX2 analytically ! ! A17 A(16,3,27) 107.6064 calculate D2E/DX2 analytically ! ! A18 A(1,4,3) 83.2099 calculate D2E/DX2 analytically ! ! A19 A(1,4,5) 116.3407 calculate D2E/DX2 analytically ! ! A20 A(1,4,15) 110.2798 calculate D2E/DX2 analytically ! ! A21 A(3,4,5) 120.5006 calculate D2E/DX2 analytically ! ! A22 A(3,4,15) 113.0716 calculate D2E/DX2 analytically ! ! A23 A(5,4,15) 110.6961 calculate D2E/DX2 analytically ! ! A24 A(4,5,6) 127.5406 calculate D2E/DX2 analytically ! ! A25 A(4,5,7) 110.326 calculate D2E/DX2 analytically ! ! A26 A(6,5,7) 122.0359 calculate D2E/DX2 analytically ! ! A27 A(5,7,8) 115.4568 calculate D2E/DX2 analytically ! ! A28 A(7,8,9) 107.5819 calculate D2E/DX2 analytically ! ! A29 A(7,8,13) 108.9954 calculate D2E/DX2 analytically ! ! A30 A(7,8,14) 108.9861 calculate D2E/DX2 analytically ! ! A31 A(9,8,13) 111.8041 calculate D2E/DX2 analytically ! ! A32 A(9,8,14) 111.9329 calculate D2E/DX2 analytically ! ! A33 A(13,8,14) 107.4843 calculate D2E/DX2 analytically ! ! A34 A(8,9,10) 111.0129 calculate D2E/DX2 analytically ! ! A35 A(8,9,11) 110.97 calculate D2E/DX2 analytically ! ! A36 A(8,9,12) 109.9647 calculate D2E/DX2 analytically ! ! A37 A(10,9,11) 108.2943 calculate D2E/DX2 analytically ! ! A38 A(10,9,12) 108.202 calculate D2E/DX2 analytically ! ! A39 A(11,9,12) 108.3048 calculate D2E/DX2 analytically ! ! A40 A(3,16,17) 118.9056 calculate D2E/DX2 analytically ! ! A41 A(3,16,21) 122.0863 calculate D2E/DX2 analytically ! ! A42 A(17,16,21) 118.8795 calculate D2E/DX2 analytically ! ! A43 A(16,17,18) 120.7167 calculate D2E/DX2 analytically ! ! A44 A(16,17,26) 119.61 calculate D2E/DX2 analytically ! ! A45 A(18,17,26) 119.6713 calculate D2E/DX2 analytically ! ! A46 A(17,18,19) 120.1305 calculate D2E/DX2 analytically ! ! A47 A(17,18,25) 119.7381 calculate D2E/DX2 analytically ! ! A48 A(19,18,25) 120.1314 calculate D2E/DX2 analytically ! ! A49 A(18,19,20) 119.4508 calculate D2E/DX2 analytically ! ! A50 A(18,19,24) 120.2188 calculate D2E/DX2 analytically ! ! A51 A(20,19,24) 120.3299 calculate D2E/DX2 analytically ! ! A52 A(19,20,21) 120.3718 calculate D2E/DX2 analytically ! ! A53 A(19,20,23) 120.0726 calculate D2E/DX2 analytically ! ! A54 A(21,20,23) 119.5551 calculate D2E/DX2 analytically ! ! A55 A(16,21,20) 120.4413 calculate D2E/DX2 analytically ! ! A56 A(16,21,22) 119.3398 calculate D2E/DX2 analytically ! ! A57 A(20,21,22) 120.2157 calculate D2E/DX2 analytically ! ! A58 A(1,28,29) 117.4303 calculate D2E/DX2 analytically ! ! A59 A(1,28,33) 123.3128 calculate D2E/DX2 analytically ! ! A60 A(29,28,33) 119.2553 calculate D2E/DX2 analytically ! ! A61 A(28,29,30) 120.3337 calculate D2E/DX2 analytically ! ! A62 A(28,29,38) 120.0713 calculate D2E/DX2 analytically ! ! A63 A(30,29,38) 119.5907 calculate D2E/DX2 analytically ! ! A64 A(29,30,31) 120.2702 calculate D2E/DX2 analytically ! ! A65 A(29,30,37) 119.5201 calculate D2E/DX2 analytically ! ! A66 A(31,30,37) 120.2085 calculate D2E/DX2 analytically ! ! A67 A(30,31,32) 119.6664 calculate D2E/DX2 analytically ! ! A68 A(30,31,36) 120.1723 calculate D2E/DX2 analytically ! ! A69 A(32,31,36) 120.1613 calculate D2E/DX2 analytically ! ! A70 A(31,32,33) 120.2935 calculate D2E/DX2 analytically ! ! A71 A(31,32,35) 120.2114 calculate D2E/DX2 analytically ! ! A72 A(33,32,35) 119.4942 calculate D2E/DX2 analytically ! ! A73 A(28,33,32) 120.1791 calculate D2E/DX2 analytically ! ! A74 A(28,33,34) 120.4803 calculate D2E/DX2 analytically ! ! A75 A(32,33,34) 119.3342 calculate D2E/DX2 analytically ! ! A76 A(1,39,40) 123.4558 calculate D2E/DX2 analytically ! ! A77 A(1,39,44) 118.855 calculate D2E/DX2 analytically ! ! A78 A(40,39,44) 117.6569 calculate D2E/DX2 analytically ! ! A79 A(39,40,41) 121.0483 calculate D2E/DX2 analytically ! ! A80 A(39,40,49) 119.5025 calculate D2E/DX2 analytically ! ! A81 A(41,40,49) 119.4479 calculate D2E/DX2 analytically ! ! A82 A(40,41,42) 120.406 calculate D2E/DX2 analytically ! ! A83 A(40,41,48) 119.4815 calculate D2E/DX2 analytically ! ! A84 A(42,41,48) 120.1124 calculate D2E/DX2 analytically ! ! A85 A(41,42,43) 119.3241 calculate D2E/DX2 analytically ! ! A86 A(41,42,47) 120.368 calculate D2E/DX2 analytically ! ! A87 A(43,42,47) 120.3078 calculate D2E/DX2 analytically ! ! A88 A(42,43,44) 120.1257 calculate D2E/DX2 analytically ! ! A89 A(42,43,46) 120.1776 calculate D2E/DX2 analytically ! ! A90 A(44,43,46) 119.6963 calculate D2E/DX2 analytically ! ! A91 A(39,44,43) 121.4383 calculate D2E/DX2 analytically ! ! A92 A(39,44,45) 119.9631 calculate D2E/DX2 analytically ! ! A93 A(43,44,45) 118.5971 calculate D2E/DX2 analytically ! ! A94 A(1,50,51) 120.6202 calculate D2E/DX2 analytically ! ! A95 A(1,50,55) 120.6969 calculate D2E/DX2 analytically ! ! A96 A(51,50,55) 118.6507 calculate D2E/DX2 analytically ! ! A97 A(50,51,52) 120.6062 calculate D2E/DX2 analytically ! ! A98 A(50,51,60) 120.0601 calculate D2E/DX2 analytically ! ! A99 A(52,51,60) 119.3338 calculate D2E/DX2 analytically ! ! A100 A(51,52,53) 120.2572 calculate D2E/DX2 analytically ! ! A101 A(51,52,59) 119.5058 calculate D2E/DX2 analytically ! ! A102 A(53,52,59) 120.2348 calculate D2E/DX2 analytically ! ! A103 A(52,53,54) 119.6143 calculate D2E/DX2 analytically ! ! A104 A(52,53,58) 120.2219 calculate D2E/DX2 analytically ! ! A105 A(54,53,58) 120.1621 calculate D2E/DX2 analytically ! ! A106 A(53,54,55) 120.2826 calculate D2E/DX2 analytically ! ! A107 A(53,54,57) 120.1627 calculate D2E/DX2 analytically ! ! A108 A(55,54,57) 119.546 calculate D2E/DX2 analytically ! ! A109 A(50,55,54) 120.5376 calculate D2E/DX2 analytically ! ! A110 A(50,55,56) 120.2186 calculate D2E/DX2 analytically ! ! A111 A(54,55,56) 119.2402 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 3.6757 calculate D2E/DX2 analytically ! ! D2 D(28,1,2,3) 88.9764 calculate D2E/DX2 analytically ! ! D3 D(39,1,2,3) -174.4109 calculate D2E/DX2 analytically ! ! D4 D(50,1,2,3) -76.2898 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -3.4456 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,5) 117.3114 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,15) -115.577 calculate D2E/DX2 analytically ! ! D8 D(28,1,4,3) -123.6686 calculate D2E/DX2 analytically ! ! D9 D(28,1,4,5) -2.9116 calculate D2E/DX2 analytically ! ! D10 D(28,1,4,15) 124.1999 calculate D2E/DX2 analytically ! ! D11 D(39,1,4,3) 2.5154 calculate D2E/DX2 analytically ! ! D12 D(39,1,4,5) 123.2724 calculate D2E/DX2 analytically ! ! D13 D(39,1,4,15) -109.616 calculate D2E/DX2 analytically ! ! D14 D(50,1,4,3) 123.5087 calculate D2E/DX2 analytically ! ! D15 D(50,1,4,5) -115.7342 calculate D2E/DX2 analytically ! ! D16 D(50,1,4,15) 11.3773 calculate D2E/DX2 analytically ! ! D17 D(2,1,28,29) 14.9192 calculate D2E/DX2 analytically ! ! D18 D(2,1,28,33) -164.6094 calculate D2E/DX2 analytically ! ! D19 D(4,1,28,29) 87.1636 calculate D2E/DX2 analytically ! ! D20 D(4,1,28,33) -92.3651 calculate D2E/DX2 analytically ! ! D21 D(39,1,28,29) -77.71 calculate D2E/DX2 analytically ! ! D22 D(39,1,28,33) 102.7614 calculate D2E/DX2 analytically ! ! D23 D(50,1,28,29) -177.9731 calculate D2E/DX2 analytically ! ! D24 D(50,1,28,33) 2.4983 calculate D2E/DX2 analytically ! ! D25 D(2,1,39,40) 17.1063 calculate D2E/DX2 analytically ! ! D26 D(2,1,39,44) -165.0106 calculate D2E/DX2 analytically ! ! D27 D(4,1,39,40) 11.4321 calculate D2E/DX2 analytically ! ! D28 D(4,1,39,44) -170.6848 calculate D2E/DX2 analytically ! ! D29 D(28,1,39,40) 137.4647 calculate D2E/DX2 analytically ! ! D30 D(28,1,39,44) -44.6522 calculate D2E/DX2 analytically ! ! D31 D(50,1,39,40) -108.9228 calculate D2E/DX2 analytically ! ! D32 D(50,1,39,44) 68.9603 calculate D2E/DX2 analytically ! ! D33 D(2,1,50,51) -64.5137 calculate D2E/DX2 analytically ! ! D34 D(2,1,50,55) 113.3956 calculate D2E/DX2 analytically ! ! D35 D(4,1,50,51) -134.2877 calculate D2E/DX2 analytically ! ! D36 D(4,1,50,55) 43.6215 calculate D2E/DX2 analytically ! ! D37 D(28,1,50,51) 129.2373 calculate D2E/DX2 analytically ! ! D38 D(28,1,50,55) -52.8535 calculate D2E/DX2 analytically ! ! D39 D(39,1,50,51) 29.5909 calculate D2E/DX2 analytically ! ! D40 D(39,1,50,55) -152.4998 calculate D2E/DX2 analytically ! ! D41 D(1,2,3,4) -5.0239 calculate D2E/DX2 analytically ! ! D42 D(1,2,3,16) -134.9882 calculate D2E/DX2 analytically ! ! D43 D(1,2,3,27) 108.1972 calculate D2E/DX2 analytically ! ! D44 D(2,3,4,1) 3.823 calculate D2E/DX2 analytically ! ! D45 D(2,3,4,5) -112.8224 calculate D2E/DX2 analytically ! ! D46 D(2,3,4,15) 113.0118 calculate D2E/DX2 analytically ! ! D47 D(16,3,4,1) 126.8044 calculate D2E/DX2 analytically ! ! D48 D(16,3,4,5) 10.159 calculate D2E/DX2 analytically ! ! D49 D(16,3,4,15) -124.0068 calculate D2E/DX2 analytically ! ! D50 D(27,3,4,1) -107.1893 calculate D2E/DX2 analytically ! ! D51 D(27,3,4,5) 136.1654 calculate D2E/DX2 analytically ! ! D52 D(27,3,4,15) 1.9996 calculate D2E/DX2 analytically ! ! D53 D(2,3,16,17) -175.0842 calculate D2E/DX2 analytically ! ! D54 D(2,3,16,21) 0.7438 calculate D2E/DX2 analytically ! ! D55 D(4,3,16,17) 67.4201 calculate D2E/DX2 analytically ! ! D56 D(4,3,16,21) -116.7519 calculate D2E/DX2 analytically ! ! D57 D(27,3,16,17) -59.1885 calculate D2E/DX2 analytically ! ! D58 D(27,3,16,21) 116.6395 calculate D2E/DX2 analytically ! ! D59 D(1,4,5,6) -76.3784 calculate D2E/DX2 analytically ! ! D60 D(1,4,5,7) 100.0531 calculate D2E/DX2 analytically ! ! D61 D(3,4,5,6) 21.5846 calculate D2E/DX2 analytically ! ! D62 D(3,4,5,7) -161.9839 calculate D2E/DX2 analytically ! ! D63 D(15,4,5,6) 156.7164 calculate D2E/DX2 analytically ! ! D64 D(15,4,5,7) -26.8521 calculate D2E/DX2 analytically ! ! D65 D(4,5,7,8) -174.3729 calculate D2E/DX2 analytically ! ! D66 D(6,5,7,8) 2.2895 calculate D2E/DX2 analytically ! ! D67 D(5,7,8,9) -179.4954 calculate D2E/DX2 analytically ! ! D68 D(5,7,8,13) -58.0857 calculate D2E/DX2 analytically ! ! D69 D(5,7,8,14) 58.9448 calculate D2E/DX2 analytically ! ! D70 D(7,8,9,10) -60.933 calculate D2E/DX2 analytically ! ! D71 D(7,8,9,11) 59.5532 calculate D2E/DX2 analytically ! ! D72 D(7,8,9,12) 179.3605 calculate D2E/DX2 analytically ! ! D73 D(13,8,9,10) 179.429 calculate D2E/DX2 analytically ! ! D74 D(13,8,9,11) -60.0848 calculate D2E/DX2 analytically ! ! D75 D(13,8,9,12) 59.7225 calculate D2E/DX2 analytically ! ! D76 D(14,8,9,10) 58.7698 calculate D2E/DX2 analytically ! ! D77 D(14,8,9,11) 179.256 calculate D2E/DX2 analytically ! ! D78 D(14,8,9,12) -60.9367 calculate D2E/DX2 analytically ! ! D79 D(3,16,17,18) 177.0499 calculate D2E/DX2 analytically ! ! D80 D(3,16,17,26) -3.4555 calculate D2E/DX2 analytically ! ! D81 D(21,16,17,18) 1.0864 calculate D2E/DX2 analytically ! ! D82 D(21,16,17,26) -179.419 calculate D2E/DX2 analytically ! ! D83 D(3,16,21,20) -176.9003 calculate D2E/DX2 analytically ! ! D84 D(3,16,21,22) 2.4559 calculate D2E/DX2 analytically ! ! D85 D(17,16,21,20) -1.0713 calculate D2E/DX2 analytically ! ! D86 D(17,16,21,22) 178.285 calculate D2E/DX2 analytically ! ! D87 D(16,17,18,19) -0.4573 calculate D2E/DX2 analytically ! ! D88 D(16,17,18,25) 179.5456 calculate D2E/DX2 analytically ! ! D89 D(26,17,18,19) -179.9516 calculate D2E/DX2 analytically ! ! D90 D(26,17,18,25) 0.0513 calculate D2E/DX2 analytically ! ! D91 D(17,18,19,20) -0.1991 calculate D2E/DX2 analytically ! ! D92 D(17,18,19,24) -179.9441 calculate D2E/DX2 analytically ! ! D93 D(25,18,19,20) 179.798 calculate D2E/DX2 analytically ! ! D94 D(25,18,19,24) 0.053 calculate D2E/DX2 analytically ! ! D95 D(18,19,20,21) 0.2116 calculate D2E/DX2 analytically ! ! D96 D(18,19,20,23) -179.5291 calculate D2E/DX2 analytically ! ! D97 D(24,19,20,21) 179.9563 calculate D2E/DX2 analytically ! ! D98 D(24,19,20,23) 0.2156 calculate D2E/DX2 analytically ! ! D99 D(19,20,21,16) 0.4327 calculate D2E/DX2 analytically ! ! D100 D(19,20,21,22) -178.9179 calculate D2E/DX2 analytically ! ! D101 D(23,20,21,16) -179.8253 calculate D2E/DX2 analytically ! ! D102 D(23,20,21,22) 0.8242 calculate D2E/DX2 analytically ! ! D103 D(1,28,29,30) -179.8168 calculate D2E/DX2 analytically ! ! D104 D(1,28,29,38) -0.5752 calculate D2E/DX2 analytically ! ! D105 D(33,28,29,30) -0.2682 calculate D2E/DX2 analytically ! ! D106 D(33,28,29,38) 178.9734 calculate D2E/DX2 analytically ! ! D107 D(1,28,33,32) -179.9744 calculate D2E/DX2 analytically ! ! D108 D(1,28,33,34) -0.9034 calculate D2E/DX2 analytically ! ! D109 D(29,28,33,32) 0.5051 calculate D2E/DX2 analytically ! ! D110 D(29,28,33,34) 179.5761 calculate D2E/DX2 analytically ! ! D111 D(28,29,30,31) -0.0623 calculate D2E/DX2 analytically ! ! D112 D(28,29,30,37) 179.539 calculate D2E/DX2 analytically ! ! D113 D(38,29,30,31) -179.3075 calculate D2E/DX2 analytically ! ! D114 D(38,29,30,37) 0.2938 calculate D2E/DX2 analytically ! ! D115 D(29,30,31,32) 0.1575 calculate D2E/DX2 analytically ! ! D116 D(29,30,31,36) -179.8814 calculate D2E/DX2 analytically ! ! D117 D(37,30,31,32) -179.4411 calculate D2E/DX2 analytically ! ! D118 D(37,30,31,36) 0.52 calculate D2E/DX2 analytically ! ! D119 D(30,31,32,33) 0.0806 calculate D2E/DX2 analytically ! ! D120 D(30,31,32,35) -179.5659 calculate D2E/DX2 analytically ! ! D121 D(36,31,32,33) -179.8805 calculate D2E/DX2 analytically ! ! D122 D(36,31,32,35) 0.473 calculate D2E/DX2 analytically ! ! D123 D(31,32,33,28) -0.4144 calculate D2E/DX2 analytically ! ! D124 D(31,32,33,34) -179.4961 calculate D2E/DX2 analytically ! ! D125 D(35,32,33,28) 179.2347 calculate D2E/DX2 analytically ! ! D126 D(35,32,33,34) 0.153 calculate D2E/DX2 analytically ! ! D127 D(1,39,40,41) 178.2119 calculate D2E/DX2 analytically ! ! D128 D(1,39,40,49) -2.2005 calculate D2E/DX2 analytically ! ! D129 D(44,39,40,41) 0.3051 calculate D2E/DX2 analytically ! ! D130 D(44,39,40,49) 179.8927 calculate D2E/DX2 analytically ! ! D131 D(1,39,44,43) -178.2256 calculate D2E/DX2 analytically ! ! D132 D(1,39,44,45) 2.2332 calculate D2E/DX2 analytically ! ! D133 D(40,39,44,43) -0.2195 calculate D2E/DX2 analytically ! ! D134 D(40,39,44,45) -179.7607 calculate D2E/DX2 analytically ! ! D135 D(39,40,41,42) -0.1823 calculate D2E/DX2 analytically ! ! D136 D(39,40,41,48) 179.6723 calculate D2E/DX2 analytically ! ! D137 D(49,40,41,42) -179.7701 calculate D2E/DX2 analytically ! ! D138 D(49,40,41,48) 0.0845 calculate D2E/DX2 analytically ! ! D139 D(40,41,42,43) -0.0367 calculate D2E/DX2 analytically ! ! D140 D(40,41,42,47) 179.8611 calculate D2E/DX2 analytically ! ! D141 D(48,41,42,43) -179.8904 calculate D2E/DX2 analytically ! ! D142 D(48,41,42,47) 0.0074 calculate D2E/DX2 analytically ! ! D143 D(41,42,43,44) 0.1221 calculate D2E/DX2 analytically ! ! D144 D(41,42,43,46) 179.8939 calculate D2E/DX2 analytically ! ! D145 D(47,42,43,44) -179.7757 calculate D2E/DX2 analytically ! ! D146 D(47,42,43,46) -0.0039 calculate D2E/DX2 analytically ! ! D147 D(42,43,44,39) 0.0089 calculate D2E/DX2 analytically ! ! D148 D(42,43,44,45) 179.5562 calculate D2E/DX2 analytically ! ! D149 D(46,43,44,39) -179.7639 calculate D2E/DX2 analytically ! ! D150 D(46,43,44,45) -0.2166 calculate D2E/DX2 analytically ! ! D151 D(1,50,51,52) 178.1655 calculate D2E/DX2 analytically ! ! D152 D(1,50,51,60) -1.825 calculate D2E/DX2 analytically ! ! D153 D(55,50,51,52) 0.2141 calculate D2E/DX2 analytically ! ! D154 D(55,50,51,60) -179.7764 calculate D2E/DX2 analytically ! ! D155 D(1,50,55,54) 179.9495 calculate D2E/DX2 analytically ! ! D156 D(1,50,55,56) -0.747 calculate D2E/DX2 analytically ! ! D157 D(51,50,55,54) -2.1008 calculate D2E/DX2 analytically ! ! D158 D(51,50,55,56) 177.2027 calculate D2E/DX2 analytically ! ! D159 D(50,51,52,53) 1.4762 calculate D2E/DX2 analytically ! ! D160 D(50,51,52,59) -179.0575 calculate D2E/DX2 analytically ! ! D161 D(60,51,52,53) -178.5332 calculate D2E/DX2 analytically ! ! D162 D(60,51,52,59) 0.9331 calculate D2E/DX2 analytically ! ! D163 D(51,52,53,54) -1.2846 calculate D2E/DX2 analytically ! ! D164 D(51,52,53,58) 179.1872 calculate D2E/DX2 analytically ! ! D165 D(59,52,53,54) 179.253 calculate D2E/DX2 analytically ! ! D166 D(59,52,53,58) -0.2752 calculate D2E/DX2 analytically ! ! D167 D(52,53,54,55) -0.6002 calculate D2E/DX2 analytically ! ! D168 D(52,53,54,57) -179.526 calculate D2E/DX2 analytically ! ! D169 D(58,53,54,55) 178.9283 calculate D2E/DX2 analytically ! ! D170 D(58,53,54,57) 0.0025 calculate D2E/DX2 analytically ! ! D171 D(53,54,55,50) 2.3124 calculate D2E/DX2 analytically ! ! D172 D(53,54,55,56) -176.9978 calculate D2E/DX2 analytically ! ! D173 D(57,54,55,50) -178.7552 calculate D2E/DX2 analytically ! ! D174 D(57,54,55,56) 1.9346 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 C29H27O3P Framework group C1[X(C29H27O3P)] Deg. of freedom 174 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 15 0 -0.765589 0.299233 -0.256409 2 8 0 0.183398 1.545023 -0.852298 3 6 0 1.303785 0.867871 -1.499047 4 6 0 0.994374 -0.572378 -1.125008 5 6 0 1.880171 -1.314973 -0.205390 6 8 0 2.661050 -0.854036 0.604638 7 8 0 1.660004 -2.664620 -0.317638 8 6 0 2.377006 -3.489679 0.622201 9 6 0 2.014977 -4.935282 0.332713 10 1 0 0.940255 -5.104090 0.460048 11 1 0 2.287021 -5.209783 -0.691862 12 1 0 2.549693 -5.599833 1.020546 13 1 0 3.450804 -3.308752 0.508447 14 1 0 2.099568 -3.194386 1.639545 15 1 0 0.727021 -1.187542 -1.981983 16 6 0 2.624712 1.518071 -1.138888 17 6 0 3.796108 1.058894 -1.755734 18 6 0 5.021286 1.668981 -1.499067 19 6 0 5.093543 2.757621 -0.625937 20 6 0 3.929971 3.228171 -0.019409 21 6 0 2.701301 2.615180 -0.277423 22 1 0 1.794898 2.994321 0.182213 23 1 0 3.973378 4.079298 0.655653 24 1 0 6.048879 3.235437 -0.425285 25 1 0 5.921247 1.295045 -1.980646 26 1 0 3.748575 0.211207 -2.436283 27 1 0 1.154371 0.995612 -2.579124 28 6 0 -0.461070 -0.375058 1.434078 29 6 0 0.345287 0.381794 2.295680 30 6 0 0.617841 -0.072395 3.584998 31 6 0 0.088959 -1.284846 4.030305 32 6 0 -0.712729 -2.043704 3.176721 33 6 0 -0.984917 -1.595486 1.881897 34 1 0 -1.616925 -2.193980 1.234080 35 1 0 -1.134985 -2.985870 3.516738 36 1 0 0.300893 -1.636488 5.036432 37 1 0 1.250484 0.521087 4.239030 38 1 0 0.771579 1.320911 1.956857 39 6 0 -2.071821 1.582349 0.268833 40 6 0 -2.110633 2.895957 -0.227828 41 6 0 -3.114888 3.785860 0.164691 42 6 0 -4.105075 3.382346 1.059225 43 6 0 -4.084720 2.079109 1.559447 44 6 0 -3.080612 1.194526 1.167284 45 1 0 -3.084465 0.188701 1.577443 46 1 0 -4.849089 1.750294 2.259102 47 1 0 -4.884327 4.075465 1.365742 48 1 0 -3.117408 4.798417 -0.231476 49 1 0 -1.346971 3.226937 -0.920611 50 6 0 -1.898359 -0.782692 -1.259868 51 6 0 -3.016175 -0.238256 -1.909772 52 6 0 -3.844934 -1.043695 -2.694188 53 6 0 -3.587412 -2.408211 -2.815832 54 6 0 -2.479154 -2.961864 -2.170082 55 6 0 -1.627563 -2.154050 -1.418353 56 1 0 -0.744665 -2.592507 -0.964396 57 1 0 -2.265627 -4.023187 -2.265147 58 1 0 -4.240254 -3.036762 -3.415662 59 1 0 -4.697187 -0.600291 -3.202020 60 1 0 -3.244089 0.816350 -1.806345 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1486677 0.1147638 0.0960785 Standard basis: 6-31G(d) (6D, 7F) There are 553 symmetry adapted cartesian basis functions of A symmetry. There are 553 symmetry adapted basis functions of A symmetry. 553 basis functions, 1056 primitive gaussians, 553 cartesian basis functions 120 alpha electrons 120 beta electrons nuclear repulsion energy 3638.1307027113 Hartrees. NAtoms= 60 NActive= 60 NUniq= 60 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 553 RedAO= T EigKep= 4.51D-04 NBF= 553 NBsUse= 553 1.00D-06 EigRej= -1.00D+00 NBFU= 553 Initial guess from the checkpoint file: "/scratch/webmo-1704971/93710/Gau-95540.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. SCF Done: E(RB3LYP) = -1688.33660108 A.U. after 1 cycles NFock= 1 Conv=0.41D-08 -V/T= 2.0085 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 553 NBasis= 553 NAE= 120 NBE= 120 NFC= 0 NFV= 0 NROrb= 553 NOA= 120 NOB= 120 NVA= 433 NVB= 433 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 61 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 180 vectors produced by pass 0 Test12= 5.20D-14 1.00D-09 XBig12= 3.83D+02 5.35D+00. AX will form 72 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 5.20D-14 1.00D-09 XBig12= 8.97D+01 1.03D+00. 180 vectors produced by pass 2 Test12= 5.20D-14 1.00D-09 XBig12= 5.34D-01 5.00D-02. 180 vectors produced by pass 3 Test12= 5.20D-14 1.00D-09 XBig12= 1.97D-03 2.80D-03. 180 vectors produced by pass 4 Test12= 5.20D-14 1.00D-09 XBig12= 2.78D-06 1.35D-04. 148 vectors produced by pass 5 Test12= 5.20D-14 1.00D-09 XBig12= 2.60D-09 3.93D-06. 12 vectors produced by pass 6 Test12= 5.20D-14 1.00D-09 XBig12= 2.13D-12 9.15D-08. 3 vectors produced by pass 7 Test12= 5.20D-14 1.00D-09 XBig12= 2.16D-15 3.19D-09. 3 vectors produced by pass 8 Test12= 5.20D-14 1.00D-09 XBig12= 1.36D-15 1.87D-09. 2 vectors produced by pass 9 Test12= 5.20D-14 1.00D-09 XBig12= 2.53D-15 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 1068 with 183 vectors. Isotropic polarizability for W= 0.000000 324.67 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.18659 -19.16904 -19.16031 -19.10943 -10.28932 Alpha occ. eigenvalues -- -10.24216 -10.22887 -10.20745 -10.20226 -10.20112 Alpha occ. eigenvalues -- -10.20099 -10.20056 -10.19979 -10.19908 -10.19683 Alpha occ. eigenvalues -- -10.19430 -10.19323 -10.19305 -10.19094 -10.18705 Alpha occ. eigenvalues -- -10.18568 -10.18492 -10.18468 -10.18464 -10.18278 Alpha occ. eigenvalues -- -10.18200 -10.17940 -10.17679 -10.17586 -10.17547 Alpha occ. eigenvalues -- -10.17478 -10.17231 -10.16987 -6.63624 -4.80041 Alpha occ. eigenvalues -- -4.79916 -4.79748 -1.07425 -1.03394 -0.98722 Alpha occ. eigenvalues -- -0.86409 -0.85578 -0.84481 -0.83975 -0.77765 Alpha occ. eigenvalues -- -0.77558 -0.75777 -0.75399 -0.74996 -0.74627 Alpha occ. eigenvalues -- -0.73678 -0.73519 -0.72937 -0.71918 -0.67240 Alpha occ. eigenvalues -- -0.64584 -0.61505 -0.61155 -0.60691 -0.60241 Alpha occ. eigenvalues -- -0.59635 -0.59182 -0.58927 -0.57149 -0.56478 Alpha occ. eigenvalues -- -0.53845 -0.52547 -0.51700 -0.51248 -0.50304 Alpha occ. eigenvalues -- -0.48530 -0.47559 -0.46973 -0.46729 -0.46113 Alpha occ. eigenvalues -- -0.45548 -0.45117 -0.44966 -0.44420 -0.44034 Alpha occ. eigenvalues -- -0.43655 -0.42955 -0.42863 -0.42713 -0.42188 Alpha occ. eigenvalues -- -0.41410 -0.41320 -0.41188 -0.40457 -0.40307 Alpha occ. eigenvalues -- -0.39113 -0.38918 -0.37968 -0.37515 -0.36939 Alpha occ. eigenvalues -- -0.36410 -0.35802 -0.35597 -0.35290 -0.34982 Alpha occ. eigenvalues -- -0.34630 -0.34429 -0.33725 -0.33622 -0.33152 Alpha occ. eigenvalues -- -0.32966 -0.32032 -0.31468 -0.29265 -0.28101 Alpha occ. eigenvalues -- -0.26816 -0.26067 -0.25815 -0.25545 -0.24955 Alpha occ. eigenvalues -- -0.24411 -0.23638 -0.23455 -0.22526 -0.21585 Alpha virt. eigenvalues -- -0.03476 -0.01619 -0.01166 -0.00583 -0.00112 Alpha virt. eigenvalues -- 0.00775 0.00932 0.01577 0.02123 0.07110 Alpha virt. eigenvalues -- 0.08094 0.09073 0.10398 0.10473 0.10819 Alpha virt. eigenvalues -- 0.11166 0.11585 0.11928 0.13182 0.13642 Alpha virt. eigenvalues -- 0.14095 0.14204 0.14519 0.14892 0.15457 Alpha virt. eigenvalues -- 0.15652 0.15860 0.16084 0.16348 0.16763 Alpha virt. eigenvalues -- 0.17052 0.17534 0.17624 0.17923 0.18081 Alpha virt. eigenvalues -- 0.18702 0.18956 0.19108 0.19891 0.20023 Alpha virt. eigenvalues -- 0.20374 0.20902 0.21177 0.21791 0.23095 Alpha virt. eigenvalues -- 0.23609 0.23991 0.24664 0.26234 0.28515 Alpha virt. eigenvalues -- 0.28907 0.29339 0.29430 0.30152 0.30288 Alpha virt. eigenvalues -- 0.30727 0.31257 0.31452 0.31748 0.32284 Alpha virt. eigenvalues -- 0.32601 0.33092 0.34031 0.34365 0.35342 Alpha virt. eigenvalues -- 0.36850 0.37323 0.38851 0.39481 0.40881 Alpha virt. eigenvalues -- 0.43052 0.45921 0.46378 0.47834 0.49029 Alpha virt. eigenvalues -- 0.50055 0.50868 0.52321 0.52912 0.53044 Alpha virt. eigenvalues -- 0.53336 0.53616 0.54137 0.54362 0.54669 Alpha virt. eigenvalues -- 0.54763 0.55016 0.55387 0.55600 0.55869 Alpha virt. eigenvalues -- 0.56189 0.56377 0.56882 0.57374 0.57497 Alpha virt. eigenvalues -- 0.57630 0.58262 0.58748 0.58993 0.59120 Alpha virt. eigenvalues -- 0.59474 0.60142 0.60329 0.60564 0.60726 Alpha virt. eigenvalues -- 0.60834 0.60915 0.61078 0.61267 0.61563 Alpha virt. eigenvalues -- 0.61835 0.62153 0.62285 0.62365 0.62633 Alpha virt. eigenvalues -- 0.63163 0.63633 0.64067 0.64220 0.64960 Alpha virt. eigenvalues -- 0.65436 0.66021 0.66722 0.67586 0.68313 Alpha virt. eigenvalues -- 0.68690 0.69242 0.70132 0.71146 0.71758 Alpha virt. eigenvalues -- 0.72559 0.74491 0.74699 0.75372 0.77088 Alpha virt. eigenvalues -- 0.77757 0.78180 0.78904 0.80575 0.81239 Alpha virt. eigenvalues -- 0.81949 0.82420 0.83208 0.83653 0.84057 Alpha virt. eigenvalues -- 0.84240 0.84500 0.84773 0.84811 0.85091 Alpha virt. eigenvalues -- 0.85425 0.85696 0.85946 0.86183 0.86770 Alpha virt. eigenvalues -- 0.87261 0.88182 0.88199 0.88393 0.88578 Alpha virt. eigenvalues -- 0.89176 0.89590 0.90183 0.90653 0.90928 Alpha virt. eigenvalues -- 0.91495 0.91940 0.92390 0.92889 0.93664 Alpha virt. eigenvalues -- 0.93969 0.94427 0.94673 0.95389 0.95937 Alpha virt. eigenvalues -- 0.96118 0.97120 0.97260 0.98180 0.99093 Alpha virt. eigenvalues -- 0.99546 0.99976 1.00789 1.01351 1.01660 Alpha virt. eigenvalues -- 1.02134 1.03086 1.04457 1.05805 1.06096 Alpha virt. eigenvalues -- 1.06456 1.07289 1.08153 1.09592 1.10489 Alpha virt. eigenvalues -- 1.11103 1.12584 1.13113 1.13989 1.14596 Alpha virt. eigenvalues -- 1.15185 1.16716 1.17499 1.17728 1.18297 Alpha virt. eigenvalues -- 1.19606 1.19664 1.20084 1.21230 1.21943 Alpha virt. eigenvalues -- 1.22421 1.23763 1.24309 1.25997 1.27272 Alpha virt. eigenvalues -- 1.27346 1.29273 1.31255 1.31910 1.34183 Alpha virt. eigenvalues -- 1.35028 1.35893 1.36574 1.37434 1.38091 Alpha virt. eigenvalues -- 1.39957 1.40462 1.41787 1.43350 1.43838 Alpha virt. eigenvalues -- 1.44440 1.44578 1.45264 1.45486 1.45997 Alpha virt. eigenvalues -- 1.46330 1.47276 1.47622 1.47902 1.48359 Alpha virt. eigenvalues -- 1.49048 1.49541 1.49922 1.50204 1.50671 Alpha virt. eigenvalues -- 1.50862 1.51153 1.51505 1.51716 1.52302 Alpha virt. eigenvalues -- 1.52969 1.53609 1.54611 1.55808 1.57368 Alpha virt. eigenvalues -- 1.59433 1.60341 1.63369 1.64346 1.68202 Alpha virt. eigenvalues -- 1.70471 1.71064 1.72418 1.74732 1.76714 Alpha virt. eigenvalues -- 1.77312 1.78942 1.79072 1.79826 1.80791 Alpha virt. eigenvalues -- 1.81617 1.83231 1.83425 1.84121 1.85470 Alpha virt. eigenvalues -- 1.85754 1.86411 1.87099 1.88662 1.89333 Alpha virt. eigenvalues -- 1.89961 1.90444 1.90650 1.91355 1.91904 Alpha virt. eigenvalues -- 1.92853 1.93953 1.95728 1.96778 1.97799 Alpha virt. eigenvalues -- 1.98228 1.98998 1.99519 2.00304 2.00930 Alpha virt. eigenvalues -- 2.01134 2.01899 2.03445 2.03794 2.05296 Alpha virt. eigenvalues -- 2.06949 2.07064 2.08790 2.09118 2.09827 Alpha virt. eigenvalues -- 2.11678 2.12151 2.12982 2.13426 2.14070 Alpha virt. eigenvalues -- 2.14235 2.14779 2.14896 2.15340 2.15556 Alpha virt. eigenvalues -- 2.15624 2.16142 2.16418 2.17306 2.17464 Alpha virt. eigenvalues -- 2.17655 2.17970 2.18845 2.19129 2.19610 Alpha virt. eigenvalues -- 2.19964 2.20669 2.23126 2.24842 2.28801 Alpha virt. eigenvalues -- 2.29410 2.29863 2.30092 2.30212 2.30786 Alpha virt. eigenvalues -- 2.31380 2.31701 2.32158 2.32889 2.33758 Alpha virt. eigenvalues -- 2.34051 2.34445 2.34773 2.35416 2.37400 Alpha virt. eigenvalues -- 2.40658 2.43220 2.49378 2.50462 2.53145 Alpha virt. eigenvalues -- 2.54784 2.56434 2.57424 2.58154 2.59062 Alpha virt. eigenvalues -- 2.59326 2.59894 2.60843 2.61031 2.62852 Alpha virt. eigenvalues -- 2.63761 2.64641 2.65453 2.65813 2.66171 Alpha virt. eigenvalues -- 2.67759 2.67863 2.68407 2.69927 2.70220 Alpha virt. eigenvalues -- 2.71381 2.71645 2.72852 2.74135 2.75322 Alpha virt. eigenvalues -- 2.76175 2.76320 2.76764 2.77083 2.78147 Alpha virt. eigenvalues -- 2.78365 2.79685 2.80719 2.81433 2.82485 Alpha virt. eigenvalues -- 2.84353 2.87329 2.94974 2.97005 3.01353 Alpha virt. eigenvalues -- 3.03225 3.04714 3.06721 3.09588 3.13268 Alpha virt. eigenvalues -- 3.19711 3.35197 3.38637 3.39534 3.42914 Alpha virt. eigenvalues -- 3.64845 4.05470 4.08464 4.09877 4.10287 Alpha virt. eigenvalues -- 4.10771 4.11857 4.13059 4.13144 4.14630 Alpha virt. eigenvalues -- 4.16867 4.18787 4.21959 4.22008 4.24101 Alpha virt. eigenvalues -- 4.26164 4.31118 4.33232 4.34272 4.35324 Alpha virt. eigenvalues -- 4.36845 4.39594 4.40708 4.42633 4.44716 Alpha virt. eigenvalues -- 4.49590 4.54880 4.60042 4.68497 4.69479 Alpha virt. eigenvalues -- 4.72160 4.74168 4.77802 Condensed to atoms (all electrons): Mulliken charges: 1 1 P 0.951859 2 O -0.575738 3 C 0.087428 4 C -0.489709 5 C 0.664651 6 O -0.503044 7 O -0.486660 8 C -0.025635 9 C -0.460949 10 H 0.151678 11 H 0.157157 12 H 0.148365 13 H 0.154534 14 H 0.159061 15 H 0.158303 16 C 0.151759 17 C -0.161210 18 C -0.132265 19 C -0.126425 20 C -0.130874 21 C -0.175309 22 H 0.142533 23 H 0.123124 24 H 0.122478 25 H 0.123763 26 H 0.118314 27 H 0.152943 28 C -0.078271 29 C -0.135642 30 C -0.122411 31 C -0.129121 32 C -0.130839 33 C -0.176320 34 H 0.143403 35 H 0.131844 36 H 0.133549 37 H 0.138870 38 H 0.161608 39 C -0.144446 40 C -0.174511 41 C -0.121575 42 C -0.133232 43 C -0.123269 44 C -0.155478 45 H 0.138422 46 H 0.127568 47 H 0.128792 48 H 0.127923 49 H 0.155841 50 C -0.082898 51 C -0.166631 52 C -0.125648 53 C -0.125694 54 C -0.133187 55 C -0.186012 56 H 0.180745 57 H 0.137733 58 H 0.137594 59 H 0.138414 60 H 0.162745 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.951859 2 O -0.575738 3 C 0.240371 4 C -0.331406 5 C 0.664651 6 O -0.503044 7 O -0.486660 8 C 0.287961 9 C -0.003748 16 C 0.151759 17 C -0.042896 18 C -0.008502 19 C -0.003947 20 C -0.007750 21 C -0.032776 28 C -0.078271 29 C 0.025966 30 C 0.016460 31 C 0.004428 32 C 0.001004 33 C -0.032918 39 C -0.144446 40 C -0.018670 41 C 0.006348 42 C -0.004440 43 C 0.004299 44 C -0.017055 50 C -0.082898 51 C -0.003886 52 C 0.012765 53 C 0.011901 54 C 0.004546 55 C -0.005267 APT charges: 1 1 P 2.214020 2 O -0.944037 3 C 0.495450 4 C -0.616393 5 C 1.132911 6 O -0.694414 7 O -0.895264 8 C 0.551856 9 C 0.056321 10 H -0.012287 11 H -0.007959 12 H -0.025156 13 H -0.055170 14 H -0.048139 15 H -0.003027 16 C 0.056717 17 C -0.069089 18 C 0.013947 19 C -0.042512 20 C 0.024944 21 C -0.092600 22 H 0.049916 23 H 0.002427 24 H 0.002906 25 H 0.000238 26 H 0.024693 27 H -0.101655 28 C -0.300643 29 C -0.045297 30 C 0.011287 31 C -0.009577 32 C -0.005492 33 C -0.061622 34 H 0.040360 35 H 0.009432 36 H 0.010467 37 H 0.012359 38 H 0.053809 39 C -0.327822 40 C -0.058273 41 C -0.009975 42 C -0.010310 43 C -0.006464 44 C -0.075585 45 H 0.037938 46 H -0.000194 47 H 0.003681 48 H -0.001885 49 H 0.061637 50 C -0.376811 51 C -0.038306 52 C -0.021786 53 C 0.003421 54 C -0.026643 55 C -0.047239 56 H 0.076690 57 H 0.011726 58 H 0.009922 59 H 0.006557 60 H 0.055992 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 P 2.214020 2 O -0.944037 3 C 0.393795 4 C -0.619420 5 C 1.132911 6 O -0.694414 7 O -0.895264 8 C 0.448547 9 C 0.010919 16 C 0.056717 17 C -0.044396 18 C 0.014185 19 C -0.039605 20 C 0.027371 21 C -0.042683 28 C -0.300643 29 C 0.008512 30 C 0.023646 31 C 0.000890 32 C 0.003940 33 C -0.021262 39 C -0.327822 40 C 0.003363 41 C -0.011861 42 C -0.006629 43 C -0.006658 44 C -0.037647 50 C -0.376811 51 C 0.017686 52 C -0.015229 53 C 0.013343 54 C -0.014916 55 C 0.029451 Electronic spatial extent (au): = 13220.9735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6152 Y= -2.2034 Z= -0.2029 Tot= 3.4257 Quadrupole moment (field-independent basis, Debye-Ang): XX= -190.3422 YY= -182.1554 ZZ= -186.8925 XY= -0.1218 XZ= 2.0561 YZ= 1.0564 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8788 YY= 4.3079 ZZ= -0.4291 XY= -0.1218 XZ= 2.0561 YZ= 1.0564 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.0240 YYY= -41.9965 ZZZ= 26.9142 XYY= -1.9403 XXY= 3.4325 XXZ= -27.5981 XZZ= -2.0206 YZZ= -30.8031 YYZ= 14.3142 XYZ= -1.5200 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8125.5439 YYYY= -5643.5128 ZZZZ= -3478.1236 XXXY= -18.7316 XXXZ= -38.4775 YYYX= -127.2918 YYYZ= 22.9440 ZZZX= 106.5525 ZZZY= -41.4996 XXYY= -2211.0570 XXZZ= -1913.5360 YYZZ= -1556.7857 XXYZ= 112.2308 YYXZ= 99.1898 ZZXY= 16.9370 N-N= 3.638130702711D+03 E-N=-1.121588636229D+04 KE= 1.674110591231D+03 Exact polarizability: 357.186 4.986 339.610 17.477 14.617 277.212 Approx polarizability: 524.207 15.632 549.831 27.319 26.724 443.080 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 --- -2.3063 -1.4407 -0.0017 -0.0012 -0.0005 3.4614 Low frequencies --- 17.0142 27.1637 31.8581 Diagonal vibrational polarizability: 94.3656949 51.8603045 27.4794542 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 -- 17.0089 27.1547 31.8395 Red. masses -- 5.0259 3.5930 4.2770 Frc consts -- 0.0009 0.0016 0.0026 IR Inten -- 0.0757 0.1041 0.0980 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.01 0.02 -0.01 0.01 0.02 -0.00 -0.01 -0.02 2 8 0.01 -0.01 0.03 0.00 0.00 0.04 -0.02 -0.02 -0.06 3 6 -0.01 -0.01 -0.00 -0.01 -0.01 0.02 -0.00 -0.03 -0.03 4 6 0.01 -0.01 0.03 -0.02 -0.00 0.03 -0.01 -0.02 -0.01 5 6 0.02 0.03 0.05 -0.01 0.01 0.03 -0.02 -0.02 0.00 6 8 0.01 0.07 0.03 -0.06 0.03 0.07 -0.03 -0.02 0.01 7 8 0.02 0.03 0.11 0.06 0.00 -0.01 -0.02 -0.02 -0.00 8 6 0.02 0.07 0.15 0.09 0.01 -0.03 -0.02 -0.02 -0.00 9 6 0.00 0.06 0.23 0.30 -0.01 -0.19 0.02 -0.03 -0.03 10 1 0.00 0.08 0.25 0.32 -0.16 -0.30 0.02 -0.05 -0.06 11 1 -0.01 0.00 0.24 0.43 0.12 -0.19 0.04 -0.00 -0.03 12 1 0.01 0.09 0.25 0.33 -0.00 -0.20 0.01 -0.03 -0.03 13 1 0.02 0.05 0.12 0.08 0.16 0.07 -0.02 0.00 0.02 14 1 0.04 0.13 0.13 -0.03 -0.12 -0.02 -0.05 -0.04 -0.00 15 1 0.02 -0.04 0.04 -0.01 -0.01 0.03 -0.02 -0.03 -0.00 16 6 -0.00 -0.00 -0.06 0.00 -0.03 -0.01 -0.01 -0.03 -0.01 17 6 -0.03 0.01 -0.13 -0.02 -0.04 -0.04 0.01 -0.06 0.05 18 6 -0.02 0.01 -0.19 -0.00 -0.06 -0.06 0.00 -0.06 0.08 19 6 0.02 0.00 -0.17 0.03 -0.07 -0.05 -0.02 -0.03 0.04 20 6 0.05 -0.01 -0.11 0.06 -0.06 -0.02 -0.04 0.00 -0.03 21 6 0.04 -0.02 -0.05 0.04 -0.04 0.01 -0.03 0.01 -0.05 22 1 0.06 -0.03 0.01 0.06 -0.03 0.03 -0.04 0.03 -0.09 23 1 0.08 -0.02 -0.10 0.09 -0.07 -0.01 -0.05 0.03 -0.06 24 1 0.02 0.01 -0.22 0.05 -0.09 -0.07 -0.02 -0.03 0.05 25 1 -0.04 0.03 -0.24 -0.02 -0.07 -0.09 0.02 -0.09 0.12 26 1 -0.06 0.02 -0.14 -0.05 -0.03 -0.05 0.03 -0.09 0.09 27 1 -0.05 -0.03 0.00 -0.03 -0.01 0.02 0.02 -0.05 -0.03 28 6 -0.03 -0.04 0.01 -0.04 0.01 0.02 0.02 0.04 -0.01 29 6 -0.05 -0.05 0.04 -0.07 0.02 0.05 -0.06 0.13 -0.01 30 6 -0.07 -0.07 0.04 -0.10 0.03 0.05 -0.04 0.18 0.00 31 6 -0.08 -0.08 0.01 -0.09 0.02 0.04 0.06 0.14 0.02 32 6 -0.06 -0.07 -0.02 -0.05 0.00 0.02 0.14 0.05 0.02 33 6 -0.03 -0.05 -0.02 -0.02 -0.00 0.01 0.12 0.00 0.01 34 1 -0.02 -0.04 -0.04 0.00 -0.01 -0.00 0.18 -0.06 0.01 35 1 -0.06 -0.08 -0.05 -0.04 -0.01 0.01 0.21 0.03 0.04 36 1 -0.10 -0.10 0.00 -0.11 0.02 0.04 0.08 0.18 0.03 37 1 -0.09 -0.08 0.06 -0.13 0.04 0.07 -0.10 0.24 -0.00 38 1 -0.05 -0.04 0.07 -0.08 0.03 0.06 -0.14 0.16 -0.02 39 6 0.00 -0.02 0.03 -0.01 0.01 0.00 -0.01 -0.02 -0.01 40 6 0.04 0.01 0.10 -0.00 0.01 -0.01 0.06 0.04 0.14 41 6 0.04 0.00 0.12 -0.00 0.02 -0.02 0.07 0.03 0.20 42 6 0.01 -0.03 0.07 -0.01 0.03 -0.03 0.01 -0.05 0.10 43 6 -0.03 -0.06 0.00 -0.02 0.03 -0.02 -0.06 -0.11 -0.06 44 6 -0.03 -0.05 -0.02 -0.02 0.02 -0.00 -0.07 -0.09 -0.11 45 1 -0.06 -0.07 -0.07 -0.03 0.03 0.01 -0.12 -0.14 -0.23 46 1 -0.05 -0.08 -0.04 -0.03 0.04 -0.02 -0.11 -0.16 -0.14 47 1 0.01 -0.03 0.08 -0.01 0.03 -0.04 0.02 -0.06 0.14 48 1 0.07 0.02 0.17 0.00 0.01 -0.03 0.13 0.07 0.32 49 1 0.06 0.03 0.14 0.01 0.00 0.00 0.11 0.09 0.22 50 6 0.01 0.02 -0.03 -0.01 0.01 0.01 -0.01 -0.01 -0.02 51 6 0.04 0.05 -0.05 -0.01 0.01 0.01 0.02 0.01 -0.05 52 6 0.05 0.08 -0.09 -0.01 0.01 0.01 0.02 0.03 -0.07 53 6 0.04 0.08 -0.11 -0.01 0.01 0.01 -0.00 0.02 -0.05 54 6 0.00 0.04 -0.08 -0.01 0.01 0.01 -0.03 -0.00 -0.02 55 6 -0.01 0.02 -0.04 -0.01 0.01 0.01 -0.03 -0.01 -0.00 56 1 -0.03 -0.01 -0.02 -0.01 0.01 0.01 -0.05 -0.03 0.01 57 1 -0.01 0.04 -0.09 -0.01 0.01 0.01 -0.05 -0.01 -0.01 58 1 0.04 0.10 -0.14 -0.01 0.01 0.01 -0.00 0.03 -0.06 59 1 0.08 0.10 -0.11 -0.01 0.01 0.01 0.05 0.04 -0.09 60 1 0.06 0.05 -0.04 -0.01 0.01 0.01 0.05 0.02 -0.06 4 5 6 A A A Frequencies -- 36.0805 36.8664 42.8175 Red. masses -- 4.0311 3.8996 4.8911 Frc consts -- 0.0031 0.0031 0.0053 IR Inten -- 0.0635 0.1031 0.0317 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.01 -0.03 0.00 0.01 -0.01 -0.00 -0.02 -0.05 2 8 -0.01 -0.02 -0.05 0.00 0.02 0.01 -0.02 -0.04 -0.12 3 6 0.00 -0.02 -0.02 -0.00 0.03 -0.01 0.01 -0.04 -0.06 4 6 0.00 -0.02 -0.00 -0.01 0.03 -0.02 0.01 -0.04 -0.02 5 6 -0.01 0.01 0.03 -0.00 0.02 -0.02 0.02 -0.01 -0.01 6 8 -0.04 0.03 0.05 0.00 0.02 -0.03 0.02 0.02 -0.03 7 8 0.02 0.00 0.04 -0.01 0.02 -0.01 0.03 -0.01 0.02 8 6 0.01 0.03 0.07 -0.01 0.02 -0.01 0.05 0.02 0.04 9 6 0.04 0.02 0.08 -0.07 0.03 0.04 0.12 0.00 0.05 10 1 0.03 0.01 0.06 -0.07 0.07 0.08 0.12 -0.04 0.03 11 1 0.06 0.00 0.09 -0.12 -0.01 0.04 0.15 0.00 0.06 12 1 0.03 0.04 0.11 -0.07 0.03 0.04 0.13 0.03 0.07 13 1 0.01 0.04 0.09 -0.01 -0.02 -0.06 0.05 0.06 0.06 14 1 -0.02 0.04 0.05 0.04 0.06 -0.01 0.03 0.02 0.04 15 1 0.02 -0.03 0.00 -0.01 0.03 -0.02 0.01 -0.06 -0.01 16 6 -0.00 -0.01 -0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.02 17 6 0.01 -0.02 0.04 -0.03 0.10 -0.15 -0.00 0.09 -0.05 18 6 0.00 -0.02 0.06 -0.01 0.04 -0.12 -0.03 0.13 0.01 19 6 -0.02 -0.00 0.04 0.05 -0.10 0.05 -0.08 0.06 0.10 20 6 -0.03 0.01 -0.00 0.08 -0.19 0.20 -0.11 -0.04 0.12 21 6 -0.03 0.00 -0.02 0.06 -0.14 0.17 -0.08 -0.07 0.06 22 1 -0.04 0.01 -0.05 0.09 -0.20 0.27 -0.10 -0.14 0.08 23 1 -0.05 0.02 -0.02 0.13 -0.30 0.33 -0.15 -0.09 0.19 24 1 -0.02 0.00 0.05 0.06 -0.14 0.08 -0.10 0.08 0.14 25 1 0.02 -0.03 0.09 -0.04 0.12 -0.24 -0.01 0.21 -0.02 26 1 0.03 -0.04 0.05 -0.08 0.21 -0.29 0.04 0.15 -0.12 27 1 0.02 -0.04 -0.02 -0.01 0.04 -0.01 0.05 -0.08 -0.07 28 6 -0.00 -0.02 -0.03 0.01 0.02 -0.00 -0.02 -0.01 -0.04 29 6 -0.14 0.06 0.03 -0.04 0.07 0.01 0.01 -0.04 -0.05 30 6 -0.12 0.05 0.02 -0.03 0.08 0.01 -0.02 -0.04 -0.04 31 6 0.03 -0.04 -0.04 0.04 0.05 0.00 -0.08 -0.00 -0.03 32 6 0.16 -0.12 -0.10 0.09 0.01 -0.01 -0.11 0.02 -0.02 33 6 0.14 -0.10 -0.09 0.07 -0.01 -0.01 -0.08 0.02 -0.03 34 1 0.24 -0.16 -0.13 0.11 -0.04 -0.02 -0.11 0.04 -0.03 35 1 0.27 -0.18 -0.14 0.13 -0.01 -0.01 -0.16 0.05 -0.01 36 1 0.04 -0.05 -0.05 0.05 0.06 0.00 -0.10 -0.00 -0.02 37 1 -0.22 0.11 0.07 -0.07 0.12 0.02 0.01 -0.06 -0.05 38 1 -0.26 0.13 0.08 -0.09 0.09 0.01 0.07 -0.07 -0.06 39 6 0.02 0.00 -0.01 -0.01 -0.00 -0.01 0.03 0.01 -0.04 40 6 -0.02 -0.03 -0.08 -0.02 -0.00 -0.01 0.11 0.04 0.04 41 6 -0.00 -0.01 -0.07 -0.04 -0.02 -0.02 0.17 0.09 0.11 42 6 0.06 0.04 0.02 -0.05 -0.04 -0.03 0.16 0.10 0.09 43 6 0.11 0.07 0.10 -0.04 -0.04 -0.04 0.07 0.07 0.00 44 6 0.08 0.05 0.08 -0.02 -0.02 -0.03 0.01 0.02 -0.06 45 1 0.12 0.07 0.14 -0.01 -0.02 -0.03 -0.06 -0.00 -0.12 46 1 0.16 0.10 0.17 -0.04 -0.05 -0.05 0.05 0.07 -0.01 47 1 0.08 0.05 0.03 -0.07 -0.05 -0.04 0.21 0.14 0.14 48 1 -0.04 -0.03 -0.13 -0.05 -0.02 -0.01 0.24 0.11 0.17 49 1 -0.07 -0.06 -0.15 -0.02 0.01 0.01 0.12 0.04 0.05 50 6 -0.02 0.00 -0.03 0.00 -0.00 0.00 -0.01 -0.03 -0.02 51 6 -0.06 0.00 0.05 -0.01 -0.01 0.01 -0.03 -0.05 -0.00 52 6 -0.09 0.01 0.06 -0.02 -0.02 0.03 -0.05 -0.06 0.04 53 6 -0.06 0.03 -0.01 -0.00 -0.02 0.02 -0.06 -0.06 0.06 54 6 -0.02 0.02 -0.09 0.01 -0.01 0.01 -0.04 -0.05 0.04 55 6 -0.00 0.01 -0.09 0.01 0.00 -0.00 -0.02 -0.04 0.00 56 1 0.03 0.01 -0.15 0.03 0.01 -0.02 -0.01 -0.03 -0.01 57 1 -0.00 0.03 -0.14 0.02 -0.01 0.01 -0.04 -0.05 0.06 58 1 -0.08 0.04 0.00 -0.01 -0.03 0.03 -0.08 -0.08 0.10 59 1 -0.12 0.02 0.12 -0.03 -0.03 0.04 -0.07 -0.07 0.06 60 1 -0.08 -0.01 0.10 -0.03 -0.02 0.02 -0.02 -0.04 -0.02 7 8 9 A A A Frequencies -- 51.4272 55.9942 61.8388 Red. masses -- 4.4930 4.7202 4.2977 Frc consts -- 0.0070 0.0087 0.0097 IR Inten -- 0.1045 0.0406 0.2209 Atom AN X Y Z X Y Z X Y Z 1 15 -0.03 -0.01 0.02 0.01 -0.03 0.02 -0.02 0.00 -0.02 2 8 -0.05 -0.04 -0.04 -0.00 -0.03 0.01 -0.04 0.02 -0.02 3 6 -0.04 -0.05 -0.01 0.00 -0.03 0.01 -0.04 0.03 -0.04 4 6 -0.03 -0.05 0.03 0.01 -0.03 0.02 -0.02 0.03 -0.04 5 6 -0.01 -0.02 0.03 -0.00 -0.06 0.00 0.00 0.05 -0.05 6 8 0.01 -0.00 -0.01 0.02 -0.09 0.00 -0.02 0.07 -0.04 7 8 -0.02 -0.03 0.08 -0.04 -0.05 -0.02 0.06 0.04 -0.06 8 6 0.02 0.01 0.08 -0.05 -0.10 -0.05 0.11 0.07 -0.07 9 6 0.14 -0.02 0.03 -0.09 -0.08 -0.10 0.00 0.07 0.08 10 1 0.15 -0.11 -0.01 -0.10 -0.06 -0.11 0.01 0.14 0.22 11 1 0.21 0.03 0.04 -0.10 -0.05 -0.11 -0.13 -0.03 0.08 12 1 0.17 0.01 0.04 -0.11 -0.12 -0.13 0.04 0.10 0.08 13 1 0.00 0.09 0.12 -0.05 -0.12 -0.05 0.11 0.00 -0.19 14 1 -0.04 -0.04 0.08 -0.04 -0.13 -0.04 0.23 0.17 -0.07 15 1 -0.05 -0.07 0.05 -0.00 -0.02 0.01 -0.02 0.02 -0.04 16 6 -0.05 -0.04 -0.00 -0.01 -0.00 0.00 -0.03 -0.00 -0.03 17 6 -0.04 0.00 -0.02 -0.01 0.07 -0.06 -0.03 -0.08 0.02 18 6 -0.05 0.01 0.01 -0.03 0.13 -0.10 -0.00 -0.16 0.07 19 6 -0.07 -0.03 0.06 -0.05 0.11 -0.08 0.03 -0.16 0.07 20 6 -0.08 -0.06 0.07 -0.04 0.03 -0.01 0.03 -0.07 0.01 21 6 -0.07 -0.07 0.04 -0.02 -0.03 0.03 0.00 0.01 -0.04 22 1 -0.07 -0.09 0.05 -0.02 -0.08 0.08 0.01 0.06 -0.08 23 1 -0.09 -0.09 0.10 -0.06 0.02 0.02 0.06 -0.07 0.01 24 1 -0.07 -0.02 0.08 -0.07 0.16 -0.11 0.05 -0.22 0.12 25 1 -0.04 0.04 -0.00 -0.03 0.19 -0.16 -0.00 -0.22 0.12 26 1 -0.03 0.03 -0.05 0.00 0.09 -0.09 -0.06 -0.08 0.03 27 1 -0.02 -0.08 -0.02 0.00 -0.04 0.01 -0.05 0.04 -0.03 28 6 0.01 0.01 0.02 0.00 -0.00 0.03 -0.00 0.01 -0.02 29 6 0.09 -0.01 -0.04 -0.06 0.05 0.04 0.03 0.00 -0.04 30 6 0.18 -0.02 -0.06 -0.11 0.11 0.08 -0.01 0.03 -0.02 31 6 0.18 -0.00 -0.02 -0.11 0.12 0.10 -0.07 0.07 0.01 32 6 0.09 0.02 0.04 -0.04 0.06 0.09 -0.09 0.08 0.03 33 6 0.00 0.03 0.06 0.02 -0.00 0.05 -0.06 0.05 0.01 34 1 -0.06 0.04 0.10 0.06 -0.04 0.04 -0.08 0.06 0.02 35 1 0.09 0.03 0.07 -0.03 0.06 0.10 -0.14 0.11 0.05 36 1 0.25 -0.01 -0.04 -0.15 0.17 0.13 -0.10 0.10 0.03 37 1 0.24 -0.04 -0.11 -0.16 0.16 0.09 0.01 0.03 -0.04 38 1 0.10 -0.03 -0.07 -0.07 0.05 0.03 0.07 -0.03 -0.07 39 6 -0.02 0.00 0.01 0.02 -0.02 0.02 -0.03 -0.01 0.01 40 6 -0.05 -0.02 -0.05 -0.01 -0.05 -0.04 -0.08 -0.02 -0.01 41 6 -0.05 -0.02 -0.07 0.02 -0.02 -0.02 -0.05 -0.02 0.05 42 6 -0.02 0.02 -0.02 0.08 0.03 0.07 0.03 -0.00 0.15 43 6 0.01 0.04 0.05 0.10 0.06 0.12 0.07 0.01 0.16 44 6 0.01 0.04 0.06 0.07 0.03 0.10 0.04 -0.00 0.09 45 1 0.04 0.06 0.11 0.09 0.05 0.15 0.07 0.01 0.11 46 1 0.04 0.07 0.08 0.15 0.10 0.19 0.13 0.02 0.23 47 1 -0.02 0.02 -0.04 0.11 0.05 0.09 0.06 0.01 0.21 48 1 -0.08 -0.04 -0.12 0.00 -0.04 -0.07 -0.08 -0.02 0.04 49 1 -0.07 -0.05 -0.09 -0.05 -0.08 -0.11 -0.13 -0.03 -0.08 50 6 -0.03 0.01 0.00 0.02 -0.03 0.01 -0.00 -0.02 -0.02 51 6 0.05 0.07 -0.08 0.05 -0.02 -0.03 -0.01 -0.04 -0.03 52 6 0.07 0.11 -0.15 0.09 0.00 -0.09 0.03 -0.05 -0.06 53 6 0.02 0.10 -0.13 0.10 0.00 -0.11 0.08 -0.04 -0.07 54 6 -0.07 0.04 -0.03 0.06 -0.01 -0.07 0.07 -0.02 -0.05 55 6 -0.09 -0.00 0.03 0.02 -0.03 -0.00 0.03 -0.01 -0.02 56 1 -0.14 -0.04 0.10 0.00 -0.04 0.02 0.03 0.01 -0.00 57 1 -0.11 0.03 -0.01 0.07 -0.01 -0.08 0.10 -0.02 -0.06 58 1 0.04 0.13 -0.19 0.13 0.02 -0.17 0.11 -0.05 -0.10 59 1 0.14 0.15 -0.23 0.12 0.01 -0.12 0.03 -0.07 -0.07 60 1 0.09 0.08 -0.10 0.04 -0.02 -0.01 -0.04 -0.05 -0.01 10 11 12 A A A Frequencies -- 67.6175 73.5653 91.1359 Red. masses -- 2.8947 4.2713 4.0178 Frc consts -- 0.0078 0.0136 0.0197 IR Inten -- 0.0307 0.1884 0.2318 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 -0.01 0.02 -0.06 0.02 0.04 0.01 0.02 -0.02 2 8 0.00 -0.03 -0.01 -0.03 0.00 0.05 -0.00 0.03 -0.03 3 6 0.01 -0.03 -0.00 -0.04 -0.00 0.05 0.00 0.03 -0.02 4 6 0.00 -0.03 0.01 -0.04 -0.00 0.04 -0.00 0.03 -0.01 5 6 0.04 -0.03 -0.02 -0.03 -0.00 0.03 -0.01 0.03 -0.01 6 8 0.03 -0.02 -0.02 -0.07 -0.01 0.07 -0.02 0.03 0.00 7 8 0.10 -0.03 -0.06 0.04 -0.01 -0.04 -0.01 0.03 -0.02 8 6 0.21 -0.03 -0.13 0.10 -0.03 -0.10 -0.03 0.02 -0.01 9 6 -0.01 -0.01 0.08 -0.06 -0.01 0.01 -0.04 0.03 -0.04 10 1 0.00 0.11 0.35 -0.05 0.08 0.18 -0.04 0.03 -0.05 11 1 -0.28 -0.14 0.04 -0.24 -0.07 -0.03 -0.03 0.04 -0.04 12 1 0.08 -0.01 0.01 -0.00 -0.03 -0.05 -0.05 0.01 -0.04 13 1 0.21 -0.16 -0.38 0.10 -0.12 -0.25 -0.03 0.02 0.01 14 1 0.46 0.10 -0.10 0.26 0.04 -0.08 -0.04 0.01 -0.01 15 1 -0.01 -0.03 0.01 -0.03 0.00 0.04 -0.02 0.02 -0.00 16 6 -0.00 -0.02 0.00 -0.04 -0.01 0.03 0.00 0.02 -0.02 17 6 0.01 0.00 0.01 -0.05 -0.02 0.01 0.01 0.01 -0.01 18 6 -0.00 0.02 0.02 -0.05 -0.01 -0.03 0.01 -0.01 0.01 19 6 -0.03 0.03 0.01 -0.02 -0.01 -0.04 0.01 -0.01 0.01 20 6 -0.04 0.01 0.00 -0.01 0.00 -0.02 0.01 0.00 0.00 21 6 -0.03 -0.01 -0.00 -0.02 -0.00 0.02 0.01 0.02 -0.01 22 1 -0.04 -0.03 -0.01 -0.01 0.00 0.04 0.01 0.03 -0.02 23 1 -0.06 0.01 0.00 0.01 0.01 -0.03 0.02 0.00 0.00 24 1 -0.04 0.05 0.01 -0.02 -0.00 -0.07 0.02 -0.02 0.03 25 1 0.01 0.04 0.02 -0.06 -0.02 -0.05 0.01 -0.02 0.02 26 1 0.03 -0.00 0.01 -0.07 -0.02 0.01 0.00 0.01 -0.01 27 1 0.01 -0.04 -0.00 -0.05 -0.00 0.05 0.01 0.02 -0.02 28 6 0.01 -0.01 0.02 -0.06 0.02 0.03 -0.01 -0.01 -0.02 29 6 -0.02 0.00 0.03 -0.05 0.01 0.03 -0.07 0.00 0.03 30 6 -0.05 0.02 0.04 0.04 -0.04 -0.00 -0.08 -0.03 0.02 31 6 -0.04 0.02 0.04 0.12 -0.09 -0.04 -0.02 -0.07 -0.03 32 6 -0.01 0.00 0.03 0.11 -0.08 -0.03 0.03 -0.07 -0.07 33 6 0.01 -0.01 0.02 0.01 -0.03 0.01 0.03 -0.04 -0.06 34 1 0.03 -0.03 0.01 0.01 -0.02 0.01 0.05 -0.05 -0.07 35 1 -0.01 -0.00 0.03 0.17 -0.12 -0.06 0.06 -0.10 -0.11 36 1 -0.07 0.03 0.05 0.20 -0.14 -0.07 -0.02 -0.09 -0.04 37 1 -0.07 0.04 0.05 0.04 -0.04 -0.01 -0.12 -0.01 0.05 38 1 -0.03 0.01 0.03 -0.11 0.05 0.06 -0.11 0.03 0.07 39 6 0.02 -0.00 0.01 -0.05 0.05 -0.01 0.00 0.00 -0.02 40 6 0.02 -0.01 -0.00 0.04 0.06 0.01 -0.03 -0.00 -0.03 41 6 -0.01 -0.02 -0.04 0.09 0.11 0.01 -0.02 -0.01 0.00 42 6 -0.03 -0.02 -0.07 0.04 0.15 -0.02 0.02 -0.00 0.05 43 6 -0.02 -0.02 -0.05 -0.05 0.14 -0.05 0.05 0.00 0.06 44 6 0.00 -0.01 -0.01 -0.09 0.08 -0.05 0.03 0.00 0.02 45 1 0.01 -0.00 0.01 -0.16 0.08 -0.07 0.06 0.01 0.03 46 1 -0.04 -0.02 -0.07 -0.08 0.17 -0.07 0.08 0.00 0.09 47 1 -0.05 -0.03 -0.11 0.08 0.19 -0.01 0.03 -0.00 0.08 48 1 -0.01 -0.03 -0.06 0.16 0.12 0.04 -0.05 -0.01 -0.01 49 1 0.03 -0.01 0.01 0.07 0.03 0.04 -0.06 0.00 -0.06 50 6 -0.01 0.02 0.01 -0.02 -0.02 0.03 0.03 0.01 -0.01 51 6 0.02 0.06 -0.00 -0.01 -0.06 -0.01 0.14 0.03 -0.17 52 6 -0.01 0.09 0.00 0.05 -0.09 -0.05 0.12 -0.00 -0.13 53 6 -0.08 0.08 0.02 0.12 -0.08 -0.06 -0.01 -0.05 0.11 54 6 -0.10 0.04 0.03 0.11 -0.04 -0.00 -0.10 -0.06 0.25 55 6 -0.06 0.01 0.02 0.04 -0.01 0.04 -0.06 -0.03 0.17 56 1 -0.08 -0.02 0.02 0.04 0.02 0.07 -0.10 -0.03 0.25 57 1 -0.15 0.03 0.04 0.16 -0.03 -0.00 -0.20 -0.10 0.42 58 1 -0.10 0.10 0.03 0.18 -0.10 -0.10 -0.04 -0.08 0.16 59 1 0.01 0.12 -0.00 0.06 -0.12 -0.09 0.20 0.01 -0.26 60 1 0.06 0.07 -0.01 -0.06 -0.07 -0.01 0.22 0.06 -0.32 13 14 15 A A A Frequencies -- 105.9692 115.8933 125.4573 Red. masses -- 6.6758 5.0756 4.6511 Frc consts -- 0.0442 0.0402 0.0431 IR Inten -- 1.0737 0.5424 0.5564 Atom AN X Y Z X Y Z X Y Z 1 15 -0.03 -0.02 -0.05 -0.04 -0.01 -0.02 -0.01 -0.07 0.03 2 8 0.05 -0.01 0.10 0.02 0.02 0.12 0.03 -0.01 0.20 3 6 0.06 -0.00 0.10 0.02 0.03 0.10 -0.03 0.07 0.04 4 6 0.03 -0.02 0.01 -0.01 0.02 0.04 -0.02 0.02 -0.12 5 6 -0.04 -0.03 0.08 0.01 -0.02 0.01 -0.02 0.02 -0.15 6 8 -0.24 -0.01 0.26 0.22 -0.05 -0.18 -0.05 0.05 -0.13 7 8 0.14 -0.04 -0.08 -0.18 -0.00 0.17 0.03 0.01 -0.14 8 6 0.04 -0.03 -0.00 0.08 -0.01 -0.02 -0.08 0.10 0.02 9 6 -0.02 -0.03 0.05 0.09 -0.02 0.01 0.04 0.06 0.08 10 1 -0.03 0.03 0.00 0.14 -0.10 0.31 0.02 0.03 -0.14 11 1 0.03 -0.10 0.08 -0.18 0.05 -0.08 0.27 -0.02 0.16 12 1 -0.09 -0.02 0.12 0.33 -0.01 -0.17 -0.08 0.15 0.25 13 1 0.06 -0.10 0.05 0.04 0.05 -0.28 -0.07 0.14 0.19 14 1 0.00 0.03 -0.03 0.31 -0.06 0.05 -0.26 0.16 -0.04 15 1 0.11 0.00 -0.03 0.01 0.05 0.02 -0.02 0.08 -0.17 16 6 0.07 -0.02 0.11 0.04 0.01 0.09 -0.01 0.03 0.03 17 6 0.05 0.02 0.04 0.02 -0.01 0.07 -0.02 0.01 0.03 18 6 0.04 0.08 -0.07 0.03 0.00 -0.00 -0.01 -0.00 0.02 19 6 0.06 0.10 -0.10 0.07 0.03 -0.04 0.01 0.00 0.01 20 6 0.09 0.05 -0.00 0.09 0.04 -0.00 0.02 0.03 0.01 21 6 0.09 -0.01 0.10 0.08 0.03 0.06 0.01 0.04 0.02 22 1 0.11 -0.03 0.16 0.10 0.05 0.09 0.02 0.06 0.03 23 1 0.10 0.06 -0.02 0.12 0.06 -0.03 0.04 0.03 0.01 24 1 0.05 0.16 -0.19 0.07 0.04 -0.10 0.02 -0.01 0.01 25 1 0.02 0.11 -0.13 0.01 -0.02 -0.03 -0.02 -0.02 0.03 26 1 0.03 0.01 0.05 -0.01 -0.03 0.09 -0.03 0.01 0.04 27 1 0.07 0.04 0.10 0.02 0.07 0.11 -0.10 0.20 0.06 28 6 -0.04 0.00 -0.06 -0.06 -0.01 -0.03 0.02 -0.09 0.01 29 6 0.03 0.01 -0.13 -0.06 0.02 -0.06 0.01 -0.04 -0.01 30 6 0.08 0.04 -0.13 -0.02 0.04 -0.06 -0.01 0.03 0.02 31 6 0.07 0.07 -0.07 0.01 0.04 -0.04 0.00 0.04 0.07 32 6 -0.01 0.07 -0.00 0.02 0.00 -0.01 0.04 -0.02 0.09 33 6 -0.06 0.04 -0.00 -0.02 -0.02 -0.01 0.04 -0.08 0.06 34 1 -0.11 0.04 0.04 -0.02 -0.04 0.01 0.06 -0.13 0.08 35 1 -0.02 0.10 0.05 0.05 -0.00 0.01 0.05 -0.01 0.13 36 1 0.11 0.09 -0.07 0.04 0.05 -0.04 -0.01 0.10 0.09 37 1 0.15 0.03 -0.19 -0.03 0.07 -0.08 -0.03 0.07 -0.00 38 1 0.04 -0.02 -0.18 -0.10 0.03 -0.08 -0.01 -0.06 -0.05 39 6 -0.05 -0.04 -0.06 -0.06 -0.02 -0.05 -0.00 -0.07 0.02 40 6 -0.07 -0.03 -0.05 -0.05 -0.02 -0.04 0.07 -0.07 -0.01 41 6 -0.03 -0.03 0.03 -0.00 0.01 0.02 0.12 -0.01 -0.05 42 6 0.03 -0.02 0.10 0.03 0.04 0.06 0.08 0.06 -0.07 43 6 0.04 -0.03 0.07 -0.00 0.03 0.04 -0.01 0.06 -0.05 44 6 -0.00 -0.04 -0.02 -0.05 -0.00 -0.02 -0.04 -0.00 -0.00 45 1 0.01 -0.05 -0.03 -0.06 -0.01 -0.04 -0.10 0.00 0.01 46 1 0.08 -0.03 0.12 0.02 0.04 0.07 -0.04 0.12 -0.06 47 1 0.07 -0.01 0.18 0.07 0.06 0.12 0.11 0.10 -0.09 48 1 -0.04 -0.02 0.05 0.01 0.02 0.03 0.18 -0.02 -0.07 49 1 -0.10 -0.03 -0.08 -0.06 -0.03 -0.06 0.11 -0.12 0.01 50 6 -0.01 0.00 -0.10 -0.03 -0.01 -0.06 -0.03 -0.05 0.01 51 6 -0.02 0.01 -0.09 -0.03 -0.02 -0.07 0.00 -0.02 -0.02 52 6 -0.07 -0.00 -0.03 -0.05 -0.03 -0.04 -0.00 0.01 -0.04 53 6 -0.11 -0.02 0.03 -0.06 -0.04 -0.00 -0.04 0.01 -0.04 54 6 -0.10 -0.02 0.00 -0.05 -0.03 -0.01 -0.08 -0.03 -0.01 55 6 -0.04 -0.01 -0.07 -0.03 -0.02 -0.04 -0.06 -0.06 0.01 56 1 -0.04 -0.01 -0.08 -0.03 -0.01 -0.04 -0.07 -0.08 0.01 57 1 -0.13 -0.03 0.04 -0.06 -0.03 0.02 -0.11 -0.04 -0.01 58 1 -0.16 -0.03 0.09 -0.08 -0.05 0.03 -0.05 0.03 -0.06 59 1 -0.07 -0.00 -0.01 -0.05 -0.04 -0.03 0.03 0.04 -0.07 60 1 0.01 0.01 -0.11 -0.03 -0.02 -0.08 0.03 -0.01 -0.02 16 17 18 A A A Frequencies -- 142.5081 160.5021 195.2264 Red. masses -- 4.5922 4.0605 4.8595 Frc consts -- 0.0549 0.0616 0.1091 IR Inten -- 7.8971 13.1920 4.3245 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 0.07 0.01 -0.04 0.00 0.01 -0.01 -0.00 0.01 2 8 0.03 0.00 0.01 -0.04 -0.03 0.01 0.05 -0.02 0.15 3 6 0.03 -0.03 0.01 -0.01 -0.02 0.03 -0.03 -0.01 -0.00 4 6 -0.02 -0.05 -0.08 0.09 -0.02 0.07 0.05 -0.03 -0.04 5 6 -0.04 -0.11 -0.13 0.19 -0.01 0.00 -0.01 -0.02 0.02 6 8 -0.03 -0.13 -0.13 0.23 -0.03 -0.03 -0.04 -0.03 0.05 7 8 -0.01 -0.13 -0.13 0.22 -0.02 -0.06 -0.05 -0.03 0.05 8 6 -0.03 -0.01 0.02 -0.02 -0.06 0.07 0.01 -0.03 0.00 9 6 0.13 -0.08 0.18 -0.06 -0.03 -0.02 0.01 -0.04 0.01 10 1 0.13 -0.17 0.07 -0.13 0.10 -0.42 0.04 -0.09 0.16 11 1 0.31 -0.23 0.27 0.28 -0.09 0.08 -0.13 0.01 -0.05 12 1 0.11 0.09 0.37 -0.40 -0.08 0.19 0.15 -0.04 -0.10 13 1 -0.04 0.06 0.10 0.02 -0.14 0.32 -0.00 -0.02 -0.06 14 1 -0.14 0.08 -0.04 -0.22 -0.06 0.02 0.07 -0.05 0.02 15 1 -0.08 0.03 -0.11 0.09 -0.04 0.08 0.08 -0.03 -0.05 16 6 0.03 -0.06 0.05 -0.03 0.02 -0.00 -0.04 0.02 -0.09 17 6 0.04 -0.03 0.04 -0.04 0.00 -0.01 -0.03 0.03 -0.08 18 6 0.02 0.04 -0.01 -0.03 -0.04 -0.00 -0.03 -0.01 0.01 19 6 -0.00 0.06 -0.04 -0.00 -0.05 0.00 -0.05 -0.05 0.07 20 6 -0.00 0.01 -0.00 0.01 -0.01 -0.00 -0.07 -0.02 0.00 21 6 0.02 -0.05 0.04 -0.01 0.02 -0.01 -0.07 0.02 -0.09 22 1 0.01 -0.08 0.05 -0.00 0.04 -0.01 -0.08 0.01 -0.11 23 1 -0.02 0.02 -0.02 0.03 -0.01 -0.00 -0.09 -0.04 0.03 24 1 -0.02 0.12 -0.09 0.01 -0.08 0.02 -0.05 -0.10 0.15 25 1 0.02 0.07 -0.03 -0.03 -0.06 -0.00 -0.01 -0.01 0.04 26 1 0.06 -0.04 0.05 -0.06 -0.00 -0.01 -0.02 0.04 -0.10 27 1 0.05 0.03 0.01 -0.03 -0.05 0.03 -0.16 0.02 0.02 28 6 0.01 0.05 -0.02 -0.05 0.00 -0.00 -0.02 -0.12 -0.07 29 6 -0.01 0.04 0.01 -0.05 0.02 -0.02 -0.01 -0.06 -0.14 30 6 -0.04 0.01 0.00 -0.02 0.03 -0.02 -0.01 0.05 -0.11 31 6 -0.03 -0.01 -0.04 0.02 0.01 -0.02 -0.02 0.09 -0.02 32 6 -0.01 0.00 -0.08 0.01 -0.00 -0.00 0.01 -0.00 0.03 33 6 0.01 0.03 -0.07 -0.03 -0.01 0.01 0.01 -0.11 -0.01 34 1 0.02 0.05 -0.09 -0.03 -0.01 0.02 0.03 -0.16 0.02 35 1 -0.00 -0.01 -0.11 0.04 -0.01 0.01 0.03 0.02 0.10 36 1 -0.05 -0.03 -0.05 0.05 0.01 -0.03 -0.04 0.17 0.02 37 1 -0.06 -0.00 0.04 -0.02 0.04 -0.04 -0.02 0.10 -0.15 38 1 -0.02 0.05 0.04 -0.08 0.03 -0.03 -0.02 -0.08 -0.21 39 6 -0.01 0.07 0.03 -0.07 0.00 -0.00 0.03 0.00 0.11 40 6 -0.05 0.07 0.04 -0.06 0.01 -0.00 0.05 -0.00 0.09 41 6 -0.09 0.03 0.04 -0.04 0.03 0.02 0.02 -0.00 -0.00 42 6 -0.08 -0.00 0.03 -0.03 0.05 0.04 -0.04 0.01 -0.06 43 6 -0.03 -0.00 0.03 -0.05 0.05 0.02 -0.03 0.03 0.01 44 6 0.00 0.04 0.03 -0.07 0.02 0.00 0.01 0.03 0.10 45 1 0.04 0.04 0.03 -0.09 0.02 0.01 0.01 0.05 0.15 46 1 -0.02 -0.03 0.03 -0.05 0.06 0.04 -0.06 0.05 -0.02 47 1 -0.12 -0.04 0.02 -0.00 0.07 0.06 -0.08 -0.00 -0.15 48 1 -0.13 0.03 0.04 -0.02 0.03 0.02 0.04 -0.02 -0.03 49 1 -0.06 0.10 0.04 -0.06 -0.00 -0.01 0.09 -0.02 0.12 50 6 -0.01 0.06 0.03 0.02 0.02 -0.05 0.07 0.12 -0.12 51 6 -0.02 0.02 0.01 0.01 0.02 -0.04 0.04 0.07 -0.11 52 6 0.03 -0.02 -0.00 -0.02 0.01 0.00 0.01 -0.01 0.02 53 6 0.08 -0.01 0.02 -0.04 0.00 0.04 0.02 -0.02 0.13 54 6 0.08 0.03 0.06 -0.01 0.01 0.00 0.10 0.05 0.06 55 6 0.03 0.07 0.06 0.02 0.02 -0.04 0.13 0.13 -0.07 56 1 0.04 0.10 0.07 0.03 0.03 -0.05 0.16 0.19 -0.07 57 1 0.12 0.04 0.07 -0.02 0.01 0.02 0.12 0.05 0.12 58 1 0.12 -0.04 0.00 -0.07 -0.01 0.08 -0.02 -0.09 0.25 59 1 0.03 -0.06 -0.03 -0.03 0.00 0.02 -0.04 -0.08 0.04 60 1 -0.06 0.01 -0.00 0.02 0.02 -0.05 0.02 0.08 -0.14 19 20 21 A A A Frequencies -- 207.7977 217.2207 223.8836 Red. masses -- 4.6780 5.1669 5.1414 Frc consts -- 0.1190 0.1436 0.1518 IR Inten -- 1.8238 0.1513 1.4100 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 -0.00 -0.01 0.03 0.01 0.00 0.01 0.02 0.01 2 8 -0.01 -0.03 -0.07 -0.05 0.02 -0.01 0.13 -0.01 0.14 3 6 0.02 -0.05 0.01 -0.05 0.00 0.04 0.02 -0.07 -0.03 4 6 -0.02 -0.02 -0.01 -0.03 0.01 0.01 -0.05 -0.04 -0.03 5 6 0.03 0.06 -0.00 -0.02 0.02 -0.02 -0.01 0.03 -0.03 6 8 0.04 0.13 -0.05 -0.00 0.02 -0.03 -0.00 0.10 -0.08 7 8 0.06 0.07 0.04 -0.03 0.02 -0.01 0.02 0.03 0.00 8 6 0.02 0.04 0.03 -0.01 0.04 -0.01 0.01 0.04 0.00 9 6 -0.07 0.09 -0.09 0.00 0.04 -0.00 -0.04 0.06 -0.05 10 1 -0.09 0.18 -0.16 0.00 0.03 0.00 -0.06 0.12 -0.12 11 1 -0.04 0.16 -0.10 -0.00 0.04 -0.00 -0.01 0.09 -0.05 12 1 -0.17 -0.02 -0.12 0.01 0.05 -0.01 -0.12 0.00 -0.05 13 1 0.03 0.00 0.05 -0.02 0.05 -0.01 0.01 0.02 0.01 14 1 0.01 0.01 0.03 -0.02 0.05 -0.01 0.00 0.02 0.00 15 1 -0.00 -0.05 -0.00 -0.04 0.03 0.00 -0.06 -0.06 -0.01 16 6 0.03 -0.12 0.12 -0.08 -0.07 0.14 0.07 -0.14 -0.09 17 6 0.03 -0.12 0.13 -0.13 -0.13 0.12 0.13 -0.07 -0.03 18 6 0.00 -0.01 -0.01 -0.14 -0.07 -0.03 0.07 0.04 0.03 19 6 -0.03 0.08 -0.11 -0.12 0.01 -0.14 -0.05 0.06 0.03 20 6 -0.01 -0.02 0.00 -0.07 -0.04 0.00 -0.11 -0.05 -0.01 21 6 0.02 -0.13 0.12 -0.07 -0.09 0.15 -0.04 -0.15 -0.07 22 1 0.02 -0.16 0.16 -0.05 -0.10 0.19 -0.08 -0.24 -0.11 23 1 -0.02 0.01 -0.04 -0.02 -0.01 -0.04 -0.22 -0.05 -0.00 24 1 -0.06 0.20 -0.25 -0.13 0.09 -0.29 -0.10 0.14 0.06 25 1 -0.00 0.03 -0.05 -0.16 -0.06 -0.08 0.13 0.12 0.08 26 1 0.04 -0.16 0.17 -0.18 -0.17 0.18 0.24 -0.08 -0.03 27 1 0.11 -0.01 0.00 0.02 0.04 0.03 -0.09 -0.00 -0.00 28 6 -0.01 -0.08 -0.06 0.07 0.05 0.01 -0.12 0.01 0.08 29 6 -0.01 -0.04 -0.10 0.07 0.02 0.04 -0.12 0.03 0.07 30 6 -0.02 0.03 -0.08 0.02 -0.01 0.04 0.00 -0.01 0.04 31 6 -0.03 0.05 -0.03 -0.03 -0.01 0.01 0.11 -0.06 0.03 32 6 -0.00 -0.00 0.00 -0.00 0.02 -0.03 0.00 -0.01 0.09 33 6 0.01 -0.07 -0.03 0.05 0.05 -0.03 -0.11 0.02 0.12 34 1 0.01 -0.10 0.00 0.07 0.07 -0.07 -0.15 0.02 0.15 35 1 0.01 0.01 0.05 -0.03 0.02 -0.07 0.04 -0.02 0.10 36 1 -0.05 0.11 -0.00 -0.08 -0.02 0.01 0.24 -0.11 -0.01 37 1 -0.03 0.07 -0.11 0.02 -0.04 0.07 0.04 -0.01 0.00 38 1 -0.03 -0.05 -0.14 0.11 0.01 0.07 -0.17 0.05 0.08 39 6 0.08 0.04 0.10 -0.03 -0.06 -0.05 -0.00 0.02 -0.09 40 6 0.08 0.05 0.11 -0.01 -0.07 -0.07 -0.05 0.01 -0.09 41 6 0.00 0.00 0.01 0.04 -0.03 -0.03 -0.03 -0.00 0.00 42 6 -0.07 -0.03 -0.08 0.08 0.01 0.02 0.04 -0.03 0.07 43 6 0.00 0.00 0.00 0.02 -0.01 -0.02 0.04 -0.06 -0.00 44 6 0.08 0.04 0.11 -0.04 -0.05 -0.06 0.01 -0.03 -0.10 45 1 0.11 0.06 0.15 -0.07 -0.06 -0.08 0.03 -0.05 -0.15 46 1 -0.02 -0.01 -0.03 0.02 0.02 -0.00 0.08 -0.09 0.02 47 1 -0.15 -0.08 -0.20 0.13 0.05 0.08 0.08 -0.03 0.17 48 1 -0.02 -0.01 -0.02 0.07 -0.03 -0.02 -0.07 0.01 0.03 49 1 0.11 0.06 0.15 -0.02 -0.09 -0.09 -0.08 0.04 -0.11 50 6 -0.08 0.03 0.02 0.14 0.03 -0.08 -0.00 0.07 -0.04 51 6 -0.08 -0.01 0.00 0.14 0.06 -0.05 -0.03 0.03 -0.03 52 6 -0.01 -0.04 -0.04 0.05 0.05 0.07 -0.03 -0.01 0.01 53 6 0.04 -0.03 -0.05 -0.02 0.04 0.14 0.01 -0.01 0.03 54 6 0.01 -0.00 0.03 0.06 0.04 -0.00 0.05 0.04 0.00 55 6 -0.05 0.03 0.06 0.14 0.03 -0.10 0.03 0.08 -0.02 56 1 -0.05 0.06 0.10 0.16 0.03 -0.15 0.04 0.11 -0.01 57 1 0.05 0.00 0.05 0.02 0.03 0.00 0.08 0.04 0.02 58 1 0.11 -0.05 -0.10 -0.13 0.02 0.26 0.01 -0.04 0.06 59 1 -0.01 -0.07 -0.08 0.01 0.06 0.13 -0.05 -0.05 0.02 60 1 -0.12 -0.01 -0.00 0.19 0.07 -0.07 -0.05 0.03 -0.05 22 23 24 A A A Frequencies -- 229.2209 240.9955 253.9045 Red. masses -- 5.2821 5.7215 4.7064 Frc consts -- 0.1635 0.1958 0.1788 IR Inten -- 6.9819 0.4372 0.4319 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 -0.00 0.03 -0.00 -0.00 0.01 -0.00 -0.05 -0.00 2 8 0.09 -0.04 0.20 0.03 0.01 0.12 -0.05 -0.04 -0.13 3 6 0.01 -0.05 0.01 -0.04 0.03 0.06 0.03 -0.02 -0.05 4 6 0.06 -0.07 -0.07 -0.02 0.01 0.04 0.03 -0.01 -0.05 5 6 0.03 0.01 0.00 0.01 -0.01 0.02 -0.00 0.01 -0.04 6 8 -0.01 0.08 0.01 0.04 -0.03 0.00 -0.04 0.02 -0.01 7 8 0.04 0.01 0.08 0.01 -0.01 0.00 -0.02 0.01 -0.03 8 6 0.03 -0.02 0.05 0.01 -0.02 -0.00 -0.04 0.04 0.00 9 6 -0.05 0.01 -0.06 0.00 -0.02 0.01 0.00 0.03 -0.00 10 1 -0.04 0.05 0.02 -0.01 0.01 -0.09 0.05 -0.07 0.22 11 1 -0.16 0.13 -0.12 0.10 -0.07 0.05 -0.20 0.13 -0.08 12 1 -0.01 -0.09 -0.19 -0.09 -0.01 0.09 0.21 0.02 -0.17 13 1 0.03 -0.05 0.05 0.01 -0.03 0.00 -0.04 0.06 0.03 14 1 0.04 -0.07 0.07 0.01 -0.02 -0.00 -0.07 0.04 -0.01 15 1 0.10 -0.08 -0.07 -0.00 0.02 0.03 -0.01 -0.01 -0.04 16 6 0.03 -0.07 -0.06 -0.07 0.04 0.02 0.05 -0.02 -0.00 17 6 0.06 -0.03 -0.03 -0.10 0.01 -0.01 0.07 -0.01 0.02 18 6 0.03 0.02 0.01 -0.09 -0.04 -0.01 0.06 0.02 0.01 19 6 -0.04 0.01 0.03 -0.05 -0.05 0.00 0.05 0.04 -0.01 20 6 -0.07 -0.03 -0.00 -0.03 0.01 0.00 0.04 -0.00 -0.00 21 6 -0.03 -0.07 -0.05 -0.05 0.05 0.01 0.05 -0.03 0.00 22 1 -0.06 -0.12 -0.07 -0.04 0.07 0.02 0.05 -0.04 0.01 23 1 -0.13 -0.04 0.01 0.01 0.01 0.00 0.02 0.00 -0.00 24 1 -0.06 0.04 0.07 -0.03 -0.09 0.01 0.04 0.07 -0.02 25 1 0.06 0.06 0.04 -0.10 -0.06 -0.02 0.07 0.03 0.00 26 1 0.12 -0.04 -0.03 -0.15 0.02 -0.01 0.10 -0.01 0.02 27 1 -0.13 0.04 0.04 -0.08 0.03 0.06 0.09 -0.02 -0.06 28 6 0.15 0.07 -0.07 -0.10 0.02 -0.06 -0.10 -0.09 -0.03 29 6 0.15 0.03 -0.04 -0.12 0.07 -0.11 -0.12 -0.03 -0.08 30 6 -0.01 0.01 -0.01 -0.04 0.06 -0.14 -0.03 0.03 -0.09 31 6 -0.12 0.04 -0.07 0.03 0.02 -0.16 0.05 0.02 -0.04 32 6 -0.00 0.03 -0.16 -0.04 0.02 -0.10 -0.01 -0.02 0.04 33 6 0.12 0.05 -0.17 -0.12 0.03 -0.07 -0.09 -0.08 0.04 34 1 0.17 0.09 -0.23 -0.16 0.05 -0.05 -0.12 -0.11 0.09 35 1 -0.04 0.02 -0.22 -0.01 0.02 -0.07 0.03 -0.01 0.11 36 1 -0.26 0.04 -0.04 0.12 -0.01 -0.18 0.14 0.04 -0.05 37 1 -0.06 -0.02 0.06 -0.04 0.06 -0.15 -0.01 0.07 -0.14 38 1 0.22 0.01 -0.01 -0.18 0.08 -0.13 -0.17 -0.02 -0.14 39 6 -0.09 -0.02 -0.01 0.08 -0.03 -0.05 -0.08 -0.03 0.01 40 6 -0.08 -0.02 -0.01 0.08 -0.05 -0.07 -0.08 -0.03 0.00 41 6 -0.04 0.02 0.01 0.08 -0.07 -0.04 -0.04 0.01 0.01 42 6 -0.02 0.07 0.05 0.11 -0.10 -0.02 -0.04 0.07 0.04 43 6 -0.07 0.06 0.02 0.11 -0.11 -0.04 -0.08 0.07 0.02 44 6 -0.12 0.01 -0.01 0.10 -0.09 -0.06 -0.11 0.02 0.01 45 1 -0.16 0.00 -0.02 0.12 -0.10 -0.10 -0.16 0.02 0.02 46 1 -0.07 0.08 0.03 0.12 -0.12 -0.03 -0.09 0.09 0.03 47 1 0.03 0.11 0.09 0.12 -0.11 0.01 0.00 0.11 0.06 48 1 0.00 0.02 0.01 0.05 -0.07 -0.02 0.00 0.01 -0.00 49 1 -0.08 -0.05 -0.02 0.07 -0.05 -0.08 -0.08 -0.05 -0.01 50 6 -0.01 -0.07 0.09 -0.03 0.00 0.15 0.11 -0.08 0.08 51 6 0.02 -0.03 0.09 -0.02 0.03 0.17 0.16 0.02 0.13 52 6 0.03 0.04 0.01 0.05 0.07 0.07 0.10 0.11 0.12 53 6 0.01 0.04 -0.04 0.12 0.10 -0.03 0.04 0.11 0.06 54 6 -0.04 -0.02 0.01 0.04 0.05 0.07 0.03 0.01 -0.00 55 6 -0.04 -0.07 0.06 -0.02 0.01 0.17 0.08 -0.08 0.04 56 1 -0.04 -0.10 0.05 -0.04 0.01 0.19 0.07 -0.13 0.02 57 1 -0.07 -0.02 -0.03 0.04 0.05 0.03 -0.03 0.01 -0.08 58 1 0.03 0.08 -0.11 0.20 0.13 -0.15 0.01 0.17 0.04 59 1 0.07 0.08 -0.01 0.08 0.08 0.03 0.11 0.17 0.16 60 1 0.04 -0.03 0.12 -0.03 0.02 0.22 0.23 0.03 0.18 25 26 27 A A A Frequencies -- 264.2969 270.7943 281.1025 Red. masses -- 4.5802 1.3711 4.8090 Frc consts -- 0.1885 0.0592 0.2239 IR Inten -- 0.7622 6.6989 0.9864 Atom AN X Y Z X Y Z X Y Z 1 15 0.02 -0.02 0.01 -0.01 0.01 0.00 0.04 -0.00 -0.01 2 8 0.03 0.00 0.07 -0.00 -0.01 0.01 0.06 0.03 0.10 3 6 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.01 0.03 0.03 4 6 -0.02 0.00 0.00 0.03 -0.01 -0.02 -0.01 0.02 0.03 5 6 -0.01 0.00 -0.01 0.04 -0.00 -0.03 0.01 0.00 0.01 6 8 -0.00 0.00 -0.02 0.01 0.00 -0.00 0.02 -0.03 0.02 7 8 -0.02 0.01 -0.01 0.07 -0.01 -0.05 0.02 0.00 -0.03 8 6 -0.00 0.02 -0.02 -0.06 -0.00 0.06 -0.03 0.01 0.01 9 6 0.00 0.01 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 10 1 -0.01 0.03 -0.05 0.08 -0.21 0.46 0.03 -0.07 0.13 11 1 0.05 -0.02 0.02 -0.43 0.24 -0.18 -0.09 0.05 -0.03 12 1 -0.04 0.03 0.05 0.43 -0.05 -0.38 0.13 0.01 -0.07 13 1 -0.00 0.02 -0.03 -0.05 0.01 0.21 -0.02 0.01 0.06 14 1 0.01 0.02 -0.02 -0.21 -0.00 0.03 -0.08 0.02 -0.01 15 1 -0.03 0.00 0.01 0.03 -0.00 -0.03 -0.01 0.02 0.03 16 6 0.01 -0.02 -0.02 -0.01 0.01 0.01 -0.03 0.00 0.01 17 6 0.02 -0.01 -0.01 -0.02 0.00 0.01 -0.06 -0.02 0.00 18 6 0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.06 -0.03 -0.01 19 6 -0.01 0.00 0.01 -0.00 -0.01 -0.01 -0.06 -0.03 -0.01 20 6 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.05 -0.01 0.00 21 6 -0.01 -0.02 -0.02 -0.00 0.01 0.01 -0.05 -0.00 0.01 22 1 -0.02 -0.03 -0.02 0.00 0.02 0.02 -0.05 -0.01 0.01 23 1 -0.04 -0.01 -0.00 0.02 0.00 0.00 -0.03 -0.01 -0.00 24 1 -0.02 0.01 0.02 0.00 -0.01 -0.01 -0.06 -0.03 -0.03 25 1 0.02 0.02 0.02 -0.02 -0.01 -0.01 -0.06 -0.03 -0.01 26 1 0.03 -0.01 -0.01 -0.03 -0.00 0.01 -0.09 -0.03 0.01 27 1 -0.04 0.02 0.02 -0.00 0.02 0.00 -0.06 0.04 0.04 28 6 -0.04 0.13 0.02 -0.00 0.02 0.01 -0.02 -0.06 -0.01 29 6 -0.09 0.15 0.06 -0.01 0.02 0.02 0.01 -0.06 -0.04 30 6 -0.01 0.03 -0.01 -0.00 -0.00 0.02 0.00 -0.00 -0.02 31 6 0.08 -0.05 -0.11 0.01 -0.01 -0.00 -0.02 0.03 0.03 32 6 -0.05 0.06 -0.08 -0.00 0.01 -0.00 0.02 -0.02 0.04 33 6 -0.12 0.16 -0.03 -0.01 0.03 0.01 0.02 -0.08 0.02 34 1 -0.16 0.23 -0.05 -0.02 0.04 0.00 0.03 -0.11 0.04 35 1 -0.06 0.05 -0.12 -0.01 0.00 -0.02 0.03 -0.02 0.07 36 1 0.21 -0.18 -0.18 0.03 -0.04 -0.01 -0.05 0.08 0.06 37 1 0.02 -0.03 0.02 0.00 -0.01 0.02 0.00 0.02 -0.05 38 1 -0.15 0.19 0.11 -0.02 0.03 0.04 0.02 -0.08 -0.08 39 6 0.04 -0.02 0.12 0.01 -0.00 0.00 0.08 0.18 -0.11 40 6 0.09 -0.01 0.14 0.01 -0.01 -0.00 -0.02 0.24 -0.01 41 6 0.04 -0.02 0.02 0.01 -0.01 -0.00 -0.12 0.12 0.05 42 6 -0.07 -0.03 -0.10 0.01 -0.01 -0.01 -0.10 -0.02 0.02 43 6 -0.01 0.03 0.04 0.01 -0.01 -0.00 0.07 -0.02 -0.02 44 6 0.05 0.04 0.17 0.01 -0.01 0.00 0.15 0.11 -0.09 45 1 0.06 0.07 0.26 0.02 -0.01 0.00 0.24 0.09 -0.13 46 1 -0.04 0.05 0.02 0.01 -0.01 -0.00 0.13 -0.14 -0.01 47 1 -0.16 -0.06 -0.26 0.01 -0.02 -0.01 -0.18 -0.11 0.05 48 1 0.06 -0.03 -0.02 0.01 -0.01 -0.00 -0.23 0.15 0.10 49 1 0.14 -0.02 0.19 0.02 -0.01 0.00 -0.06 0.36 -0.00 50 6 0.08 -0.10 -0.04 -0.02 0.02 -0.01 0.07 -0.11 0.02 51 6 0.10 -0.06 -0.04 -0.03 0.00 -0.01 0.10 -0.06 0.03 52 6 0.02 -0.02 -0.01 -0.02 -0.01 -0.02 0.03 0.01 0.03 53 6 -0.09 -0.03 0.01 -0.00 -0.01 -0.01 -0.05 0.00 -0.02 54 6 -0.06 -0.08 -0.07 -0.00 0.01 0.01 -0.05 -0.07 -0.06 55 6 0.03 -0.12 -0.10 -0.01 0.02 0.00 0.01 -0.14 -0.04 56 1 0.02 -0.17 -0.14 -0.01 0.03 0.01 -0.01 -0.20 -0.07 57 1 -0.11 -0.09 -0.09 0.01 0.01 0.02 -0.10 -0.07 -0.11 58 1 -0.17 -0.01 0.07 0.01 -0.02 -0.01 -0.10 0.05 -0.02 59 1 0.03 0.04 0.03 -0.02 -0.02 -0.03 0.05 0.08 0.06 60 1 0.16 -0.05 -0.04 -0.04 0.00 -0.02 0.16 -0.05 0.05 28 29 30 A A A Frequencies -- 315.4768 346.4974 380.0460 Red. masses -- 6.0238 5.7717 4.2153 Frc consts -- 0.3532 0.4083 0.3587 IR Inten -- 4.2630 57.0163 13.6952 Atom AN X Y Z X Y Z X Y Z 1 15 -0.03 -0.02 -0.01 -0.05 -0.02 0.00 -0.09 -0.01 0.06 2 8 -0.02 -0.11 -0.01 0.01 -0.16 0.02 -0.06 -0.09 -0.01 3 6 0.01 -0.03 -0.01 0.05 -0.03 -0.06 -0.02 -0.11 0.08 4 6 0.05 -0.12 -0.21 0.33 -0.07 -0.25 -0.13 -0.09 0.09 5 6 -0.03 -0.04 -0.10 0.11 -0.00 -0.06 -0.08 -0.09 -0.02 6 8 -0.15 0.26 -0.15 0.02 -0.17 0.15 -0.03 -0.11 -0.06 7 8 0.04 -0.09 0.16 -0.13 0.04 0.03 0.03 -0.06 -0.02 8 6 0.09 -0.17 0.08 0.02 0.14 -0.05 0.07 0.13 0.08 9 6 -0.04 -0.14 -0.04 0.01 0.17 -0.03 -0.04 0.22 -0.06 10 1 -0.08 0.01 -0.16 -0.02 0.25 -0.14 -0.07 0.38 -0.11 11 1 0.02 -0.09 -0.04 0.09 0.13 0.01 -0.09 0.41 -0.13 12 1 -0.20 -0.26 -0.04 -0.12 0.14 0.04 -0.14 -0.01 -0.20 13 1 0.10 -0.22 0.01 -0.00 0.18 -0.20 0.06 0.15 0.10 14 1 0.17 -0.24 0.13 0.16 0.15 -0.01 0.01 0.17 0.05 15 1 0.06 -0.04 -0.26 0.40 -0.09 -0.25 -0.16 -0.05 0.07 16 6 -0.05 0.08 0.08 -0.02 0.04 0.02 0.00 -0.04 0.05 17 6 -0.09 0.08 0.03 -0.04 -0.02 0.03 0.01 0.07 -0.04 18 6 -0.04 -0.01 -0.01 -0.04 -0.03 -0.02 0.03 0.04 -0.01 19 6 0.05 -0.03 0.01 -0.03 -0.01 -0.04 0.07 -0.03 0.07 20 6 0.08 0.05 0.01 -0.00 -0.01 0.02 0.04 0.04 -0.04 21 6 0.02 0.12 0.05 -0.02 0.02 0.04 0.03 0.04 -0.04 22 1 0.06 0.18 0.08 -0.01 0.02 0.05 0.04 0.10 -0.06 23 1 0.14 0.06 -0.01 0.04 -0.03 0.03 0.02 0.08 -0.08 24 1 0.09 -0.11 0.01 -0.02 -0.01 -0.07 0.09 -0.09 0.15 25 1 -0.09 -0.06 -0.05 -0.05 -0.04 -0.02 0.01 0.05 -0.05 26 1 -0.16 0.09 0.02 -0.09 -0.04 0.07 0.02 0.13 -0.10 27 1 0.05 0.07 0.00 0.01 0.11 -0.04 0.03 -0.15 0.07 28 6 0.00 0.02 0.02 0.02 0.01 0.01 -0.02 0.03 0.02 29 6 -0.02 0.02 0.05 -0.03 0.03 0.05 0.05 0.00 -0.02 30 6 -0.00 -0.01 0.04 -0.02 -0.00 0.04 0.01 0.00 -0.01 31 6 0.03 -0.03 0.01 0.05 -0.04 0.01 -0.05 0.03 -0.01 32 6 -0.01 0.01 0.02 -0.01 0.01 0.02 0.02 -0.01 -0.04 33 6 -0.02 0.03 0.03 -0.03 0.04 0.03 0.02 0.00 -0.03 34 1 -0.03 0.04 0.03 -0.06 0.06 0.04 0.04 0.01 -0.05 35 1 -0.02 0.01 0.01 -0.02 0.01 0.00 0.05 -0.03 -0.06 36 1 0.07 -0.07 -0.01 0.11 -0.09 -0.02 -0.10 0.05 0.01 37 1 0.00 -0.02 0.04 -0.03 0.00 0.05 0.01 -0.02 0.00 38 1 -0.04 0.04 0.07 -0.05 0.05 0.08 0.09 -0.02 -0.04 39 6 0.02 0.05 -0.04 0.01 0.03 -0.02 0.01 0.03 -0.03 40 6 0.00 0.06 -0.01 -0.00 0.04 -0.01 0.03 0.03 -0.02 41 6 -0.03 0.03 0.01 -0.02 0.02 0.01 0.01 0.00 -0.01 42 6 -0.02 -0.02 0.00 -0.02 -0.01 0.01 0.02 -0.04 -0.01 43 6 0.03 -0.02 -0.00 0.01 -0.01 0.00 0.04 -0.03 0.00 44 6 0.05 0.02 -0.03 0.02 0.01 -0.02 0.04 -0.01 -0.02 45 1 0.08 0.02 -0.04 0.04 0.01 -0.03 0.07 -0.01 -0.04 46 1 0.05 -0.05 0.00 0.03 -0.03 0.01 0.05 -0.04 0.01 47 1 -0.05 -0.05 0.01 -0.03 -0.03 0.01 0.00 -0.06 -0.02 48 1 -0.06 0.03 0.03 -0.04 0.02 0.02 -0.02 0.01 0.01 49 1 -0.00 0.10 -0.00 -0.00 0.06 -0.00 0.04 0.04 -0.01 50 6 0.02 -0.01 -0.00 -0.03 0.00 -0.00 -0.01 -0.01 0.02 51 6 0.04 0.02 -0.01 -0.04 0.01 0.01 0.05 0.02 -0.04 52 6 0.02 0.02 0.01 -0.01 0.01 -0.01 0.02 0.01 0.01 53 6 0.00 0.02 0.04 0.01 0.01 -0.01 -0.02 0.00 0.06 54 6 0.03 0.01 -0.00 -0.01 0.01 0.02 0.04 0.01 -0.04 55 6 0.04 0.00 -0.02 -0.01 0.01 0.02 0.03 0.00 -0.02 56 1 0.05 0.02 -0.03 0.01 0.04 0.01 0.03 0.00 -0.02 57 1 0.02 0.01 -0.01 -0.01 0.01 0.03 0.06 0.02 -0.08 58 1 -0.02 0.01 0.07 0.03 0.00 -0.03 -0.07 -0.01 0.13 59 1 0.02 0.02 0.02 -0.00 -0.00 -0.03 0.01 0.01 0.02 60 1 0.06 0.02 -0.01 -0.05 0.00 0.03 0.09 0.03 -0.08 31 32 33 A A A Frequencies -- 401.0686 405.8461 410.7272 Red. masses -- 5.4476 3.1571 2.9502 Frc consts -- 0.5163 0.3064 0.2932 IR Inten -- 76.0396 15.2392 0.3460 Atom AN X Y Z X Y Z X Y Z 1 15 0.19 -0.08 -0.11 -0.06 0.02 0.04 0.01 -0.00 -0.00 2 8 0.11 0.03 -0.00 -0.04 -0.02 0.00 0.00 -0.00 -0.00 3 6 0.06 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.00 4 6 -0.08 -0.01 0.02 0.02 -0.00 -0.00 0.00 0.00 0.00 5 6 -0.06 -0.09 -0.00 0.01 0.02 0.00 0.00 0.01 0.00 6 8 -0.03 -0.09 -0.04 0.01 0.02 0.01 0.00 0.00 0.00 7 8 0.04 -0.07 0.02 -0.01 0.01 -0.01 -0.00 0.01 -0.00 8 6 0.08 0.04 0.10 -0.02 -0.00 -0.02 -0.01 -0.00 -0.01 9 6 -0.02 0.12 -0.04 0.00 -0.02 0.01 0.00 -0.01 0.00 10 1 -0.05 0.26 -0.09 0.01 -0.05 0.02 0.00 -0.02 0.01 11 1 -0.06 0.27 -0.09 0.01 -0.05 0.02 0.00 -0.02 0.01 12 1 -0.13 -0.08 -0.15 0.03 0.02 0.03 0.01 0.01 0.01 13 1 0.08 0.06 0.10 -0.02 -0.01 -0.02 -0.01 -0.00 -0.01 14 1 0.04 0.07 0.08 -0.01 -0.01 -0.02 -0.01 -0.00 -0.01 15 1 -0.05 0.03 -0.02 0.02 -0.01 0.00 0.00 -0.00 0.00 16 6 -0.01 0.02 0.06 0.00 -0.01 -0.01 -0.00 0.00 -0.00 17 6 -0.07 0.04 -0.03 0.02 -0.00 0.00 -0.00 0.01 -0.01 18 6 -0.06 -0.04 -0.01 0.02 0.01 0.01 0.00 -0.01 0.01 19 6 -0.04 -0.06 0.01 0.02 0.01 0.00 -0.00 -0.00 -0.00 20 6 -0.03 0.04 -0.03 0.01 -0.00 -0.00 -0.00 0.01 -0.01 21 6 -0.03 0.04 0.04 0.01 -0.01 -0.01 0.00 -0.01 0.01 22 1 -0.03 0.04 0.04 0.01 -0.02 -0.00 0.00 -0.02 0.03 23 1 0.02 0.09 -0.09 -0.01 -0.01 0.01 -0.00 0.02 -0.02 24 1 -0.02 -0.10 0.02 0.01 0.02 0.00 -0.00 0.00 -0.00 25 1 -0.06 -0.05 -0.01 0.02 0.01 0.01 0.00 -0.02 0.02 26 1 -0.15 0.09 -0.09 0.04 -0.01 0.01 -0.01 0.02 -0.02 27 1 0.12 -0.02 0.00 -0.03 -0.00 0.01 0.00 0.00 -0.00 28 6 0.06 -0.04 -0.03 -0.02 0.01 0.01 0.00 -0.00 -0.00 29 6 -0.10 0.05 0.05 -0.15 0.09 0.06 -0.01 0.01 0.01 30 6 0.05 -0.03 -0.01 0.18 -0.10 -0.08 0.01 -0.01 -0.01 31 6 0.06 -0.04 -0.01 -0.03 0.02 0.00 0.00 -0.00 -0.00 32 6 -0.10 0.06 0.05 -0.15 0.09 0.05 -0.02 0.01 0.00 33 6 0.05 -0.02 -0.01 0.18 -0.10 -0.08 0.02 -0.01 -0.01 34 1 0.09 -0.05 -0.03 0.38 -0.22 -0.16 0.03 -0.02 -0.01 35 1 -0.22 0.13 0.10 -0.32 0.19 0.12 -0.03 0.02 0.01 36 1 0.11 -0.07 -0.03 -0.07 0.04 0.02 -0.00 -0.00 -0.00 37 1 0.09 -0.05 -0.04 0.37 -0.22 -0.16 0.03 -0.02 -0.01 38 1 -0.24 0.14 0.11 -0.34 0.20 0.13 -0.03 0.02 0.02 39 6 0.01 -0.04 0.02 0.00 0.02 -0.00 -0.01 -0.01 -0.00 40 6 -0.06 -0.03 0.03 0.01 0.01 -0.02 0.12 0.06 0.16 41 6 -0.05 0.01 0.02 0.02 0.00 -0.00 -0.11 -0.06 -0.15 42 6 -0.06 0.09 0.04 0.02 -0.02 -0.00 -0.01 0.00 -0.01 43 6 -0.06 0.07 -0.00 0.01 -0.02 -0.01 0.11 0.07 0.16 44 6 -0.06 0.04 0.01 0.02 -0.01 -0.00 -0.12 -0.06 -0.15 45 1 -0.12 0.04 0.03 0.05 -0.01 -0.01 -0.26 -0.14 -0.34 46 1 -0.07 0.05 -0.01 0.00 -0.02 -0.02 0.24 0.14 0.33 47 1 -0.04 0.11 0.06 0.02 -0.02 0.00 -0.01 0.00 -0.02 48 1 -0.01 -0.00 -0.02 0.01 0.01 0.02 -0.23 -0.13 -0.33 49 1 -0.09 0.00 0.01 0.00 -0.00 -0.03 0.26 0.13 0.35 50 6 0.02 0.05 -0.07 -0.01 -0.01 0.03 -0.01 0.00 0.01 51 6 -0.08 0.01 0.05 -0.00 -0.01 0.02 0.02 0.01 -0.04 52 6 -0.01 -0.01 -0.01 0.03 0.01 -0.04 -0.02 -0.01 0.03 53 6 0.06 0.00 -0.06 -0.01 -0.00 0.02 -0.00 -0.00 0.00 54 6 -0.03 -0.00 0.08 -0.01 -0.01 0.02 0.03 0.01 -0.03 55 6 -0.02 0.04 0.01 0.03 -0.00 -0.04 -0.03 -0.00 0.04 56 1 -0.02 0.05 0.03 0.07 0.01 -0.10 -0.04 -0.01 0.07 57 1 -0.06 -0.02 0.17 -0.03 -0.01 0.03 0.06 0.02 -0.08 58 1 0.13 0.01 -0.14 -0.03 -0.00 0.04 -0.00 -0.00 0.00 59 1 -0.02 -0.04 -0.02 0.07 0.03 -0.08 -0.05 -0.02 0.06 60 1 -0.15 -0.01 0.12 -0.02 -0.01 0.05 0.06 0.02 -0.09 34 35 36 A A A Frequencies -- 415.5075 421.2775 438.1270 Red. masses -- 3.0626 3.1037 5.8100 Frc consts -- 0.3115 0.3245 0.6571 IR Inten -- 0.5392 0.2737 36.5194 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 -0.00 0.00 0.02 0.01 0.01 -0.03 0.20 0.03 2 8 -0.01 -0.02 0.00 0.02 0.01 0.00 0.03 0.19 -0.02 3 6 0.00 -0.01 0.00 0.01 0.01 -0.01 -0.02 0.12 -0.08 4 6 0.02 -0.00 -0.00 0.02 0.00 -0.02 0.05 0.06 -0.10 5 6 0.01 0.02 0.00 0.01 -0.00 -0.01 -0.01 -0.09 -0.08 6 8 0.01 0.02 0.01 -0.00 -0.00 0.01 -0.06 -0.13 -0.02 7 8 -0.01 0.02 -0.01 -0.00 -0.00 0.01 0.05 -0.12 0.10 8 6 -0.02 -0.00 -0.02 0.00 -0.00 0.00 0.14 -0.04 0.17 9 6 0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.02 0.05 -0.03 10 1 0.01 -0.05 0.02 -0.00 0.01 -0.01 -0.06 0.26 -0.12 11 1 0.01 -0.05 0.02 0.00 0.01 -0.00 -0.06 0.25 -0.10 12 1 0.03 0.03 0.03 -0.01 -0.01 -0.00 -0.18 -0.22 -0.18 13 1 -0.02 -0.00 -0.03 0.00 -0.00 -0.00 0.14 -0.04 0.13 14 1 -0.01 -0.00 -0.02 0.01 -0.00 0.01 0.14 -0.04 0.16 15 1 0.03 -0.01 -0.00 -0.01 -0.01 -0.00 -0.08 0.13 -0.11 16 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 0.07 -0.10 17 6 -0.03 0.13 -0.16 -0.01 0.00 -0.00 0.00 -0.02 -0.00 18 6 0.04 -0.13 0.16 -0.01 -0.01 0.01 0.00 -0.05 0.06 19 6 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.04 0.06 -0.07 20 6 -0.03 0.13 -0.16 -0.00 0.00 -0.00 -0.02 -0.02 0.03 21 6 0.03 -0.14 0.17 -0.00 -0.00 0.02 0.00 -0.05 0.05 22 1 0.06 -0.27 0.33 -0.00 -0.01 0.03 0.01 -0.13 0.13 23 1 -0.07 0.28 -0.35 0.00 0.01 -0.01 -0.01 -0.06 0.07 24 1 -0.00 0.02 -0.02 -0.01 -0.00 -0.02 -0.05 0.12 -0.14 25 1 0.07 -0.27 0.34 -0.01 -0.02 0.02 0.03 -0.12 0.16 26 1 -0.06 0.28 -0.35 -0.02 0.01 -0.00 0.01 -0.07 0.06 27 1 0.01 -0.00 0.00 0.01 0.02 -0.01 -0.09 0.14 -0.07 28 6 -0.00 0.01 0.00 0.01 -0.01 -0.01 -0.06 -0.02 -0.01 29 6 0.01 -0.00 -0.00 -0.04 0.02 0.01 -0.03 -0.05 -0.02 30 6 -0.01 0.00 0.00 0.02 -0.02 -0.02 0.00 -0.01 -0.01 31 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.02 0.04 32 6 0.01 -0.00 -0.01 -0.04 0.02 0.01 0.02 -0.01 0.04 33 6 -0.01 0.01 0.00 0.03 -0.02 -0.02 -0.01 -0.04 0.02 34 1 -0.01 0.01 0.00 0.05 -0.03 -0.02 0.00 -0.09 0.05 35 1 0.02 -0.01 -0.01 -0.08 0.05 0.03 0.05 -0.02 0.05 36 1 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.05 0.05 37 1 -0.01 0.01 0.01 0.05 -0.03 -0.03 0.03 0.01 -0.06 38 1 0.02 -0.01 -0.00 -0.09 0.05 0.03 -0.01 -0.06 -0.03 39 6 -0.00 0.00 -0.01 0.01 -0.00 0.02 -0.02 0.00 0.06 40 6 -0.00 0.00 -0.01 -0.04 -0.02 -0.04 0.03 -0.04 0.00 41 6 0.01 0.00 0.01 0.02 0.01 0.03 0.03 -0.03 -0.05 42 6 0.00 -0.01 -0.00 0.00 0.01 0.01 0.07 -0.02 -0.01 43 6 -0.00 -0.01 -0.01 -0.04 -0.01 -0.04 -0.00 -0.02 0.01 44 6 0.01 0.00 0.01 0.02 0.01 0.04 -0.03 -0.06 0.02 45 1 0.03 0.01 0.02 0.04 0.03 0.08 -0.04 -0.07 -0.01 46 1 -0.01 -0.01 -0.02 -0.07 -0.03 -0.09 -0.03 0.03 -0.00 47 1 -0.00 -0.01 -0.00 0.02 0.02 0.03 0.09 -0.00 -0.00 48 1 0.01 0.01 0.03 0.05 0.02 0.06 0.02 -0.05 -0.07 49 1 -0.01 -0.00 -0.02 -0.07 -0.04 -0.09 0.05 -0.09 0.00 50 6 -0.00 -0.00 0.00 -0.02 0.01 0.02 0.05 -0.03 0.03 51 6 -0.00 0.00 0.00 0.11 0.04 -0.17 0.04 -0.07 0.03 52 6 0.01 0.00 -0.01 -0.11 -0.05 0.14 0.01 -0.02 -0.01 53 6 -0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.05 -0.02 -0.04 54 6 -0.00 0.00 0.01 0.10 0.03 -0.16 -0.06 -0.03 -0.03 55 6 0.01 0.00 -0.01 -0.13 -0.03 0.18 -0.00 -0.06 -0.03 56 1 0.02 0.01 -0.02 -0.23 -0.07 0.34 -0.01 -0.11 -0.06 57 1 -0.01 -0.00 0.01 0.24 0.08 -0.34 -0.08 -0.03 -0.02 58 1 -0.00 0.00 0.01 -0.01 -0.02 -0.01 -0.06 0.01 -0.05 59 1 0.01 0.01 -0.02 -0.23 -0.08 0.31 0.04 0.05 0.01 60 1 -0.01 -0.00 0.01 0.25 0.09 -0.39 0.02 -0.07 0.04 37 38 39 A A A Frequencies -- 456.5401 462.5342 498.0739 Red. masses -- 5.3165 4.8921 4.0626 Frc consts -- 0.6529 0.6166 0.5938 IR Inten -- 8.6817 42.8480 12.7031 Atom AN X Y Z X Y Z X Y Z 1 15 0.09 0.05 0.18 -0.05 0.15 -0.05 -0.01 -0.00 -0.07 2 8 0.05 -0.03 -0.06 0.10 0.04 -0.04 0.03 0.07 -0.01 3 6 0.06 -0.06 0.00 0.13 -0.08 0.09 0.04 0.06 0.02 4 6 0.05 -0.03 -0.00 0.07 -0.03 -0.02 0.01 0.05 -0.04 5 6 0.02 0.01 -0.02 0.01 0.02 -0.01 0.00 0.00 0.01 6 8 -0.02 0.05 -0.00 0.00 0.06 -0.01 0.01 -0.03 0.02 7 8 -0.03 0.02 -0.01 -0.02 0.02 -0.02 0.02 0.00 0.02 8 6 -0.03 0.01 -0.04 -0.04 0.02 -0.05 0.02 -0.02 0.03 9 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 10 1 0.01 -0.03 0.01 0.01 -0.05 0.02 -0.00 0.00 -0.00 11 1 0.01 -0.04 0.02 0.02 -0.05 0.02 -0.00 0.00 -0.00 12 1 0.03 0.05 0.03 0.04 0.06 0.04 -0.01 -0.04 -0.01 13 1 -0.03 0.02 -0.05 -0.04 0.02 -0.05 0.02 -0.02 0.03 14 1 -0.01 0.01 -0.03 -0.03 0.01 -0.04 0.02 -0.02 0.02 15 1 -0.06 -0.02 0.03 0.05 -0.00 -0.02 0.09 0.08 -0.08 16 6 0.01 -0.03 0.08 0.07 -0.13 0.20 0.05 -0.05 0.07 17 6 -0.03 0.02 -0.01 -0.03 0.01 -0.05 0.01 -0.03 -0.03 18 6 -0.03 0.00 -0.04 -0.05 0.03 -0.11 -0.01 0.01 -0.05 19 6 -0.01 -0.05 0.03 -0.05 -0.15 0.11 -0.04 -0.06 0.04 20 6 -0.01 0.03 -0.02 -0.06 0.06 -0.08 -0.04 0.02 -0.03 21 6 -0.02 0.03 0.01 -0.05 0.04 -0.02 -0.02 -0.00 -0.01 22 1 -0.03 0.08 -0.04 -0.10 0.13 -0.19 -0.06 0.01 -0.10 23 1 0.01 0.07 -0.08 -0.05 0.18 -0.23 -0.04 0.08 -0.10 24 1 0.00 -0.09 0.06 -0.02 -0.23 0.22 -0.04 -0.07 0.07 25 1 -0.04 0.04 -0.09 -0.06 0.18 -0.25 -0.00 0.09 -0.10 26 1 -0.08 0.06 -0.06 -0.12 0.13 -0.20 -0.03 0.03 -0.10 27 1 0.14 -0.06 -0.01 0.27 -0.03 0.08 0.10 0.10 0.02 28 6 0.02 -0.06 0.02 -0.08 0.03 -0.01 0.06 -0.04 -0.06 29 6 -0.01 0.01 -0.04 -0.02 -0.04 0.00 -0.01 -0.02 -0.00 30 6 -0.02 0.06 -0.04 0.02 -0.04 0.00 -0.04 0.00 0.02 31 6 0.02 0.03 -0.09 -0.02 0.01 0.07 0.05 -0.04 0.01 32 6 -0.03 -0.01 -0.03 0.04 -0.01 0.03 -0.02 0.02 0.03 33 6 -0.06 -0.04 -0.02 0.02 -0.02 0.02 0.00 0.00 0.01 34 1 -0.09 0.01 -0.04 0.05 -0.07 0.04 -0.05 0.01 0.05 35 1 -0.01 0.01 0.04 0.07 -0.04 0.00 -0.09 0.05 0.05 36 1 0.05 0.02 -0.10 -0.05 0.04 0.09 0.09 -0.05 0.00 37 1 -0.06 0.07 -0.02 0.07 -0.04 -0.05 -0.10 0.06 0.03 38 1 -0.05 0.01 -0.09 0.03 -0.06 0.01 -0.06 0.01 0.04 39 6 0.15 0.09 0.20 -0.07 -0.03 -0.01 -0.05 -0.04 -0.06 40 6 -0.03 -0.01 -0.04 0.02 -0.04 0.02 -0.01 -0.02 0.01 41 6 -0.08 -0.04 -0.09 0.05 -0.02 0.01 0.02 0.01 0.03 42 6 0.10 0.06 0.15 0.01 -0.03 -0.05 -0.03 -0.01 -0.04 43 6 -0.07 -0.03 -0.08 -0.00 -0.00 0.04 0.01 0.02 0.02 44 6 -0.04 -0.01 -0.05 -0.03 -0.04 0.05 -0.00 -0.00 0.01 45 1 -0.15 -0.07 -0.20 -0.00 -0.02 0.08 0.02 0.02 0.06 46 1 -0.17 -0.09 -0.22 0.01 0.06 0.07 0.04 0.04 0.07 47 1 0.21 0.12 0.29 -0.00 -0.02 -0.09 -0.05 -0.01 -0.07 48 1 -0.19 -0.09 -0.24 0.08 -0.01 0.03 0.08 0.02 0.07 49 1 -0.11 -0.05 -0.15 0.06 -0.07 0.05 0.01 -0.01 0.03 50 6 -0.03 0.02 0.10 0.09 -0.01 -0.07 -0.20 -0.06 0.25 51 6 -0.00 -0.05 -0.02 0.03 -0.04 0.03 -0.01 0.02 -0.01 52 6 0.03 -0.05 -0.09 -0.02 -0.01 0.05 0.08 0.04 -0.12 53 6 -0.10 -0.09 0.00 0.02 0.02 -0.08 -0.10 -0.02 0.18 54 6 -0.04 -0.01 -0.06 -0.05 -0.02 0.02 0.09 0.03 -0.09 55 6 -0.02 0.03 -0.08 -0.01 -0.05 0.03 0.02 0.02 -0.02 56 1 0.01 -0.01 -0.16 -0.05 -0.10 0.07 0.14 0.09 -0.17 57 1 0.03 0.00 -0.05 -0.11 -0.04 0.06 0.22 0.08 -0.29 58 1 -0.15 -0.10 0.07 0.06 0.05 -0.15 -0.18 -0.06 0.30 59 1 0.09 -0.00 -0.14 -0.06 0.02 0.14 0.23 0.07 -0.34 60 1 -0.05 -0.05 -0.07 0.00 -0.05 0.08 0.10 0.06 -0.16 40 41 42 A A A Frequencies -- 517.0395 542.0002 544.5996 Red. masses -- 4.3047 4.8970 5.2036 Frc consts -- 0.6780 0.8476 0.9093 IR Inten -- 52.6487 32.0964 50.5139 Atom AN X Y Z X Y Z X Y Z 1 15 -0.09 0.03 -0.02 -0.03 0.12 -0.05 0.09 0.03 0.18 2 8 -0.12 0.04 0.02 0.19 -0.08 0.01 -0.03 0.00 -0.05 3 6 -0.07 0.02 0.05 0.06 -0.21 -0.03 0.01 -0.01 -0.01 4 6 -0.02 0.02 0.00 -0.06 -0.14 0.10 0.04 0.00 0.01 5 6 -0.00 0.01 0.01 -0.06 -0.00 0.08 0.03 -0.01 -0.04 6 8 0.01 -0.02 0.01 0.02 0.06 -0.03 -0.03 0.02 -0.01 7 8 0.01 0.00 0.01 -0.01 0.01 -0.06 -0.02 -0.01 0.01 8 6 0.01 -0.01 0.01 -0.06 0.05 -0.07 0.00 0.00 0.00 9 6 -0.00 -0.01 0.00 0.00 0.03 -0.00 0.00 0.01 -0.00 10 1 -0.00 -0.00 -0.00 0.01 -0.02 0.03 -0.00 0.01 -0.01 11 1 -0.00 -0.00 -0.00 0.01 -0.03 0.02 0.00 0.02 -0.00 12 1 -0.01 -0.02 -0.01 0.05 0.12 0.04 -0.01 -0.01 -0.01 13 1 0.01 -0.02 0.02 -0.05 0.06 -0.04 -0.00 0.01 -0.02 14 1 0.01 -0.02 0.01 -0.08 0.06 -0.08 0.02 0.00 0.01 15 1 0.02 0.03 -0.02 -0.01 -0.23 0.15 -0.15 0.03 0.06 16 6 0.00 -0.08 0.03 -0.08 0.14 -0.10 -0.00 -0.01 0.01 17 6 0.03 -0.01 -0.01 -0.06 0.07 0.04 0.00 0.00 0.00 18 6 0.02 0.04 -0.01 -0.02 -0.05 0.07 0.00 0.00 -0.00 19 6 0.03 -0.01 0.05 0.02 0.07 -0.10 0.00 -0.00 0.00 20 6 -0.00 0.01 -0.04 0.05 -0.03 0.07 -0.00 0.00 -0.00 21 6 0.02 -0.04 -0.03 -0.01 0.07 0.03 0.00 -0.00 0.00 22 1 0.01 -0.01 -0.07 0.06 0.02 0.21 -0.00 0.01 -0.01 23 1 -0.06 0.05 -0.09 0.12 -0.16 0.23 -0.00 0.01 -0.02 24 1 0.03 -0.01 0.08 0.03 0.05 -0.13 0.00 -0.00 0.00 25 1 0.01 0.09 -0.06 -0.03 -0.23 0.19 -0.00 0.01 -0.01 26 1 0.07 0.03 -0.07 -0.07 -0.06 0.20 -0.00 0.01 -0.01 27 1 -0.07 0.07 0.06 0.00 -0.37 -0.05 0.01 -0.01 -0.01 28 6 0.26 -0.14 -0.13 0.09 -0.05 -0.10 0.10 -0.11 0.04 29 6 0.01 -0.01 0.00 -0.02 -0.05 -0.01 0.02 0.01 -0.01 30 6 -0.11 0.05 0.06 -0.05 0.00 0.03 -0.02 0.07 -0.01 31 6 0.16 -0.10 -0.04 0.08 -0.05 0.03 0.05 0.01 -0.11 32 6 -0.11 0.08 0.06 -0.03 0.05 0.05 -0.07 0.00 -0.00 33 6 0.02 0.01 0.00 0.02 -0.00 0.00 -0.03 -0.08 -0.03 34 1 -0.15 0.10 0.09 -0.06 0.01 0.07 -0.09 -0.00 -0.04 35 1 -0.35 0.21 0.14 -0.15 0.11 0.07 -0.13 0.07 0.12 36 1 0.24 -0.16 -0.07 0.10 -0.06 0.02 0.08 -0.00 -0.12 37 1 -0.34 0.20 0.15 -0.15 0.10 0.03 -0.12 0.11 0.06 38 1 -0.19 0.11 0.11 -0.08 0.01 0.06 -0.10 0.05 -0.06 39 6 0.03 0.05 0.06 -0.05 -0.00 -0.01 -0.17 -0.08 -0.23 40 6 0.01 0.04 -0.01 -0.00 -0.02 -0.01 -0.02 0.00 -0.04 41 6 -0.01 0.01 -0.04 0.02 -0.00 0.00 0.08 0.05 0.11 42 6 0.05 -0.00 0.03 0.00 -0.01 -0.02 -0.10 -0.06 -0.14 43 6 0.00 -0.03 -0.04 -0.02 -0.00 0.03 0.08 0.04 0.10 44 6 0.01 -0.01 -0.01 -0.03 -0.02 0.03 -0.01 -0.01 -0.04 45 1 0.01 -0.04 -0.08 -0.00 -0.02 0.05 0.13 0.06 0.14 46 1 -0.04 -0.04 -0.09 -0.01 0.04 0.05 0.26 0.12 0.33 47 1 0.06 -0.01 0.06 0.01 -0.00 -0.03 -0.15 -0.08 -0.19 48 1 -0.08 -0.00 -0.08 0.04 0.01 0.03 0.24 0.14 0.34 49 1 -0.01 0.01 -0.05 0.03 -0.05 0.02 0.09 0.07 0.12 50 6 0.06 -0.01 -0.09 -0.01 -0.02 0.05 0.06 0.07 0.02 51 6 0.02 -0.01 -0.00 0.01 -0.03 0.02 -0.00 -0.03 0.00 52 6 -0.02 0.01 0.04 0.02 0.00 -0.02 -0.01 -0.05 -0.00 53 6 0.04 0.03 -0.04 -0.03 -0.00 0.02 -0.04 -0.05 -0.07 54 6 -0.02 -0.02 0.03 0.01 0.01 -0.03 -0.05 0.03 0.00 55 6 0.02 -0.03 0.01 0.01 -0.01 -0.01 -0.04 0.07 -0.02 56 1 -0.02 -0.04 0.06 0.02 -0.03 -0.04 -0.07 0.01 -0.02 57 1 -0.09 -0.03 0.08 0.02 0.01 -0.07 -0.00 0.04 0.08 58 1 0.06 0.04 -0.07 -0.05 -0.00 0.04 -0.02 -0.06 -0.07 59 1 -0.07 -0.00 0.12 0.07 0.04 -0.06 -0.01 -0.01 0.04 60 1 0.00 -0.02 0.07 0.03 -0.02 -0.01 -0.09 -0.05 -0.03 43 44 45 A A A Frequencies -- 607.0348 631.0058 632.2906 Red. masses -- 5.7202 6.4096 6.4147 Frc consts -- 1.2419 1.5037 1.5110 IR Inten -- 7.1719 0.4226 0.3953 Atom AN X Y Z X Y Z X Y Z 1 15 0.07 0.05 -0.03 0.01 -0.00 0.01 0.01 -0.01 -0.00 2 8 0.03 0.03 0.06 0.01 0.00 -0.00 -0.02 -0.01 0.01 3 6 -0.21 -0.06 -0.21 -0.01 -0.00 -0.02 -0.00 0.01 0.02 4 6 -0.10 -0.08 -0.12 -0.01 -0.00 -0.00 -0.00 0.01 0.01 5 6 0.04 0.05 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 8 0.05 -0.07 0.07 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 8 0.03 0.06 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 6 -0.01 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 9 6 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 1 0.01 -0.06 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 1 0.01 -0.06 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 0.03 0.03 0.03 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 1 -0.00 -0.03 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.03 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 15 1 -0.07 -0.25 -0.01 -0.01 -0.01 0.01 0.02 0.02 -0.01 16 6 -0.19 -0.15 0.05 -0.01 -0.01 -0.00 -0.00 0.01 0.00 17 6 -0.10 0.07 0.15 -0.01 -0.00 0.01 0.01 0.01 0.01 18 6 -0.08 0.14 0.04 -0.02 0.01 0.01 0.03 -0.00 -0.01 19 6 0.22 0.03 0.12 0.01 0.01 0.01 0.00 -0.01 -0.01 20 6 0.09 -0.00 -0.12 0.01 0.01 -0.00 -0.01 -0.02 -0.01 21 6 0.07 -0.10 -0.01 0.02 -0.01 -0.00 -0.02 0.00 0.00 22 1 0.17 0.15 -0.01 0.02 0.01 -0.02 -0.02 -0.01 0.02 23 1 -0.10 0.12 -0.26 -0.01 0.02 -0.02 0.00 -0.03 -0.01 24 1 0.23 0.03 0.06 0.02 0.00 -0.01 -0.01 0.01 0.02 25 1 -0.23 0.12 -0.23 -0.03 0.01 -0.01 0.03 -0.01 -0.01 26 1 0.05 0.18 -0.00 0.00 0.01 -0.01 0.00 0.01 0.02 27 1 -0.28 0.07 -0.18 -0.01 -0.01 -0.02 -0.01 0.01 0.02 28 6 -0.04 0.01 -0.02 0.05 0.06 0.03 -0.07 -0.09 -0.03 29 6 -0.03 -0.03 0.00 0.05 0.16 -0.10 -0.07 -0.21 0.15 30 6 0.01 -0.02 0.00 -0.10 -0.06 -0.16 0.15 0.08 0.22 31 6 -0.01 0.01 0.04 -0.05 -0.06 -0.03 0.06 0.10 0.03 32 6 0.03 0.01 -0.01 -0.05 -0.17 0.11 0.08 0.23 -0.16 33 6 -0.02 0.01 -0.00 0.09 0.05 0.14 -0.13 -0.07 -0.21 34 1 0.01 -0.04 0.01 0.10 0.12 0.07 -0.16 -0.16 -0.09 35 1 0.08 -0.02 -0.03 -0.08 -0.18 0.03 0.13 0.25 -0.04 36 1 -0.01 -0.00 0.03 0.08 0.13 0.01 -0.15 -0.17 -0.02 37 1 0.07 -0.01 -0.05 -0.10 -0.14 -0.07 0.16 0.19 0.11 38 1 0.01 -0.05 -0.00 0.08 0.16 -0.03 -0.13 -0.21 0.04 39 6 -0.00 -0.02 -0.01 0.01 -0.01 0.00 0.02 -0.00 -0.01 40 6 -0.02 -0.02 0.02 -0.01 -0.01 0.02 0.01 -0.01 -0.00 41 6 0.00 0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.03 0.01 42 6 -0.01 0.01 -0.01 -0.01 0.02 0.00 -0.01 0.01 0.02 43 6 0.02 0.01 -0.01 0.02 0.01 -0.02 -0.01 0.01 -0.00 44 6 -0.00 -0.02 -0.00 0.01 -0.01 0.00 0.01 0.03 -0.01 45 1 -0.01 -0.00 0.02 -0.00 -0.00 0.01 -0.01 0.03 -0.01 46 1 0.03 0.02 0.01 0.01 0.00 -0.02 -0.01 -0.03 -0.01 47 1 -0.02 0.00 -0.00 -0.01 0.00 0.02 -0.01 0.02 -0.00 48 1 0.04 0.01 0.01 0.00 0.00 -0.02 -0.01 -0.03 -0.01 49 1 -0.02 -0.01 0.03 -0.01 -0.00 0.02 -0.00 0.02 -0.01 50 6 0.01 0.02 0.04 0.07 -0.09 0.03 0.04 -0.07 0.02 51 6 0.02 -0.01 0.02 -0.01 -0.26 -0.07 -0.01 -0.17 -0.05 52 6 0.03 -0.02 0.00 -0.23 0.03 -0.16 -0.17 0.03 -0.11 53 6 -0.03 -0.03 -0.00 -0.08 0.09 -0.03 -0.04 0.07 -0.01 54 6 -0.01 0.01 -0.02 0.02 0.28 0.06 0.02 0.19 0.05 55 6 -0.02 0.02 -0.01 0.21 -0.02 0.14 0.15 -0.03 0.11 56 1 -0.03 -0.01 -0.03 0.17 -0.15 0.11 0.13 -0.10 0.07 57 1 0.04 0.01 -0.02 -0.10 0.26 0.00 -0.07 0.18 -0.01 58 1 -0.04 -0.02 -0.00 0.10 -0.20 0.07 0.09 -0.13 0.05 59 1 0.06 0.01 -0.01 -0.20 0.16 -0.10 -0.15 0.11 -0.08 60 1 -0.01 -0.01 -0.01 0.08 -0.24 0.02 0.07 -0.16 0.01 46 47 48 A A A Frequencies -- 633.4166 634.4136 670.2189 Red. masses -- 6.4107 6.3901 6.7597 Frc consts -- 1.5154 1.5153 1.7890 IR Inten -- 0.8519 0.0974 13.8908 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.05 -0.03 0.03 2 8 -0.03 -0.01 0.01 0.01 0.01 0.02 0.21 0.04 -0.05 3 6 0.01 -0.01 0.03 -0.00 0.01 -0.03 0.03 0.01 -0.18 4 6 0.02 -0.01 0.01 -0.02 0.02 -0.01 -0.10 0.03 -0.05 5 6 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.04 0.05 0.02 6 8 -0.01 0.01 -0.01 0.00 -0.02 0.01 0.02 -0.06 0.02 7 8 -0.01 -0.01 -0.00 0.01 0.01 0.01 0.03 0.04 0.02 8 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 9 6 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.03 0.00 10 1 0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.03 0.01 11 1 0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.04 0.00 12 1 0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.02 0.01 13 1 -0.00 0.01 -0.01 0.01 -0.01 0.01 0.02 -0.04 0.04 14 1 -0.00 0.01 -0.00 0.01 -0.01 0.01 0.01 -0.03 0.02 15 1 0.01 0.01 0.00 -0.03 0.01 0.00 -0.08 -0.07 0.01 16 6 -0.00 0.03 0.01 -0.07 0.08 0.09 0.00 0.01 0.01 17 6 0.03 0.05 0.03 0.10 0.23 0.18 -0.02 -0.01 0.03 18 6 0.08 -0.02 -0.02 0.32 -0.04 -0.10 -0.03 0.00 -0.01 19 6 0.00 -0.02 -0.03 0.07 -0.09 -0.08 -0.01 -0.03 0.02 20 6 -0.03 -0.06 -0.04 -0.11 -0.26 -0.19 0.01 0.04 0.01 21 6 -0.07 0.01 0.02 -0.29 0.03 0.09 0.01 0.02 0.05 22 1 -0.06 0.02 0.04 -0.21 0.16 0.15 -0.01 0.08 -0.03 23 1 0.02 -0.08 -0.02 0.05 -0.23 -0.24 0.03 0.11 -0.08 24 1 -0.04 0.04 0.04 -0.12 0.18 0.16 0.00 -0.01 -0.07 25 1 0.07 -0.05 -0.01 0.22 -0.14 -0.21 -0.06 0.07 -0.10 26 1 -0.01 0.04 0.05 -0.05 0.24 0.18 -0.07 0.05 -0.04 27 1 0.00 -0.01 0.03 -0.00 0.04 -0.03 0.10 0.01 -0.19 28 6 -0.01 -0.00 0.00 0.01 0.01 0.00 0.03 -0.07 0.17 29 6 -0.01 -0.01 0.01 0.01 0.02 -0.02 0.10 0.08 0.06 30 6 0.01 0.00 0.01 -0.02 -0.01 -0.02 0.07 0.12 0.07 31 6 -0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.05 -0.18 32 6 0.01 0.01 -0.01 -0.01 -0.03 0.02 -0.08 -0.09 -0.01 33 6 -0.02 0.00 -0.01 0.02 0.01 0.02 -0.05 -0.14 -0.01 34 1 -0.01 -0.01 -0.01 0.02 0.02 0.01 -0.05 -0.03 -0.12 35 1 0.03 0.00 -0.01 -0.02 -0.02 0.01 -0.03 -0.04 0.19 36 1 -0.01 -0.01 0.00 0.02 0.02 -0.00 -0.03 0.03 -0.18 37 1 0.03 0.00 -0.00 -0.03 -0.02 -0.01 0.02 0.01 0.22 38 1 -0.01 -0.02 0.00 0.01 0.03 -0.00 0.02 0.06 -0.09 39 6 -0.05 -0.10 0.08 0.01 0.03 -0.02 -0.09 0.07 0.04 40 6 -0.25 -0.01 0.18 0.06 0.01 -0.04 -0.00 0.08 -0.04 41 6 -0.08 0.32 -0.07 0.02 -0.07 0.01 0.02 0.10 -0.05 42 6 0.05 0.10 -0.08 -0.01 -0.03 0.02 0.08 -0.06 -0.04 43 6 0.27 0.01 -0.20 -0.06 -0.00 0.05 -0.02 -0.05 0.04 44 6 0.08 -0.29 0.06 -0.02 0.06 -0.01 -0.05 -0.07 0.06 45 1 -0.06 -0.26 0.15 0.01 0.05 -0.04 0.02 -0.09 0.02 46 1 0.20 0.16 -0.21 -0.05 -0.03 0.05 -0.07 0.08 0.05 47 1 -0.11 -0.20 0.16 0.03 0.04 -0.04 0.07 -0.08 -0.01 48 1 0.06 0.28 -0.15 -0.02 -0.06 0.03 -0.07 0.13 0.03 49 1 -0.18 -0.15 0.19 0.04 0.03 -0.05 0.06 -0.04 -0.02 50 6 -0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.12 -0.12 -0.11 51 6 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.08 0.09 -0.07 52 6 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.11 0.10 -0.02 53 6 -0.00 -0.01 0.00 0.01 0.00 -0.00 0.13 0.12 0.08 54 6 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.06 -0.13 0.04 55 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.08 -0.14 -0.01 56 1 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.11 -0.00 0.06 57 1 0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.15 -0.16 -0.04 58 1 -0.01 -0.00 -0.00 0.00 0.01 0.00 0.13 0.12 0.08 59 1 0.01 0.00 -0.01 -0.01 -0.00 0.01 -0.19 -0.09 -0.06 60 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 0.11 0.04 49 50 51 A A A Frequencies -- 687.2193 704.8135 708.8588 Red. masses -- 6.7474 4.1307 2.4303 Frc consts -- 1.8775 1.2090 0.7195 IR Inten -- 33.7973 3.4233 38.6304 Atom AN X Y Z X Y Z X Y Z 1 15 0.07 -0.08 -0.03 -0.08 -0.02 -0.00 0.03 -0.00 -0.00 2 8 -0.03 -0.07 0.02 0.06 -0.06 -0.00 -0.02 0.03 -0.00 3 6 0.00 0.03 -0.03 0.02 0.03 -0.11 -0.01 -0.01 0.05 4 6 -0.04 0.02 -0.01 -0.12 0.02 -0.06 0.04 -0.00 0.01 5 6 -0.01 0.01 0.01 -0.09 0.06 0.05 0.04 -0.02 -0.03 6 8 0.01 -0.02 0.00 0.03 -0.07 0.00 -0.01 0.02 0.00 7 8 0.01 0.02 0.01 0.05 0.06 0.02 -0.02 -0.01 -0.00 8 6 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.00 0.00 -0.00 9 6 -0.00 -0.01 0.00 -0.00 -0.03 -0.00 0.00 0.01 0.00 10 1 0.00 -0.01 0.00 0.00 -0.04 0.02 0.00 0.01 -0.01 11 1 -0.00 -0.01 0.00 -0.00 -0.06 0.01 0.00 0.02 -0.00 12 1 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 13 1 0.01 -0.01 0.01 0.02 -0.04 0.06 -0.01 0.01 -0.02 14 1 -0.00 -0.01 0.01 -0.01 -0.04 0.02 0.01 0.01 -0.00 15 1 0.01 0.00 -0.02 0.01 -0.06 -0.05 -0.00 0.04 -0.00 16 6 0.03 0.01 0.00 0.05 0.04 -0.00 -0.02 -0.07 0.06 17 6 0.02 -0.02 -0.01 0.04 -0.04 -0.00 -0.03 0.06 -0.04 18 6 0.01 -0.01 -0.02 0.03 -0.02 -0.05 -0.01 -0.04 0.10 19 6 -0.02 -0.02 0.01 -0.06 -0.05 0.01 0.03 0.07 -0.05 20 6 -0.01 0.03 0.01 -0.01 0.07 0.03 0.02 -0.10 0.05 21 6 0.00 0.01 0.02 -0.00 0.04 0.07 -0.01 0.01 -0.09 22 1 -0.01 -0.01 0.01 -0.04 0.02 0.02 -0.02 0.17 -0.23 23 1 0.02 0.04 -0.01 0.08 0.12 -0.03 -0.06 -0.03 -0.04 24 1 -0.02 -0.02 0.00 -0.05 -0.04 -0.03 -0.01 0.22 -0.23 25 1 0.03 0.03 -0.02 0.06 0.07 -0.06 -0.05 0.01 -0.03 26 1 -0.00 -0.02 -0.01 -0.04 -0.03 -0.02 -0.03 0.21 -0.22 27 1 -0.01 0.07 -0.02 0.04 0.09 -0.11 0.02 -0.01 0.05 28 6 -0.01 0.02 -0.06 -0.07 0.04 0.04 -0.09 0.05 0.03 29 6 -0.04 -0.03 -0.01 0.06 -0.02 -0.01 0.04 -0.04 -0.03 30 6 -0.01 -0.05 -0.02 -0.07 0.06 0.05 -0.10 0.05 0.04 31 6 -0.01 -0.01 0.07 0.05 -0.03 -0.03 0.05 -0.03 -0.01 32 6 0.04 0.04 -0.01 -0.09 0.05 0.03 -0.09 0.07 0.04 33 6 0.00 0.06 -0.00 0.05 -0.03 -0.03 0.06 -0.03 -0.03 34 1 0.02 0.01 0.03 0.26 -0.15 -0.12 0.31 -0.19 -0.12 35 1 0.05 0.01 -0.10 0.06 -0.03 -0.02 0.11 -0.06 -0.06 36 1 -0.00 -0.02 0.06 0.28 -0.18 -0.13 0.36 -0.22 -0.14 37 1 0.02 -0.01 -0.09 0.06 -0.04 -0.00 0.11 -0.06 -0.06 38 1 -0.02 -0.03 0.03 0.28 -0.16 -0.11 0.34 -0.21 -0.14 39 6 -0.21 0.18 0.07 0.02 -0.03 -0.02 -0.02 0.01 0.00 40 6 0.05 0.21 -0.11 -0.00 -0.03 0.04 0.01 0.02 -0.01 41 6 0.06 0.19 -0.13 -0.03 -0.03 0.00 0.01 0.01 -0.01 42 6 0.22 -0.19 -0.08 -0.02 0.04 0.03 0.02 -0.01 -0.00 43 6 -0.13 -0.14 0.14 0.02 0.01 -0.05 -0.01 -0.01 0.01 44 6 -0.13 -0.11 0.16 0.04 0.01 -0.01 -0.01 -0.01 0.02 45 1 0.07 -0.17 0.03 0.01 0.04 0.04 -0.00 -0.02 -0.00 46 1 -0.28 0.17 0.13 0.04 -0.03 -0.04 -0.04 0.01 -0.00 47 1 0.22 -0.18 -0.06 -0.01 0.04 0.06 0.01 -0.02 -0.02 48 1 -0.23 0.27 0.06 0.03 -0.04 -0.03 -0.03 0.01 -0.01 49 1 0.16 -0.01 -0.09 0.01 -0.00 0.06 0.00 0.00 -0.02 50 6 0.07 0.06 0.06 0.01 0.04 0.13 -0.02 -0.02 -0.01 51 6 0.05 -0.06 0.03 0.12 -0.04 -0.03 -0.02 0.01 -0.00 52 6 0.04 -0.06 0.01 0.01 -0.08 0.12 -0.02 0.01 -0.01 53 6 -0.07 -0.06 -0.05 -0.02 -0.05 -0.12 0.01 0.01 0.02 54 6 -0.03 0.10 -0.01 -0.09 0.07 0.08 0.01 -0.02 0.00 55 6 -0.03 0.09 0.01 0.02 0.10 -0.08 0.00 -0.02 0.01 56 1 -0.05 -0.00 -0.02 0.07 0.05 -0.24 0.03 0.00 -0.02 57 1 0.07 0.11 0.05 0.05 0.10 0.10 0.01 -0.01 -0.06 58 1 -0.05 -0.09 -0.04 0.10 -0.01 -0.28 0.04 0.01 -0.01 59 1 0.07 0.05 0.05 0.08 0.05 0.11 -0.00 -0.01 -0.06 60 1 -0.01 -0.07 -0.01 0.15 -0.01 -0.23 0.01 0.02 -0.01 52 53 54 A A A Frequencies -- 709.7589 712.6148 714.8875 Red. masses -- 2.6802 2.7426 2.5663 Frc consts -- 0.7955 0.8206 0.7728 IR Inten -- 16.0445 10.1712 22.3463 Atom AN X Y Z X Y Z X Y Z 1 15 -0.03 -0.00 -0.03 0.01 -0.01 0.05 0.04 0.00 0.02 2 8 0.01 0.01 -0.00 0.02 -0.02 -0.00 -0.01 0.03 -0.01 3 6 0.00 -0.00 0.01 0.00 0.01 -0.03 -0.01 -0.01 0.04 4 6 -0.04 -0.01 -0.05 -0.03 0.01 -0.00 0.05 -0.00 0.04 5 6 -0.03 0.02 0.02 0.00 0.01 -0.01 0.04 -0.03 -0.02 6 8 0.02 -0.03 0.01 -0.00 -0.01 0.01 -0.02 0.03 -0.00 7 8 0.02 0.03 0.01 0.01 0.01 0.01 -0.03 -0.03 -0.01 8 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 9 6 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 10 1 0.00 -0.02 0.01 0.00 -0.01 0.00 -0.00 0.03 -0.01 11 1 -0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 0.03 -0.00 12 1 0.01 0.01 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.01 13 1 0.01 -0.02 0.02 0.00 -0.01 0.00 -0.01 0.02 -0.03 14 1 -0.01 -0.02 0.00 0.01 -0.01 0.01 0.00 0.02 -0.01 15 1 0.06 -0.02 -0.07 -0.06 0.00 0.01 0.02 0.05 0.02 16 6 0.01 -0.07 0.09 0.01 -0.00 0.01 -0.03 -0.01 -0.02 17 6 -0.02 0.06 -0.06 0.00 -0.00 -0.01 -0.02 0.01 0.02 18 6 0.02 -0.08 0.11 0.01 -0.02 0.01 -0.02 0.03 0.00 19 6 -0.01 0.06 -0.07 -0.01 -0.00 -0.01 0.03 0.01 0.01 20 6 0.02 -0.09 0.10 0.00 0.00 0.03 -0.00 -0.02 -0.04 21 6 -0.01 0.06 -0.08 -0.00 0.02 0.00 0.00 -0.03 -0.02 22 1 -0.05 0.24 -0.31 -0.02 0.05 -0.06 0.03 -0.05 0.05 23 1 -0.01 0.02 -0.03 0.01 0.05 -0.03 -0.04 -0.06 0.02 24 1 -0.06 0.27 -0.33 -0.02 0.05 -0.08 0.04 -0.04 0.08 25 1 -0.02 0.04 -0.05 0.00 0.04 -0.04 -0.03 -0.05 0.04 26 1 -0.06 0.26 -0.32 -0.02 0.05 -0.07 0.03 -0.04 0.07 27 1 0.06 0.05 0.01 0.02 0.02 -0.03 -0.01 -0.06 0.04 28 6 0.08 -0.05 0.01 0.00 0.02 -0.07 0.02 -0.00 -0.03 29 6 -0.02 0.05 0.04 -0.04 -0.03 -0.03 -0.03 -0.01 -0.01 30 6 0.10 -0.01 -0.01 -0.03 -0.06 -0.04 0.00 -0.03 -0.03 31 6 -0.05 0.04 -0.02 0.01 -0.02 0.07 -0.01 -0.00 0.03 32 6 0.05 -0.08 -0.03 0.04 0.05 -0.01 0.03 0.00 -0.00 33 6 -0.07 -0.01 0.02 0.02 0.07 -0.00 -0.01 0.03 0.01 34 1 -0.23 0.12 0.06 -0.01 0.04 0.05 -0.04 0.03 0.03 35 1 -0.05 0.01 0.08 -0.01 0.05 -0.09 -0.00 0.01 -0.03 36 1 -0.26 0.16 0.06 -0.03 0.01 0.09 -0.05 0.04 0.06 37 1 -0.04 0.03 0.09 -0.04 0.02 -0.10 -0.02 0.01 -0.04 38 1 -0.23 0.16 0.08 -0.05 -0.01 0.04 -0.07 0.03 0.03 39 6 -0.00 -0.01 -0.01 0.07 0.04 0.10 -0.04 -0.01 -0.04 40 6 0.01 -0.00 0.01 -0.06 -0.03 -0.08 0.02 0.02 0.02 41 6 -0.01 -0.01 -0.00 0.08 0.05 0.11 -0.03 -0.01 -0.06 42 6 -0.00 0.01 0.01 -0.05 -0.03 -0.07 0.03 -0.00 0.02 43 6 -0.00 0.00 -0.01 0.09 0.04 0.11 -0.05 -0.03 -0.04 44 6 0.01 0.01 0.00 -0.05 -0.03 -0.07 0.01 0.01 0.03 45 1 0.01 0.01 0.02 -0.27 -0.15 -0.36 0.14 0.07 0.19 46 1 0.00 -0.01 -0.01 -0.07 -0.04 -0.09 0.05 0.04 0.09 47 1 0.01 0.01 0.02 -0.30 -0.16 -0.39 0.17 0.07 0.20 48 1 0.00 -0.01 -0.01 -0.06 -0.03 -0.08 0.05 0.05 0.09 49 1 0.01 0.01 0.02 -0.25 -0.13 -0.33 0.13 0.07 0.17 50 6 0.01 0.02 0.05 -0.05 -0.03 0.03 -0.10 -0.05 0.09 51 6 0.05 -0.02 -0.00 0.00 0.03 -0.06 0.02 0.04 -0.09 52 6 0.02 -0.03 0.04 -0.06 0.01 0.03 -0.11 -0.00 0.09 53 6 -0.02 -0.02 -0.04 0.05 0.03 -0.02 0.07 0.04 -0.04 54 6 -0.03 0.03 0.02 -0.02 -0.04 0.05 -0.06 -0.05 0.11 55 6 0.00 0.04 -0.03 0.05 -0.02 -0.05 0.07 -0.01 -0.09 56 1 0.01 0.02 -0.07 0.09 0.02 -0.09 0.22 0.08 -0.30 57 1 0.03 0.04 0.04 -0.05 -0.04 0.01 0.02 -0.02 -0.09 58 1 0.02 -0.01 -0.10 0.11 0.04 -0.09 0.30 0.10 -0.35 59 1 0.05 0.03 0.04 -0.06 -0.03 -0.01 0.02 -0.01 -0.14 60 1 0.05 -0.01 -0.08 0.08 0.05 -0.10 0.25 0.11 -0.35 55 56 57 A A A Frequencies -- 717.9695 748.2084 756.6298 Red. masses -- 2.6872 1.8175 1.8605 Frc consts -- 0.8161 0.5995 0.6276 IR Inten -- 30.8343 50.6272 48.3872 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.01 0.09 0.02 0.02 0.01 0.02 0.03 -0.01 2 8 0.04 -0.04 -0.01 -0.03 -0.00 -0.01 -0.06 -0.01 0.02 3 6 0.01 0.01 -0.09 -0.00 -0.02 0.04 -0.02 -0.01 -0.00 4 6 -0.07 0.03 -0.00 -0.08 -0.02 -0.08 0.02 -0.03 -0.02 5 6 0.01 0.03 -0.04 -0.01 0.04 -0.02 -0.08 0.00 0.08 6 8 -0.00 -0.03 0.02 0.01 -0.06 0.02 0.02 0.01 -0.02 7 8 0.01 0.03 0.02 0.04 0.08 0.04 0.01 -0.02 -0.02 8 6 0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 9 6 -0.00 -0.02 -0.00 -0.01 -0.02 -0.01 0.00 0.01 0.00 10 1 -0.00 -0.03 -0.00 0.00 -0.07 0.02 -0.00 0.02 0.01 11 1 0.00 -0.02 0.00 0.01 -0.07 0.01 -0.01 -0.00 0.00 12 1 0.00 -0.01 0.00 0.03 0.04 0.03 -0.00 0.01 0.00 13 1 0.01 -0.03 0.01 0.01 -0.04 0.02 0.00 0.02 0.03 14 1 0.02 -0.02 0.02 0.01 -0.04 0.01 -0.04 -0.00 -0.02 15 1 -0.20 -0.01 0.06 -0.03 -0.02 -0.10 0.13 -0.07 -0.03 16 6 0.03 0.00 0.03 0.02 -0.06 0.08 0.01 0.04 -0.03 17 6 0.02 -0.01 -0.01 -0.00 0.04 -0.06 0.03 -0.03 0.01 18 6 0.02 -0.04 0.01 0.01 0.00 -0.01 0.03 -0.02 -0.01 19 6 -0.03 -0.02 -0.01 -0.02 0.05 -0.07 -0.02 -0.03 0.02 20 6 0.01 0.01 0.06 -0.00 0.01 -0.01 -0.00 0.02 0.03 21 6 -0.00 0.04 0.02 -0.01 0.04 -0.05 0.00 0.00 0.04 22 1 -0.05 0.13 -0.13 0.02 -0.11 0.14 -0.02 0.05 -0.05 23 1 0.04 0.14 -0.10 0.08 -0.29 0.37 0.00 0.16 -0.15 24 1 -0.06 0.12 -0.20 0.06 -0.29 0.36 -0.06 0.13 -0.17 25 1 0.01 0.11 -0.12 0.09 -0.30 0.37 0.02 0.15 -0.16 26 1 -0.06 0.11 -0.17 0.04 -0.14 0.16 -0.01 0.04 -0.08 27 1 0.03 0.06 -0.09 0.07 0.10 0.05 -0.08 -0.01 0.01 28 6 -0.01 0.03 -0.09 0.02 -0.01 -0.01 0.09 -0.06 -0.03 29 6 -0.05 -0.06 -0.05 -0.02 0.01 0.00 -0.05 0.03 0.03 30 6 -0.05 -0.07 -0.05 -0.01 -0.00 -0.00 0.00 0.01 0.00 31 6 0.02 -0.04 0.10 -0.02 0.01 0.01 -0.07 0.04 0.02 32 6 0.05 0.08 -0.01 -0.00 0.00 0.00 -0.01 -0.01 0.01 33 6 0.05 0.08 -0.01 -0.02 0.01 0.01 -0.06 0.02 0.02 34 1 -0.03 0.06 0.08 0.05 -0.03 -0.02 0.11 -0.07 -0.05 35 1 -0.08 0.11 -0.11 0.12 -0.07 -0.05 0.33 -0.21 -0.12 36 1 -0.05 0.01 0.13 0.11 -0.06 -0.04 0.29 -0.16 -0.13 37 1 -0.10 0.05 -0.12 0.12 -0.07 -0.06 0.33 -0.20 -0.13 38 1 -0.07 -0.02 0.06 0.05 -0.04 -0.02 0.12 -0.07 -0.05 39 6 -0.02 -0.03 -0.05 0.01 0.01 0.02 0.04 0.02 0.05 40 6 0.01 -0.00 0.03 -0.01 -0.00 -0.02 -0.02 -0.01 -0.03 41 6 -0.05 -0.03 -0.05 0.00 -0.00 -0.00 0.00 -0.00 0.00 42 6 -0.00 0.02 0.02 -0.01 -0.01 -0.02 -0.03 -0.02 -0.04 43 6 -0.02 -0.01 -0.07 -0.00 -0.00 0.00 -0.00 0.00 0.00 44 6 0.03 0.01 0.01 -0.01 -0.00 -0.02 -0.02 -0.01 -0.04 45 1 0.17 0.10 0.23 0.03 0.02 0.04 0.06 0.03 0.06 46 1 0.14 0.05 0.14 0.07 0.04 0.10 0.15 0.08 0.20 47 1 0.18 0.11 0.28 0.06 0.03 0.08 0.12 0.07 0.16 48 1 0.12 0.05 0.14 0.07 0.04 0.10 0.14 0.07 0.20 49 1 0.15 0.08 0.23 0.03 0.02 0.04 0.04 0.03 0.05 50 6 -0.01 -0.02 -0.06 -0.01 -0.01 -0.01 0.01 -0.00 -0.03 51 6 -0.04 0.02 -0.01 -0.01 0.01 -0.01 -0.02 0.00 0.01 52 6 -0.01 0.03 -0.05 -0.01 0.01 -0.01 -0.01 0.01 -0.01 53 6 0.03 0.03 0.03 0.01 0.01 0.01 -0.00 0.01 0.03 54 6 0.04 -0.03 -0.03 0.01 -0.02 -0.00 0.00 -0.02 -0.00 55 6 0.01 -0.04 0.01 0.01 -0.02 -0.00 -0.00 -0.02 0.02 56 1 -0.06 -0.04 0.14 0.01 -0.01 0.01 0.04 -0.00 -0.04 57 1 -0.10 -0.07 0.07 -0.03 -0.03 0.01 0.05 -0.00 -0.12 58 1 -0.08 -0.01 0.19 -0.01 0.01 0.04 0.06 0.03 -0.07 59 1 -0.12 -0.05 0.06 -0.04 -0.02 0.01 0.05 0.01 -0.11 60 1 -0.10 -0.01 0.14 -0.01 0.00 0.02 0.03 0.02 -0.03 58 59 60 A A A Frequencies -- 763.8355 768.1671 776.6547 Red. masses -- 1.6253 1.8580 3.6015 Frc consts -- 0.5587 0.6460 1.2799 IR Inten -- 53.5546 9.5370 36.9086 Atom AN X Y Z X Y Z X Y Z 1 15 -0.03 -0.03 -0.00 -0.01 -0.01 -0.02 -0.11 -0.07 0.01 2 8 0.04 0.03 -0.02 0.00 -0.01 -0.00 0.15 0.02 -0.04 3 6 0.02 0.02 0.01 0.00 0.02 0.01 0.04 0.02 -0.03 4 6 0.04 0.03 0.02 0.03 0.01 -0.01 -0.04 0.09 0.11 5 6 -0.01 -0.01 0.02 -0.04 0.00 0.03 0.16 -0.00 -0.16 6 8 0.00 0.02 -0.01 0.01 0.00 -0.01 -0.05 0.01 0.03 7 8 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 -0.04 -0.00 0.02 8 6 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.01 0.03 9 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 10 1 -0.00 0.03 -0.01 -0.00 0.03 0.01 -0.00 -0.05 -0.05 11 1 -0.01 0.03 -0.00 -0.01 -0.00 -0.00 0.04 0.08 -0.01 12 1 -0.01 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 -0.06 -0.04 13 1 0.00 0.02 0.00 0.00 0.01 0.02 -0.00 -0.05 -0.08 14 1 -0.01 0.01 -0.00 -0.02 -0.01 -0.00 0.11 0.05 0.04 15 1 0.08 0.04 -0.00 0.09 0.01 -0.03 -0.24 0.16 0.13 16 6 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 -0.02 -0.02 0.00 17 6 -0.02 0.01 0.02 -0.01 0.01 0.00 -0.04 0.02 0.03 18 6 -0.03 0.02 0.02 -0.01 0.01 0.01 -0.05 0.02 0.02 19 6 0.03 0.01 0.01 0.01 0.01 0.00 0.03 0.02 -0.00 20 6 -0.00 -0.03 -0.03 -0.00 -0.02 -0.01 0.00 -0.03 -0.04 21 6 0.00 -0.03 -0.02 0.00 -0.01 -0.01 0.00 -0.02 -0.02 22 1 0.02 -0.02 -0.00 0.01 -0.01 -0.01 0.02 -0.03 0.01 23 1 -0.05 -0.04 -0.01 -0.02 -0.02 -0.00 -0.04 -0.08 0.04 24 1 0.03 0.00 0.03 0.01 0.00 0.01 0.05 -0.05 0.07 25 1 -0.05 -0.03 0.01 -0.02 -0.01 0.01 -0.08 -0.07 0.04 26 1 0.00 0.01 0.03 0.00 0.00 0.00 -0.02 0.01 0.04 27 1 0.05 -0.04 0.00 0.01 0.01 0.01 0.14 -0.07 -0.06 28 6 0.03 -0.02 -0.02 -0.09 0.05 0.04 0.09 -0.05 -0.04 29 6 -0.02 0.01 0.01 0.05 -0.02 -0.01 -0.03 0.03 0.02 30 6 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 0.01 31 6 -0.02 0.01 0.01 0.05 -0.03 -0.03 -0.05 0.02 0.03 32 6 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.01 33 6 -0.01 0.01 0.00 0.04 -0.02 -0.02 -0.03 0.04 0.01 34 1 0.03 -0.02 -0.01 -0.06 0.04 0.02 0.05 -0.01 -0.02 35 1 0.12 -0.06 -0.05 -0.25 0.15 0.11 0.22 -0.12 -0.12 36 1 0.11 -0.07 -0.05 -0.23 0.13 0.09 0.18 -0.14 -0.08 37 1 0.12 -0.07 -0.05 -0.25 0.14 0.12 0.22 -0.13 -0.08 38 1 0.04 -0.03 -0.02 -0.06 0.04 0.02 0.04 -0.01 -0.01 39 6 0.02 0.01 0.02 0.09 0.05 0.12 0.04 0.02 0.06 40 6 -0.01 -0.00 -0.01 -0.04 -0.02 -0.06 -0.02 -0.01 -0.02 41 6 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 0.01 0.01 42 6 -0.01 -0.01 -0.02 -0.05 -0.03 -0.08 -0.03 -0.00 -0.03 43 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.00 -0.00 44 6 -0.01 -0.01 -0.01 -0.05 -0.03 -0.06 -0.01 -0.01 -0.03 45 1 0.02 0.01 0.03 0.06 0.03 0.09 0.01 0.01 0.02 46 1 0.06 0.03 0.08 0.26 0.15 0.37 0.12 0.04 0.12 47 1 0.05 0.02 0.07 0.23 0.12 0.30 0.06 0.04 0.12 48 1 0.05 0.04 0.08 0.26 0.14 0.35 0.09 0.05 0.13 49 1 0.02 0.00 0.02 0.06 0.03 0.08 0.02 -0.01 0.02 50 6 -0.05 -0.01 0.09 0.01 0.01 -0.01 0.07 0.03 -0.06 51 6 0.05 0.01 -0.05 0.01 -0.01 0.01 0.01 -0.03 0.05 52 6 0.02 -0.01 -0.01 0.01 -0.01 0.01 0.04 -0.03 0.03 53 6 0.04 0.01 -0.08 -0.01 -0.01 0.00 -0.06 -0.04 0.02 54 6 0.00 0.02 -0.01 -0.01 0.01 0.00 -0.02 0.05 0.00 55 6 0.02 0.03 -0.04 -0.00 0.00 0.01 -0.03 0.03 0.04 56 1 -0.09 -0.02 0.13 0.01 -0.00 -0.02 0.01 0.02 -0.06 57 1 -0.26 -0.07 0.42 0.04 0.02 -0.05 0.21 0.11 -0.21 58 1 -0.28 -0.09 0.37 0.02 0.00 -0.05 0.13 0.03 -0.26 59 1 -0.29 -0.09 0.44 0.05 0.02 -0.03 0.24 0.09 -0.21 60 1 -0.12 -0.05 0.17 0.02 -0.00 -0.01 0.06 -0.01 -0.08 61 62 63 A A A Frequencies -- 784.1238 818.9228 830.1255 Red. masses -- 4.5806 1.1230 5.4196 Frc consts -- 1.6594 0.4437 2.2004 IR Inten -- 54.4152 0.4096 30.7466 Atom AN X Y Z X Y Z X Y Z 1 15 0.04 0.05 -0.10 -0.00 -0.00 -0.00 -0.04 -0.08 0.03 2 8 -0.08 -0.01 0.05 0.00 0.00 0.00 0.03 0.26 -0.00 3 6 -0.07 -0.08 0.02 -0.00 -0.01 0.00 -0.15 -0.01 -0.17 4 6 -0.13 -0.10 0.06 -0.01 -0.00 0.01 0.02 -0.17 -0.04 5 6 0.28 -0.05 -0.22 0.03 -0.01 -0.03 0.07 -0.07 0.12 6 8 -0.05 0.01 0.08 -0.01 -0.00 0.01 0.07 0.13 0.05 7 8 -0.03 0.02 0.06 -0.02 0.01 0.02 -0.07 -0.18 -0.07 8 6 -0.05 0.01 -0.02 0.05 -0.00 -0.05 -0.03 -0.00 -0.04 9 6 -0.01 0.02 -0.00 0.03 -0.00 -0.03 0.02 0.07 0.01 10 1 0.01 -0.15 -0.05 -0.00 0.40 0.24 0.00 0.15 -0.01 11 1 0.09 0.06 0.01 -0.27 -0.39 -0.00 -0.01 0.14 -0.01 12 1 0.08 0.10 0.01 -0.13 0.02 0.12 -0.03 0.00 -0.02 13 1 -0.04 -0.09 -0.18 0.02 0.36 0.34 -0.05 0.09 -0.07 14 1 0.14 0.07 0.02 -0.37 -0.34 -0.06 -0.05 0.07 -0.06 15 1 -0.35 -0.05 0.09 -0.05 0.01 0.01 0.09 -0.39 0.09 16 6 0.02 0.05 -0.03 -0.00 0.00 -0.00 0.02 -0.09 0.11 17 6 0.06 -0.04 -0.02 0.00 -0.00 0.00 0.05 -0.00 -0.04 18 6 0.08 -0.04 -0.04 0.00 -0.00 -0.00 0.09 -0.04 -0.05 19 6 -0.06 -0.05 0.01 -0.00 -0.00 0.00 -0.07 0.01 -0.08 20 6 0.00 0.07 0.07 0.00 0.00 0.00 0.01 0.11 0.08 21 6 -0.00 0.06 0.06 -0.00 0.00 0.00 -0.01 0.09 0.05 22 1 -0.03 0.04 0.03 -0.00 -0.00 0.00 -0.04 0.13 -0.04 23 1 0.10 0.18 -0.07 0.00 0.01 -0.00 0.21 -0.03 0.24 24 1 -0.09 0.08 -0.16 -0.00 0.00 -0.01 0.00 -0.27 0.25 25 1 0.12 0.15 -0.12 0.00 0.01 -0.01 0.19 -0.10 0.17 26 1 0.01 -0.01 -0.06 0.00 -0.00 -0.00 -0.02 0.06 -0.11 27 1 -0.18 -0.06 0.05 -0.00 -0.01 0.00 -0.17 -0.01 -0.16 28 6 -0.01 0.00 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 6 0.03 0.02 0.02 -0.00 0.00 0.00 -0.01 -0.00 -0.01 30 6 0.03 0.03 0.03 -0.00 0.00 0.00 -0.01 -0.01 -0.01 31 6 -0.00 0.01 -0.05 -0.00 0.00 -0.00 0.00 -0.01 0.02 32 6 -0.03 -0.05 0.02 0.00 -0.00 -0.00 0.01 0.03 -0.01 33 6 -0.01 -0.04 0.01 0.00 -0.00 -0.00 0.01 0.02 -0.01 34 1 -0.01 -0.02 -0.01 -0.01 0.00 0.00 -0.01 0.02 0.01 35 1 -0.01 -0.03 0.09 -0.00 0.00 0.00 -0.03 0.04 -0.04 36 1 -0.03 0.03 -0.03 0.01 -0.01 -0.01 -0.01 -0.02 0.02 37 1 -0.00 0.00 0.09 0.02 -0.01 -0.00 -0.00 -0.00 -0.03 38 1 -0.00 0.02 -0.00 0.01 -0.00 -0.00 0.02 -0.02 -0.02 39 6 0.04 0.02 0.05 0.00 0.00 0.00 0.01 0.00 0.01 40 6 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.01 -0.00 41 6 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 42 6 -0.01 -0.02 -0.03 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 43 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 44 6 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.01 45 1 0.02 0.01 0.02 0.00 -0.00 0.00 0.01 0.01 0.00 46 1 0.08 0.06 0.14 0.00 0.00 0.00 0.03 0.00 0.02 47 1 0.10 0.06 0.10 0.00 0.00 0.00 0.02 -0.01 0.03 48 1 0.09 0.04 0.12 0.00 0.00 0.00 -0.00 0.02 0.02 49 1 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.02 50 6 -0.06 -0.02 0.08 -0.00 -0.00 0.00 0.01 0.00 -0.02 51 6 0.03 0.00 -0.03 0.00 -0.00 0.00 0.01 -0.01 0.01 52 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 53 6 0.03 0.01 -0.04 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 54 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.00 55 6 0.03 0.01 -0.04 0.00 0.00 -0.00 -0.00 0.02 -0.00 56 1 -0.03 -0.02 0.04 -0.00 -0.00 0.00 -0.03 -0.01 0.02 57 1 -0.14 -0.05 0.21 -0.00 0.00 0.00 0.04 0.04 0.01 58 1 -0.12 -0.04 0.17 -0.00 -0.00 0.00 0.03 -0.01 -0.05 59 1 -0.13 -0.04 0.19 0.00 0.00 0.00 0.06 0.02 -0.03 60 1 -0.00 -0.01 0.02 0.00 -0.00 -0.00 0.02 -0.00 -0.01 64 65 66 A A A Frequencies -- 840.7795 859.7864 861.2253 Red. masses -- 4.0548 1.2562 1.2538 Frc consts -- 1.6888 0.5471 0.5479 IR Inten -- 62.2287 0.1963 0.1661 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 -0.08 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 8 0.05 0.23 -0.08 -0.00 -0.01 0.00 0.00 0.00 -0.00 3 6 -0.00 -0.07 0.19 -0.00 0.00 -0.01 -0.00 0.00 -0.00 4 6 -0.03 -0.15 -0.11 0.00 0.01 0.00 -0.00 -0.00 0.00 5 6 -0.01 -0.04 -0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 6 8 -0.02 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.10 0.10 0.11 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 6 -0.06 0.02 -0.07 0.00 -0.00 0.00 0.00 -0.00 0.00 9 6 -0.03 0.04 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 10 1 0.02 -0.21 0.07 -0.00 -0.00 -0.01 -0.00 0.02 0.00 11 1 0.07 -0.17 0.05 0.00 0.01 -0.00 -0.01 -0.00 -0.00 12 1 0.16 0.36 0.13 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 13 1 -0.03 -0.12 -0.02 0.00 -0.00 -0.01 0.00 0.01 0.01 14 1 -0.00 -0.08 -0.02 0.01 0.01 0.00 -0.01 -0.00 -0.00 15 1 0.25 -0.05 -0.28 -0.02 0.00 0.01 0.00 -0.01 0.00 16 6 -0.02 0.08 -0.10 0.00 -0.01 0.01 0.00 -0.01 0.01 17 6 -0.00 0.00 0.01 -0.01 0.04 -0.05 -0.01 0.03 -0.04 18 6 -0.01 0.00 0.00 -0.01 0.03 -0.04 -0.01 0.03 -0.04 19 6 0.01 -0.04 0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.01 -0.02 -0.00 0.01 -0.04 0.04 0.01 -0.03 0.04 21 6 0.00 -0.02 0.00 0.01 -0.03 0.04 0.01 -0.02 0.03 22 1 0.02 -0.07 0.07 -0.05 0.21 -0.26 -0.04 0.19 -0.23 23 1 -0.05 0.12 -0.18 -0.05 0.23 -0.29 -0.05 0.22 -0.27 24 1 -0.06 0.23 -0.26 -0.00 0.02 -0.03 -0.01 0.03 -0.03 25 1 -0.03 0.10 -0.12 0.05 -0.22 0.27 0.05 -0.20 0.25 26 1 0.03 -0.11 0.15 0.06 -0.24 0.29 0.06 -0.22 0.27 27 1 0.09 -0.25 0.16 -0.00 0.01 -0.00 -0.00 0.00 -0.00 28 6 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 6 -0.01 -0.01 -0.01 -0.04 0.03 0.02 0.05 -0.03 -0.02 30 6 -0.02 -0.02 -0.02 -0.04 0.02 0.02 0.04 -0.02 -0.02 31 6 0.01 -0.01 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 32 6 0.02 0.03 -0.02 0.04 -0.02 -0.02 -0.05 0.03 0.02 33 6 0.01 0.02 -0.01 0.03 -0.02 -0.02 -0.04 0.02 0.02 34 1 -0.01 0.02 0.01 -0.26 0.15 0.11 0.28 -0.16 -0.12 35 1 -0.04 0.05 -0.04 -0.28 0.17 0.12 0.31 -0.18 -0.13 36 1 -0.03 0.00 0.03 -0.01 0.00 0.01 0.01 -0.00 -0.00 37 1 -0.01 0.00 -0.04 0.25 -0.15 -0.11 -0.28 0.17 0.12 38 1 0.02 -0.02 -0.01 0.28 -0.16 -0.11 -0.30 0.18 0.12 39 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 40 6 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 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 1 0.00 0.00 0.01 0.02 0.01 0.03 0.01 0.01 0.01 46 1 0.01 -0.00 0.01 0.02 0.01 0.03 0.01 0.01 0.02 47 1 -0.00 -0.01 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 48 1 -0.02 0.01 0.00 -0.02 -0.01 -0.03 -0.01 -0.01 -0.01 49 1 -0.00 0.01 -0.01 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 50 6 0.02 0.00 -0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 51 6 0.01 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 52 6 0.01 -0.01 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 53 6 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 54 6 -0.00 0.02 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 55 6 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.01 56 1 0.00 0.01 -0.01 -0.03 -0.01 0.05 0.03 0.01 -0.05 57 1 0.04 0.03 -0.02 -0.03 -0.01 0.04 0.03 0.01 -0.05 58 1 0.02 -0.01 -0.03 0.00 0.00 -0.01 -0.00 -0.00 0.01 59 1 0.02 0.01 0.00 0.03 0.01 -0.05 -0.04 -0.01 0.05 60 1 -0.01 -0.01 0.03 0.03 0.01 -0.04 -0.03 -0.01 0.04 67 68 69 A A A Frequencies -- 867.1477 875.7250 903.2393 Red. masses -- 1.2493 1.2438 2.2439 Frc consts -- 0.5535 0.5620 1.0786 IR Inten -- 0.0213 1.3484 14.2692 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 2 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.04 0.02 3 6 -0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.06 -0.08 4 6 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.06 0.03 0.06 5 6 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.10 0.02 6 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.01 -0.05 7 8 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.10 -0.04 0.11 8 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.08 -0.01 -0.09 9 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.12 -0.05 10 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.04 -0.18 0.12 11 1 -0.00 0.00 0.00 0.00 -0.01 0.00 0.09 -0.18 0.07 12 1 0.00 0.00 0.00 0.01 0.01 0.01 0.22 0.58 0.20 13 1 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.03 -0.19 -0.02 14 1 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.03 -0.18 -0.02 15 1 -0.00 -0.00 0.00 -0.03 -0.01 0.01 -0.17 0.06 0.12 16 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 17 6 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.02 0.03 18 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 19 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.04 -0.04 20 6 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 21 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.03 0.03 22 1 -0.00 0.02 -0.02 0.00 -0.01 0.00 -0.04 0.15 -0.21 23 1 -0.01 0.03 -0.04 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 24 1 -0.00 0.01 -0.01 -0.00 0.01 -0.01 0.05 -0.20 0.25 25 1 0.01 -0.02 0.03 -0.01 0.00 -0.00 -0.00 -0.06 0.07 26 1 0.01 -0.03 0.04 -0.00 -0.00 0.00 -0.04 0.15 -0.18 27 1 -0.00 0.00 0.00 0.01 0.01 0.00 -0.04 0.08 -0.07 28 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 29 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.01 0.00 0.00 30 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 31 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 32 6 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.01 -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 1 -0.00 0.00 0.00 0.03 -0.02 -0.01 -0.02 0.01 0.01 35 1 -0.00 0.00 0.00 0.09 -0.05 -0.04 0.02 -0.02 -0.00 36 1 0.00 -0.00 -0.00 0.02 -0.02 -0.01 0.03 -0.02 -0.02 37 1 0.00 -0.00 -0.00 -0.05 0.03 0.03 -0.00 0.00 0.01 38 1 0.00 -0.00 -0.00 -0.08 0.04 0.03 -0.03 0.02 0.01 39 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 -0.03 -0.02 -0.04 0.00 0.00 0.00 -0.00 -0.00 0.00 41 6 -0.05 -0.03 -0.06 0.00 0.00 0.01 0.00 -0.00 -0.00 42 6 -0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 43 6 0.04 0.02 0.06 -0.00 -0.00 -0.00 0.00 0.00 0.00 44 6 0.04 0.02 0.06 -0.00 -0.00 -0.01 0.00 0.00 0.00 45 1 -0.28 -0.15 -0.37 0.02 0.01 0.03 -0.00 -0.00 -0.01 46 1 -0.28 -0.15 -0.38 0.02 0.01 0.03 -0.00 -0.00 -0.00 47 1 0.04 0.02 0.05 -0.00 -0.00 -0.00 0.01 0.01 0.01 48 1 0.32 0.17 0.42 -0.03 -0.01 -0.03 0.01 -0.00 0.01 49 1 0.23 0.12 0.31 -0.02 -0.01 -0.02 -0.00 -0.01 -0.00 50 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 51 6 -0.00 -0.00 0.01 -0.04 -0.01 0.06 0.00 -0.00 -0.00 52 6 -0.00 -0.00 0.00 -0.04 -0.01 0.06 0.00 0.00 -0.00 53 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 54 6 0.00 0.00 -0.01 0.05 0.02 -0.07 -0.00 -0.00 0.01 55 6 0.00 0.00 -0.00 0.03 0.01 -0.04 0.00 0.00 -0.00 56 1 -0.02 -0.01 0.03 -0.19 -0.07 0.31 -0.01 -0.00 0.00 57 1 -0.03 -0.01 0.04 -0.32 -0.11 0.47 0.02 0.01 -0.03 58 1 -0.01 -0.00 0.01 -0.04 -0.01 0.05 0.01 0.00 -0.01 59 1 0.02 0.01 -0.03 0.29 0.09 -0.40 -0.01 -0.00 0.02 60 1 0.02 0.01 -0.03 0.25 0.09 -0.36 -0.01 -0.01 0.02 70 71 72 A A A Frequencies -- 928.0620 931.5804 939.0852 Red. masses -- 1.5163 1.3844 1.3543 Frc consts -- 0.7695 0.7079 0.7037 IR Inten -- 0.5543 0.4389 1.3520 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 2 8 0.00 0.02 -0.01 0.00 0.01 -0.00 -0.01 0.01 0.01 3 6 -0.01 -0.04 0.05 -0.01 -0.01 0.02 0.01 -0.01 -0.01 4 6 0.01 -0.01 0.01 0.00 -0.01 -0.01 0.02 0.00 0.00 5 6 -0.01 0.02 -0.03 -0.00 0.01 -0.01 -0.01 0.00 -0.00 6 8 -0.01 -0.02 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 7 8 -0.01 0.05 -0.01 -0.01 0.02 -0.01 0.00 0.01 0.00 8 6 0.02 0.01 0.03 0.01 0.01 0.01 0.00 0.00 0.00 9 6 0.00 -0.05 0.01 0.00 -0.03 0.01 -0.00 -0.01 -0.00 10 1 -0.01 0.01 -0.03 -0.01 0.01 -0.02 -0.00 -0.01 -0.00 11 1 -0.02 0.01 -0.02 -0.01 0.01 -0.01 -0.00 -0.01 -0.00 12 1 -0.05 -0.15 -0.05 -0.03 -0.09 -0.03 -0.00 -0.01 -0.00 13 1 0.01 0.05 0.01 0.01 0.03 0.00 0.00 0.00 0.00 14 1 0.01 0.05 0.01 0.01 0.03 0.00 0.00 0.00 0.00 15 1 0.13 0.01 -0.05 0.05 -0.01 -0.03 -0.06 -0.01 0.04 16 6 -0.02 0.04 -0.05 -0.01 0.02 -0.02 0.00 -0.00 0.00 17 6 0.02 -0.06 0.07 0.01 -0.02 0.03 -0.00 0.01 -0.01 18 6 0.01 0.01 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 19 6 -0.01 0.05 -0.07 -0.01 0.02 -0.03 0.00 -0.00 0.00 20 6 0.00 -0.01 0.02 0.00 -0.00 0.01 0.00 0.01 -0.00 21 6 0.01 -0.04 0.06 0.00 -0.02 0.02 -0.00 0.00 -0.00 22 1 -0.06 0.27 -0.33 -0.02 0.10 -0.12 -0.00 -0.01 0.02 23 1 -0.01 0.09 -0.10 -0.01 0.04 -0.05 0.01 -0.02 0.02 24 1 0.08 -0.33 0.40 0.03 -0.13 0.16 -0.00 0.02 -0.03 25 1 0.02 -0.04 0.05 0.01 -0.02 0.02 -0.01 0.01 -0.01 26 1 -0.07 0.29 -0.36 -0.03 0.11 -0.14 0.01 -0.03 0.03 27 1 -0.04 -0.16 0.04 -0.02 -0.06 0.02 -0.00 -0.01 -0.01 28 6 0.01 -0.01 -0.00 -0.04 0.02 0.02 0.01 -0.00 -0.00 29 6 -0.03 0.02 0.01 0.07 -0.04 -0.03 -0.00 0.00 0.00 30 6 0.00 -0.01 -0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 31 6 0.03 -0.02 -0.01 -0.08 0.05 0.03 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 -0.03 0.02 0.01 0.07 -0.04 -0.03 -0.00 0.00 0.00 34 1 0.18 -0.11 -0.08 -0.41 0.25 0.17 0.02 -0.02 -0.01 35 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 36 1 -0.20 0.12 0.09 0.46 -0.26 -0.19 -0.02 0.01 0.01 37 1 -0.04 0.02 0.01 0.06 -0.04 -0.03 0.00 -0.00 -0.00 38 1 0.18 -0.10 -0.07 -0.40 0.24 0.16 0.02 -0.01 -0.01 39 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.01 -0.03 40 6 0.00 0.00 0.00 0.00 0.00 0.01 0.04 0.02 0.06 41 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 42 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.06 -0.03 -0.08 43 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.03 0.07 45 1 -0.01 -0.01 -0.02 -0.02 -0.01 -0.02 -0.30 -0.17 -0.42 46 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.06 0.03 0.08 47 1 0.01 0.01 0.02 0.02 0.01 0.03 0.36 0.19 0.48 48 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.06 -0.03 -0.09 49 1 -0.01 -0.00 -0.02 -0.02 -0.01 -0.02 -0.28 -0.14 -0.38 50 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 51 6 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.00 52 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 53 6 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 54 6 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 55 6 -0.01 -0.00 0.01 0.01 0.00 -0.01 -0.00 0.00 -0.00 56 1 0.02 0.01 -0.04 -0.02 -0.00 0.04 -0.01 -0.00 0.02 57 1 -0.02 -0.01 0.03 0.02 0.01 -0.03 -0.00 -0.00 0.01 58 1 -0.03 -0.01 0.04 0.02 0.01 -0.04 0.02 0.00 -0.02 59 1 0.01 0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.00 -0.02 60 1 0.03 0.01 -0.04 -0.03 -0.01 0.04 -0.02 -0.00 0.02 73 74 75 A A A Frequencies -- 952.8790 957.6695 966.5826 Red. masses -- 3.7899 1.3446 1.3433 Frc consts -- 2.0275 0.7266 0.7394 IR Inten -- 33.1663 1.3310 0.5971 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 -0.04 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 8 -0.06 0.11 0.07 0.01 0.00 -0.00 -0.01 0.01 0.01 3 6 0.01 -0.18 -0.11 -0.01 -0.00 -0.01 0.01 -0.01 -0.01 4 6 0.25 0.06 0.08 0.01 0.01 0.01 0.01 0.00 0.00 5 6 -0.10 0.01 -0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.00 6 8 -0.08 -0.07 -0.09 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 7 8 0.04 0.14 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 8 6 0.04 0.05 0.04 0.00 -0.00 0.00 0.00 0.00 0.00 9 6 -0.02 -0.09 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 1 -0.02 -0.10 -0.02 0.00 -0.01 0.00 -0.00 -0.00 -0.00 11 1 -0.02 -0.09 -0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 12 1 -0.04 -0.14 -0.03 0.01 0.01 0.00 -0.00 -0.00 -0.00 13 1 0.04 0.05 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.04 0.06 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 -0.50 -0.03 0.41 0.04 0.01 -0.00 -0.04 -0.01 0.02 16 6 -0.02 -0.07 0.03 -0.01 -0.01 0.01 0.00 -0.01 0.01 17 6 -0.00 0.04 -0.02 0.00 0.00 -0.01 0.01 -0.05 0.07 18 6 0.03 -0.02 -0.01 0.01 -0.00 -0.00 -0.01 0.06 -0.07 19 6 -0.01 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.02 20 6 0.02 0.07 0.03 0.00 0.01 0.00 0.01 -0.04 0.05 21 6 -0.02 0.04 0.01 -0.00 0.00 -0.00 -0.01 0.05 -0.07 22 1 -0.00 -0.00 0.08 0.00 -0.00 0.01 0.08 -0.31 0.40 23 1 0.11 0.01 0.11 0.01 -0.00 0.02 -0.06 0.23 -0.28 24 1 0.00 0.02 -0.13 -0.01 0.01 -0.02 -0.03 0.09 -0.12 25 1 0.02 0.02 -0.05 0.01 0.00 -0.00 0.08 -0.36 0.43 26 1 0.04 -0.10 0.14 0.01 -0.02 0.02 -0.08 0.30 -0.36 27 1 -0.15 -0.35 -0.09 -0.02 -0.03 -0.01 0.01 0.00 -0.01 28 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 29 6 -0.00 0.01 0.00 0.02 -0.01 -0.01 0.00 -0.01 -0.00 30 6 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 31 6 -0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 32 6 -0.01 0.00 0.00 0.02 -0.01 -0.01 0.00 -0.00 -0.00 33 6 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.01 0.01 34 1 -0.01 0.00 0.01 0.02 -0.01 -0.02 0.04 -0.02 -0.01 35 1 0.03 -0.02 -0.02 -0.08 0.05 0.03 -0.03 0.02 0.01 36 1 -0.02 -0.01 0.00 0.05 -0.03 -0.02 -0.01 0.01 -0.00 37 1 -0.02 0.01 0.03 0.05 -0.03 -0.03 0.04 -0.02 -0.02 38 1 0.01 -0.00 -0.02 -0.08 0.05 0.03 -0.02 0.01 0.01 39 6 0.02 -0.00 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 40 6 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 41 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.02 -0.00 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 43 6 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 44 6 -0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.07 0.05 0.09 -0.02 -0.01 -0.02 -0.01 -0.01 -0.02 46 1 -0.02 -0.01 -0.02 0.01 0.00 0.01 0.01 0.01 0.02 47 1 -0.07 -0.05 -0.09 0.02 0.01 0.03 0.00 0.00 0.01 48 1 0.03 0.03 0.06 -0.02 -0.01 -0.02 -0.02 -0.01 -0.02 49 1 0.04 0.03 0.06 -0.00 -0.00 -0.01 0.01 0.01 0.01 50 6 -0.02 -0.02 0.01 0.02 0.01 -0.03 -0.00 -0.00 0.00 51 6 -0.00 0.01 -0.01 -0.06 -0.02 0.08 -0.00 0.00 0.00 52 6 0.01 -0.00 -0.00 0.01 0.01 -0.02 0.00 -0.00 -0.00 53 6 -0.01 -0.01 0.00 0.06 0.02 -0.09 0.00 -0.00 0.00 54 6 -0.01 0.02 0.01 -0.02 -0.01 0.03 -0.00 0.00 0.00 55 6 0.01 0.01 -0.02 -0.03 -0.01 0.05 0.00 0.00 -0.00 56 1 -0.06 -0.04 0.07 0.19 0.07 -0.30 -0.00 -0.00 0.00 57 1 0.05 0.04 -0.04 0.12 0.04 -0.18 0.00 0.00 -0.00 58 1 0.04 -0.01 -0.05 -0.35 -0.11 0.50 0.00 -0.00 0.00 59 1 -0.02 -0.02 0.05 -0.06 -0.01 0.08 -0.00 -0.00 0.00 60 1 -0.02 0.00 0.03 0.33 0.12 -0.48 0.00 0.00 -0.00 76 77 78 A A A Frequencies -- 971.5897 980.7896 983.3475 Red. masses -- 1.3603 1.3828 3.3846 Frc consts -- 0.7566 0.7837 1.9283 IR Inten -- 0.2461 1.6660 60.1336 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 0.00 2 8 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.14 0.09 0.08 3 6 0.00 -0.00 -0.00 -0.03 0.01 0.01 0.27 -0.07 -0.08 4 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.08 -0.06 -0.08 5 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.03 6 8 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.05 0.02 0.05 7 8 0.00 0.00 -0.00 0.00 0.01 0.00 -0.02 -0.03 -0.02 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 9 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 10 1 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.06 -0.01 11 1 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.05 -0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.06 -0.02 13 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.03 -0.02 14 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.02 -0.02 15 1 -0.00 -0.00 0.01 0.05 0.01 -0.00 -0.51 -0.09 0.08 16 6 0.00 -0.00 0.00 -0.01 -0.01 0.00 0.09 0.08 -0.03 17 6 -0.00 0.01 -0.00 0.00 0.00 -0.01 -0.02 0.00 0.02 18 6 0.00 -0.01 0.01 0.02 -0.01 -0.00 -0.11 0.02 0.07 19 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.03 0.03 -0.03 20 6 -0.00 0.00 -0.00 0.00 0.01 0.01 0.00 -0.09 -0.04 21 6 0.00 -0.00 0.01 0.00 0.00 0.00 -0.02 -0.01 0.01 22 1 -0.00 0.03 -0.03 0.01 0.01 -0.00 -0.04 -0.04 -0.03 23 1 0.00 -0.01 0.01 0.01 0.01 0.01 -0.06 0.04 -0.20 24 1 0.00 -0.02 0.02 -0.01 -0.01 0.02 0.09 -0.18 0.15 25 1 -0.01 0.03 -0.04 0.02 0.02 -0.02 -0.20 0.09 -0.13 26 1 0.01 -0.02 0.03 0.01 -0.02 0.02 -0.02 0.00 0.03 27 1 -0.00 -0.01 -0.00 -0.03 -0.02 0.00 0.26 0.17 -0.04 28 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 29 6 0.07 -0.05 -0.03 -0.00 -0.00 0.00 0.00 -0.01 -0.00 30 6 -0.07 0.04 0.03 0.00 -0.00 -0.00 -0.00 0.01 0.01 31 6 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.01 32 6 0.07 -0.04 -0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 33 6 -0.07 0.05 0.03 0.00 0.00 0.00 0.01 0.01 0.01 34 1 0.43 -0.25 -0.17 -0.00 0.00 0.01 0.02 -0.00 0.00 35 1 -0.40 0.23 0.16 -0.00 0.00 0.00 0.00 -0.00 -0.01 36 1 -0.00 0.00 -0.01 0.01 -0.00 -0.01 -0.05 0.01 0.01 37 1 0.38 -0.22 -0.16 -0.01 0.01 0.01 0.05 -0.03 -0.01 38 1 -0.36 0.21 0.14 0.01 -0.01 -0.00 -0.03 0.00 -0.01 39 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.02 40 6 0.00 0.00 -0.00 -0.05 -0.03 -0.07 -0.03 -0.01 -0.01 41 6 -0.00 -0.00 -0.00 0.03 0.02 0.05 0.01 -0.00 0.01 42 6 0.00 0.00 0.00 0.02 0.01 0.02 0.02 -0.01 0.01 43 6 0.00 0.00 -0.00 -0.06 -0.03 -0.07 -0.01 -0.01 -0.03 44 6 -0.00 -0.00 -0.00 0.05 0.02 0.07 0.02 0.04 -0.00 45 1 0.01 0.00 0.00 -0.29 -0.16 -0.39 -0.05 -0.00 -0.10 46 1 0.00 0.00 0.00 0.31 0.17 0.42 0.10 0.04 0.11 47 1 -0.01 -0.00 -0.01 -0.11 -0.05 -0.14 -0.04 -0.05 -0.07 48 1 0.00 0.00 0.01 -0.18 -0.09 -0.24 -0.03 -0.02 -0.03 49 1 0.01 0.00 0.00 0.30 0.14 0.40 0.06 0.04 0.12 50 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 51 6 0.01 0.00 -0.02 0.00 0.00 -0.00 -0.02 -0.02 0.03 52 6 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.02 0.00 -0.03 53 6 -0.01 -0.00 0.01 -0.01 -0.00 0.00 0.02 0.01 0.01 54 6 0.01 0.01 -0.02 0.00 0.00 -0.00 -0.02 0.00 0.03 55 6 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.01 0.02 -0.04 56 1 0.01 -0.00 -0.02 0.00 0.00 0.00 -0.13 -0.06 0.15 57 1 -0.06 -0.02 0.09 -0.01 -0.00 0.02 0.13 0.05 -0.16 58 1 0.05 0.01 -0.07 0.01 0.00 -0.02 0.01 -0.01 0.04 59 1 0.03 0.01 -0.04 0.00 0.00 0.00 -0.09 -0.04 0.13 60 1 -0.06 -0.02 0.10 -0.01 -0.00 0.02 0.13 0.03 -0.16 79 80 81 A A A Frequencies -- 992.1368 995.9233 998.1082 Red. masses -- 1.2786 1.3383 1.2871 Frc consts -- 0.7415 0.7821 0.7555 IR Inten -- 5.9108 7.1530 1.2331 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 8 -0.02 0.01 0.01 0.02 -0.01 -0.01 0.01 -0.01 -0.01 3 6 0.04 -0.01 -0.01 -0.04 0.02 0.02 -0.02 0.01 0.01 4 6 -0.01 -0.01 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 5 6 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 8 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 9 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 12 1 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 13 1 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 14 1 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 15 1 -0.00 -0.01 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.00 16 6 0.01 0.01 -0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.00 17 6 0.00 -0.02 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 6 -0.02 0.04 -0.04 0.01 -0.00 -0.01 0.01 -0.00 -0.00 19 6 0.02 -0.04 0.06 -0.00 -0.00 0.00 -0.00 0.00 0.00 20 6 -0.01 0.04 -0.07 -0.00 0.01 0.00 -0.00 0.00 0.00 21 6 0.00 -0.04 0.05 0.01 -0.00 0.00 0.00 0.00 -0.00 22 1 -0.07 0.25 -0.34 0.00 0.02 -0.02 0.00 -0.00 0.01 23 1 0.08 -0.36 0.42 0.00 -0.01 0.03 -0.00 0.01 -0.01 24 1 -0.06 0.30 -0.38 -0.01 0.02 -0.01 -0.00 0.00 0.01 25 1 0.04 -0.27 0.32 0.02 -0.01 0.01 0.01 0.00 -0.00 26 1 -0.04 0.15 -0.19 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 27 1 0.03 -0.00 -0.00 -0.03 0.00 0.02 -0.01 0.00 0.01 28 6 -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 0.02 -0.02 -0.01 -0.02 0.01 0.01 30 6 0.00 -0.00 -0.00 -0.05 0.03 0.02 0.05 -0.03 -0.02 31 6 -0.00 -0.00 0.01 0.05 -0.03 -0.03 -0.05 0.03 0.02 32 6 0.00 0.00 -0.00 -0.04 0.02 0.02 0.05 -0.02 -0.02 33 6 -0.00 -0.00 -0.00 0.02 -0.00 -0.00 -0.03 0.01 0.01 34 1 0.01 -0.01 -0.01 -0.11 0.07 0.05 0.20 -0.13 -0.08 35 1 -0.02 0.01 0.01 0.24 -0.15 -0.10 -0.30 0.18 0.12 36 1 0.02 -0.02 -0.00 -0.32 0.19 0.13 0.33 -0.20 -0.14 37 1 -0.01 0.00 0.01 0.31 -0.18 -0.13 -0.31 0.18 0.13 38 1 -0.00 0.01 -0.01 -0.17 0.09 0.07 0.16 -0.09 -0.06 39 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 40 6 -0.01 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 41 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.01 42 6 0.01 -0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 43 6 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.01 44 6 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 45 1 -0.02 -0.00 -0.03 0.01 0.00 0.02 0.02 0.01 0.03 46 1 0.03 0.02 0.04 -0.03 -0.01 -0.04 -0.03 -0.02 -0.04 47 1 -0.02 -0.02 -0.04 0.03 0.02 0.05 0.03 0.02 0.05 48 1 0.01 0.01 0.02 -0.04 -0.02 -0.05 -0.03 -0.02 -0.04 49 1 0.00 0.00 0.01 0.02 0.01 0.02 0.02 0.01 0.02 50 6 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.01 51 6 -0.00 -0.00 0.00 -0.03 -0.02 0.05 -0.03 -0.02 0.04 52 6 0.00 0.00 -0.00 0.04 0.02 -0.06 0.04 0.02 -0.06 53 6 0.00 0.00 0.00 -0.02 -0.00 0.04 -0.02 -0.00 0.05 54 6 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.00 -0.00 -0.00 55 6 -0.00 0.00 -0.00 0.02 0.01 -0.05 0.01 0.01 -0.03 56 1 -0.01 -0.00 0.01 -0.16 -0.05 0.23 -0.10 -0.03 0.13 57 1 0.00 0.00 -0.01 0.03 0.00 -0.04 -0.03 -0.01 0.05 58 1 0.01 0.00 -0.00 0.16 0.06 -0.22 0.19 0.06 -0.25 59 1 -0.01 -0.00 0.01 -0.25 -0.08 0.35 -0.24 -0.07 0.33 60 1 0.01 -0.00 -0.01 0.20 0.07 -0.30 0.18 0.05 -0.27 82 83 84 A A A Frequencies -- 1002.2276 1013.1008 1014.8634 Red. masses -- 1.2602 2.7640 4.6702 Frc consts -- 0.7458 1.6714 2.8340 IR Inten -- 1.7157 7.5426 6.0524 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 8 0.01 -0.01 -0.01 -0.02 0.01 0.02 -0.01 0.00 0.01 3 6 -0.01 0.01 0.00 0.04 -0.03 -0.03 0.02 -0.01 -0.03 4 6 0.00 0.00 0.00 -0.02 0.01 0.01 -0.01 0.01 0.02 5 6 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.01 -0.01 -0.01 6 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 7 8 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 8 6 -0.00 -0.00 0.00 -0.00 -0.02 0.00 0.00 -0.00 0.00 9 6 -0.00 0.00 -0.00 0.00 0.02 -0.00 0.00 -0.00 -0.00 10 1 0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 11 1 0.00 -0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 12 1 0.00 0.00 0.00 0.01 0.04 0.01 0.00 0.00 0.00 13 1 0.00 -0.00 0.00 0.00 -0.03 -0.00 -0.00 -0.00 -0.00 14 1 0.00 -0.00 0.00 0.00 -0.03 0.01 0.00 0.00 -0.00 15 1 0.02 0.00 -0.00 0.10 0.02 -0.04 0.09 0.01 -0.02 16 6 -0.00 -0.00 0.00 0.01 -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 0.04 0.03 18 6 0.01 -0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.00 0.00 19 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.03 -0.02 -0.01 20 6 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.01 21 6 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.03 -0.01 -0.03 22 1 0.00 -0.02 0.03 -0.01 -0.01 0.01 0.04 -0.07 0.03 23 1 -0.01 0.02 -0.02 0.01 0.00 -0.01 -0.01 0.03 -0.03 24 1 0.00 -0.01 0.02 0.02 -0.02 -0.01 -0.03 -0.04 0.00 25 1 0.00 0.01 -0.01 -0.02 -0.00 -0.00 -0.01 0.00 -0.02 26 1 0.00 -0.01 0.01 0.01 -0.01 0.01 -0.00 0.02 0.05 27 1 -0.01 0.00 0.00 0.02 -0.03 -0.03 0.01 -0.01 -0.02 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.03 29 6 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.12 0.24 -0.08 30 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.04 -0.03 -0.02 31 6 -0.00 0.00 -0.00 0.01 -0.01 0.02 0.06 -0.09 0.25 32 6 0.00 0.00 -0.00 -0.01 0.01 0.00 0.02 0.05 -0.01 33 6 -0.00 0.00 0.00 -0.00 -0.02 -0.02 -0.16 -0.17 -0.17 34 1 0.01 -0.01 -0.00 -0.07 0.04 0.00 -0.21 -0.16 -0.14 35 1 -0.00 0.00 0.00 0.05 -0.02 -0.02 0.08 0.01 -0.01 36 1 0.00 -0.00 -0.00 -0.02 0.01 0.03 0.01 -0.07 0.28 37 1 -0.00 0.00 0.00 0.02 -0.01 -0.02 0.03 -0.08 -0.03 38 1 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.07 0.29 -0.04 39 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 40 6 0.03 0.01 0.06 -0.04 -0.02 0.04 -0.07 -0.03 0.06 41 6 -0.05 -0.02 -0.07 0.00 0.01 -0.00 0.01 0.02 -0.00 42 6 0.05 0.02 0.05 0.04 -0.04 -0.02 0.06 -0.06 -0.03 43 6 -0.04 -0.02 -0.04 -0.00 -0.00 0.01 -0.01 -0.01 0.01 44 6 0.01 0.01 0.01 0.00 0.06 -0.02 0.00 0.09 -0.04 45 1 -0.12 -0.06 -0.17 0.02 0.06 -0.03 0.02 0.09 -0.05 46 1 0.22 0.12 0.31 -0.00 -0.01 0.00 -0.01 -0.02 0.01 47 1 -0.27 -0.15 -0.37 0.04 -0.04 -0.01 0.07 -0.05 -0.02 48 1 0.32 0.17 0.42 0.01 0.00 -0.01 -0.00 -0.00 -0.04 49 1 -0.27 -0.13 -0.34 -0.04 -0.03 0.03 -0.03 -0.03 0.10 50 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.01 0.01 0.01 51 6 -0.01 -0.01 0.01 -0.06 0.20 0.02 0.03 -0.13 -0.01 52 6 0.00 0.00 -0.01 0.06 -0.02 -0.01 -0.02 0.02 -0.02 53 6 -0.00 0.00 0.01 -0.14 -0.12 -0.07 0.05 0.06 0.09 54 6 0.00 -0.00 0.00 0.02 0.06 -0.06 0.04 -0.02 -0.05 55 6 -0.00 0.00 -0.01 0.13 -0.10 0.15 -0.13 0.05 -0.01 56 1 -0.02 -0.00 0.03 0.45 -0.01 -0.37 0.09 0.16 -0.34 57 1 0.00 -0.00 0.00 -0.29 -0.05 0.34 -0.16 -0.09 0.27 58 1 0.03 0.01 -0.04 0.05 -0.05 -0.35 0.17 0.10 -0.08 59 1 -0.05 -0.01 0.07 -0.12 -0.09 0.21 -0.07 0.02 0.07 60 1 0.05 0.01 -0.07 -0.01 0.23 -0.12 0.07 -0.12 -0.02 85 86 87 A A A Frequencies -- 1016.7572 1018.1452 1018.8154 Red. masses -- 5.8771 5.1655 2.1215 Frc consts -- 3.5797 3.1549 1.2974 IR Inten -- 1.8436 0.4918 15.3714 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 2 8 0.02 -0.00 -0.01 -0.01 -0.01 0.00 0.04 -0.02 -0.03 3 6 -0.02 0.00 -0.01 0.01 0.00 0.01 -0.05 0.03 0.05 4 6 0.00 0.01 0.02 -0.01 -0.01 -0.02 0.02 -0.01 -0.02 5 6 0.00 -0.01 -0.01 -0.00 0.00 0.01 -0.01 0.01 0.01 6 8 -0.01 -0.00 -0.01 0.01 0.00 0.01 0.01 0.00 0.01 7 8 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 8 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 11 1 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 12 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 14 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 1 0.22 0.01 -0.05 -0.10 0.00 0.01 -0.19 -0.01 0.05 16 6 -0.01 -0.01 0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.00 17 6 -0.00 0.03 0.02 -0.00 0.27 0.22 0.00 -0.05 -0.04 18 6 0.01 -0.01 -0.01 0.04 -0.02 -0.02 0.01 -0.00 -0.00 19 6 -0.03 -0.01 -0.01 -0.28 -0.14 -0.06 0.05 0.03 0.01 20 6 -0.00 0.01 0.01 -0.01 0.04 0.03 -0.00 -0.00 -0.00 21 6 0.03 -0.01 -0.02 0.29 -0.14 -0.15 -0.04 0.02 0.02 22 1 0.03 -0.02 -0.01 0.25 -0.14 -0.25 -0.03 0.03 0.04 23 1 -0.00 0.01 0.01 -0.07 0.01 0.05 -0.01 0.00 -0.00 24 1 -0.03 -0.02 -0.01 -0.30 -0.14 -0.05 0.03 0.05 0.03 25 1 0.01 -0.00 -0.01 0.00 -0.04 -0.05 0.03 0.01 0.01 26 1 0.00 0.01 0.04 -0.08 0.27 0.24 -0.01 -0.04 -0.06 27 1 -0.02 -0.05 -0.01 0.03 0.04 0.02 -0.02 0.05 0.04 28 6 0.00 0.00 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.07 -0.13 0.05 0.00 0.01 -0.00 0.04 0.08 -0.02 30 6 0.02 0.02 0.01 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 31 6 -0.03 0.05 -0.13 -0.00 -0.00 0.01 0.01 -0.02 0.07 32 6 -0.01 -0.03 0.01 0.01 -0.00 -0.00 0.02 0.01 -0.01 33 6 0.09 0.09 0.09 -0.01 -0.00 -0.00 -0.07 -0.04 -0.04 34 1 0.10 0.10 0.08 0.05 -0.05 -0.02 0.07 -0.15 -0.08 35 1 -0.02 -0.02 -0.01 -0.04 0.02 0.02 -0.05 0.06 0.04 36 1 -0.02 0.04 -0.14 0.02 -0.02 0.00 0.04 -0.05 0.06 37 1 -0.01 0.04 0.01 -0.02 0.01 0.01 -0.02 -0.02 0.01 38 1 -0.04 -0.16 0.02 0.02 0.00 -0.02 0.04 0.09 -0.01 39 6 0.02 -0.02 -0.01 -0.00 0.00 -0.00 0.01 -0.01 -0.01 40 6 -0.24 -0.12 0.22 0.01 0.00 -0.00 -0.05 -0.03 0.05 41 6 0.02 0.07 -0.03 -0.00 -0.00 -0.00 0.00 0.02 -0.01 42 6 0.22 -0.20 -0.09 -0.01 0.01 0.00 0.04 -0.04 -0.02 43 6 -0.05 -0.03 0.06 0.00 0.00 -0.00 -0.02 -0.01 0.02 44 6 0.01 0.31 -0.14 -0.00 -0.01 0.00 0.00 0.06 -0.03 45 1 0.10 0.32 -0.14 -0.00 -0.01 0.00 0.02 0.06 -0.03 46 1 -0.06 -0.09 -0.00 0.00 0.01 0.00 -0.02 -0.02 0.01 47 1 0.26 -0.18 -0.05 -0.01 0.01 -0.01 0.05 -0.03 -0.01 48 1 0.02 0.02 -0.11 0.01 0.00 0.02 0.01 0.01 -0.03 49 1 -0.18 -0.15 0.28 -0.01 -0.00 -0.03 -0.04 -0.04 0.05 50 6 0.01 0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 51 6 0.02 -0.08 -0.01 -0.02 0.07 0.01 -0.02 0.09 0.01 52 6 -0.02 0.01 -0.01 0.01 -0.01 0.01 0.01 -0.02 0.02 53 6 0.04 0.04 0.04 -0.03 -0.03 -0.05 -0.03 -0.04 -0.07 54 6 0.01 -0.03 -0.00 -0.03 0.01 0.03 -0.05 0.01 0.07 55 6 -0.06 0.03 -0.03 0.08 -0.03 -0.01 0.12 -0.03 -0.04 56 1 -0.06 0.06 -0.02 -0.11 -0.12 0.28 -0.27 -0.21 0.55 57 1 0.01 -0.02 0.00 0.12 0.06 -0.20 0.26 0.11 -0.40 58 1 0.03 0.05 0.05 -0.10 -0.06 0.06 -0.19 -0.09 0.15 59 1 0.00 0.03 -0.02 0.05 -0.01 -0.06 0.10 -0.00 -0.12 60 1 0.02 -0.08 0.01 -0.05 0.06 0.02 -0.08 0.08 0.05 88 89 90 A A A Frequencies -- 1043.6427 1050.5355 1053.5946 Red. masses -- 1.6042 3.1673 3.5587 Frc consts -- 1.0295 2.0595 2.3275 IR Inten -- 97.9213 11.4537 3.3222 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.02 0.01 -0.00 2 8 -0.04 0.02 0.04 0.01 -0.01 -0.01 -0.02 0.01 0.01 3 6 0.05 -0.04 -0.09 -0.02 0.12 -0.04 0.02 0.00 -0.03 4 6 -0.05 0.04 0.08 0.00 -0.10 0.06 -0.01 -0.01 0.03 5 6 0.03 -0.00 -0.04 0.02 -0.11 0.02 0.01 -0.01 -0.01 6 8 -0.03 -0.01 -0.02 -0.02 0.00 -0.02 -0.01 -0.00 -0.01 7 8 -0.01 0.01 0.00 0.07 -0.00 0.09 0.01 -0.00 0.01 8 6 0.01 -0.02 0.01 -0.04 0.26 -0.07 -0.00 0.03 -0.01 9 6 -0.00 0.01 -0.01 -0.03 -0.18 -0.02 -0.00 -0.02 -0.00 10 1 0.00 -0.01 0.02 -0.05 -0.14 -0.11 -0.01 -0.02 -0.01 11 1 0.01 -0.01 0.01 -0.11 -0.14 -0.06 -0.01 -0.02 -0.01 12 1 0.02 0.06 0.02 -0.13 -0.36 -0.11 -0.01 -0.03 -0.01 13 1 0.01 -0.05 0.02 -0.06 0.44 -0.07 -0.01 0.05 -0.00 14 1 0.00 -0.04 0.02 -0.02 0.44 -0.11 -0.00 0.05 -0.01 15 1 0.83 -0.02 -0.18 0.11 -0.15 0.06 0.20 -0.03 -0.03 16 6 0.01 -0.03 0.01 0.04 0.01 0.03 0.02 -0.00 0.01 17 6 0.00 0.01 -0.00 0.02 -0.01 -0.02 0.01 0.00 -0.00 18 6 -0.02 0.01 0.01 -0.05 0.04 0.04 -0.03 0.02 0.02 19 6 0.00 -0.01 -0.01 -0.04 -0.01 -0.00 -0.02 -0.02 -0.01 20 6 0.01 0.00 0.00 0.01 -0.07 -0.06 0.01 -0.03 -0.02 21 6 -0.02 0.02 0.00 0.02 0.02 -0.00 0.00 0.01 0.01 22 1 -0.01 -0.04 0.05 0.09 0.06 0.09 0.03 0.04 0.04 23 1 0.05 0.01 -0.01 0.08 -0.07 -0.08 0.08 -0.02 -0.04 24 1 0.03 -0.05 -0.04 -0.07 0.01 0.02 -0.02 -0.03 -0.02 25 1 -0.03 0.00 -0.00 0.02 0.13 0.10 -0.00 0.06 0.05 26 1 0.07 -0.02 0.03 0.08 -0.02 0.01 0.08 -0.00 -0.00 27 1 0.00 -0.16 -0.09 -0.01 0.21 -0.03 -0.01 -0.01 -0.03 28 6 -0.00 0.00 0.01 0.00 0.00 -0.01 0.01 -0.01 0.04 29 6 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.02 30 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 -0.05 -0.05 -0.03 31 6 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.01 -0.04 32 6 0.01 0.01 -0.00 -0.01 -0.02 0.00 0.04 0.07 -0.01 33 6 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 0.02 34 1 0.01 -0.02 -0.01 0.01 0.00 -0.02 -0.01 -0.08 0.07 35 1 -0.00 0.02 0.01 -0.02 -0.02 -0.01 0.08 0.09 0.08 36 1 0.01 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.05 37 1 -0.01 -0.01 -0.00 0.01 0.03 -0.00 -0.06 -0.13 0.04 38 1 -0.00 0.01 -0.00 0.00 -0.01 -0.02 0.04 0.01 0.08 39 6 -0.03 0.02 0.01 -0.02 0.02 0.01 0.12 -0.11 -0.05 40 6 0.00 0.01 -0.01 -0.01 0.01 0.01 0.04 -0.06 -0.01 41 6 -0.00 -0.04 0.02 -0.01 -0.04 0.02 0.04 0.23 -0.12 42 6 0.01 -0.01 -0.00 0.02 -0.01 -0.01 -0.11 0.10 0.04 43 6 0.03 0.02 -0.03 0.02 0.02 -0.03 -0.15 -0.13 0.16 44 6 -0.01 -0.00 0.00 -0.01 0.00 0.00 0.05 -0.02 -0.03 45 1 -0.03 0.01 0.02 -0.03 0.01 0.02 0.23 -0.07 -0.13 46 1 0.02 0.05 -0.04 0.01 0.06 -0.03 -0.03 -0.42 0.18 47 1 0.01 -0.01 0.00 0.02 -0.01 -0.01 -0.12 0.10 0.05 48 1 -0.04 -0.04 0.04 -0.03 -0.03 0.04 0.28 0.18 -0.29 49 1 -0.01 0.04 -0.00 -0.03 0.03 -0.00 0.15 -0.26 0.00 50 6 0.02 0.02 0.02 0.01 0.01 0.01 0.02 0.02 0.02 51 6 0.01 0.01 0.01 0.00 0.02 0.01 0.01 0.00 0.01 52 6 -0.04 0.03 -0.02 -0.02 0.01 -0.01 -0.04 0.03 -0.02 53 6 -0.03 -0.02 -0.03 -0.02 -0.01 -0.01 -0.02 -0.02 -0.02 54 6 0.01 -0.06 0.02 0.01 -0.02 -0.00 0.02 -0.06 0.00 55 6 0.04 0.01 -0.02 0.01 -0.01 0.01 0.01 0.01 0.01 56 1 -0.13 0.01 0.30 0.04 0.01 -0.03 0.01 0.06 0.06 57 1 0.15 -0.02 -0.09 0.02 -0.02 0.03 0.08 -0.05 0.03 58 1 -0.06 -0.02 -0.00 -0.01 -0.02 -0.02 -0.04 -0.01 -0.03 59 1 -0.01 0.09 -0.02 -0.01 0.03 0.00 -0.02 0.11 0.01 60 1 0.03 0.02 0.04 0.02 0.02 0.01 0.04 0.01 0.02 91 92 93 A A A Frequencies -- 1053.7035 1055.4301 1061.1229 Red. masses -- 3.3952 2.9032 2.1588 Frc consts -- 2.2210 1.9054 1.4321 IR Inten -- 5.4673 8.8111 0.8285 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 0.02 -0.00 -0.01 -0.01 -0.03 -0.00 0.00 0.00 2 8 -0.01 -0.01 0.01 0.02 -0.01 -0.01 -0.02 0.00 0.01 3 6 0.01 0.01 -0.03 -0.01 0.01 0.03 0.06 0.02 -0.03 4 6 -0.01 0.00 0.03 0.02 -0.01 -0.03 -0.03 -0.01 0.01 5 6 0.01 -0.01 -0.01 -0.01 0.00 0.02 0.01 -0.03 0.01 6 8 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.00 0.00 0.00 7 8 0.01 0.00 0.01 0.00 -0.01 -0.00 0.02 -0.01 0.03 8 6 -0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.01 0.07 -0.02 9 6 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.05 -0.00 10 1 -0.00 -0.02 -0.01 -0.00 0.01 -0.00 -0.01 -0.04 -0.03 11 1 -0.01 -0.02 -0.00 -0.00 0.01 -0.00 -0.03 -0.04 -0.02 12 1 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.03 -0.09 -0.03 13 1 -0.00 0.03 0.00 -0.00 0.01 -0.01 -0.02 0.12 -0.02 14 1 0.00 0.03 -0.01 -0.00 0.00 -0.00 -0.01 0.13 -0.04 15 1 0.27 -0.02 -0.04 -0.37 0.02 0.07 0.13 0.00 -0.05 16 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.00 17 6 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.07 0.02 0.03 18 6 -0.01 0.01 0.01 0.02 -0.02 -0.02 0.08 -0.10 -0.10 19 6 -0.01 -0.01 -0.00 0.02 0.01 0.01 0.12 0.06 0.03 20 6 0.00 -0.01 -0.01 -0.01 0.02 0.02 -0.06 0.11 0.10 21 6 -0.00 0.01 0.00 0.00 -0.01 -0.01 -0.02 -0.06 -0.05 22 1 0.01 0.01 0.03 -0.02 -0.03 -0.05 -0.21 -0.32 -0.20 23 1 0.03 -0.01 -0.01 -0.07 0.01 0.03 -0.42 0.10 0.15 24 1 -0.01 -0.01 -0.01 0.01 0.02 0.02 0.14 0.07 0.03 25 1 -0.00 0.02 0.02 -0.00 -0.05 -0.04 -0.12 -0.37 -0.29 26 1 0.04 -0.01 0.01 -0.08 0.01 -0.00 -0.39 -0.02 0.09 27 1 -0.02 -0.01 -0.02 0.01 0.05 0.03 0.07 0.07 -0.02 28 6 0.02 -0.03 0.10 0.02 -0.03 0.08 -0.00 0.00 -0.00 29 6 0.02 0.00 0.05 0.03 0.01 0.04 -0.00 -0.00 -0.00 30 6 -0.11 -0.13 -0.08 -0.10 -0.12 -0.06 0.00 0.00 0.00 31 6 -0.02 0.04 -0.10 -0.02 0.03 -0.10 0.00 -0.00 0.00 32 6 0.09 0.16 -0.01 0.08 0.15 -0.01 -0.00 -0.01 0.00 33 6 -0.01 -0.04 0.03 -0.01 -0.04 0.04 -0.00 0.00 -0.00 34 1 -0.03 -0.15 0.16 -0.03 -0.16 0.19 0.00 0.01 -0.01 35 1 0.21 0.20 0.21 0.20 0.19 0.20 -0.01 -0.00 -0.00 36 1 -0.02 0.06 -0.11 -0.04 0.03 -0.11 0.00 0.00 0.01 37 1 -0.13 -0.31 0.08 -0.12 -0.31 0.12 0.00 0.01 -0.01 38 1 0.09 0.03 0.22 0.09 0.04 0.21 -0.00 -0.00 -0.00 39 6 -0.01 0.01 0.01 -0.03 0.03 0.01 0.01 -0.01 -0.00 40 6 -0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.01 -0.00 41 6 -0.00 -0.03 0.01 -0.01 -0.06 0.03 0.01 0.02 -0.01 42 6 0.01 -0.01 -0.00 0.03 -0.03 -0.01 -0.01 0.01 0.01 43 6 0.01 0.01 -0.02 0.04 0.04 -0.04 -0.01 -0.01 0.01 44 6 -0.00 -0.00 0.00 -0.02 0.00 0.01 0.01 -0.00 -0.00 45 1 -0.01 0.00 0.01 -0.05 0.02 0.05 0.03 -0.01 -0.02 46 1 -0.00 0.05 -0.02 -0.00 0.12 -0.05 0.00 -0.05 0.02 47 1 0.02 -0.00 -0.01 0.04 -0.02 -0.02 -0.01 0.01 0.01 48 1 -0.02 -0.02 0.03 -0.08 -0.05 0.07 0.04 0.01 -0.03 49 1 -0.02 0.03 -0.01 -0.04 0.08 0.01 0.02 -0.03 0.00 50 6 -0.08 -0.08 -0.07 0.06 0.06 0.05 -0.00 -0.00 -0.00 51 6 -0.04 -0.02 -0.03 0.04 0.01 0.02 -0.00 0.00 -0.00 52 6 0.14 -0.11 0.08 -0.11 0.09 -0.06 0.01 -0.01 0.00 53 6 0.07 0.07 0.06 -0.06 -0.05 -0.05 0.00 0.00 0.00 54 6 -0.08 0.18 -0.01 0.06 -0.14 0.00 -0.01 0.01 0.00 55 6 -0.01 -0.04 -0.03 0.01 0.03 0.03 0.00 -0.00 -0.00 56 1 -0.08 -0.16 -0.02 0.11 0.16 -0.04 -0.01 -0.02 0.01 57 1 -0.26 0.17 -0.18 0.20 -0.14 0.17 -0.02 0.01 -0.02 58 1 0.06 0.08 0.07 -0.06 -0.06 -0.07 0.00 0.01 0.00 59 1 0.10 -0.31 0.00 -0.07 0.27 0.01 0.01 -0.02 -0.00 60 1 -0.16 -0.04 -0.14 0.13 0.02 0.12 -0.01 0.00 -0.01 94 95 96 A A A Frequencies -- 1104.1624 1107.3326 1111.0111 Red. masses -- 2.4230 2.3117 1.7657 Frc consts -- 1.7405 1.6701 1.2841 IR Inten -- 31.6492 51.7692 3.2517 Atom AN X Y Z X Y Z X Y Z 1 15 -0.02 -0.02 -0.02 -0.02 0.01 0.00 0.00 -0.01 0.00 2 8 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.01 3 6 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.04 4 6 -0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.01 0.06 -0.04 5 6 0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.01 0.01 6 8 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.02 0.01 0.02 7 8 -0.00 -0.00 0.00 0.01 -0.03 0.01 0.02 -0.05 0.02 8 6 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.02 0.04 -0.02 9 6 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 10 1 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.02 -0.02 11 1 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.02 -0.02 -0.01 12 1 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.03 -0.01 13 1 0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.01 0.06 -0.01 14 1 0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 0.06 -0.02 15 1 0.02 -0.01 0.00 0.01 0.05 -0.03 -0.09 0.18 -0.10 16 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.04 -0.04 17 6 0.00 0.00 0.00 0.02 0.02 0.01 0.07 0.06 0.04 18 6 -0.00 0.00 0.00 -0.02 0.00 0.01 -0.06 0.02 0.02 19 6 0.00 -0.00 -0.00 0.01 -0.02 -0.02 0.03 -0.06 -0.05 20 6 0.00 0.00 0.00 0.01 0.02 0.01 0.03 0.06 0.05 21 6 -0.00 0.00 0.00 -0.03 -0.00 0.00 -0.10 -0.01 0.01 22 1 -0.01 -0.01 -0.00 -0.09 -0.08 -0.04 -0.28 -0.24 -0.14 23 1 0.01 0.00 -0.00 0.08 0.03 0.00 0.29 0.09 0.01 24 1 0.01 -0.01 -0.01 0.07 -0.10 -0.10 0.22 -0.34 -0.32 25 1 -0.00 -0.00 -0.00 -0.05 -0.04 -0.02 -0.16 -0.11 -0.05 26 1 0.01 0.00 -0.00 0.13 0.03 -0.00 0.45 0.10 -0.02 27 1 0.01 -0.02 -0.00 -0.01 -0.02 0.00 -0.05 -0.06 0.04 28 6 -0.02 -0.00 -0.03 0.00 -0.01 0.02 0.00 0.02 -0.02 29 6 0.01 0.02 -0.01 -0.00 0.00 -0.01 0.00 -0.02 0.03 30 6 0.01 0.00 0.02 0.00 0.00 -0.00 -0.01 -0.01 -0.01 31 6 -0.01 -0.01 -0.02 -0.00 -0.01 0.01 0.01 0.02 -0.00 32 6 0.01 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.02 33 6 0.01 -0.01 0.02 0.01 0.01 0.01 -0.02 -0.01 -0.03 34 1 -0.02 -0.06 0.10 0.01 0.01 0.00 -0.01 0.04 -0.08 35 1 0.02 0.02 0.01 -0.03 0.01 -0.05 0.03 -0.01 0.10 36 1 -0.07 -0.09 -0.03 -0.02 -0.04 -0.00 0.09 0.13 0.02 37 1 0.00 -0.07 0.10 0.00 0.01 -0.01 -0.01 0.02 -0.04 38 1 -0.00 0.02 -0.03 -0.02 -0.01 -0.06 0.05 0.00 0.14 39 6 -0.03 0.02 0.02 0.20 -0.17 -0.09 -0.04 0.04 0.02 40 6 0.01 -0.01 -0.00 0.01 0.05 -0.03 -0.01 -0.01 0.01 41 6 0.01 -0.00 -0.00 -0.06 0.05 0.03 0.01 -0.01 -0.00 42 6 -0.01 0.00 0.01 0.07 -0.05 -0.03 -0.01 0.01 0.00 43 6 0.01 -0.01 -0.01 -0.06 0.05 0.03 0.01 -0.01 -0.00 44 6 0.00 0.01 -0.01 -0.03 -0.04 0.04 0.01 0.01 -0.01 45 1 0.03 0.01 -0.02 -0.32 0.02 0.21 0.07 -0.01 -0.05 46 1 0.04 -0.07 -0.00 -0.24 0.41 0.01 0.04 -0.08 -0.00 47 1 -0.03 -0.02 0.03 0.09 -0.03 -0.05 -0.01 0.02 -0.00 48 1 0.03 -0.01 -0.02 -0.36 0.12 0.21 0.08 -0.03 -0.05 49 1 0.04 -0.08 0.01 -0.15 0.41 -0.04 0.02 -0.07 0.01 50 6 0.18 0.17 0.17 0.02 0.03 0.02 0.00 -0.01 -0.00 51 6 -0.04 0.05 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 52 6 -0.06 -0.05 -0.05 0.00 -0.01 0.00 -0.00 0.00 -0.00 53 6 0.06 0.05 0.05 -0.00 0.02 0.00 0.00 -0.00 0.00 54 6 -0.05 -0.04 -0.05 -0.01 -0.02 -0.01 0.00 0.01 0.00 55 6 0.02 -0.07 0.00 0.02 -0.00 0.01 -0.01 0.00 -0.01 56 1 -0.06 -0.41 -0.15 0.02 -0.00 0.02 -0.02 -0.02 0.00 57 1 -0.36 -0.09 -0.25 -0.07 -0.03 -0.06 0.02 0.01 0.01 58 1 0.08 0.02 0.06 -0.05 0.08 -0.02 0.02 -0.03 0.01 59 1 -0.14 -0.40 -0.21 0.00 -0.02 -0.00 -0.00 -0.00 -0.01 60 1 -0.36 0.01 -0.22 -0.09 -0.02 -0.07 0.03 0.01 0.02 97 98 99 A A A Frequencies -- 1112.1543 1113.9698 1117.9270 Red. masses -- 1.7023 1.7298 2.3169 Frc consts -- 1.2405 1.2647 1.7060 IR Inten -- 2.0466 2.4075 19.5612 Atom AN X Y Z X Y Z X Y Z 1 15 -0.01 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.03 2 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 3 6 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 -0.02 0.00 4 6 0.00 -0.01 0.01 0.01 -0.03 0.02 0.00 0.02 -0.01 5 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 6 8 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.01 7 8 -0.00 0.01 -0.00 -0.01 0.02 -0.01 0.00 -0.01 0.01 8 6 0.00 -0.01 0.00 0.01 -0.02 0.01 -0.00 0.01 -0.00 9 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 10 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 -0.01 -0.00 11 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.00 -0.01 -0.00 12 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 13 1 0.00 -0.01 0.00 0.01 -0.03 0.01 -0.00 0.02 -0.01 14 1 0.00 -0.01 0.00 0.00 -0.03 0.01 0.00 0.02 -0.00 15 1 0.02 -0.04 0.02 0.02 -0.10 0.06 -0.09 0.06 -0.01 16 6 0.00 0.01 0.01 0.01 0.01 0.01 -0.01 -0.00 -0.00 17 6 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 19 6 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 20 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 21 6 0.02 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 22 1 0.04 0.04 0.01 0.01 0.00 -0.00 0.03 0.03 0.02 23 1 -0.05 -0.02 0.00 -0.04 -0.01 -0.00 0.00 0.00 0.00 24 1 -0.04 0.06 0.05 -0.02 0.04 0.03 -0.01 0.01 0.01 25 1 0.02 0.02 0.01 0.00 0.00 0.00 0.02 0.01 0.01 26 1 -0.08 -0.02 0.00 -0.06 -0.01 0.01 -0.00 -0.00 -0.00 27 1 0.01 0.01 -0.01 0.01 0.03 -0.01 -0.01 -0.02 0.00 28 6 0.01 0.06 -0.03 0.03 0.02 0.04 0.06 -0.06 0.24 29 6 0.00 -0.04 0.07 -0.01 -0.05 0.05 -0.03 -0.07 0.01 30 6 -0.03 -0.03 -0.03 -0.03 -0.02 -0.05 -0.04 -0.00 -0.09 31 6 0.03 0.06 -0.00 0.03 0.04 0.02 0.03 0.00 0.06 32 6 -0.01 -0.05 0.05 -0.01 -0.03 0.02 -0.01 0.02 -0.05 33 6 -0.04 -0.01 -0.08 -0.02 0.00 -0.06 0.01 0.04 -0.03 34 1 -0.02 0.11 -0.22 0.00 0.17 -0.25 0.07 0.31 -0.32 35 1 0.09 -0.03 0.26 0.03 -0.03 0.11 -0.11 -0.01 -0.25 36 1 0.23 0.35 0.06 0.19 0.28 0.07 0.11 0.13 0.09 37 1 -0.02 0.04 -0.11 -0.02 0.10 -0.18 -0.01 0.25 -0.35 38 1 0.13 -0.01 0.34 0.06 -0.04 0.19 -0.12 -0.10 -0.16 39 6 0.01 -0.06 0.02 0.03 0.03 -0.03 -0.03 0.02 0.02 40 6 0.07 -0.02 -0.04 -0.07 0.03 0.04 0.02 -0.01 -0.01 41 6 -0.02 0.06 -0.01 0.01 -0.06 0.01 0.00 0.01 -0.01 42 6 -0.01 -0.05 0.03 0.03 0.05 -0.04 -0.01 -0.01 0.01 43 6 0.03 0.01 -0.03 -0.05 -0.01 0.04 0.02 -0.00 -0.02 44 6 -0.04 0.06 0.01 0.04 -0.08 0.00 -0.01 0.03 -0.01 45 1 -0.27 0.12 0.14 0.24 -0.14 -0.12 -0.02 0.03 0.01 46 1 0.08 -0.07 -0.03 -0.14 0.16 0.04 0.06 -0.08 -0.01 47 1 -0.15 -0.29 0.23 0.19 0.33 -0.27 -0.06 -0.08 0.07 48 1 -0.21 0.11 0.11 0.16 -0.10 -0.08 0.00 0.01 -0.00 49 1 0.15 -0.19 -0.04 -0.19 0.30 0.04 0.07 -0.12 -0.01 50 6 0.02 -0.00 0.01 0.04 0.01 0.02 -0.00 0.06 0.02 51 6 0.01 0.03 0.01 0.01 0.04 0.01 -0.02 -0.05 -0.03 52 6 -0.02 0.00 -0.01 -0.03 0.00 -0.02 0.03 -0.01 0.02 53 6 0.01 -0.02 0.01 0.02 -0.02 0.01 -0.02 0.04 -0.01 54 6 -0.00 0.02 0.00 -0.00 0.02 0.00 -0.00 -0.06 -0.01 55 6 -0.02 -0.01 -0.02 -0.02 -0.01 -0.02 0.06 0.01 0.03 56 1 -0.05 -0.10 -0.05 -0.06 -0.14 -0.07 0.07 0.11 0.11 57 1 0.03 0.02 0.03 0.02 0.02 0.02 -0.12 -0.07 -0.11 58 1 0.09 -0.12 0.03 0.11 -0.14 0.04 -0.19 0.27 -0.07 59 1 -0.04 -0.06 -0.04 -0.06 -0.09 -0.06 0.06 0.08 0.05 60 1 0.06 0.04 0.05 0.05 0.04 0.04 -0.22 -0.08 -0.16 100 101 102 A A A Frequencies -- 1120.4572 1126.5333 1146.7485 Red. masses -- 1.8923 2.8294 2.1484 Frc consts -- 1.3997 2.1156 1.6646 IR Inten -- 13.9164 70.1454 4.6289 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.02 0.02 -0.00 0.01 -0.01 0.00 -0.00 -0.00 2 8 0.00 0.01 -0.00 0.01 -0.01 -0.02 0.00 0.00 -0.00 3 6 -0.00 0.02 -0.01 -0.04 0.14 0.00 -0.00 0.01 0.01 4 6 0.01 -0.03 0.01 0.04 -0.17 0.08 -0.01 -0.02 -0.00 5 6 -0.00 -0.02 0.00 0.00 -0.09 -0.00 0.00 0.03 -0.00 6 8 -0.01 -0.00 -0.01 -0.04 -0.01 -0.04 0.02 0.02 0.02 7 8 -0.01 0.03 -0.01 -0.04 0.16 -0.06 -0.07 -0.05 -0.07 8 6 0.01 -0.02 0.01 0.03 -0.11 0.05 0.13 0.09 0.15 9 6 0.00 0.01 0.00 0.02 0.03 0.02 -0.12 -0.03 -0.14 10 1 0.00 0.02 0.00 0.02 0.07 0.03 -0.01 -0.49 0.15 11 1 0.00 0.02 0.00 0.03 0.08 0.01 0.09 -0.52 0.05 12 1 0.00 0.00 0.00 0.01 0.01 0.01 0.16 0.46 0.15 13 1 0.00 -0.01 -0.00 0.02 -0.10 0.01 0.14 0.07 0.13 14 1 -0.00 -0.02 0.00 -0.01 -0.10 0.03 0.13 0.06 0.17 15 1 -0.04 -0.05 0.04 0.03 -0.41 0.25 -0.00 -0.11 0.06 16 6 0.01 0.01 0.00 0.09 0.02 0.01 0.02 0.01 -0.00 17 6 -0.00 0.00 0.00 0.04 0.05 0.03 0.00 0.00 0.00 18 6 -0.00 0.00 0.00 -0.07 0.01 0.02 -0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.04 -0.02 -0.03 0.00 -0.00 -0.00 20 6 -0.00 -0.01 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 21 6 0.00 -0.00 -0.00 -0.06 -0.02 -0.01 -0.00 -0.00 -0.00 22 1 -0.01 -0.02 -0.01 -0.26 -0.32 -0.17 -0.02 -0.03 -0.02 23 1 -0.02 -0.01 -0.00 0.05 0.02 -0.00 -0.01 -0.00 -0.00 24 1 -0.00 0.01 0.01 0.16 -0.20 -0.19 0.01 -0.01 -0.01 25 1 -0.01 -0.00 -0.00 -0.19 -0.14 -0.08 -0.02 -0.01 -0.01 26 1 -0.03 -0.00 0.01 0.16 0.06 0.02 -0.01 0.01 0.00 27 1 0.01 0.03 -0.01 -0.07 0.35 0.03 0.01 0.05 0.01 28 6 -0.02 0.06 -0.13 0.01 -0.03 0.04 -0.00 0.00 -0.00 29 6 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 -0.00 30 6 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 -0.00 0.00 31 6 0.01 0.03 -0.02 -0.00 -0.01 0.01 -0.00 0.00 -0.00 32 6 -0.01 -0.04 0.05 0.00 0.02 -0.02 0.00 0.00 0.00 33 6 -0.03 -0.02 -0.04 0.01 0.01 0.02 0.00 -0.00 0.00 34 1 -0.02 -0.07 -0.00 0.02 0.01 0.01 -0.01 -0.00 0.01 35 1 0.09 -0.02 0.24 -0.03 0.01 -0.10 0.00 -0.00 0.00 36 1 0.09 0.16 0.00 -0.04 -0.07 -0.00 0.00 -0.00 -0.00 37 1 -0.01 -0.07 0.08 0.00 0.02 -0.03 0.00 -0.00 0.00 38 1 0.13 0.04 0.27 -0.05 -0.01 -0.10 0.00 0.00 0.00 39 6 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 40 6 -0.01 0.01 0.01 0.02 -0.01 -0.01 0.00 -0.00 -0.00 41 6 0.00 -0.01 0.00 -0.01 0.02 -0.00 0.00 -0.00 -0.00 42 6 0.00 0.01 -0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 43 6 -0.01 -0.00 0.01 0.01 0.00 -0.01 0.00 -0.00 -0.00 44 6 0.01 -0.02 0.00 -0.01 0.02 0.00 -0.00 0.00 -0.00 45 1 0.06 -0.03 -0.04 -0.07 0.03 0.04 0.00 0.00 -0.00 46 1 -0.02 0.02 0.01 0.02 -0.02 -0.01 0.00 -0.00 -0.00 47 1 0.03 0.07 -0.05 -0.04 -0.08 0.06 -0.00 -0.00 0.00 48 1 0.05 -0.02 -0.02 -0.05 0.03 0.02 0.00 -0.00 -0.00 49 1 -0.04 0.05 0.00 0.04 -0.06 -0.01 0.00 -0.00 0.00 50 6 -0.03 0.05 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 51 6 -0.04 -0.09 -0.05 0.00 0.01 0.00 -0.00 -0.00 -0.00 52 6 0.06 -0.01 0.04 -0.00 0.00 -0.00 0.00 0.00 0.00 53 6 -0.04 0.06 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 54 6 0.00 -0.07 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 55 6 0.08 0.02 0.06 -0.00 -0.01 0.00 -0.00 0.00 0.00 56 1 0.16 0.26 0.16 0.02 -0.01 -0.04 0.01 0.00 -0.02 57 1 -0.16 -0.10 -0.14 0.01 0.00 0.02 0.01 -0.00 0.01 58 1 -0.31 0.44 -0.12 0.01 -0.02 0.00 -0.01 0.01 -0.00 59 1 0.11 0.16 0.12 -0.00 0.00 -0.00 0.00 0.01 0.00 60 1 -0.29 -0.13 -0.24 0.02 0.01 0.01 -0.00 -0.00 -0.00 103 104 105 A A A Frequencies -- 1173.9161 1191.7729 1193.9016 Red. masses -- 2.9450 1.1000 1.0991 Frc consts -- 2.3911 0.9205 0.9231 IR Inten -- 420.8437 0.0360 0.2105 Atom AN X Y Z X Y Z X Y Z 1 15 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 8 0.00 0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 3 6 -0.03 0.02 0.04 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 6 0.03 -0.04 0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 -0.04 0.31 -0.11 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 8 -0.03 -0.06 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 8 0.04 -0.15 0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 6 -0.06 0.04 -0.04 -0.00 0.00 0.00 -0.01 0.00 0.01 9 6 0.03 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 10 1 0.01 0.11 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 11 1 -0.06 0.01 -0.02 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 12 1 -0.04 -0.05 0.01 -0.00 0.00 0.00 -0.01 0.00 0.01 13 1 -0.02 -0.13 -0.02 -0.00 0.00 -0.00 -0.01 0.00 -0.03 14 1 0.10 -0.17 0.08 0.00 -0.00 0.00 0.02 -0.01 0.02 15 1 0.14 -0.67 0.47 -0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 0.08 0.04 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 6 0.01 0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 18 6 -0.03 0.00 0.01 -0.02 -0.03 -0.02 -0.00 -0.00 -0.00 19 6 0.01 0.00 -0.00 -0.03 0.04 0.04 -0.00 0.00 0.00 20 6 -0.02 -0.02 -0.01 0.05 0.00 -0.01 0.00 0.00 -0.00 21 6 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 22 1 -0.06 -0.09 -0.07 -0.09 -0.13 -0.08 -0.00 -0.00 -0.00 23 1 -0.09 -0.03 -0.00 0.50 0.03 -0.07 0.01 0.00 -0.00 24 1 0.02 -0.01 -0.01 -0.31 0.43 0.41 -0.01 0.01 0.01 25 1 -0.09 -0.07 -0.04 -0.25 -0.33 -0.22 -0.01 -0.01 -0.01 26 1 -0.07 0.01 0.02 0.18 0.01 -0.03 0.01 0.00 -0.00 27 1 -0.03 -0.02 0.04 0.01 -0.01 -0.00 -0.00 -0.00 0.00 28 6 -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 1 -0.02 -0.01 0.03 0.00 0.00 -0.00 -0.00 -0.01 0.01 35 1 -0.02 -0.00 -0.04 0.00 0.00 0.01 -0.01 -0.00 -0.02 36 1 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.02 0.03 0.01 37 1 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.00 -0.02 0.02 38 1 0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 39 6 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.01 40 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 41 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.01 0.02 42 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.04 -0.04 43 6 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.04 -0.00 44 6 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 45 1 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.13 0.03 0.08 46 1 0.02 -0.03 -0.00 -0.00 0.01 -0.00 0.21 -0.43 0.02 47 1 -0.01 -0.02 0.02 -0.01 -0.01 0.01 0.26 0.46 -0.38 48 1 0.03 -0.01 -0.02 0.01 -0.00 -0.01 -0.43 0.11 0.27 49 1 0.00 0.00 0.01 -0.00 0.01 -0.00 0.08 -0.18 0.01 50 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 51 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 53 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 54 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 55 6 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 56 1 0.01 -0.01 -0.04 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 57 1 0.05 0.00 0.05 -0.00 -0.00 -0.00 0.02 0.00 0.02 58 1 -0.03 0.05 -0.01 0.00 -0.00 0.00 -0.03 0.04 -0.01 59 1 0.01 0.04 0.02 0.00 0.00 0.00 -0.01 -0.04 -0.02 60 1 -0.04 -0.02 -0.02 -0.00 -0.00 -0.00 0.01 0.00 0.01 106 107 108 A A A Frequencies -- 1194.1481 1195.7659 1196.9211 Red. masses -- 1.5453 1.1035 1.1008 Frc consts -- 1.2983 0.9296 0.9292 IR Inten -- 5.0665 0.5192 0.1079 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 6 0.00 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 6 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 -0.04 -0.01 0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 8 6 0.13 -0.01 -0.11 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 6 -0.09 0.01 0.07 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 1 -0.06 -0.35 -0.20 0.00 0.01 0.01 0.00 0.01 0.01 11 1 0.21 0.32 0.06 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 12 1 0.17 -0.01 -0.15 -0.01 0.00 0.00 -0.01 -0.00 0.00 13 1 0.21 -0.08 0.49 -0.01 0.00 -0.02 -0.01 0.00 -0.02 14 1 -0.43 0.07 -0.30 0.01 -0.00 0.01 0.01 -0.00 0.01 15 1 -0.00 -0.05 0.04 -0.00 0.01 -0.01 0.00 0.01 -0.01 16 6 0.01 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 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 24 1 -0.00 0.01 0.01 -0.01 0.01 0.01 -0.00 -0.00 0.00 25 1 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 26 1 -0.01 0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 27 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 28 6 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 29 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 30 6 0.00 -0.00 0.00 -0.00 -0.03 0.03 -0.00 -0.00 0.00 31 6 0.00 0.00 0.00 0.04 0.05 0.01 0.00 0.00 0.00 32 6 -0.00 -0.00 -0.00 -0.02 -0.00 -0.04 -0.00 0.00 -0.00 33 6 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 34 1 -0.00 -0.01 0.01 -0.02 -0.13 0.13 -0.00 -0.01 0.01 35 1 -0.01 -0.00 -0.03 -0.22 -0.06 -0.46 -0.01 -0.00 -0.03 36 1 0.02 0.03 0.01 0.35 0.53 0.11 0.02 0.03 0.01 37 1 -0.00 -0.02 0.02 -0.04 -0.33 0.35 -0.00 -0.02 0.03 38 1 -0.00 -0.00 -0.01 -0.07 -0.02 -0.14 -0.01 -0.00 -0.01 39 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 41 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 42 6 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 1 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 46 1 0.02 -0.03 0.00 -0.01 0.02 -0.00 -0.02 0.03 -0.00 47 1 0.02 0.03 -0.03 -0.01 -0.02 0.02 -0.02 -0.04 0.03 48 1 -0.03 0.01 0.02 0.02 -0.01 -0.02 0.04 -0.01 -0.02 49 1 0.01 -0.01 0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.00 50 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 51 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 0.01 52 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.04 -0.02 53 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 0.05 -0.01 54 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.03 0.01 0.03 55 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 56 1 0.00 -0.01 -0.01 0.01 0.02 0.00 -0.04 -0.13 -0.07 57 1 0.02 0.00 0.02 -0.03 -0.00 -0.02 0.38 0.06 0.28 58 1 -0.02 0.03 -0.01 0.03 -0.04 0.01 -0.36 0.51 -0.14 59 1 -0.00 -0.02 -0.01 0.01 0.02 0.01 -0.13 -0.47 -0.20 60 1 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.16 0.02 0.11 109 110 111 A A A Frequencies -- 1211.8886 1224.2579 1225.2666 Red. masses -- 1.1340 1.1506 1.1493 Frc consts -- 0.9813 1.0161 1.0166 IR Inten -- 2.6360 4.9362 5.5473 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 6 0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 6 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 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 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 -0.01 -0.02 0.01 -0.00 0.00 -0.00 0.01 -0.01 0.00 16 6 -0.02 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.06 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 -0.02 -0.04 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 19 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.05 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 21 6 0.02 0.03 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 22 1 0.27 0.36 0.23 0.01 0.01 0.01 -0.02 -0.02 -0.01 23 1 -0.45 -0.02 0.07 -0.02 -0.00 0.00 0.03 0.00 -0.00 24 1 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 25 1 -0.26 -0.35 -0.23 -0.01 -0.01 -0.01 0.01 0.02 0.01 26 1 0.52 0.04 -0.08 0.02 0.00 -0.00 -0.03 -0.00 0.00 27 1 0.03 0.02 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.00 28 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 29 6 -0.00 -0.00 -0.00 0.02 0.01 0.05 -0.01 -0.00 -0.03 30 6 -0.00 -0.00 0.00 0.00 0.03 -0.03 -0.00 -0.01 0.02 31 6 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 32 6 0.00 -0.00 0.00 -0.02 -0.00 -0.04 0.01 0.00 0.02 33 6 0.00 0.00 -0.00 -0.01 -0.04 0.04 0.00 0.02 -0.02 34 1 0.00 0.02 -0.02 -0.05 -0.28 0.30 0.02 0.15 -0.16 35 1 0.02 0.00 0.04 -0.17 -0.05 -0.35 0.09 0.02 0.18 36 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 0.01 0.01 37 1 -0.00 -0.02 0.02 0.04 0.29 -0.31 -0.02 -0.16 0.17 38 1 -0.01 -0.00 -0.03 0.19 0.05 0.38 -0.10 -0.03 -0.21 39 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 40 6 0.00 -0.00 0.00 0.01 -0.03 0.00 0.02 -0.05 0.01 41 6 -0.00 -0.00 0.00 -0.02 0.00 0.01 -0.03 0.01 0.02 42 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 43 6 -0.00 0.00 0.00 -0.01 0.02 0.00 -0.02 0.04 0.00 44 6 0.00 -0.00 -0.00 0.03 -0.01 -0.02 0.05 -0.01 -0.03 45 1 0.02 -0.00 -0.01 0.22 -0.06 -0.13 0.36 -0.09 -0.23 46 1 -0.01 0.02 -0.00 -0.12 0.24 -0.01 -0.19 0.40 -0.01 47 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 48 1 -0.01 0.00 0.01 -0.19 0.05 0.12 -0.31 0.08 0.20 49 1 0.00 -0.01 -0.00 0.11 -0.23 0.01 0.17 -0.39 0.02 50 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 51 6 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.01 -0.00 -0.01 52 6 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.01 53 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 54 6 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.01 55 6 0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.01 56 1 0.00 -0.00 -0.00 0.03 0.08 0.02 -0.04 -0.12 -0.05 57 1 0.00 -0.00 0.00 -0.07 -0.01 -0.05 0.12 0.02 0.08 58 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 59 1 0.00 0.00 0.00 -0.02 -0.08 -0.03 0.03 0.11 0.05 60 1 -0.00 -0.00 -0.00 0.07 0.01 0.05 -0.11 -0.02 -0.08 112 113 114 A A A Frequencies -- 1230.1130 1245.9619 1305.5754 Red. masses -- 1.1634 2.3701 1.1034 Frc consts -- 1.0373 2.1679 1.1082 IR Inten -- 6.0845 10.1575 0.1599 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 8 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.00 3 6 -0.01 -0.00 0.00 -0.13 -0.06 -0.02 -0.00 0.01 -0.00 4 6 0.00 -0.00 -0.00 0.00 0.05 -0.03 -0.00 -0.00 -0.00 5 6 -0.00 0.01 -0.00 0.00 -0.04 0.02 -0.00 -0.00 -0.00 6 8 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.00 -0.00 0.00 7 8 0.00 -0.01 0.00 0.00 0.01 -0.00 0.03 -0.00 -0.02 8 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 9 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.06 0.01 0.05 10 1 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.05 -0.21 -0.11 11 1 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.13 0.20 0.05 12 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.08 -0.00 -0.06 13 1 0.00 0.00 0.00 -0.01 0.03 -0.02 -0.12 0.62 -0.22 14 1 -0.00 -0.01 0.00 -0.00 0.04 -0.01 0.13 -0.60 0.20 15 1 -0.02 -0.02 0.02 -0.04 0.27 -0.18 -0.00 0.01 -0.01 16 6 0.01 0.00 0.00 0.26 0.05 0.04 -0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.02 0.03 0.01 0.00 -0.00 -0.00 18 6 -0.00 0.00 0.00 -0.07 0.02 0.03 -0.00 -0.00 -0.00 19 6 0.00 0.00 -0.00 0.02 -0.00 -0.01 -0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 -0.06 -0.06 -0.04 0.00 -0.00 -0.00 21 6 0.00 0.00 0.00 0.05 0.06 0.03 -0.00 -0.00 -0.00 22 1 -0.01 -0.02 -0.01 -0.06 -0.11 -0.06 -0.00 -0.01 -0.00 23 1 -0.00 -0.00 -0.00 -0.24 -0.08 -0.01 -0.01 -0.00 0.00 24 1 -0.00 0.00 0.00 -0.02 0.05 0.04 0.00 -0.00 -0.00 25 1 -0.01 -0.01 -0.00 -0.27 -0.23 -0.12 0.00 0.00 0.00 26 1 -0.02 0.00 0.01 -0.30 0.00 0.08 0.01 -0.00 -0.00 27 1 -0.03 -0.01 0.00 -0.49 -0.44 -0.02 0.03 -0.06 -0.01 28 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 29 6 -0.01 -0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 30 6 -0.00 -0.01 0.01 -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 0.01 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 6 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 0.02 0.10 -0.11 0.00 -0.00 0.00 -0.00 0.00 -0.00 35 1 0.06 0.02 0.13 -0.00 -0.00 -0.01 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 -0.01 -0.09 0.10 -0.00 -0.00 -0.00 0.00 0.00 0.00 38 1 -0.06 -0.02 -0.13 0.00 0.00 0.00 0.00 0.00 -0.00 39 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 40 6 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 41 6 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 42 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 43 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 44 6 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 0.07 -0.02 -0.04 -0.01 0.00 0.00 -0.00 -0.00 0.00 46 1 -0.04 0.07 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 47 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.05 0.01 0.03 0.01 -0.00 -0.01 0.00 -0.00 -0.00 49 1 0.03 -0.07 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 50 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 51 6 0.05 0.00 0.04 -0.00 0.00 -0.00 0.00 0.00 0.00 52 6 -0.01 -0.04 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 53 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 54 6 -0.04 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.02 0.06 0.02 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 56 1 0.12 0.42 0.18 -0.02 -0.04 -0.00 -0.00 -0.00 0.00 57 1 -0.40 -0.07 -0.29 0.04 0.01 0.03 0.00 0.00 0.00 58 1 -0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 59 1 -0.11 -0.38 -0.16 0.01 0.03 0.01 0.00 0.00 0.00 60 1 0.38 0.05 0.28 -0.03 -0.00 -0.02 -0.00 -0.00 -0.00 115 116 117 A A A Frequencies -- 1308.2619 1326.2141 1327.5698 Red. masses -- 1.3782 3.9347 3.7804 Frc consts -- 1.3898 4.0775 3.9255 IR Inten -- 4.7748 4.8623 5.7802 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.01 2 8 0.02 0.01 -0.04 -0.01 0.01 0.00 -0.02 0.01 0.00 3 6 0.03 -0.10 0.02 0.01 -0.01 0.00 0.01 -0.01 0.01 4 6 -0.00 0.04 0.02 0.00 -0.00 0.00 0.00 0.01 -0.00 5 6 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 6 8 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 8 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 8 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 9 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 1 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 12 1 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 -0.01 0.06 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 14 1 0.01 -0.04 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 15 1 0.11 -0.02 0.04 -0.01 0.03 -0.01 0.03 -0.05 0.03 16 6 0.03 -0.05 -0.07 0.01 -0.02 -0.02 0.01 -0.02 -0.02 17 6 -0.03 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 18 6 0.02 0.03 0.02 0.01 0.01 0.01 0.01 0.01 0.01 19 6 0.01 -0.02 -0.02 0.00 -0.00 -0.00 0.00 -0.01 -0.01 20 6 -0.03 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 21 6 0.00 0.02 0.02 -0.00 0.01 0.01 0.00 0.01 0.01 22 1 0.08 0.14 0.08 0.03 0.05 0.03 0.03 0.04 0.03 23 1 0.11 0.02 -0.01 0.05 0.01 -0.00 0.04 0.01 -0.00 24 1 -0.02 0.02 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 25 1 -0.06 -0.08 -0.05 -0.02 -0.03 -0.02 -0.02 -0.02 -0.01 26 1 -0.14 0.01 0.02 -0.05 0.00 0.01 -0.04 0.00 0.01 27 1 -0.44 0.80 0.20 -0.06 0.08 0.02 -0.06 0.04 0.02 28 6 -0.01 -0.01 -0.00 0.16 0.24 0.04 -0.08 -0.13 -0.03 29 6 0.00 0.00 0.01 -0.08 -0.05 -0.11 0.04 0.02 0.06 30 6 0.00 0.00 -0.00 -0.02 -0.11 0.10 0.01 0.05 -0.05 31 6 -0.00 -0.00 -0.00 0.06 0.09 0.02 -0.03 -0.04 -0.01 32 6 0.00 0.00 0.01 -0.07 -0.04 -0.13 0.04 0.02 0.06 33 6 0.00 0.01 -0.00 -0.04 -0.11 0.08 0.02 0.06 -0.03 34 1 0.00 0.00 -0.00 -0.05 -0.27 0.23 0.04 0.15 -0.13 35 1 -0.01 -0.00 -0.01 0.14 0.02 0.31 -0.07 -0.01 -0.16 36 1 0.01 0.01 0.00 -0.06 -0.08 -0.01 0.02 0.03 0.00 37 1 -0.00 -0.00 0.00 0.03 0.21 -0.24 -0.01 -0.10 0.12 38 1 0.01 0.00 0.01 -0.16 -0.08 -0.30 0.09 0.04 0.17 39 6 -0.01 -0.01 0.01 0.08 0.14 -0.10 0.10 0.19 -0.16 40 6 -0.00 0.01 -0.00 0.02 -0.08 0.02 0.03 -0.11 0.03 41 6 0.01 -0.00 -0.00 -0.08 0.01 0.05 -0.11 0.01 0.08 42 6 -0.00 -0.01 0.00 0.03 0.05 -0.04 0.04 0.07 -0.06 43 6 -0.00 0.01 -0.00 0.03 -0.09 0.01 0.05 -0.12 0.01 44 6 0.01 -0.00 -0.01 -0.07 -0.00 0.05 -0.10 -0.00 0.08 45 1 0.01 -0.00 -0.01 -0.21 0.03 0.15 -0.27 0.04 0.18 46 1 0.01 -0.01 0.00 -0.09 0.18 -0.00 -0.13 0.24 -0.00 47 1 0.01 0.01 -0.01 -0.02 -0.04 0.03 -0.03 -0.05 0.04 48 1 -0.00 0.00 0.00 0.18 -0.06 -0.11 0.25 -0.08 -0.15 49 1 -0.01 0.02 -0.00 0.09 -0.24 0.03 0.12 -0.32 0.04 50 6 0.01 -0.01 0.00 0.03 -0.03 0.00 -0.10 0.13 -0.04 51 6 -0.01 0.00 -0.00 -0.02 0.00 -0.01 0.06 -0.02 0.04 52 6 0.00 0.01 0.00 0.00 0.02 0.01 -0.01 -0.08 -0.02 53 6 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.03 0.05 -0.01 54 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 0.07 0.00 0.05 55 6 0.00 0.01 0.00 -0.00 0.02 0.00 -0.00 -0.07 -0.02 56 1 0.00 0.02 0.01 0.01 0.06 0.01 -0.04 -0.22 -0.09 57 1 0.01 0.00 0.01 0.03 0.01 0.02 -0.14 -0.03 -0.09 58 1 -0.01 0.01 -0.00 -0.01 0.01 -0.00 0.02 -0.03 0.01 59 1 -0.01 -0.01 -0.01 -0.01 -0.03 -0.02 0.06 0.18 0.08 60 1 -0.02 -0.00 -0.02 -0.06 -0.00 -0.05 0.21 0.00 0.14 118 119 120 A A A Frequencies -- 1336.0386 1346.4767 1365.5169 Red. masses -- 3.9295 2.3000 2.0434 Frc consts -- 4.1326 2.4568 2.2449 IR Inten -- 1.8164 24.1707 0.4596 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 2 8 0.00 -0.00 -0.01 0.02 0.02 -0.01 0.00 0.00 -0.00 3 6 0.00 -0.00 0.01 -0.08 -0.16 -0.02 -0.01 -0.01 0.00 4 6 0.01 0.01 0.00 0.01 0.08 0.00 -0.00 0.01 -0.00 5 6 0.00 -0.00 -0.00 0.01 -0.03 0.01 0.00 -0.00 -0.00 6 8 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.00 0.00 7 8 0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 8 6 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 9 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 12 1 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.00 0.00 -0.00 -0.01 0.05 -0.02 -0.00 0.01 -0.00 14 1 0.00 -0.01 0.00 -0.01 0.04 -0.02 -0.00 0.01 -0.00 15 1 0.01 -0.03 0.03 0.10 -0.03 0.05 0.01 -0.01 0.00 16 6 0.00 -0.01 -0.01 -0.04 0.17 0.12 0.00 0.03 0.02 17 6 -0.01 0.00 0.00 0.07 -0.01 -0.02 0.15 0.02 -0.01 18 6 0.01 0.01 0.00 -0.06 -0.07 -0.05 -0.05 -0.05 -0.03 19 6 0.00 -0.00 -0.00 -0.03 0.03 0.03 -0.07 0.09 0.09 20 6 -0.01 0.00 0.00 0.10 -0.03 -0.04 0.08 0.01 -0.01 21 6 0.00 0.00 0.00 0.01 -0.03 -0.02 -0.09 -0.10 -0.06 22 1 0.02 0.03 0.02 -0.22 -0.32 -0.24 0.24 0.34 0.22 23 1 0.03 0.00 -0.00 -0.43 -0.06 0.03 0.19 0.02 -0.02 24 1 0.00 0.00 0.00 -0.04 0.05 0.05 0.15 -0.22 -0.21 25 1 -0.01 -0.02 -0.01 0.14 0.19 0.12 -0.12 -0.13 -0.08 26 1 -0.03 0.00 0.00 0.31 0.01 -0.07 -0.50 -0.01 0.08 27 1 -0.02 0.04 0.01 0.15 0.51 0.03 -0.06 0.01 0.01 28 6 0.06 0.10 0.02 0.00 0.01 0.00 0.00 0.00 -0.00 29 6 -0.03 -0.02 -0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.01 30 6 -0.01 -0.05 0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 0.03 0.04 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.00 32 6 -0.03 -0.02 -0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.00 33 6 -0.01 -0.05 0.03 -0.00 -0.00 0.00 0.00 0.01 -0.01 34 1 -0.03 -0.09 0.09 -0.00 -0.01 0.01 -0.01 -0.04 0.04 35 1 0.06 0.01 0.12 0.01 0.00 0.01 0.01 0.00 0.02 36 1 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.01 0.02 0.00 37 1 0.01 0.08 -0.09 0.00 0.01 -0.01 0.00 0.01 -0.02 38 1 -0.05 -0.03 -0.10 -0.01 -0.00 -0.01 -0.02 -0.01 -0.04 39 6 -0.05 -0.10 0.07 0.01 0.01 -0.01 0.01 0.01 -0.01 40 6 -0.01 0.05 -0.01 0.00 -0.01 0.00 -0.03 0.06 0.00 41 6 0.05 -0.00 -0.04 -0.01 0.00 0.01 0.02 -0.01 -0.01 42 6 -0.02 -0.03 0.03 0.00 0.01 -0.00 -0.02 -0.04 0.03 43 6 -0.02 0.06 -0.01 0.00 -0.01 0.00 -0.01 0.02 0.00 44 6 0.05 0.00 -0.03 -0.01 0.00 0.01 0.05 -0.02 -0.03 45 1 0.15 -0.03 -0.10 -0.01 0.00 0.01 -0.24 0.05 0.16 46 1 0.06 -0.12 0.00 -0.01 0.02 -0.00 -0.05 0.09 -0.00 47 1 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.06 0.11 -0.09 48 1 -0.13 0.04 0.08 0.02 -0.01 -0.01 0.11 -0.03 -0.06 49 1 -0.07 0.18 -0.02 0.00 -0.01 0.00 0.12 -0.28 0.01 50 6 -0.18 0.24 -0.06 -0.01 0.01 -0.00 -0.00 0.00 -0.00 51 6 0.11 -0.02 0.08 0.00 -0.00 0.00 0.00 0.00 0.00 52 6 -0.02 -0.15 -0.05 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 53 6 -0.06 0.09 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 54 6 0.13 0.01 0.09 0.01 0.00 0.00 0.00 0.00 0.00 55 6 -0.01 -0.14 -0.04 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 56 1 -0.05 -0.35 -0.16 -0.00 -0.02 -0.01 0.00 0.00 -0.00 57 1 -0.27 -0.05 -0.18 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 58 1 0.04 -0.05 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 59 1 0.10 0.31 0.15 0.01 0.02 0.01 -0.00 0.00 0.00 60 1 0.33 0.01 0.21 0.01 0.00 0.01 -0.00 -0.00 -0.01 121 122 123 A A A Frequencies -- 1366.0373 1371.7933 1376.1654 Red. masses -- 1.6458 1.5610 1.5412 Frc consts -- 1.8095 1.7308 1.7197 IR Inten -- 0.2830 0.6951 1.6822 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 2 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 6 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 6 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 8 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 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 0.01 0.01 0.00 13 1 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 14 1 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.02 -0.01 15 1 0.01 -0.00 0.00 0.01 -0.01 0.01 -0.02 0.00 0.00 16 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 17 6 0.06 0.01 -0.00 0.02 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 -0.03 0.04 0.04 -0.01 0.01 0.01 -0.00 0.00 0.00 20 6 0.03 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 21 6 -0.04 -0.04 -0.03 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 22 1 0.11 0.16 0.10 0.03 0.04 0.02 0.01 0.01 0.01 23 1 0.09 0.01 -0.01 0.02 0.00 -0.00 0.01 0.00 -0.00 24 1 0.07 -0.10 -0.09 0.02 -0.02 -0.02 0.00 -0.01 -0.01 25 1 -0.06 -0.07 -0.04 -0.02 -0.02 -0.01 -0.01 -0.01 -0.00 26 1 -0.23 -0.01 0.04 -0.05 -0.00 0.01 -0.02 -0.00 0.00 27 1 0.03 0.03 -0.00 0.01 0.01 0.00 0.03 0.02 -0.00 28 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.01 -0.01 -0.00 29 6 0.01 -0.00 0.01 -0.04 0.00 -0.10 -0.02 0.00 -0.04 30 6 -0.00 0.00 -0.00 0.00 -0.02 0.03 0.00 -0.01 0.01 31 6 -0.01 -0.01 -0.00 0.06 0.09 0.02 0.02 0.04 0.01 32 6 0.00 -0.00 0.00 -0.01 0.00 -0.04 -0.00 0.00 -0.01 33 6 0.00 0.01 -0.01 -0.00 -0.07 0.09 -0.00 -0.03 0.03 34 1 -0.01 -0.04 0.05 0.07 0.40 -0.40 0.03 0.17 -0.17 35 1 0.01 0.00 0.02 -0.09 -0.02 -0.20 -0.04 -0.01 -0.09 36 1 0.02 0.03 0.01 -0.16 -0.24 -0.05 -0.07 -0.10 -0.02 37 1 0.00 0.02 -0.02 -0.01 -0.14 0.16 -0.01 -0.07 0.08 38 1 -0.03 -0.01 -0.06 0.25 0.09 0.49 0.10 0.03 0.20 39 6 -0.01 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 40 6 0.06 -0.11 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 41 6 -0.04 0.02 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 42 6 0.04 0.08 -0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 43 6 0.03 -0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 44 6 -0.09 0.04 0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 0.45 -0.10 -0.30 0.03 -0.01 -0.02 0.01 -0.00 -0.00 46 1 0.09 -0.17 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 47 1 -0.11 -0.20 0.16 -0.01 -0.01 0.01 -0.00 -0.00 0.00 48 1 -0.19 0.06 0.12 -0.02 0.00 0.01 -0.00 0.00 0.00 49 1 -0.22 0.52 -0.03 -0.02 0.04 -0.00 -0.01 0.01 0.00 50 6 0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.02 -0.00 51 6 -0.00 0.00 -0.00 -0.04 -0.01 -0.03 0.09 0.03 0.07 52 6 0.00 0.00 0.00 0.01 0.02 0.01 -0.02 -0.03 -0.02 53 6 0.00 0.00 0.00 0.03 -0.04 0.01 -0.07 0.09 -0.03 54 6 -0.00 0.00 -0.00 -0.02 -0.01 -0.01 0.03 0.01 0.03 55 6 -0.00 0.00 -0.00 0.02 0.04 0.02 -0.04 -0.08 -0.05 56 1 0.00 0.01 0.00 -0.05 -0.21 -0.06 0.13 0.52 0.20 57 1 0.00 0.00 0.00 -0.05 -0.01 -0.04 0.15 0.03 0.11 58 1 0.00 -0.00 0.00 -0.07 0.09 -0.03 0.16 -0.23 0.06 59 1 -0.00 -0.00 -0.00 0.02 0.07 0.03 -0.06 -0.20 -0.09 60 1 -0.01 -0.00 -0.01 0.18 0.02 0.14 -0.44 -0.05 -0.33 124 125 126 A A A Frequencies -- 1381.9694 1401.5063 1429.2232 Red. masses -- 1.5057 1.3257 1.5113 Frc consts -- 1.6943 1.5342 1.8189 IR Inten -- 51.5165 36.5512 56.5812 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 8 -0.01 -0.01 0.02 -0.00 0.01 0.01 0.00 0.01 0.01 3 6 -0.10 -0.05 0.02 -0.07 -0.03 -0.02 -0.03 -0.01 -0.03 4 6 -0.00 0.10 -0.04 0.02 -0.05 0.05 0.04 -0.11 0.08 5 6 0.02 -0.06 0.01 -0.00 0.01 0.01 -0.03 0.10 -0.02 6 8 -0.01 0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.01 0.00 7 8 0.01 0.01 0.01 -0.02 -0.00 -0.02 0.01 -0.02 0.01 8 6 0.00 -0.05 0.01 -0.00 0.10 -0.01 0.00 -0.05 0.01 9 6 -0.01 -0.00 -0.01 0.02 0.02 0.03 -0.03 -0.08 -0.03 10 1 -0.01 0.04 0.04 0.03 -0.13 -0.10 -0.07 0.33 0.10 11 1 0.04 0.04 -0.01 -0.11 -0.12 0.02 0.13 0.31 -0.08 12 1 0.03 0.07 0.03 -0.09 -0.20 -0.09 0.18 0.33 0.20 13 1 -0.05 0.22 -0.06 0.10 -0.43 0.09 -0.04 0.24 -0.00 14 1 -0.03 0.22 -0.08 0.03 -0.45 0.16 0.03 0.25 -0.07 15 1 0.10 -0.34 0.24 -0.02 0.31 -0.19 -0.06 0.47 -0.29 16 6 0.05 -0.01 -0.06 0.03 0.00 -0.02 0.01 0.00 -0.00 17 6 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 6 0.02 0.04 0.03 0.01 0.02 0.01 0.00 0.01 0.01 19 6 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 -0.05 -0.01 0.01 -0.03 -0.01 0.00 -0.01 -0.00 -0.00 21 6 0.01 0.02 0.01 0.01 0.01 0.01 0.01 0.00 0.00 22 1 0.04 0.07 0.03 0.01 0.02 0.00 0.00 -0.00 -0.00 23 1 0.14 0.01 -0.02 0.06 -0.00 -0.01 0.03 -0.00 -0.01 24 1 0.03 -0.04 -0.04 0.02 -0.03 -0.03 0.01 -0.02 -0.02 25 1 -0.10 -0.12 -0.08 -0.06 -0.07 -0.05 -0.03 -0.03 -0.02 26 1 -0.13 -0.01 0.01 -0.07 -0.01 0.00 -0.03 -0.01 0.00 27 1 0.74 0.05 -0.09 0.47 0.23 -0.07 0.21 0.20 -0.05 28 6 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 1 -0.00 -0.02 0.02 0.00 0.01 -0.00 -0.00 0.00 -0.00 35 1 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 36 1 0.01 0.01 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 0.01 -0.00 -0.00 0.00 38 1 -0.01 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 39 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 40 6 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 41 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 42 6 -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 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 45 1 -0.03 0.01 0.02 -0.01 0.00 0.01 -0.00 0.00 0.00 46 1 -0.01 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 47 1 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.00 48 1 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 49 1 0.01 -0.03 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 50 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 51 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 52 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 53 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 54 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 55 6 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 -0.01 -0.01 0.00 -0.02 -0.02 0.01 57 1 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 -0.01 0.01 -0.00 59 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.01 0.02 0.01 60 1 -0.00 0.00 -0.00 0.01 0.00 0.01 0.02 0.00 0.02 127 128 129 A A A Frequencies -- 1450.7017 1479.5160 1480.2125 Red. masses -- 1.4578 2.0998 2.1055 Frc consts -- 1.8076 2.7081 2.7180 IR Inten -- 9.9356 14.0472 13.5084 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.05 0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.02 0.06 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 6 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 8 0.02 -0.01 0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 8 6 -0.01 -0.11 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 6 0.01 0.14 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 0.10 -0.44 0.02 -0.00 -0.00 -0.01 -0.00 0.00 0.00 11 1 -0.04 -0.44 0.13 -0.00 -0.01 0.00 0.00 0.00 -0.00 12 1 -0.23 -0.33 -0.24 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 1 -0.09 0.34 -0.05 -0.00 0.00 -0.01 0.00 -0.00 0.00 14 1 0.00 0.35 -0.13 -0.00 -0.00 -0.00 0.00 -0.00 0.00 15 1 -0.03 0.20 -0.12 -0.01 -0.01 0.01 0.00 -0.01 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 -0.01 -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 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 23 1 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 24 1 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.01 25 1 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 26 1 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 27 1 0.06 0.08 -0.02 -0.01 -0.01 -0.00 -0.00 -0.01 -0.00 28 6 -0.00 -0.00 0.00 0.05 0.07 0.02 -0.03 -0.03 -0.01 29 6 -0.00 -0.00 0.00 -0.01 -0.05 0.03 0.01 0.03 -0.02 30 6 0.00 0.00 -0.00 -0.01 0.04 -0.09 0.01 -0.02 0.05 31 6 -0.00 -0.00 -0.00 0.03 0.05 0.01 -0.02 -0.02 -0.00 32 6 0.00 -0.00 0.00 0.02 -0.02 0.09 -0.01 0.01 -0.05 33 6 0.00 0.00 -0.00 -0.03 -0.01 -0.06 0.02 0.01 0.03 34 1 -0.00 0.00 0.00 -0.05 -0.11 0.04 0.02 0.06 -0.02 35 1 -0.00 0.00 -0.00 -0.14 -0.08 -0.23 0.07 0.04 0.12 36 1 -0.00 -0.00 -0.00 -0.21 -0.32 -0.06 0.11 0.16 0.03 37 1 -0.00 -0.00 0.00 -0.06 -0.23 0.18 0.03 0.12 -0.09 38 1 -0.00 -0.00 -0.00 -0.06 -0.07 -0.05 0.03 0.04 0.03 39 6 -0.00 0.00 0.00 -0.02 -0.04 0.03 -0.06 -0.09 0.08 40 6 0.00 0.00 -0.00 0.03 -0.00 -0.02 0.08 -0.01 -0.05 41 6 -0.00 0.00 0.00 -0.05 0.03 0.02 -0.11 0.08 0.05 42 6 -0.00 -0.00 0.00 -0.02 -0.03 0.02 -0.04 -0.07 0.05 43 6 0.00 -0.00 -0.00 0.04 -0.04 -0.01 0.10 -0.10 -0.03 44 6 0.00 0.00 -0.00 -0.01 0.04 -0.01 -0.02 0.09 -0.02 45 1 -0.00 0.00 0.00 0.04 0.03 -0.04 0.08 0.07 -0.09 46 1 -0.00 0.00 -0.00 -0.06 0.17 -0.03 -0.14 0.42 -0.06 47 1 0.00 0.00 -0.00 0.10 0.17 -0.14 0.23 0.41 -0.33 48 1 0.00 -0.00 -0.00 0.15 -0.01 -0.11 0.34 -0.02 -0.25 49 1 0.00 -0.00 0.00 0.00 0.07 -0.03 0.00 0.17 -0.07 50 6 -0.00 0.00 0.00 0.06 -0.08 0.02 -0.02 0.03 -0.00 51 6 0.00 -0.00 -0.00 0.01 0.07 0.02 -0.00 -0.02 -0.01 52 6 -0.00 -0.00 -0.00 -0.06 -0.07 -0.06 0.02 0.02 0.02 53 6 0.00 0.00 0.00 0.04 -0.05 0.01 -0.01 0.02 -0.00 54 6 -0.00 0.00 -0.00 0.07 0.05 0.06 -0.02 -0.02 -0.02 55 6 -0.00 -0.00 -0.00 -0.06 0.01 -0.03 0.02 -0.00 0.01 56 1 -0.00 -0.00 0.01 -0.04 0.11 -0.01 0.01 -0.03 0.00 57 1 0.00 0.00 0.00 -0.27 0.01 -0.18 0.09 -0.00 0.06 58 1 0.00 0.00 0.00 -0.24 0.34 -0.09 0.08 -0.11 0.03 59 1 0.00 0.01 0.00 0.04 0.31 0.09 -0.01 -0.10 -0.03 60 1 0.01 0.00 0.01 -0.10 0.06 -0.06 0.03 -0.02 0.02 130 131 132 A A A Frequencies -- 1483.4738 1496.7020 1517.4999 Red. masses -- 2.1357 2.2104 1.0411 Frc consts -- 2.7692 2.9173 1.4125 IR Inten -- 16.3498 8.9277 4.4113 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 8 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 3 6 -0.00 0.00 -0.00 0.03 -0.02 -0.01 -0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.00 5 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 7 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 8 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 0.00 0.01 9 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 0.00 0.03 10 1 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.12 0.41 -0.24 11 1 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.21 -0.41 0.19 12 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.54 -0.04 -0.46 13 1 0.00 0.00 0.01 0.00 -0.01 -0.00 -0.02 -0.03 -0.02 14 1 0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 0.02 0.02 15 1 0.00 -0.00 -0.00 -0.00 -0.03 0.02 -0.00 0.00 -0.00 16 6 -0.00 0.00 0.00 -0.08 0.09 0.10 -0.00 0.00 0.00 17 6 -0.00 -0.00 -0.00 -0.04 -0.08 -0.05 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.13 0.06 0.03 0.00 0.00 0.00 19 6 -0.00 0.00 0.00 -0.06 0.08 0.08 0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 -0.12 -0.07 -0.03 0.00 0.00 0.00 21 6 0.00 0.00 -0.00 0.11 0.01 -0.01 -0.00 -0.00 -0.00 22 1 -0.00 -0.00 -0.00 -0.03 -0.20 -0.15 -0.00 -0.00 -0.00 23 1 0.01 -0.00 -0.00 0.37 -0.05 -0.11 -0.00 0.00 0.00 24 1 0.01 -0.01 -0.01 0.28 -0.41 -0.39 -0.00 0.00 0.00 25 1 -0.00 -0.01 -0.00 -0.15 -0.33 -0.24 -0.00 -0.00 0.00 26 1 0.00 -0.00 -0.00 0.16 -0.08 -0.09 -0.00 0.00 -0.00 27 1 0.01 -0.01 -0.00 -0.19 -0.02 0.02 0.00 -0.00 -0.00 28 6 -0.06 -0.09 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 29 6 0.02 0.06 -0.04 -0.00 -0.00 0.00 0.00 0.00 0.00 30 6 0.02 -0.04 0.10 -0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.04 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 32 6 -0.03 0.03 -0.11 0.00 -0.00 0.00 0.00 0.00 0.00 33 6 0.04 0.02 0.07 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 34 1 0.06 0.14 -0.06 -0.00 -0.01 0.00 0.00 -0.00 -0.00 35 1 0.16 0.09 0.26 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 36 1 0.25 0.37 0.08 -0.01 -0.01 -0.00 0.00 0.00 -0.00 37 1 0.07 0.26 -0.20 -0.00 -0.01 0.01 -0.00 0.00 -0.00 38 1 0.08 0.08 0.07 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 39 6 0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 40 6 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 41 6 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 42 6 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 43 6 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 44 6 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 45 1 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 46 1 0.01 -0.04 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 47 1 -0.02 -0.04 0.03 -0.01 -0.01 0.01 -0.00 -0.00 0.00 48 1 -0.03 0.00 0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.00 49 1 0.00 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 50 6 0.06 -0.09 0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 51 6 0.01 0.07 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 52 6 -0.06 -0.07 -0.06 0.00 0.00 0.00 0.00 -0.00 0.00 53 6 0.04 -0.06 0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 54 6 0.07 0.05 0.06 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 55 6 -0.06 0.01 -0.04 0.00 0.00 0.00 0.00 -0.00 -0.00 56 1 -0.04 0.12 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 57 1 -0.27 0.02 -0.18 0.00 -0.00 0.00 0.01 0.00 0.00 58 1 -0.24 0.34 -0.10 0.00 -0.01 0.00 0.00 -0.00 0.00 59 1 0.03 0.30 0.09 -0.00 -0.01 -0.00 0.00 0.00 0.00 60 1 -0.12 0.06 -0.06 -0.00 -0.00 -0.00 0.01 0.00 0.00 133 134 135 A A A Frequencies -- 1527.0863 1532.8069 1534.1681 Red. masses -- 1.0489 1.9909 1.9778 Frc consts -- 1.4412 2.7559 2.7427 IR Inten -- 1.1724 6.0654 6.5187 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 8 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 8 6 0.02 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 0.00 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 10 1 0.04 0.07 0.55 0.00 -0.00 0.01 -0.00 0.00 -0.01 11 1 0.54 0.05 0.11 0.00 0.00 0.00 -0.01 -0.00 -0.00 12 1 -0.14 -0.21 -0.13 -0.00 -0.00 0.00 0.00 0.00 0.00 13 1 -0.01 -0.13 -0.36 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 14 1 -0.37 -0.10 -0.07 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 15 1 -0.00 0.01 -0.00 0.00 -0.01 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 1 -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 -0.00 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 -0.01 -0.01 -0.00 26 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -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 6 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.02 -0.04 0.10 29 6 0.00 0.00 -0.00 0.01 0.00 0.01 -0.07 -0.05 -0.10 30 6 0.00 0.00 0.00 -0.00 -0.01 0.01 0.04 0.11 -0.06 31 6 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.03 0.08 32 6 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.07 -0.05 -0.10 33 6 0.00 0.00 0.00 -0.00 -0.01 0.01 0.04 0.11 -0.06 34 1 0.00 -0.00 0.00 0.00 0.03 -0.04 -0.02 -0.30 0.38 35 1 0.00 -0.00 0.00 -0.01 0.00 -0.03 0.17 0.01 0.41 36 1 0.00 0.00 0.00 -0.00 0.00 -0.01 0.03 -0.02 0.10 37 1 0.00 0.00 -0.00 0.00 0.02 -0.03 -0.01 -0.26 0.34 38 1 0.00 0.00 0.00 -0.02 -0.00 -0.04 0.21 0.02 0.47 39 6 -0.00 0.00 0.00 0.07 -0.08 -0.02 0.01 -0.01 -0.00 40 6 0.00 -0.00 0.00 -0.02 0.12 -0.03 -0.00 0.01 -0.00 41 6 0.00 0.00 -0.00 -0.10 -0.02 0.08 -0.01 -0.00 0.01 42 6 -0.00 0.00 0.00 0.06 -0.05 -0.03 0.01 -0.00 -0.00 43 6 0.00 -0.00 0.00 -0.01 0.11 -0.03 -0.00 0.01 -0.00 44 6 0.00 -0.00 -0.00 -0.10 -0.01 0.08 -0.01 -0.00 0.01 45 1 -0.00 0.00 0.00 0.43 -0.15 -0.26 0.04 -0.01 -0.02 46 1 -0.00 0.00 0.00 0.22 -0.35 -0.02 0.02 -0.04 -0.00 47 1 -0.00 -0.00 0.00 0.08 -0.06 -0.03 0.01 -0.01 -0.00 48 1 -0.00 0.00 0.00 0.35 -0.14 -0.21 0.04 -0.01 -0.02 49 1 -0.00 0.00 0.00 0.22 -0.39 -0.02 0.02 -0.04 -0.00 50 6 -0.00 -0.00 -0.00 0.02 0.02 0.02 -0.00 -0.00 -0.00 51 6 0.00 0.00 0.00 -0.03 0.01 -0.02 0.00 -0.00 0.00 52 6 -0.00 0.00 -0.00 0.00 -0.03 -0.01 0.00 0.00 0.00 53 6 -0.00 -0.00 -0.00 0.01 0.02 0.01 -0.00 -0.00 -0.00 54 6 0.00 -0.00 0.00 -0.02 0.01 -0.01 0.00 -0.00 0.00 55 6 -0.00 0.00 0.00 -0.00 -0.03 -0.01 0.00 0.00 0.00 56 1 -0.00 -0.00 -0.00 0.04 0.12 0.06 -0.00 -0.02 -0.01 57 1 -0.01 -0.00 -0.01 0.08 0.03 0.06 -0.01 -0.00 -0.01 58 1 -0.00 0.00 -0.00 0.02 0.01 0.02 -0.00 -0.00 -0.00 59 1 -0.00 -0.00 -0.00 0.04 0.09 0.05 -0.00 -0.01 -0.01 60 1 -0.01 -0.00 -0.01 0.09 0.03 0.07 -0.01 -0.00 -0.01 136 137 138 A A A Frequencies -- 1535.7805 1546.5953 1547.2216 Red. masses -- 1.9337 2.2291 1.0866 Frc consts -- 2.6871 3.1415 1.5326 IR Inten -- 6.5376 10.3983 3.7767 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 2 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 0.03 0.02 0.01 -0.00 -0.00 0.00 4 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 6 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 8 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.00 -0.06 9 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.00 -0.02 10 1 0.00 -0.01 -0.01 0.00 0.00 0.03 0.02 0.06 0.35 11 1 -0.02 0.00 -0.01 0.03 0.00 0.00 0.35 0.05 0.07 12 1 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.10 -0.14 -0.09 13 1 0.00 -0.01 -0.04 0.00 0.00 0.04 0.03 0.06 0.59 14 1 -0.04 -0.01 -0.01 0.04 0.00 0.01 0.57 0.02 0.13 15 1 -0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 -0.02 0.01 16 6 -0.00 0.00 0.00 -0.12 -0.07 -0.03 0.00 0.00 0.00 17 6 -0.00 -0.00 0.00 0.11 -0.03 -0.05 -0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 0.04 0.12 0.09 -0.00 -0.00 -0.00 19 6 -0.00 0.00 0.00 -0.09 -0.06 -0.03 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 0.15 -0.01 -0.04 -0.01 0.00 0.00 21 6 0.00 -0.00 -0.00 0.01 0.09 0.07 -0.00 -0.00 -0.00 22 1 0.00 0.00 0.00 -0.27 -0.27 -0.16 0.01 0.01 0.01 23 1 0.00 -0.00 -0.00 -0.48 -0.06 0.04 0.02 0.00 -0.00 24 1 0.00 -0.00 -0.00 -0.13 -0.03 0.00 0.01 0.00 -0.00 25 1 0.00 0.00 0.00 -0.30 -0.31 -0.19 0.01 0.01 0.01 26 1 0.00 0.00 -0.00 -0.48 -0.08 0.03 0.02 0.00 -0.00 27 1 -0.00 -0.00 0.00 0.02 0.01 0.01 -0.00 -0.01 0.00 28 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 29 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 30 6 0.00 0.01 -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 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 33 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 34 1 0.00 -0.02 0.02 0.00 0.01 -0.01 -0.00 -0.00 0.00 35 1 0.01 0.00 0.02 -0.00 -0.00 -0.01 0.00 0.00 0.00 36 1 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 37 1 -0.00 -0.01 0.02 0.00 0.01 -0.01 -0.00 -0.01 0.01 38 1 0.01 0.00 0.03 -0.01 -0.00 -0.01 0.00 -0.00 0.01 39 6 -0.02 0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 40 6 0.00 -0.03 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 41 6 0.03 0.00 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 42 6 -0.02 0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 43 6 0.00 -0.03 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 44 6 0.03 0.00 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 45 1 -0.11 0.04 0.07 0.00 -0.00 -0.00 -0.00 0.00 0.00 46 1 -0.05 0.09 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 47 1 -0.02 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 48 1 -0.09 0.03 0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 49 1 -0.05 0.09 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 50 6 0.06 0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 51 6 -0.10 0.03 -0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.00 52 6 0.00 -0.12 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 53 6 0.05 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 54 6 -0.10 0.03 -0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.00 55 6 -0.00 -0.12 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 56 1 0.17 0.45 0.21 0.00 0.00 0.00 0.01 0.02 0.01 57 1 0.32 0.10 0.24 0.00 0.00 0.00 0.01 0.00 0.01 58 1 0.05 0.07 0.05 0.00 0.00 0.00 0.00 0.00 0.00 59 1 0.14 0.35 0.18 0.00 0.00 0.00 0.01 0.01 0.01 60 1 0.36 0.10 0.28 0.00 0.00 0.00 0.01 0.00 0.01 139 140 141 A A A Frequencies -- 1630.9340 1631.3308 1633.0443 Red. masses -- 5.0577 5.0517 5.0734 Frc consts -- 7.9265 7.9208 7.9715 IR Inten -- 1.4239 0.6014 0.5666 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 2 8 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 4 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 9 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 10 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 11 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 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 14 1 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 15 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 16 6 -0.00 0.00 0.00 -0.00 0.01 0.01 -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 0.01 0.01 -0.00 0.00 0.00 19 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 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 -0.01 -0.00 -0.00 -0.00 22 1 0.01 0.01 0.00 0.01 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 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 25 1 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 26 1 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -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 6 0.04 0.07 0.01 -0.08 -0.13 -0.02 -0.09 -0.13 -0.02 29 6 -0.04 -0.04 -0.04 0.07 0.07 0.07 0.07 0.07 0.08 30 6 0.04 0.07 -0.01 -0.07 -0.13 0.02 -0.07 -0.12 0.02 31 6 -0.08 -0.12 -0.02 0.13 0.20 0.04 0.13 0.20 0.04 32 6 0.05 0.06 0.03 -0.08 -0.10 -0.05 -0.08 -0.10 -0.06 33 6 -0.03 -0.07 0.03 0.05 0.12 -0.06 0.05 0.11 -0.05 34 1 -0.01 0.07 -0.11 0.01 -0.12 0.20 0.01 -0.10 0.19 35 1 -0.00 0.05 -0.07 -0.01 -0.09 0.11 0.00 -0.09 0.12 36 1 0.11 0.17 0.04 -0.20 -0.29 -0.07 -0.20 -0.29 -0.06 37 1 0.03 -0.00 0.08 -0.05 0.02 -0.15 -0.05 0.01 -0.14 38 1 0.04 -0.02 0.11 -0.06 0.04 -0.20 -0.06 0.04 -0.20 39 6 -0.06 -0.14 0.10 -0.05 -0.11 0.08 0.02 0.04 -0.02 40 6 -0.03 0.16 -0.04 -0.02 0.13 -0.04 0.01 -0.04 0.01 41 6 -0.06 -0.10 0.08 -0.06 -0.08 0.07 0.02 0.02 -0.02 42 6 0.10 0.21 -0.16 0.08 0.17 -0.13 -0.03 -0.05 0.04 43 6 -0.01 -0.17 0.07 -0.01 -0.14 0.06 0.00 0.04 -0.02 44 6 0.08 0.06 -0.08 0.07 0.04 -0.07 -0.02 -0.01 0.02 45 1 -0.17 0.12 0.08 -0.14 0.10 0.06 0.04 -0.03 -0.02 46 1 -0.16 0.12 0.07 -0.13 0.09 0.06 0.04 -0.02 -0.02 47 1 -0.18 -0.28 0.25 -0.15 -0.23 0.20 0.05 0.07 -0.06 48 1 0.04 -0.14 0.02 0.05 -0.12 0.01 -0.02 0.04 -0.00 49 1 0.15 -0.21 -0.03 0.12 -0.17 -0.03 -0.04 0.05 0.01 50 6 0.08 -0.09 0.03 -0.06 0.07 -0.02 0.11 -0.13 0.04 51 6 -0.10 0.03 -0.06 0.08 -0.02 0.05 -0.14 0.04 -0.09 52 6 0.05 -0.09 0.02 -0.04 0.07 -0.01 0.07 -0.12 0.02 53 6 -0.12 0.15 -0.05 0.09 -0.12 0.04 -0.16 0.21 -0.07 54 6 0.09 -0.06 0.05 -0.07 0.05 -0.04 0.13 -0.08 0.07 55 6 -0.02 0.09 0.01 0.02 -0.07 -0.01 -0.04 0.12 0.00 56 1 -0.09 -0.11 -0.08 0.07 0.09 0.06 -0.11 -0.14 -0.11 57 1 -0.07 -0.10 -0.07 0.05 0.08 0.05 -0.09 -0.13 -0.09 58 1 0.16 -0.24 0.06 -0.13 0.19 -0.05 0.21 -0.32 0.08 59 1 0.09 0.01 0.07 -0.07 -0.01 -0.05 0.12 0.02 0.09 60 1 0.15 0.07 0.12 -0.12 -0.05 -0.10 0.21 0.10 0.17 142 143 144 A A A Frequencies -- 1644.7158 1646.3479 1648.5962 Red. masses -- 5.6351 5.1280 5.2113 Frc consts -- 8.9812 8.1892 8.3450 IR Inten -- 1.0171 0.1171 0.8474 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 8 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 -0.01 0.02 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 6 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 9 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 10 1 0.00 -0.00 0.00 0.00 -0.00 0.01 -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 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 13 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 14 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 16 6 0.12 -0.20 -0.19 -0.00 0.01 0.00 -0.01 0.01 0.01 17 6 -0.17 0.08 0.10 0.00 -0.00 -0.00 0.01 -0.00 -0.00 18 6 0.03 -0.16 -0.14 -0.00 0.00 0.00 -0.01 0.00 0.00 19 6 -0.17 0.24 0.23 0.00 -0.01 -0.01 0.01 -0.01 -0.01 20 6 0.16 -0.11 -0.12 -0.00 0.00 0.00 -0.01 0.00 0.00 21 6 0.01 0.18 0.14 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 22 1 -0.26 -0.17 -0.08 0.01 0.01 0.00 0.01 0.00 0.00 23 1 -0.20 -0.14 -0.08 0.00 0.00 0.00 0.01 0.01 0.00 24 1 0.22 -0.33 -0.31 -0.01 0.01 0.01 -0.01 0.01 0.01 25 1 0.23 0.07 0.01 -0.01 -0.00 -0.00 -0.01 0.00 0.00 26 1 0.26 0.11 0.04 -0.01 -0.00 -0.00 -0.02 -0.00 0.00 27 1 0.13 0.02 -0.01 -0.00 0.00 0.00 -0.01 -0.00 0.00 28 6 -0.00 -0.01 0.00 0.01 -0.00 0.02 0.03 -0.04 0.13 29 6 -0.00 0.00 -0.01 -0.02 0.00 -0.05 -0.09 0.03 -0.25 30 6 -0.00 -0.01 0.01 0.00 -0.02 0.04 0.01 -0.14 0.23 31 6 0.00 0.01 -0.00 -0.01 0.00 -0.02 -0.04 0.03 -0.13 32 6 0.00 -0.00 0.01 0.02 -0.00 0.05 0.10 -0.01 0.25 33 6 0.00 0.01 -0.01 -0.00 0.02 -0.04 -0.02 0.12 -0.21 34 1 -0.00 -0.02 0.02 -0.01 -0.05 0.03 -0.08 -0.25 0.17 35 1 -0.01 -0.01 -0.01 -0.03 -0.02 -0.05 -0.18 -0.09 -0.29 36 1 -0.01 -0.01 -0.01 0.00 0.02 -0.02 -0.01 0.07 -0.14 37 1 0.00 0.02 -0.02 0.01 0.05 -0.03 0.08 0.28 -0.20 38 1 0.00 0.01 0.00 0.03 0.02 0.06 0.19 0.12 0.29 39 6 -0.01 -0.01 0.01 0.01 -0.00 -0.01 -0.04 0.03 0.02 40 6 0.00 0.00 -0.00 -0.01 0.01 0.00 0.06 -0.07 -0.02 41 6 -0.01 -0.00 0.01 0.02 -0.01 -0.01 -0.10 0.04 0.06 42 6 0.01 0.01 -0.01 -0.01 0.00 0.01 0.05 -0.03 -0.03 43 6 -0.00 -0.00 0.00 0.02 -0.02 -0.00 -0.07 0.09 0.02 44 6 0.01 0.00 -0.01 -0.02 0.01 0.01 0.09 -0.05 -0.05 45 1 -0.01 0.01 0.01 0.03 -0.00 -0.02 -0.12 0.00 0.09 46 1 -0.01 -0.00 0.00 -0.01 0.03 -0.01 0.04 -0.14 0.03 47 1 -0.01 -0.02 0.01 -0.01 0.02 -0.00 0.04 -0.06 -0.00 48 1 0.01 -0.01 -0.00 -0.03 0.01 0.02 0.13 -0.01 -0.09 49 1 0.01 -0.01 -0.00 0.00 -0.02 0.01 -0.02 0.11 -0.03 50 6 0.01 -0.00 0.00 0.07 0.10 0.07 -0.01 -0.02 -0.01 51 6 -0.01 -0.00 -0.01 -0.17 -0.11 -0.15 0.02 0.02 0.02 52 6 0.00 0.00 0.00 0.11 0.25 0.13 -0.01 -0.03 -0.02 53 6 -0.01 0.00 -0.00 -0.06 -0.13 -0.07 0.00 0.02 0.01 54 6 0.01 0.00 0.01 0.20 0.12 0.16 -0.02 -0.02 -0.02 55 6 -0.00 -0.00 -0.00 -0.13 -0.23 -0.13 0.01 0.03 0.02 56 1 -0.00 0.00 -0.00 0.04 0.40 0.11 -0.01 -0.05 -0.02 57 1 -0.01 -0.00 -0.01 -0.32 0.06 -0.20 0.04 -0.01 0.02 58 1 0.00 -0.01 -0.00 -0.15 -0.04 -0.11 0.02 -0.00 0.02 59 1 0.00 -0.01 -0.00 -0.05 -0.37 -0.12 0.01 0.05 0.02 60 1 0.01 0.00 0.01 0.25 -0.06 0.17 -0.02 0.01 -0.01 145 146 147 A A A Frequencies -- 1649.0049 1666.8760 1791.4616 Red. masses -- 5.2639 5.5598 11.4797 Frc consts -- 8.4333 9.1015 21.7068 IR Inten -- 0.4296 8.2848 216.3826 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 2 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 3 6 -0.00 0.00 0.00 0.03 0.01 0.01 0.02 0.01 0.01 4 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.00 -0.07 5 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.51 0.24 0.54 6 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.32 -0.18 -0.33 7 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.02 -0.03 8 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.02 9 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 10 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.01 11 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.00 12 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.05 0.02 13 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.11 -0.06 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.11 -0.01 15 1 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.21 0.16 -0.12 16 6 0.00 -0.00 -0.00 -0.19 -0.10 -0.05 0.00 0.00 0.00 17 6 -0.00 0.00 0.00 0.30 0.08 0.00 -0.01 0.00 0.00 18 6 0.00 -0.00 -0.00 -0.22 -0.17 -0.09 0.00 0.00 0.00 19 6 -0.00 0.00 0.00 0.13 0.05 0.02 -0.00 -0.00 -0.00 20 6 0.00 -0.00 -0.00 -0.27 -0.07 -0.00 0.00 0.00 0.00 21 6 -0.00 0.00 0.00 0.21 0.18 0.10 -0.00 -0.00 -0.00 22 1 -0.00 -0.00 0.00 -0.14 -0.29 -0.21 0.01 0.01 0.01 23 1 -0.00 -0.00 -0.00 0.31 -0.04 -0.09 -0.00 0.00 0.00 24 1 0.00 -0.00 -0.00 0.12 0.09 0.05 -0.00 -0.00 0.00 25 1 0.00 0.00 -0.00 0.11 0.26 0.20 0.00 -0.00 0.00 26 1 0.00 0.00 0.00 -0.42 0.04 0.11 0.01 -0.00 0.00 27 1 0.00 -0.00 -0.00 0.02 0.03 0.01 -0.05 -0.10 0.00 28 6 0.01 -0.02 0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.03 0.01 -0.10 0.00 -0.00 0.01 -0.00 -0.00 -0.00 30 6 0.00 -0.06 0.09 -0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.01 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 -0.00 32 6 0.04 -0.01 0.10 -0.00 -0.00 -0.00 0.00 -0.00 0.00 33 6 -0.01 0.05 -0.09 0.00 -0.00 0.00 -0.00 0.00 -0.01 34 1 -0.03 -0.10 0.07 0.00 0.00 -0.00 -0.00 -0.01 0.01 35 1 -0.07 -0.04 -0.11 0.00 0.00 0.01 -0.01 -0.00 -0.01 36 1 -0.01 0.03 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 37 1 0.03 0.11 -0.08 -0.00 -0.01 0.00 0.00 0.00 -0.01 38 1 0.08 0.05 0.12 -0.01 -0.00 -0.01 0.01 0.00 0.00 39 6 0.11 -0.07 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 40 6 -0.15 0.17 0.04 -0.00 0.00 -0.00 0.00 -0.00 -0.00 41 6 0.23 -0.09 -0.14 0.00 -0.00 -0.00 -0.00 0.00 0.00 42 6 -0.13 0.05 0.07 -0.00 0.00 -0.00 0.00 -0.00 -0.00 43 6 0.17 -0.20 -0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 44 6 -0.23 0.12 0.12 -0.00 0.00 0.00 0.00 -0.00 -0.00 45 1 0.32 -0.02 -0.23 0.00 0.00 -0.00 0.00 -0.00 0.00 46 1 -0.08 0.33 -0.08 -0.00 0.00 -0.00 0.00 -0.00 0.00 47 1 -0.08 0.16 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 48 1 -0.31 0.04 0.21 -0.00 -0.00 0.00 0.00 0.00 -0.00 49 1 0.04 -0.25 0.06 0.00 -0.01 0.00 -0.00 0.01 -0.00 50 6 -0.01 -0.01 -0.01 -0.00 0.00 0.00 0.01 -0.01 -0.00 51 6 0.03 0.02 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 52 6 -0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 53 6 0.01 0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 54 6 -0.03 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 55 6 0.02 0.03 0.02 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 56 1 -0.01 -0.06 -0.02 0.00 0.00 0.00 -0.01 -0.02 -0.00 57 1 0.04 -0.01 0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 58 1 0.02 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 59 1 0.01 0.05 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 60 1 -0.05 0.01 -0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 148 149 150 A A A Frequencies -- 3032.2628 3056.3107 3070.4217 Red. masses -- 1.0850 1.0353 1.0580 Frc consts -- 5.8778 5.6978 5.8769 IR Inten -- 31.5621 19.7022 16.2453 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 -0.01 0.01 -0.08 -0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 7 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.03 -0.05 9 6 0.00 0.00 0.00 -0.01 -0.05 -0.01 0.01 -0.00 0.01 10 1 -0.00 -0.00 0.00 0.58 0.08 -0.07 -0.05 -0.01 0.01 11 1 0.00 -0.00 -0.00 -0.14 0.13 0.52 0.02 -0.01 -0.04 12 1 0.00 -0.00 0.00 -0.29 0.35 -0.37 -0.05 0.06 -0.06 13 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.68 0.11 -0.09 14 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.20 0.19 0.65 15 1 -0.02 -0.03 -0.05 -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 1 -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 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 27 1 0.14 -0.12 0.98 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 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 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 35 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 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 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 41 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 42 6 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 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 46 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 47 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 48 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 49 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 50 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 51 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 52 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 54 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 55 6 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 1 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 59 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 60 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 151 152 153 A A A Frequencies -- 3106.6597 3126.3244 3135.0844 Red. masses -- 1.1074 1.1017 1.1053 Frc consts -- 6.2972 6.3442 6.4009 IR Inten -- 2.8031 33.4198 40.4433 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 7 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 8 6 -0.06 0.01 0.05 -0.01 -0.00 0.00 0.04 -0.00 -0.03 9 6 0.04 -0.00 -0.03 -0.06 0.03 -0.06 0.05 -0.00 -0.06 10 1 -0.35 -0.05 0.04 0.47 0.08 -0.07 -0.53 -0.08 0.05 11 1 -0.08 0.08 0.32 -0.10 0.09 0.31 -0.16 0.17 0.64 12 1 -0.02 0.03 -0.04 0.38 -0.48 0.49 0.06 -0.07 0.06 13 1 0.60 0.11 -0.06 0.16 0.03 -0.02 -0.32 -0.06 0.04 14 1 0.16 -0.17 -0.57 -0.00 0.00 0.01 -0.09 0.10 0.32 15 1 -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 1 -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 6 -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 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 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 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 40 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 41 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 42 6 -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 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 46 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 47 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 48 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 49 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 50 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 51 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 52 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 53 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 54 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 55 6 -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 1 -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 59 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 60 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 -- 3161.0933 3170.4235 3176.8077 Red. masses -- 1.0860 1.0861 1.0848 Frc consts -- 6.3939 6.4322 6.4501 IR Inten -- 9.7035 8.8439 0.6784 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.02 -0.05 -0.07 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 8 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 9 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 10 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 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 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 1 0.26 0.56 0.78 0.01 0.03 0.04 -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 -0.05 -0.04 -0.00 -0.00 -0.00 18 6 0.00 -0.00 -0.00 -0.03 0.01 0.02 -0.00 0.00 0.00 19 6 -0.00 -0.00 -0.00 0.02 0.01 0.00 -0.00 -0.00 -0.00 20 6 -0.00 0.00 0.00 -0.00 -0.01 -0.01 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 1 -0.00 0.00 0.00 0.03 -0.01 -0.01 -0.00 0.00 0.00 23 1 -0.00 -0.00 -0.00 0.01 0.13 0.10 -0.00 -0.00 -0.00 24 1 0.00 0.00 0.00 -0.21 -0.11 -0.04 0.00 0.00 0.00 25 1 -0.01 0.00 0.01 0.39 -0.16 -0.21 0.00 -0.00 -0.00 26 1 -0.00 -0.04 -0.03 0.03 0.64 0.52 0.00 0.00 0.00 27 1 0.01 -0.01 0.06 0.00 -0.00 0.01 -0.00 0.00 -0.00 28 6 -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 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 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 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 40 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 0.02 42 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.03 0.01 43 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.01 -0.03 44 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 45 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.22 -0.09 46 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.39 -0.17 0.36 47 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.43 -0.38 -0.17 48 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.48 -0.19 49 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.02 0.04 50 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 52 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 53 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 54 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 55 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 56 1 0.04 -0.02 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 57 1 -0.00 0.01 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 59 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 60 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 -- 3179.8150 3182.8360 3184.5260 Red. masses -- 1.0869 1.0854 1.0855 Frc consts -- 6.4751 6.4784 6.4857 IR Inten -- 0.9617 1.2815 0.1988 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 9 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 10 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 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 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 1 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 16 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 17 6 0.00 0.03 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 19 6 0.04 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 22 1 0.12 -0.05 -0.06 0.00 -0.00 0.00 -0.00 0.00 0.00 23 1 0.03 0.54 0.43 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 1 -0.50 -0.25 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.12 -0.05 -0.06 -0.00 0.00 0.00 -0.00 -0.00 0.00 26 1 -0.02 -0.30 -0.24 0.00 0.00 0.00 0.00 -0.00 -0.00 27 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 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 -0.01 0.00 -0.00 -0.00 0.00 30 6 0.00 0.00 0.00 0.01 0.01 0.02 0.00 0.00 0.00 31 6 -0.00 0.00 -0.00 -0.01 0.02 -0.05 -0.00 0.00 -0.00 32 6 -0.00 -0.00 0.00 -0.02 -0.05 0.02 -0.00 -0.00 0.00 33 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 34 1 -0.00 -0.00 -0.00 -0.11 -0.11 -0.11 0.00 0.00 0.00 35 1 0.00 0.00 -0.00 0.27 0.61 -0.22 0.01 0.03 -0.01 36 1 0.00 -0.00 0.00 0.11 -0.19 0.54 0.01 -0.01 0.04 37 1 -0.00 -0.00 -0.00 -0.18 -0.17 -0.19 -0.01 -0.01 -0.01 38 1 0.00 0.00 -0.00 0.04 0.09 -0.03 0.00 0.01 -0.00 39 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 40 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 41 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 6 -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 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 46 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 47 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 48 1 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 49 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 50 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 51 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 52 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 0.02 -0.02 53 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 0.03 0.03 54 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.05 -0.00 55 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 56 1 -0.00 0.00 -0.00 -0.02 0.01 -0.01 0.11 -0.06 0.06 57 1 -0.00 0.00 0.00 0.01 -0.04 -0.00 -0.11 0.54 0.05 58 1 -0.00 -0.00 -0.00 0.02 0.02 0.02 -0.39 -0.38 -0.36 59 1 0.00 -0.00 0.00 -0.02 0.01 -0.01 0.38 -0.19 0.22 60 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.09 0.01 160 161 162 A A A Frequencies -- 3186.0308 3190.7242 3194.2609 Red. masses -- 1.0887 1.0920 1.0887 Frc consts -- 6.5113 6.5504 6.5447 IR Inten -- 12.8102 32.3225 8.2615 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 7 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 11 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 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 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 0.02 0.02 -0.00 -0.00 -0.00 18 6 -0.00 0.00 0.00 -0.05 0.02 0.02 0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 0.03 0.01 0.00 -0.00 -0.00 -0.00 20 6 -0.00 -0.00 -0.00 0.00 0.04 0.03 -0.00 -0.00 -0.00 21 6 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 22 1 0.00 -0.00 -0.00 -0.12 0.05 0.06 -0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.02 -0.44 -0.35 0.00 0.01 0.01 24 1 -0.00 -0.00 -0.00 -0.29 -0.14 -0.06 0.00 0.00 0.00 25 1 0.00 -0.00 -0.00 0.54 -0.22 -0.29 -0.01 0.00 0.00 26 1 -0.00 -0.00 -0.00 -0.02 -0.27 -0.21 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 6 -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 0.01 0.02 -0.01 30 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.03 -0.03 31 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 0.03 32 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.04 0.01 33 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.01 34 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.12 -0.12 -0.12 35 1 0.00 0.01 -0.00 0.00 0.01 -0.00 0.21 0.46 -0.17 36 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.06 0.10 -0.29 37 1 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.39 0.37 0.40 38 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.11 -0.25 0.09 39 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 40 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 6 0.00 -0.06 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 42 6 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 43 6 -0.04 -0.02 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 44 6 0.00 0.03 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 45 1 -0.00 -0.35 0.14 -0.00 0.00 -0.00 -0.00 0.00 -0.00 46 1 0.42 0.18 -0.39 -0.00 -0.00 0.00 0.00 0.00 -0.00 47 1 0.08 -0.08 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 48 1 -0.00 0.64 -0.25 0.00 -0.00 0.00 0.00 0.01 -0.00 49 1 -0.06 -0.03 0.06 0.00 0.00 -0.00 -0.00 -0.00 0.00 50 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 51 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 52 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 55 6 -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 -0.05 0.03 -0.03 57 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.11 -0.01 58 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.02 59 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.10 -0.05 0.06 60 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.02 0.00 163 164 165 A A A Frequencies -- 3195.1838 3197.9601 3203.9942 Red. masses -- 1.0897 1.0920 1.0965 Frc consts -- 6.5548 6.5801 6.6317 IR Inten -- 18.8202 31.4813 44.8440 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 6 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 7 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 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 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 1 -0.01 -0.01 -0.02 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 0.01 0.01 18 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.02 0.02 19 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.05 -0.03 -0.01 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.02 21 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 22 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.17 -0.07 -0.09 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.24 0.19 24 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.61 0.31 0.13 25 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.47 -0.20 -0.25 26 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.15 -0.12 27 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 6 -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 -0.01 -0.01 -0.01 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 -0.01 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 1 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 35 1 0.04 0.10 -0.04 -0.00 -0.01 0.00 0.01 0.02 -0.01 36 1 -0.01 0.01 -0.04 -0.00 0.00 -0.00 -0.01 0.02 -0.05 37 1 0.08 0.07 0.08 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 38 1 -0.02 -0.05 0.02 0.00 0.00 -0.00 0.01 0.03 -0.01 39 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 40 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 41 6 0.00 0.00 -0.00 -0.00 -0.03 0.01 0.00 0.00 -0.00 42 6 -0.00 0.00 0.00 0.04 -0.03 -0.02 -0.00 0.00 0.00 43 6 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 44 6 0.00 0.00 -0.00 -0.00 -0.05 0.02 0.00 -0.00 0.00 45 1 -0.00 -0.00 0.00 0.00 0.63 -0.26 -0.00 0.02 -0.01 46 1 -0.00 0.00 0.00 0.04 0.01 -0.04 0.01 0.01 -0.01 47 1 0.00 -0.00 -0.00 -0.42 0.37 0.17 0.01 -0.01 -0.00 48 1 -0.00 -0.00 0.00 0.00 0.39 -0.15 -0.00 -0.01 0.00 49 1 0.00 0.00 -0.00 -0.05 -0.02 0.05 0.00 0.00 -0.00 50 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 51 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 52 6 0.05 -0.02 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 53 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 54 6 0.01 -0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 55 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 56 1 0.17 -0.08 0.09 0.00 -0.00 0.00 -0.00 0.00 -0.00 57 1 -0.13 0.64 0.06 -0.00 0.01 0.00 -0.00 0.01 0.00 58 1 0.05 0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 59 1 -0.53 0.28 -0.32 -0.00 0.00 -0.00 0.00 -0.00 0.00 60 1 0.03 -0.13 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 166 167 168 A A A Frequencies -- 3205.0033 3206.1596 3207.0960 Red. masses -- 1.0924 1.0964 1.0946 Frc consts -- 6.6113 6.6401 6.6335 IR Inten -- 24.2906 26.9598 23.1937 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 7 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 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 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 1 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.02 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 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 23 1 0.00 0.02 0.02 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 24 1 0.04 0.02 0.01 -0.02 -0.01 -0.00 -0.01 -0.01 -0.00 25 1 0.03 -0.01 -0.02 -0.02 0.01 0.01 -0.01 0.00 0.01 26 1 -0.00 -0.01 -0.01 0.00 0.01 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 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.02 0.04 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.00 30 6 -0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 31 6 -0.01 0.02 -0.05 0.00 -0.00 0.00 0.00 -0.00 0.01 32 6 0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 33 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 34 1 0.17 0.16 0.17 -0.02 -0.02 -0.02 0.02 0.01 0.02 35 1 -0.09 -0.20 0.07 0.00 0.00 -0.00 0.03 0.07 -0.02 36 1 0.13 -0.21 0.61 -0.01 0.01 -0.03 -0.02 0.03 -0.10 37 1 0.21 0.20 0.22 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 38 1 -0.20 -0.44 0.16 0.01 0.02 -0.01 0.04 0.09 -0.03 39 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 41 6 0.00 0.00 -0.00 0.00 0.02 -0.01 0.00 0.00 -0.00 42 6 -0.00 0.00 0.00 -0.03 0.03 0.01 -0.00 0.00 0.00 43 6 -0.00 -0.00 0.00 -0.04 -0.02 0.03 -0.00 -0.00 0.00 44 6 0.00 -0.00 0.00 0.00 -0.05 0.02 0.00 -0.00 0.00 45 1 0.00 0.04 -0.02 -0.00 0.53 -0.21 -0.00 0.05 -0.02 46 1 0.03 0.01 -0.02 0.39 0.17 -0.36 0.04 0.02 -0.04 47 1 0.02 -0.02 -0.01 0.38 -0.34 -0.15 0.04 -0.03 -0.01 48 1 -0.00 -0.01 0.01 -0.00 -0.24 0.09 -0.00 -0.03 0.01 49 1 0.00 0.00 -0.00 0.04 0.02 -0.04 0.00 0.00 -0.00 50 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 51 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 52 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.03 0.02 -0.02 53 6 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.04 -0.04 -0.03 54 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.03 -0.00 55 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.01 56 1 0.08 -0.04 0.04 -0.03 0.01 -0.01 0.26 -0.13 0.13 57 1 -0.00 0.01 0.00 0.01 -0.03 -0.00 -0.07 0.32 0.03 58 1 0.06 0.06 0.05 -0.05 -0.04 -0.04 0.42 0.41 0.39 59 1 0.06 -0.03 0.03 -0.04 0.02 -0.02 0.37 -0.19 0.22 60 1 -0.01 0.02 0.00 0.00 -0.01 -0.00 -0.04 0.16 0.01 169 170 171 A A A Frequencies -- 3214.1797 3216.4589 3219.2145 Red. masses -- 1.0929 1.0959 1.0935 Frc consts -- 6.6524 6.6800 6.6766 IR Inten -- 2.5618 16.9445 11.1016 Atom AN X Y Z X Y Z X Y Z 1 15 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 10 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 11 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 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 15 1 -0.00 -0.01 -0.01 0.01 0.01 0.02 -0.01 -0.02 -0.03 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 1 0.02 -0.01 -0.01 0.04 -0.02 -0.02 0.01 -0.01 -0.01 23 1 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -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 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 29 6 -0.02 -0.03 0.01 -0.02 -0.05 0.02 -0.00 -0.01 0.00 30 6 -0.01 -0.01 -0.01 -0.03 -0.02 -0.03 -0.01 -0.01 -0.01 31 6 0.00 0.00 0.00 -0.00 0.01 -0.02 -0.00 0.00 -0.01 32 6 -0.01 -0.02 0.01 0.01 0.02 -0.00 0.01 0.02 -0.01 33 6 -0.03 -0.03 -0.04 0.01 0.01 0.01 0.03 0.03 0.03 34 1 0.39 0.37 0.40 -0.13 -0.12 -0.13 -0.33 -0.32 -0.35 35 1 0.09 0.20 -0.07 -0.07 -0.17 0.06 -0.08 -0.18 0.06 36 1 -0.00 -0.00 -0.01 0.06 -0.10 0.27 0.02 -0.04 0.11 37 1 0.13 0.12 0.13 0.28 0.26 0.29 0.07 0.06 0.07 38 1 0.18 0.39 -0.14 0.25 0.55 -0.20 0.04 0.09 -0.03 39 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 40 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 42 6 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 1 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 46 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 47 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 48 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 49 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 50 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 51 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 52 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 53 6 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.01 0.01 0.01 54 6 -0.00 0.02 0.00 0.00 -0.01 -0.00 -0.00 0.02 0.00 55 6 -0.03 0.01 -0.02 0.03 -0.01 0.01 -0.05 0.02 -0.03 56 1 0.33 -0.16 0.17 -0.31 0.15 -0.16 0.58 -0.28 0.30 57 1 0.04 -0.21 -0.02 -0.03 0.16 0.01 0.05 -0.24 -0.02 58 1 -0.08 -0.08 -0.07 0.05 0.05 0.04 -0.06 -0.06 -0.06 59 1 -0.05 0.03 -0.03 0.03 -0.02 0.02 -0.04 0.02 -0.02 60 1 0.01 -0.04 -0.00 -0.00 0.02 0.00 0.01 -0.03 -0.00 172 173 174 A A A Frequencies -- 3220.9466 3230.4671 3243.5614 Red. masses -- 1.0923 1.0919 1.0910 Frc consts -- 6.6767 6.7135 6.7626 IR Inten -- 6.6295 7.2413 5.2448 Atom AN X Y Z X Y Z X Y Z 1 15 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 6 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 7 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 9 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 10 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 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 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 15 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 16 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 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 20 6 0.00 0.02 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 6 -0.07 0.03 0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 1 0.79 -0.33 -0.40 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 1 -0.01 -0.21 -0.16 0.00 0.00 0.00 -0.00 -0.00 -0.00 24 1 -0.09 -0.05 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 25 1 -0.05 0.02 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 26 1 0.00 0.02 0.01 -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 6 -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 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 35 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 37 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.02 -0.05 0.02 0.00 0.01 -0.00 0.00 0.00 -0.00 39 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 40 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.06 -0.03 0.06 41 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 42 6 -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 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 47 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.01 0.01 48 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.13 -0.05 49 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.70 0.30 -0.63 50 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 51 6 0.00 -0.00 -0.00 0.02 -0.08 -0.01 0.00 -0.00 -0.00 52 6 -0.00 0.00 -0.00 0.02 -0.01 0.01 0.00 -0.00 0.00 53 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 55 6 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 1 -0.00 0.00 0.00 0.01 -0.03 -0.00 0.00 -0.00 -0.00 58 1 0.00 0.00 0.00 -0.04 -0.04 -0.03 -0.00 -0.00 -0.00 59 1 0.00 -0.00 0.00 -0.17 0.09 -0.10 -0.00 0.00 -0.00 60 1 -0.00 0.00 0.00 -0.20 0.94 0.10 -0.00 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 15 and mass 30.97376 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 40 has atomic number 6 and mass 12.00000 Atom 41 has atomic number 6 and mass 12.00000 Atom 42 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 1 and mass 1.00783 Atom 50 has atomic number 6 and mass 12.00000 Atom 51 has atomic number 6 and mass 12.00000 Atom 52 has atomic number 6 and mass 12.00000 Atom 53 has atomic number 6 and mass 12.00000 Atom 54 has atomic number 6 and mass 12.00000 Atom 55 has atomic number 6 and mass 12.00000 Atom 56 has atomic number 1 and mass 1.00783 Atom 57 has atomic number 1 and mass 1.00783 Atom 58 has atomic number 1 and mass 1.00783 Atom 59 has atomic number 1 and mass 1.00783 Atom 60 has atomic number 1 and mass 1.00783 Molecular mass: 454.16978 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 12139.428077 15725.707747 18784.024112 X 0.999885 -0.014973 0.002467 Y 0.014977 0.999887 -0.001571 Z -0.002444 0.001608 0.999996 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00713 0.00551 0.00461 Rotational constants (GHZ): 0.14867 0.11476 0.09608 Zero-point vibrational energy 1281061.1 (Joules/Mol) 306.18095 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 24.47 39.07 45.81 51.91 53.04 (Kelvin) 61.60 73.99 80.56 88.97 97.29 105.84 131.12 152.47 166.74 180.51 205.04 230.93 280.89 298.97 312.53 322.12 329.80 346.74 365.31 380.26 389.61 404.44 453.90 498.53 546.80 577.05 583.92 590.94 597.82 606.12 630.37 656.86 665.48 716.62 743.90 779.82 783.56 873.39 907.88 909.73 911.35 912.78 964.30 988.76 1014.07 1019.89 1021.18 1025.29 1028.56 1033.00 1076.51 1088.62 1098.99 1105.22 1117.43 1128.18 1178.25 1194.37 1209.69 1237.04 1239.11 1247.63 1259.97 1299.56 1335.27 1340.34 1351.13 1370.98 1377.87 1390.70 1397.90 1411.14 1414.82 1427.46 1432.91 1436.06 1441.98 1457.63 1460.16 1462.89 1464.88 1465.85 1501.57 1511.49 1515.89 1516.04 1518.53 1526.72 1588.64 1593.20 1598.50 1600.14 1602.75 1608.45 1612.09 1620.83 1649.92 1689.00 1714.70 1717.76 1718.11 1720.44 1722.10 1743.64 1761.43 1762.89 1769.86 1792.66 1878.43 1882.30 1908.13 1910.08 1922.26 1937.28 1964.67 1965.42 1973.70 1980.00 1988.35 2016.45 2056.33 2087.24 2128.69 2129.70 2134.39 2153.42 2183.34 2197.14 2205.37 2207.33 2209.65 2225.21 2226.11 2346.55 2347.12 2349.59 2366.38 2368.73 2371.96 2372.55 2398.26 2577.51 4362.75 4397.35 4417.65 4469.79 4498.08 4510.69 4548.11 4561.53 4570.72 4575.04 4579.39 4581.82 4583.99 4590.74 4595.83 4597.16 4601.15 4609.83 4611.28 4612.95 4614.30 4624.49 4627.77 4631.73 4634.22 4647.92 4666.76 Zero-point correction= 0.487930 (Hartree/Particle) Thermal correction to Energy= 0.517584 Thermal correction to Enthalpy= 0.518529 Thermal correction to Gibbs Free Energy= 0.424408 Sum of electronic and zero-point Energies= -1687.848671 Sum of electronic and thermal Energies= -1687.819017 Sum of electronic and thermal Enthalpies= -1687.818072 Sum of electronic and thermal Free Energies= -1687.912193 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 324.789 114.652 198.093 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.229 Rotational 0.889 2.981 36.526 Vibrational 323.012 108.690 117.338 Vibration 1 0.593 1.986 6.956 Vibration 2 0.593 1.984 6.027 Vibration 3 0.594 1.983 5.711 Vibration 4 0.594 1.982 5.463 Vibration 5 0.594 1.982 5.421 Vibration 6 0.595 1.980 5.124 Vibration 7 0.596 1.977 4.762 Vibration 8 0.596 1.975 4.594 Vibration 9 0.597 1.973 4.398 Vibration 10 0.598 1.970 4.222 Vibration 11 0.599 1.966 4.056 Vibration 12 0.602 1.955 3.636 Vibration 13 0.605 1.944 3.341 Vibration 14 0.608 1.936 3.168 Vibration 15 0.610 1.928 3.015 Vibration 16 0.616 1.911 2.770 Vibration 17 0.622 1.891 2.544 Vibration 18 0.636 1.847 2.178 Vibration 19 0.641 1.829 2.063 Vibration 20 0.646 1.815 1.982 Vibration 21 0.649 1.805 1.927 Vibration 22 0.652 1.796 1.885 Vibration 23 0.658 1.778 1.796 Vibration 24 0.665 1.756 1.703 Vibration 25 0.671 1.738 1.633 Vibration 26 0.674 1.727 1.591 Vibration 27 0.681 1.709 1.527 Vibration 28 0.703 1.644 1.333 Vibration 29 0.724 1.582 1.182 Vibration 30 0.750 1.513 1.039 Vibration 31 0.767 1.468 0.959 Vibration 32 0.771 1.458 0.941 Vibration 33 0.775 1.447 0.924 Vibration 34 0.779 1.437 0.907 Vibration 35 0.784 1.424 0.888 Vibration 36 0.798 1.387 0.833 Vibration 37 0.815 1.346 0.776 Vibration 38 0.820 1.333 0.759 Vibration 39 0.854 1.254 0.663 Vibration 40 0.872 1.212 0.617 Vibration 41 0.897 1.157 0.561 Vibration 42 0.900 1.152 0.555 Vibration 43 0.966 1.017 0.438 Q Log10(Q) Ln(Q) Total Bot 0.610695-195 -195.214175 -449.497250 Total V=0 0.165207D+30 29.218029 67.276999 Vib (Bot) 0.748858-211 -211.125601 -486.134661 Vib (Bot) 1 0.121799D+02 1.085642 2.499783 Vib (Bot) 2 0.762581D+01 0.882286 2.031538 Vib (Bot) 3 0.650201D+01 0.813048 1.872111 Vib (Bot) 4 0.573615D+01 0.758621 1.746789 Vib (Bot) 5 0.561356D+01 0.749238 1.725184 Vib (Bot) 6 0.483111D+01 0.684047 1.575077 Vib (Bot) 7 0.401915D+01 0.604135 1.391071 Vib (Bot) 8 0.368959D+01 0.566978 1.305514 Vib (Bot) 9 0.333864D+01 0.523570 1.205565 Vib (Bot) 10 0.305111D+01 0.484457 1.115504 Vib (Bot) 11 0.280214D+01 0.447490 1.030385 Vib (Bot) 12 0.225558D+01 0.353258 0.813405 Vib (Bot) 13 0.193437D+01 0.286540 0.659783 Vib (Bot) 14 0.176497D+01 0.246738 0.568135 Vib (Bot) 15 0.162680D+01 0.211333 0.486612 Vib (Bot) 16 0.142586D+01 0.154077 0.354776 Vib (Bot) 17 0.125939D+01 0.100159 0.230624 Vib (Bot) 18 0.102320D+01 0.009959 0.022932 Vib (Bot) 19 0.956654D+00 -0.019245 -0.044314 Vib (Bot) 20 0.911665D+00 -0.040165 -0.092482 Vib (Bot) 21 0.882062D+00 -0.054501 -0.125493 Vib (Bot) 22 0.859543D+00 -0.065732 -0.151355 Vib (Bot) 23 0.813258D+00 -0.089772 -0.206707 Vib (Bot) 24 0.767249D+00 -0.115063 -0.264943 Vib (Bot) 25 0.733335D+00 -0.134697 -0.310152 Vib (Bot) 26 0.713394D+00 -0.146671 -0.337722 Vib (Bot) 27 0.683557D+00 -0.165225 -0.380445 Vib (Bot) 28 0.597469D+00 -0.223684 -0.515052 Vib (Bot) 29 0.533676D+00 -0.272723 -0.627967 Vib (Bot) 30 0.475731D+00 -0.322639 -0.742904 Vib (Bot) 31 0.444055D+00 -0.352563 -0.811806 Vib (Bot) 32 0.437284D+00 -0.359236 -0.827172 Vib (Bot) 33 0.430518D+00 -0.366008 -0.842765 Vib (Bot) 34 0.424036D+00 -0.372597 -0.857937 Vib (Bot) 35 0.416394D+00 -0.380495 -0.876123 Vib (Bot) 36 0.395155D+00 -0.403232 -0.928476 Vib (Bot) 37 0.373622D+00 -0.427567 -0.984510 Vib (Bot) 38 0.366958D+00 -0.435383 -1.002507 Vib (Bot) 39 0.330540D+00 -0.480775 -1.107026 Vib (Bot) 40 0.313035D+00 -0.504408 -1.161441 Vib (Bot) 41 0.291761D+00 -0.534972 -1.231819 Vib (Bot) 42 0.289652D+00 -0.538123 -1.239074 Vib (Bot) 43 0.244200D+00 -0.612254 -1.409766 Vib (V=0) 0.202583D+14 13.306604 30.639588 Vib (V=0) 1 0.126901D+02 1.103465 2.540823 Vib (V=0) 2 0.814218D+01 0.910741 2.097058 Vib (V=0) 3 0.702121D+01 0.846412 1.948935 Vib (V=0) 4 0.625790D+01 0.796429 1.833845 Vib (V=0) 5 0.613578D+01 0.787870 1.814137 Vib (V=0) 6 0.535692D+01 0.728915 1.678389 Vib (V=0) 7 0.455014D+01 0.658024 1.515157 Vib (V=0) 8 0.422331D+01 0.625653 1.440620 Vib (V=0) 9 0.387588D+01 0.588370 1.354772 Vib (V=0) 10 0.359180D+01 0.555313 1.278655 Vib (V=0) 11 0.334640D+01 0.524578 1.207886 Vib (V=0) 12 0.281033D+01 0.448757 1.033302 Vib (V=0) 13 0.249795D+01 0.397583 0.915469 Vib (V=0) 14 0.233443D+01 0.368180 0.847767 Vib (V=0) 15 0.220190D+01 0.342798 0.789320 Vib (V=0) 16 0.201099D+01 0.303409 0.698625 Vib (V=0) 17 0.185501D+01 0.268346 0.617890 Vib (V=0) 18 0.163883D+01 0.214534 0.493982 Vib (V=0) 19 0.157944D+01 0.198503 0.457069 Vib (V=0) 20 0.153978D+01 0.187458 0.431637 Vib (V=0) 21 0.151392D+01 0.180103 0.414702 Vib (V=0) 22 0.149439D+01 0.174464 0.401719 Vib (V=0) 23 0.145467D+01 0.162763 0.374777 Vib (V=0) 24 0.141579D+01 0.150999 0.347688 Vib (V=0) 25 0.138757D+01 0.142255 0.327554 Vib (V=0) 26 0.137117D+01 0.137090 0.315662 Vib (V=0) 27 0.134691D+01 0.129337 0.297810 Vib (V=0) 28 0.127908D+01 0.106899 0.246143 Vib (V=0) 29 0.123131D+01 0.090366 0.208076 Vib (V=0) 30 0.119016D+01 0.075605 0.174087 Vib (V=0) 31 0.116872D+01 0.067710 0.155908 Vib (V=0) 32 0.116424D+01 0.066043 0.152070 Vib (V=0) 33 0.115981D+01 0.064386 0.148254 Vib (V=0) 34 0.115560D+01 0.062806 0.144616 Vib (V=0) 35 0.115068D+01 0.060954 0.140353 Vib (V=0) 36 0.113730D+01 0.055874 0.128655 Vib (V=0) 37 0.112417D+01 0.050834 0.117049 Vib (V=0) 38 0.112021D+01 0.049299 0.113515 Vib (V=0) 39 0.109938D+01 0.041148 0.094747 Vib (V=0) 40 0.108991D+01 0.037390 0.086093 Vib (V=0) 41 0.107890D+01 0.032981 0.075942 Vib (V=0) 42 0.107784D+01 0.032554 0.074959 Vib (V=0) 43 0.105645D+01 0.023848 0.054912 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.380436D+09 8.580281 19.756828 Rotational 0.214360D+08 7.331144 16.880583 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 15 -0.000003009 -0.000040781 0.000002245 2 8 0.000012841 -0.000004311 0.000006853 3 6 -0.000030158 0.000003027 0.000002045 4 6 0.000020457 0.000033471 -0.000010166 5 6 -0.000014025 0.000002927 0.000011334 6 8 -0.000000108 -0.000000464 0.000001613 7 8 0.000006290 -0.000006810 -0.000006401 8 6 -0.000003586 0.000005832 0.000003544 9 6 -0.000001396 -0.000001474 -0.000000910 10 1 0.000000154 -0.000000415 -0.000000736 11 1 -0.000001224 -0.000000774 -0.000000449 12 1 -0.000000336 -0.000000813 -0.000000506 13 1 -0.000000010 -0.000001115 -0.000001050 14 1 -0.000000832 -0.000001754 -0.000000409 15 1 0.000000316 -0.000003358 0.000003528 16 6 0.000005028 -0.000004413 0.000001071 17 6 -0.000002229 0.000003200 -0.000007227 18 6 0.000001919 -0.000003949 0.000001789 19 6 0.000002528 -0.000000797 0.000001083 20 6 -0.000001844 0.000000823 -0.000000796 21 6 -0.000002528 0.000000818 0.000001118 22 1 -0.000000131 -0.000002198 -0.000003200 23 1 0.000000167 0.000001095 0.000000192 24 1 0.000000687 0.000000377 -0.000000360 25 1 0.000000316 -0.000000370 -0.000000779 26 1 0.000000900 -0.000000524 -0.000001565 27 1 0.000004974 -0.000000643 -0.000001012 28 6 -0.000000674 0.000009850 0.000006700 29 6 -0.000003115 -0.000006596 -0.000006477 30 6 -0.000001268 0.000002013 0.000009235 31 6 0.000002628 0.000000333 -0.000008557 32 6 -0.000002351 -0.000004130 0.000001180 33 6 0.000001556 0.000002942 -0.000002322 34 1 0.000005748 -0.000003459 -0.000001089 35 1 -0.000000911 0.000001092 0.000000307 36 1 -0.000003766 0.000001182 0.000000957 37 1 0.000002262 0.000000586 0.000000859 38 1 -0.000002144 0.000000112 0.000001309 39 6 -0.000014357 0.000017197 0.000008300 40 6 0.000006410 -0.000007411 -0.000007634 41 6 0.000004731 0.000002967 0.000005138 42 6 -0.000000448 -0.000001904 -0.000008445 43 6 -0.000014179 0.000003023 0.000006711 44 6 0.000022072 -0.000002829 -0.000005480 45 1 -0.000003890 0.000001285 0.000005130 46 1 0.000000278 0.000001743 0.000001168 47 1 0.000001039 0.000001438 0.000002930 48 1 -0.000001828 -0.000000698 0.000000167 49 1 0.000005035 0.000001120 0.000000498 50 6 0.000009336 0.000006881 -0.000019604 51 6 -0.000006382 -0.000009969 0.000008481 52 6 0.000006304 0.000006186 -0.000007112 53 6 -0.000008375 0.000007606 0.000002430 54 6 0.000009441 -0.000004207 0.000002412 55 6 -0.000009799 -0.000003101 0.000004395 56 1 0.000001867 -0.000001520 0.000001775 57 1 -0.000004145 -0.000001065 -0.000003372 58 1 0.000001728 -0.000001271 -0.000000945 59 1 -0.000000439 -0.000000487 0.000000592 60 1 0.000002477 0.000004488 -0.000000484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040781 RMS 0.000006991 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018078 RMS 0.000003366 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 --- 0.00159 0.00173 0.00223 0.00241 0.00276 Eigenvalues --- 0.00290 0.00380 0.00658 0.00779 0.01256 Eigenvalues --- 0.01302 0.01357 0.01663 0.01674 0.01692 Eigenvalues --- 0.01716 0.01727 0.01728 0.01734 0.01738 Eigenvalues --- 0.01748 0.01799 0.02022 0.02054 0.02083 Eigenvalues --- 0.02118 0.02137 0.02263 0.02352 0.02363 Eigenvalues --- 0.02393 0.02444 0.02449 0.02470 0.02491 Eigenvalues --- 0.02576 0.02592 0.02662 0.02687 0.02698 Eigenvalues --- 0.02741 0.02752 0.02753 0.02760 0.02792 Eigenvalues --- 0.02802 0.02817 0.02840 0.02981 0.03624 Eigenvalues --- 0.04214 0.04555 0.04667 0.04694 0.04892 Eigenvalues --- 0.05176 0.05782 0.06266 0.06374 0.06969 Eigenvalues --- 0.08200 0.09721 0.10613 0.11003 0.11040 Eigenvalues --- 0.11084 0.11094 0.11205 0.11594 0.11744 Eigenvalues --- 0.11801 0.11899 0.12006 0.12131 0.12200 Eigenvalues --- 0.12320 0.12371 0.12492 0.12535 0.12568 Eigenvalues --- 0.12580 0.12858 0.12977 0.13189 0.13222 Eigenvalues --- 0.13366 0.13725 0.14251 0.14801 0.15664 Eigenvalues --- 0.16094 0.16782 0.16920 0.17899 0.18691 Eigenvalues --- 0.19065 0.19103 0.19147 0.19206 0.19260 Eigenvalues --- 0.19384 0.19392 0.19446 0.19498 0.19626 Eigenvalues --- 0.20165 0.21053 0.21643 0.22469 0.23186 Eigenvalues --- 0.23816 0.24255 0.24537 0.25966 0.26095 Eigenvalues --- 0.26589 0.27805 0.28600 0.29373 0.29895 Eigenvalues --- 0.30560 0.30786 0.31231 0.32849 0.33350 Eigenvalues --- 0.33488 0.33990 0.34082 0.34806 0.35467 Eigenvalues --- 0.35544 0.35780 0.35847 0.35869 0.35874 Eigenvalues --- 0.35901 0.35921 0.35972 0.35986 0.36012 Eigenvalues --- 0.36090 0.36129 0.36211 0.36226 0.36370 Eigenvalues --- 0.36398 0.36512 0.36812 0.36925 0.37165 Eigenvalues --- 0.37639 0.38280 0.41008 0.41199 0.41478 Eigenvalues --- 0.41789 0.41838 0.41903 0.42088 0.42451 Eigenvalues --- 0.43960 0.46677 0.46756 0.46920 0.47097 Eigenvalues --- 0.47109 0.47184 0.47342 0.47539 0.50925 Eigenvalues --- 0.50953 0.51102 0.51443 0.85538 Angle between quadratic step and forces= 71.15 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00080603 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.16643 0.00001 0.00000 0.00008 0.00008 3.16651 R2 4.05814 -0.00000 0.00000 -0.00013 -0.00013 4.05801 R3 3.48712 -0.00000 0.00000 -0.00002 -0.00002 3.48710 R4 3.59967 0.00000 0.00000 0.00002 0.00002 3.59969 R5 3.51543 0.00001 0.00000 0.00016 0.00016 3.51559 R6 2.75931 -0.00001 0.00000 -0.00013 -0.00013 2.75919 R7 2.87211 -0.00000 0.00000 0.00002 0.00002 2.87213 R8 2.86424 0.00000 0.00000 0.00002 0.00002 2.86426 R9 2.07458 0.00000 0.00000 0.00001 0.00001 2.07459 R10 2.79129 -0.00001 0.00000 0.00000 0.00000 2.79129 R11 2.05651 -0.00000 0.00000 -0.00002 -0.00002 2.05650 R12 2.29769 0.00000 0.00000 -0.00001 -0.00001 2.29769 R13 2.59287 0.00000 0.00000 0.00002 0.00002 2.59288 R14 2.72417 -0.00000 0.00000 -0.00002 -0.00002 2.72415 R15 2.86880 0.00000 0.00000 0.00000 0.00000 2.86880 R16 2.06898 0.00000 0.00000 0.00000 0.00000 2.06899 R17 2.06936 0.00000 0.00000 0.00000 0.00000 2.06937 R18 2.06986 -0.00000 0.00000 0.00000 0.00000 2.06986 R19 2.06933 -0.00000 0.00000 -0.00000 -0.00000 2.06933 R20 2.07066 0.00000 0.00000 0.00000 0.00000 2.07066 R21 2.64798 -0.00000 0.00000 -0.00001 -0.00001 2.64798 R22 2.63997 0.00000 0.00000 -0.00000 -0.00000 2.63996 R23 2.63150 0.00000 0.00000 0.00002 0.00002 2.63152 R24 2.05623 0.00000 0.00000 0.00000 0.00000 2.05623 R25 2.64070 0.00000 0.00000 -0.00000 -0.00000 2.64069 R26 2.05423 0.00000 0.00000 0.00000 0.00000 2.05423 R27 2.63425 0.00000 0.00000 0.00001 0.00001 2.63426 R28 2.05384 -0.00000 0.00000 -0.00000 -0.00000 2.05384 R29 2.64018 -0.00000 0.00000 -0.00001 -0.00001 2.64018 R30 2.05452 -0.00000 0.00000 -0.00000 -0.00000 2.05452 R31 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R32 2.64926 0.00000 0.00000 0.00001 0.00001 2.64926 R33 2.64859 0.00000 0.00000 -0.00000 -0.00000 2.64858 R34 2.63406 -0.00000 0.00000 -0.00002 -0.00002 2.63404 R35 2.05143 0.00000 0.00000 0.00001 0.00001 2.05144 R36 2.63754 0.00001 0.00000 0.00002 0.00002 2.63756 R37 2.05295 -0.00000 0.00000 -0.00000 -0.00000 2.05295 R38 2.63695 -0.00000 0.00000 -0.00002 -0.00002 2.63693 R39 2.05351 -0.00000 0.00000 -0.00000 -0.00000 2.05351 R40 2.63991 0.00000 0.00000 0.00001 0.00001 2.63992 R41 2.05415 0.00000 0.00000 0.00000 0.00000 2.05415 R42 2.05041 -0.00000 0.00000 -0.00002 -0.00002 2.05040 R43 2.65488 -0.00001 0.00000 -0.00003 -0.00003 2.65485 R44 2.65591 -0.00001 0.00000 -0.00002 -0.00002 2.65589 R45 2.64192 0.00000 0.00000 0.00000 0.00000 2.64192 R46 2.04639 0.00000 0.00000 0.00000 0.00000 2.04639 R47 2.63445 0.00000 0.00000 0.00001 0.00001 2.63446 R48 2.05470 -0.00000 0.00000 -0.00000 -0.00000 2.05470 R49 2.63822 -0.00000 0.00000 -0.00001 -0.00001 2.63822 R50 2.05416 0.00000 0.00000 0.00000 0.00000 2.05416 R51 2.63514 0.00001 0.00000 0.00003 0.00003 2.63518 R52 2.05442 -0.00000 0.00000 -0.00000 -0.00000 2.05441 R53 2.05271 -0.00001 0.00000 -0.00000 -0.00000 2.05270 R54 2.65121 0.00000 0.00000 0.00000 0.00000 2.65121 R55 2.65846 -0.00001 0.00000 -0.00002 -0.00002 2.65844 R56 2.63946 0.00001 0.00000 0.00003 0.00003 2.63948 R57 2.04827 -0.00000 0.00000 -0.00001 -0.00001 2.04826 R58 2.63413 -0.00000 0.00000 -0.00001 -0.00001 2.63412 R59 2.05349 0.00000 0.00000 0.00000 0.00000 2.05350 R60 2.64005 0.00001 0.00000 0.00002 0.00002 2.64007 R61 2.05370 -0.00000 0.00000 -0.00000 -0.00000 2.05370 R62 2.63403 0.00000 0.00000 0.00000 0.00000 2.63403 R63 2.05367 -0.00000 0.00000 -0.00000 -0.00000 2.05367 R64 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 A1 1.25956 -0.00000 0.00000 0.00002 0.00002 1.25958 A2 2.09903 0.00000 0.00000 -0.00019 -0.00019 2.09884 A3 1.55641 -0.00001 0.00000 -0.00004 -0.00004 1.55638 A4 2.19622 0.00001 0.00000 0.00024 0.00024 2.19646 A5 1.65789 0.00000 0.00000 0.00021 0.00021 1.65810 A6 2.81432 -0.00001 0.00000 -0.00005 -0.00005 2.81427 A7 1.61562 -0.00000 0.00000 -0.00007 -0.00007 1.61555 A8 1.67770 0.00000 0.00000 -0.00000 -0.00000 1.67770 A9 1.96289 -0.00001 0.00000 -0.00002 -0.00002 1.96287 A10 1.69404 0.00001 0.00000 -0.00008 -0.00008 1.69396 A11 1.82068 -0.00000 0.00000 -0.00005 -0.00005 1.82063 A12 1.74594 0.00000 0.00000 0.00004 0.00004 1.74598 A13 1.94391 -0.00000 0.00000 0.00006 0.00006 1.94397 A14 1.85186 0.00000 0.00000 0.00007 0.00007 1.85194 A15 2.12404 -0.00001 0.00000 -0.00009 -0.00009 2.12395 A16 1.90147 -0.00000 0.00000 -0.00004 -0.00004 1.90143 A17 1.87809 0.00000 0.00000 -0.00002 -0.00002 1.87806 A18 1.45229 -0.00000 0.00000 -0.00002 -0.00002 1.45227 A19 2.03053 -0.00000 0.00000 -0.00035 -0.00035 2.03018 A20 1.92475 0.00000 0.00000 0.00030 0.00030 1.92505 A21 2.10313 -0.00001 0.00000 -0.00021 -0.00021 2.10292 A22 1.97347 0.00000 0.00000 0.00011 0.00011 1.97358 A23 1.93201 0.00000 0.00000 0.00015 0.00015 1.93216 A24 2.22600 -0.00001 0.00000 -0.00007 -0.00007 2.22594 A25 1.92555 0.00001 0.00000 0.00007 0.00007 1.92562 A26 2.12993 -0.00000 0.00000 -0.00000 -0.00000 2.12993 A27 2.01510 -0.00000 0.00000 -0.00001 -0.00001 2.01509 A28 1.87766 0.00000 0.00000 0.00001 0.00001 1.87767 A29 1.90233 -0.00000 0.00000 0.00000 0.00000 1.90233 A30 1.90217 0.00000 0.00000 0.00001 0.00001 1.90218 A31 1.95135 -0.00000 0.00000 -0.00002 -0.00002 1.95133 A32 1.95360 -0.00000 0.00000 0.00000 0.00000 1.95360 A33 1.87595 0.00000 0.00000 -0.00001 -0.00001 1.87595 A34 1.93754 0.00000 0.00000 0.00002 0.00002 1.93756 A35 1.93679 -0.00000 0.00000 -0.00001 -0.00001 1.93679 A36 1.91925 0.00000 0.00000 -0.00000 -0.00000 1.91925 A37 1.89009 -0.00000 0.00000 -0.00001 -0.00001 1.89008 A38 1.88848 -0.00000 0.00000 0.00000 0.00000 1.88848 A39 1.89027 -0.00000 0.00000 -0.00000 -0.00000 1.89027 A40 2.07529 -0.00000 0.00000 -0.00001 -0.00001 2.07529 A41 2.13081 -0.00000 0.00000 -0.00001 -0.00001 2.13080 A42 2.07484 0.00000 0.00000 0.00002 0.00002 2.07485 A43 2.10690 -0.00000 0.00000 -0.00001 -0.00001 2.10690 A44 2.08759 0.00000 0.00000 0.00001 0.00001 2.08760 A45 2.08866 0.00000 0.00000 0.00000 0.00000 2.08866 A46 2.09667 -0.00000 0.00000 -0.00000 -0.00000 2.09667 A47 2.08982 0.00000 0.00000 0.00000 0.00000 2.08982 A48 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A49 2.08481 0.00000 0.00000 0.00000 0.00000 2.08481 A50 2.09821 -0.00000 0.00000 -0.00000 -0.00000 2.09821 A51 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A52 2.10088 0.00000 0.00000 0.00000 0.00000 2.10089 A53 2.09566 0.00000 0.00000 -0.00000 -0.00000 2.09566 A54 2.08663 -0.00000 0.00000 -0.00000 -0.00000 2.08663 A55 2.10210 -0.00000 0.00000 -0.00001 -0.00001 2.10209 A56 2.08287 0.00000 0.00000 -0.00000 -0.00000 2.08287 A57 2.09816 0.00000 0.00000 0.00001 0.00001 2.09817 A58 2.04954 0.00001 0.00000 -0.00003 -0.00003 2.04952 A59 2.15221 -0.00000 0.00000 0.00006 0.00006 2.15227 A60 2.08140 -0.00000 0.00000 -0.00003 -0.00003 2.08137 A61 2.10022 0.00000 0.00000 0.00003 0.00003 2.10025 A62 2.09564 -0.00000 0.00000 -0.00003 -0.00003 2.09561 A63 2.08725 -0.00000 0.00000 -0.00000 -0.00000 2.08725 A64 2.09911 -0.00000 0.00000 -0.00001 -0.00001 2.09910 A65 2.08602 -0.00000 0.00000 0.00000 0.00000 2.08602 A66 2.09803 0.00000 0.00000 0.00001 0.00001 2.09804 A67 2.08857 -0.00000 0.00000 -0.00001 -0.00001 2.08856 A68 2.09740 0.00000 0.00000 0.00000 0.00000 2.09740 A69 2.09721 0.00000 0.00000 0.00001 0.00001 2.09722 A70 2.09952 0.00000 0.00000 0.00001 0.00001 2.09953 A71 2.09808 0.00000 0.00000 0.00001 0.00001 2.09809 A72 2.08557 -0.00000 0.00000 -0.00002 -0.00002 2.08555 A73 2.09752 0.00000 0.00000 0.00000 0.00000 2.09753 A74 2.10278 0.00000 0.00000 0.00003 0.00003 2.10281 A75 2.08277 -0.00000 0.00000 -0.00003 -0.00003 2.08274 A76 2.15471 -0.00002 0.00000 -0.00001 -0.00001 2.15470 A77 2.07441 0.00001 0.00000 -0.00004 -0.00004 2.07437 A78 2.05350 0.00001 0.00000 0.00005 0.00005 2.05355 A79 2.11269 -0.00000 0.00000 -0.00002 -0.00002 2.11267 A80 2.08571 -0.00000 0.00000 -0.00001 -0.00001 2.08570 A81 2.08476 0.00000 0.00000 0.00003 0.00003 2.08479 A82 2.10148 -0.00000 0.00000 -0.00001 -0.00001 2.10147 A83 2.08535 0.00000 0.00000 0.00003 0.00003 2.08538 A84 2.09636 -0.00000 0.00000 -0.00002 -0.00002 2.09633 A85 2.08260 0.00000 0.00000 0.00002 0.00002 2.08262 A86 2.10082 -0.00000 0.00000 -0.00003 -0.00003 2.10079 A87 2.09977 0.00000 0.00000 0.00001 0.00001 2.09978 A88 2.09659 -0.00000 0.00000 -0.00002 -0.00002 2.09657 A89 2.09749 0.00000 0.00000 0.00000 0.00000 2.09750 A90 2.08909 0.00000 0.00000 0.00001 0.00001 2.08911 A91 2.11950 -0.00000 0.00000 -0.00002 -0.00002 2.11948 A92 2.09375 0.00001 0.00000 0.00001 0.00001 2.09376 A93 2.06991 -0.00000 0.00000 0.00001 0.00001 2.06992 A94 2.10522 0.00000 0.00000 0.00001 0.00001 2.10523 A95 2.10656 -0.00001 0.00000 -0.00001 -0.00001 2.10655 A96 2.07085 0.00000 0.00000 -0.00001 -0.00001 2.07084 A97 2.10497 -0.00000 0.00000 -0.00000 -0.00000 2.10497 A98 2.09544 0.00001 0.00000 0.00004 0.00004 2.09548 A99 2.08277 -0.00000 0.00000 -0.00004 -0.00004 2.08273 A100 2.09888 0.00000 0.00000 0.00001 0.00001 2.09889 A101 2.08577 -0.00000 0.00000 -0.00002 -0.00002 2.08575 A102 2.09849 0.00000 0.00000 0.00001 0.00001 2.09850 A103 2.08766 -0.00000 0.00000 -0.00001 -0.00001 2.08765 A104 2.09827 0.00000 0.00000 0.00003 0.00003 2.09829 A105 2.09722 -0.00000 0.00000 -0.00001 -0.00001 2.09721 A106 2.09933 0.00000 0.00000 -0.00000 -0.00000 2.09933 A107 2.09724 -0.00000 0.00000 -0.00001 -0.00001 2.09723 A108 2.08647 0.00000 0.00000 0.00001 0.00001 2.08648 A109 2.10378 0.00000 0.00000 0.00001 0.00001 2.10379 A110 2.09821 -0.00000 0.00000 0.00001 0.00001 2.09822 A111 2.08113 0.00000 0.00000 -0.00002 -0.00002 2.08111 D1 0.06415 -0.00000 0.00000 0.00005 0.00005 0.06420 D2 1.55293 0.00000 0.00000 0.00038 0.00038 1.55332 D3 -3.04405 0.00000 0.00000 0.00035 0.00035 -3.04370 D4 -1.33151 0.00000 0.00000 0.00024 0.00024 -1.33127 D5 -0.06014 0.00000 0.00000 -0.00005 -0.00005 -0.06018 D6 2.04747 -0.00001 0.00000 -0.00035 -0.00035 2.04712 D7 -2.01720 -0.00000 0.00000 -0.00017 -0.00017 -2.01737 D8 -2.15842 0.00000 0.00000 0.00022 0.00022 -2.15821 D9 -0.05082 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-0.00012 -0.00012 -3.12282 D101 -3.13854 -0.00000 0.00000 -0.00002 -0.00002 -3.13857 D102 0.01438 -0.00000 0.00000 -0.00010 -0.00010 0.01428 D103 -3.13839 -0.00000 0.00000 0.00007 0.00007 -3.13832 D104 -0.01004 0.00000 0.00000 0.00016 0.00016 -0.00988 D105 -0.00468 -0.00000 0.00000 0.00004 0.00004 -0.00465 D106 3.12367 0.00000 0.00000 0.00012 0.00012 3.12379 D107 -3.14115 0.00000 0.00000 0.00001 0.00001 -3.14113 D108 -0.01577 0.00000 0.00000 0.00002 0.00002 -0.01575 D109 0.00882 0.00000 0.00000 0.00005 0.00005 0.00887 D110 3.13419 0.00000 0.00000 0.00006 0.00006 3.13426 D111 -0.00109 -0.00000 0.00000 -0.00009 -0.00009 -0.00117 D112 3.13355 -0.00000 0.00000 -0.00007 -0.00007 3.13348 D113 -3.12951 -0.00000 0.00000 -0.00017 -0.00017 -3.12968 D114 0.00513 -0.00000 0.00000 -0.00015 -0.00015 0.00498 D115 0.00275 0.00000 0.00000 0.00005 0.00005 0.00279 D116 -3.13952 0.00000 0.00000 0.00012 0.00012 -3.13941 D117 -3.13184 0.00000 0.00000 0.00003 0.00003 -3.13181 D118 0.00908 0.00000 0.00000 0.00010 0.00010 0.00917 D119 0.00141 -0.00000 0.00000 0.00004 0.00004 0.00145 D120 -3.13402 -0.00000 0.00000 0.00003 0.00003 -3.13399 D121 -3.13951 -0.00000 0.00000 -0.00003 -0.00003 -3.13953 D122 0.00826 -0.00000 0.00000 -0.00004 -0.00004 0.00822 D123 -0.00723 -0.00000 0.00000 -0.00009 -0.00009 -0.00733 D124 -3.13280 -0.00000 0.00000 -0.00010 -0.00010 -3.13290 D125 3.12823 -0.00000 0.00000 -0.00008 -0.00008 3.12815 D126 0.00267 -0.00000 0.00000 -0.00009 -0.00009 0.00258 D127 3.11038 0.00000 0.00000 0.00009 0.00009 3.11047 D128 -0.03841 0.00000 0.00000 0.00011 0.00011 -0.03829 D129 0.00533 -0.00000 0.00000 -0.00002 -0.00002 0.00531 D130 3.13972 0.00000 0.00000 0.00001 0.00001 3.13973 D131 -3.11062 -0.00000 0.00000 -0.00008 -0.00008 -3.11070 D132 0.03898 -0.00000 0.00000 -0.00008 -0.00008 0.03890 D133 -0.00383 0.00000 0.00000 0.00003 0.00003 -0.00380 D134 -3.13742 0.00000 0.00000 0.00003 0.00003 -3.13739 D135 -0.00318 -0.00000 0.00000 0.00000 0.00000 -0.00318 D136 3.13587 -0.00000 0.00000 -0.00003 -0.00003 3.13585 D137 -3.13758 -0.00000 0.00000 -0.00002 -0.00002 -3.13760 D138 0.00147 -0.00000 0.00000 -0.00005 -0.00005 0.00142 D139 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D140 3.13917 0.00000 0.00000 0.00000 0.00000 3.13917 D141 -3.13968 0.00000 0.00000 0.00004 0.00004 -3.13964 D142 0.00013 0.00000 0.00000 0.00004 0.00004 0.00017 D143 0.00213 0.00000 0.00000 0.00000 0.00000 0.00213 D144 3.13974 0.00000 0.00000 0.00002 0.00002 3.13976 D145 -3.13768 0.00000 0.00000 0.00000 0.00000 -3.13768 D146 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00005 D147 0.00016 -0.00000 0.00000 -0.00002 -0.00002 0.00014 D148 3.13385 -0.00000 0.00000 -0.00002 -0.00002 3.13383 D149 -3.13747 -0.00000 0.00000 -0.00003 -0.00003 -3.13751 D150 -0.00378 -0.00000 0.00000 -0.00003 -0.00003 -0.00381 D151 3.10957 0.00000 0.00000 0.00003 0.00003 3.10960 D152 -0.03185 0.00000 0.00000 0.00008 0.00008 -0.03177 D153 0.00374 -0.00000 0.00000 0.00006 0.00006 0.00380 D154 -3.13769 0.00000 0.00000 0.00011 0.00011 -3.13758 D155 3.14071 -0.00000 0.00000 -0.00006 -0.00006 3.14065 D156 -0.01304 -0.00000 0.00000 -0.00013 -0.00013 -0.01317 D157 -0.03667 -0.00000 0.00000 -0.00009 -0.00009 -0.03675 D158 3.09277 -0.00000 0.00000 -0.00016 -0.00016 3.09261 D159 0.02577 0.00000 0.00000 0.00002 0.00002 0.02579 D160 -3.12514 0.00000 0.00000 -0.00000 -0.00000 -3.12515 D161 -3.11599 -0.00000 0.00000 -0.00003 -0.00003 -3.11602 D162 0.01628 -0.00000 0.00000 -0.00005 -0.00005 0.01623 D163 -0.02242 -0.00000 0.00000 -0.00008 -0.00008 -0.02250 D164 3.12741 -0.00000 0.00000 -0.00003 -0.00003 3.12737 D165 3.12856 -0.00000 0.00000 -0.00005 -0.00005 3.12850 D166 -0.00480 0.00000 0.00000 -0.00000 -0.00000 -0.00481 D167 -0.01048 0.00000 0.00000 0.00005 0.00005 -0.01043 D168 -3.13332 -0.00000 0.00000 -0.00005 -0.00005 -3.13337 D169 3.12289 0.00000 0.00000 0.00000 0.00000 3.12289 D170 0.00004 -0.00000 0.00000 -0.00009 -0.00009 -0.00005 D171 0.04036 0.00000 0.00000 0.00003 0.00003 0.04039 D172 -3.08920 -0.00000 0.00000 0.00011 0.00011 -3.08909 D173 -3.11987 0.00000 0.00000 0.00013 0.00013 -3.11974 D174 0.03376 0.00000 0.00000 0.00020 0.00020 0.03397 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.005726 0.001800 NO RMS Displacement 0.000806 0.001200 YES Predicted change in Energy=-4.895817D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6756 -DE/DX = 0.0 ! ! R2 R(1,4) 2.1474 -DE/DX = 0.0 ! ! R3 R(1,28) 1.8453 -DE/DX = 0.0 ! ! R4 R(1,39) 1.9049 -DE/DX = 0.0 ! ! R5 R(1,50) 1.8604 -DE/DX = 0.0 ! ! R6 R(2,3) 1.4601 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5199 -DE/DX = 0.0 ! ! R8 R(3,16) 1.5157 -DE/DX = 0.0 ! ! R9 R(3,27) 1.0978 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4771 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0883 -DE/DX = 0.0 ! ! R12 R(5,6) 1.2159 -DE/DX = 0.0 ! ! R13 R(5,7) 1.3721 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4416 -DE/DX = 0.0 ! ! R15 R(8,9) 1.5181 -DE/DX = 0.0 ! ! R16 R(8,13) 1.0949 -DE/DX = 0.0 ! ! R17 R(8,14) 1.0951 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0953 -DE/DX = 0.0 ! ! R19 R(9,11) 1.095 -DE/DX = 0.0 ! ! R20 R(9,12) 1.0957 -DE/DX = 0.0 ! ! R21 R(16,17) 1.4012 -DE/DX = 0.0 ! ! R22 R(16,21) 1.397 -DE/DX = 0.0 ! ! R23 R(17,18) 1.3925 -DE/DX = 0.0 ! ! R24 R(17,26) 1.0881 -DE/DX = 0.0 ! ! R25 R(18,19) 1.3974 -DE/DX = 0.0 ! ! R26 R(18,25) 1.087 -DE/DX = 0.0 ! ! R27 R(19,20) 1.394 -DE/DX = 0.0 ! ! R28 R(19,24) 1.0868 -DE/DX = 0.0 ! ! R29 R(20,21) 1.3971 -DE/DX = 0.0 ! ! R30 R(20,23) 1.0872 -DE/DX = 0.0 ! ! R31 R(21,22) 1.0847 -DE/DX = 0.0 ! ! R32 R(28,29) 1.4019 -DE/DX = 0.0 ! ! R33 R(28,33) 1.4016 -DE/DX = 0.0 ! ! R34 R(29,30) 1.3939 -DE/DX = 0.0 ! ! R35 R(29,38) 1.0856 -DE/DX = 0.0 ! ! R36 R(30,31) 1.3957 -DE/DX = 0.0 ! ! R37 R(30,37) 1.0864 -DE/DX = 0.0 ! ! R38 R(31,32) 1.3954 -DE/DX = 0.0 ! ! R39 R(31,36) 1.0867 -DE/DX = 0.0 ! ! R40 R(32,33) 1.397 -DE/DX = 0.0 ! ! R41 R(32,35) 1.087 -DE/DX = 0.0 ! ! R42 R(33,34) 1.085 -DE/DX = 0.0 ! ! R43 R(39,40) 1.4049 -DE/DX = 0.0 ! ! R44 R(39,44) 1.4054 -DE/DX = 0.0 ! ! R45 R(40,41) 1.398 -DE/DX = 0.0 ! ! R46 R(40,49) 1.0829 -DE/DX = 0.0 ! ! R47 R(41,42) 1.3941 -DE/DX = 0.0 ! ! R48 R(41,48) 1.0873 -DE/DX = 0.0 ! ! R49 R(42,43) 1.3961 -DE/DX = 0.0 ! ! R50 R(42,47) 1.087 -DE/DX = 0.0 ! ! R51 R(43,44) 1.3945 -DE/DX = 0.0 ! ! R52 R(43,46) 1.0871 -DE/DX = 0.0 ! ! R53 R(44,45) 1.0862 -DE/DX = 0.0 ! ! R54 R(50,51) 1.403 -DE/DX = 0.0 ! ! R55 R(50,55) 1.4068 -DE/DX = 0.0 ! ! R56 R(51,52) 1.3968 -DE/DX = 0.0 ! ! R57 R(51,60) 1.0839 -DE/DX = 0.0 ! ! R58 R(52,53) 1.3939 -DE/DX = 0.0 ! ! R59 R(52,59) 1.0867 -DE/DX = 0.0 ! ! R60 R(53,54) 1.3971 -DE/DX = 0.0 ! ! R61 R(53,58) 1.0868 -DE/DX = 0.0 ! ! R62 R(54,55) 1.3939 -DE/DX = 0.0 ! ! R63 R(54,57) 1.0868 -DE/DX = 0.0 ! ! R64 R(55,56) 1.0853 -DE/DX = 0.0 ! ! A1 A(2,1,4) 72.1687 -DE/DX = 0.0 ! ! A2 A(2,1,28) 120.2547 -DE/DX = 0.0 ! ! A3 A(2,1,39) 89.1737 -DE/DX = 0.0 ! ! A4 A(2,1,50) 125.8479 -DE/DX = 0.0 ! ! A5 A(4,1,28) 95.002 -DE/DX = 0.0 ! ! A6 A(4,1,39) 161.2459 -DE/DX = 0.0 ! ! A7 A(4,1,50) 92.564 -DE/DX = 0.0 ! ! A8 A(28,1,39) 96.1249 -DE/DX = 0.0 ! ! A9 A(28,1,50) 112.464 -DE/DX = 0.0 ! ! A10 A(39,1,50) 97.0568 -DE/DX = 0.0 ! ! A11 A(1,2,3) 104.3142 -DE/DX = 0.0 ! ! A12 A(2,3,4) 100.0373 -DE/DX = 0.0 ! ! A13 A(2,3,16) 111.3813 -DE/DX = 0.0 ! ! A14 A(2,3,27) 106.1081 -DE/DX = 0.0 ! ! A15 A(4,3,16) 121.6933 -DE/DX = 0.0 ! ! A16 A(4,3,27) 108.9442 -DE/DX = 0.0 ! ! A17 A(16,3,27) 107.6051 -DE/DX = 0.0 ! ! A18 A(1,4,3) 83.2089 -DE/DX = 0.0 ! ! A19 A(1,4,5) 116.3205 -DE/DX = 0.0 ! ! A20 A(1,4,15) 110.2971 -DE/DX = 0.0 ! ! A21 A(3,4,5) 120.4883 -DE/DX = 0.0 ! ! A22 A(3,4,15) 113.0781 -DE/DX = 0.0 ! ! A23 A(5,4,15) 110.7046 -DE/DX = 0.0 ! ! A24 A(4,5,6) 127.5369 -DE/DX = 0.0 ! ! A25 A(4,5,7) 110.3297 -DE/DX = 0.0 ! ! A26 A(6,5,7) 122.0358 -DE/DX = 0.0 ! ! A27 A(5,7,8) 115.4562 -DE/DX = 0.0 ! ! A28 A(7,8,9) 107.5825 -DE/DX = 0.0 ! ! A29 A(7,8,13) 108.9955 -DE/DX = 0.0 ! ! A30 A(7,8,14) 108.9869 -DE/DX = 0.0 ! ! A31 A(9,8,13) 111.803 -DE/DX = 0.0 ! ! A32 A(9,8,14) 111.9331 -DE/DX = 0.0 ! ! A33 A(13,8,14) 107.4837 -DE/DX = 0.0 ! ! A34 A(8,9,10) 111.014 -DE/DX = 0.0 ! ! A35 A(8,9,11) 110.9697 -DE/DX = 0.0 ! ! A36 A(8,9,12) 109.9647 -DE/DX = 0.0 ! ! A37 A(10,9,11) 108.2937 -DE/DX = 0.0 ! ! A38 A(10,9,12) 108.2021 -DE/DX = 0.0 ! ! A39 A(11,9,12) 108.3046 -DE/DX = 0.0 ! ! A40 A(3,16,17) 118.9052 -DE/DX = 0.0 ! ! A41 A(3,16,21) 122.0859 -DE/DX = 0.0 ! ! A42 A(17,16,21) 118.8804 -DE/DX = 0.0 ! ! A43 A(16,17,18) 120.7163 -DE/DX = 0.0 ! ! A44 A(16,17,26) 119.6105 -DE/DX = 0.0 ! ! A45 A(18,17,26) 119.6714 -DE/DX = 0.0 ! ! A46 A(17,18,19) 120.1304 -DE/DX = 0.0 ! ! A47 A(17,18,25) 119.7381 -DE/DX = 0.0 ! ! A48 A(19,18,25) 120.1315 -DE/DX = 0.0 ! ! A49 A(18,19,20) 119.4509 -DE/DX = 0.0 ! ! A50 A(18,19,24) 120.2186 -DE/DX = 0.0 ! ! A51 A(20,19,24) 120.33 -DE/DX = 0.0 ! ! A52 A(19,20,21) 120.372 -DE/DX = 0.0 ! ! A53 A(19,20,23) 120.0725 -DE/DX = 0.0 ! ! A54 A(21,20,23) 119.555 -DE/DX = 0.0 ! ! A55 A(16,21,20) 120.4409 -DE/DX = 0.0 ! ! A56 A(16,21,22) 119.3396 -DE/DX = 0.0 ! ! A57 A(20,21,22) 120.2163 -DE/DX = 0.0 ! ! A58 A(1,28,29) 117.4287 -DE/DX = 0.0 ! ! A59 A(1,28,33) 123.316 -DE/DX = 0.0 ! ! A60 A(29,28,33) 119.2536 -DE/DX = 0.0 ! ! A61 A(28,29,30) 120.3357 -DE/DX = 0.0 ! ! A62 A(28,29,38) 120.0694 -DE/DX = 0.0 ! ! A63 A(30,29,38) 119.5906 -DE/DX = 0.0 ! ! A64 A(29,30,31) 120.2695 -DE/DX = 0.0 ! ! A65 A(29,30,37) 119.5204 -DE/DX = 0.0 ! ! A66 A(31,30,37) 120.209 -DE/DX = 0.0 ! ! A67 A(30,31,32) 119.6658 -DE/DX = 0.0 ! ! A68 A(30,31,36) 120.1725 -DE/DX = 0.0 ! ! A69 A(32,31,36) 120.1617 -DE/DX = 0.0 ! ! A70 A(31,32,33) 120.2943 -DE/DX = 0.0 ! ! A71 A(31,32,35) 120.2118 -DE/DX = 0.0 ! ! A72 A(33,32,35) 119.493 -DE/DX = 0.0 ! ! A73 A(28,33,32) 120.1793 -DE/DX = 0.0 ! ! A74 A(28,33,34) 120.482 -DE/DX = 0.0 ! ! A75 A(32,33,34) 119.3322 -DE/DX = 0.0 ! ! A76 A(1,39,40) 123.4554 -DE/DX = 0.0 ! ! A77 A(1,39,44) 118.8529 -DE/DX = 0.0 ! ! A78 A(40,39,44) 117.6597 -DE/DX = 0.0 ! ! A79 A(39,40,41) 121.0471 -DE/DX = 0.0 ! ! A80 A(39,40,49) 119.502 -DE/DX = 0.0 ! ! A81 A(41,40,49) 119.4496 -DE/DX = 0.0 ! ! A82 A(40,41,42) 120.4056 -DE/DX = 0.0 ! ! A83 A(40,41,48) 119.4832 -DE/DX = 0.0 ! ! A84 A(42,41,48) 120.1111 -DE/DX = 0.0 ! ! A85 A(41,42,43) 119.3253 -DE/DX = 0.0 ! ! A86 A(41,42,47) 120.3661 -DE/DX = 0.0 ! ! A87 A(43,42,47) 120.3085 -DE/DX = 0.0 ! ! A88 A(42,43,44) 120.1248 -DE/DX = 0.0 ! ! A89 A(42,43,46) 120.1778 -DE/DX = 0.0 ! ! A90 A(44,43,46) 119.697 -DE/DX = 0.0 ! ! A91 A(39,44,43) 121.437 -DE/DX = 0.0 ! ! A92 A(39,44,45) 119.9638 -DE/DX = 0.0 ! ! A93 A(43,44,45) 118.5976 -DE/DX = 0.0 ! ! A94 A(1,50,51) 120.6208 -DE/DX = 0.0 ! ! A95 A(1,50,55) 120.6966 -DE/DX = 0.0 ! ! A96 A(51,50,55) 118.6503 -DE/DX = 0.0 ! ! A97 A(50,51,52) 120.6059 -DE/DX = 0.0 ! ! A98 A(50,51,60) 120.0624 -DE/DX = 0.0 ! ! A99 A(52,51,60) 119.3317 -DE/DX = 0.0 ! ! A100 A(51,52,53) 120.2576 -DE/DX = 0.0 ! ! A101 A(51,52,59) 119.5047 -DE/DX = 0.0 ! ! A102 A(53,52,59) 120.2355 -DE/DX = 0.0 ! ! A103 A(52,53,54) 119.6136 -DE/DX = 0.0 ! ! A104 A(52,53,58) 120.2234 -DE/DX = 0.0 ! ! A105 A(54,53,58) 120.1613 -DE/DX = 0.0 ! ! A106 A(53,54,55) 120.2826 -DE/DX = 0.0 ! ! A107 A(53,54,57) 120.1623 -DE/DX = 0.0 ! ! A108 A(55,54,57) 119.5465 -DE/DX = 0.0 ! ! A109 A(50,55,54) 120.5383 -DE/DX = 0.0 ! ! A110 A(50,55,56) 120.2192 -DE/DX = 0.0 ! ! A111 A(54,55,56) 119.2388 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 3.6787 -DE/DX = 0.0 ! ! D2 D(28,1,2,3) 88.9984 -DE/DX = 0.0 ! ! D3 D(39,1,2,3) -174.3909 -DE/DX = 0.0 ! ! D4 D(50,1,2,3) -76.276 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -3.4482 -DE/DX = 0.0 ! ! D6 D(2,1,4,5) 117.2914 -DE/DX = 0.0 ! ! D7 D(2,1,4,15) -115.5866 -DE/DX = 0.0 ! ! D8 D(28,1,4,3) -123.6561 -DE/DX = 0.0 ! ! D9 D(28,1,4,5) -2.9165 -DE/DX = 0.0 ! ! D10 D(28,1,4,15) 124.2055 -DE/DX = 0.0 ! ! D11 D(39,1,4,3) 2.5653 -DE/DX = 0.0 ! ! D12 D(39,1,4,5) 123.3049 -DE/DX = 0.0 ! ! D13 D(39,1,4,15) -109.5731 -DE/DX = 0.0 ! ! D14 D(50,1,4,3) 123.522 -DE/DX = 0.0 ! ! D15 D(50,1,4,5) -115.7384 -DE/DX = 0.0 ! ! D16 D(50,1,4,15) 11.3836 -DE/DX = 0.0 ! ! D17 D(2,1,28,29) 14.9898 -DE/DX = 0.0 ! ! D18 D(2,1,28,33) -164.5366 -DE/DX = 0.0 ! ! D19 D(4,1,28,29) 87.2434 -DE/DX = 0.0 ! ! D20 D(4,1,28,33) -92.283 -DE/DX = 0.0 ! ! D21 D(39,1,28,29) -77.6354 -DE/DX = 0.0 ! ! D22 D(39,1,28,33) 102.8382 -DE/DX = 0.0 ! ! D23 D(50,1,28,29) -177.893 -DE/DX = 0.0 ! ! D24 D(50,1,28,33) 2.5806 -DE/DX = 0.0 ! ! D25 D(2,1,39,40) 17.0977 -DE/DX = 0.0 ! ! D26 D(2,1,39,44) -165.0129 -DE/DX = 0.0 ! ! D27 D(4,1,39,40) 11.3734 -DE/DX = 0.0 ! ! D28 D(4,1,39,44) -170.7372 -DE/DX = 0.0 ! ! D29 D(28,1,39,40) 137.4451 -DE/DX = 0.0 ! ! D30 D(28,1,39,44) -44.6655 -DE/DX = 0.0 ! ! D31 D(50,1,39,40) -108.9446 -DE/DX = 0.0 ! ! D32 D(50,1,39,44) 68.9448 -DE/DX = 0.0 ! ! D33 D(2,1,50,51) -64.5197 -DE/DX = 0.0 ! ! D34 D(2,1,50,55) 113.3878 -DE/DX = 0.0 ! ! D35 D(4,1,50,51) -134.289 -DE/DX = 0.0 ! ! D36 D(4,1,50,55) 43.6185 -DE/DX = 0.0 ! ! D37 D(28,1,50,51) 129.225 -DE/DX = 0.0 ! ! D38 D(28,1,50,55) -52.8674 -DE/DX = 0.0 ! ! D39 D(39,1,50,51) 29.5812 -DE/DX = 0.0 ! ! D40 D(39,1,50,55) -152.5113 -DE/DX = 0.0 ! ! D41 D(1,2,3,4) -5.0278 -DE/DX = 0.0 ! ! D42 D(1,2,3,16) -134.9892 -DE/DX = 0.0 ! ! D43 D(1,2,3,27) 108.1933 -DE/DX = 0.0 ! ! D44 D(2,3,4,1) 3.8262 -DE/DX = 0.0 ! ! D45 D(2,3,4,5) -112.7929 -DE/DX = 0.0 ! ! D46 D(2,3,4,15) 113.0336 -DE/DX = 0.0 ! ! D47 D(16,3,4,1) 126.8111 -DE/DX = 0.0 ! ! D48 D(16,3,4,5) 10.192 -DE/DX = 0.0 ! ! D49 D(16,3,4,15) -123.9815 -DE/DX = 0.0 ! ! D50 D(27,3,4,1) -107.1911 -DE/DX = 0.0 ! ! D51 D(27,3,4,5) 136.1897 -DE/DX = 0.0 ! ! D52 D(27,3,4,15) 2.0162 -DE/DX = 0.0 ! ! D53 D(2,3,16,17) -175.0944 -DE/DX = 0.0 ! ! D54 D(2,3,16,21) 0.7354 -DE/DX = 0.0 ! ! D55 D(4,3,16,17) 67.4074 -DE/DX = 0.0 ! ! D56 D(4,3,16,21) -116.7628 -DE/DX = 0.0 ! ! D57 D(27,3,16,17) -59.1924 -DE/DX = 0.0 ! ! D58 D(27,3,16,21) 116.6375 -DE/DX = 0.0 ! ! D59 D(1,4,5,6) -76.3401 -DE/DX = 0.0 ! ! D60 D(1,4,5,7) 100.0903 -DE/DX = 0.0 ! ! D61 D(3,4,5,6) 21.6011 -DE/DX = 0.0 ! ! D62 D(3,4,5,7) -161.9685 -DE/DX = 0.0 ! ! D63 D(15,4,5,6) 156.7399 -DE/DX = 0.0 ! ! D64 D(15,4,5,7) -26.8297 -DE/DX = 0.0 ! ! D65 D(4,5,7,8) -174.3733 -DE/DX = 0.0 ! ! D66 D(6,5,7,8) 2.2879 -DE/DX = 0.0 ! ! D67 D(5,7,8,9) -179.5008 -DE/DX = 0.0 ! ! D68 D(5,7,8,13) -58.092 -DE/DX = 0.0 ! ! D69 D(5,7,8,14) 58.9383 -DE/DX = 0.0 ! ! D70 D(7,8,9,10) -60.9361 -DE/DX = 0.0 ! ! D71 D(7,8,9,11) 59.5498 -DE/DX = 0.0 ! ! D72 D(7,8,9,12) 179.3566 -DE/DX = 0.0 ! ! D73 D(13,8,9,10) 179.4262 -DE/DX = 0.0 ! ! D74 D(13,8,9,11) -60.0879 -DE/DX = 0.0 ! ! D75 D(13,8,9,12) 59.7189 -DE/DX = 0.0 ! ! D76 D(14,8,9,10) 58.7683 -DE/DX = 0.0 ! ! D77 D(14,8,9,11) 179.2542 -DE/DX = 0.0 ! ! D78 D(14,8,9,12) -60.939 -DE/DX = 0.0 ! ! D79 D(3,16,17,18) 177.049 -DE/DX = 0.0 ! ! D80 D(3,16,17,26) -3.4563 -DE/DX = 0.0 ! ! D81 D(21,16,17,18) 1.0838 -DE/DX = 0.0 ! ! D82 D(21,16,17,26) -179.4215 -DE/DX = 0.0 ! ! D83 D(3,16,21,20) -176.8981 -DE/DX = 0.0 ! ! D84 D(3,16,21,22) 2.4626 -DE/DX = 0.0 ! ! D85 D(17,16,21,20) -1.0673 -DE/DX = 0.0 ! ! D86 D(17,16,21,22) 178.2935 -DE/DX = 0.0 ! ! D87 D(16,17,18,19) -0.458 -DE/DX = 0.0 ! ! D88 D(16,17,18,25) 179.5455 -DE/DX = 0.0 ! ! D89 D(26,17,18,19) -179.9523 -DE/DX = 0.0 ! ! D90 D(26,17,18,25) 0.0512 -DE/DX = 0.0 ! ! D91 D(17,18,19,20) -0.1965 -DE/DX = 0.0 ! ! D92 D(17,18,19,24) -179.9428 -DE/DX = 0.0 ! ! D93 D(25,18,19,20) 179.8 -DE/DX = 0.0 ! ! D94 D(25,18,19,24) 0.0537 -DE/DX = 0.0 ! ! D95 D(18,19,20,21) 0.2105 -DE/DX = 0.0 ! ! D96 D(18,19,20,23) -179.5311 -DE/DX = 0.0 ! ! D97 D(24,19,20,21) 179.9565 -DE/DX = 0.0 ! ! D98 D(24,19,20,23) 0.2149 -DE/DX = 0.0 ! ! D99 D(19,20,21,16) 0.4305 -DE/DX = 0.0 ! ! D100 D(19,20,21,22) -178.9246 -DE/DX = 0.0 ! ! D101 D(23,20,21,16) -179.8266 -DE/DX = 0.0 ! ! D102 D(23,20,21,22) 0.8183 -DE/DX = 0.0 ! ! D103 D(1,28,29,30) -179.8126 -DE/DX = 0.0 ! ! D104 D(1,28,29,38) -0.5661 -DE/DX = 0.0 ! ! D105 D(33,28,29,30) -0.2662 -DE/DX = 0.0 ! ! D106 D(33,28,29,38) 178.9802 -DE/DX = 0.0 ! ! D107 D(1,28,33,32) -179.9737 -DE/DX = 0.0 ! ! D108 D(1,28,33,34) -0.9022 -DE/DX = 0.0 ! ! D109 D(29,28,33,32) 0.5082 -DE/DX = 0.0 ! ! D110 D(29,28,33,34) 179.5796 -DE/DX = 0.0 ! ! D111 D(28,29,30,31) -0.0672 -DE/DX = 0.0 ! ! D112 D(28,29,30,37) 179.5351 -DE/DX = 0.0 ! ! D113 D(38,29,30,31) -179.3172 -DE/DX = 0.0 ! ! D114 D(38,29,30,37) 0.2851 -DE/DX = 0.0 ! ! D115 D(29,30,31,32) 0.1601 -DE/DX = 0.0 ! ! D116 D(29,30,31,36) -179.8748 -DE/DX = 0.0 ! ! D117 D(37,30,31,32) -179.4394 -DE/DX = 0.0 ! ! D118 D(37,30,31,36) 0.5257 -DE/DX = 0.0 ! ! D119 D(30,31,32,33) 0.0831 -DE/DX = 0.0 ! ! D120 D(30,31,32,35) -179.5641 -DE/DX = 0.0 ! ! D121 D(36,31,32,33) -179.882 -DE/DX = 0.0 ! ! D122 D(36,31,32,35) 0.4708 -DE/DX = 0.0 ! ! D123 D(31,32,33,28) -0.4197 -DE/DX = 0.0 ! ! D124 D(31,32,33,34) -179.5019 -DE/DX = 0.0 ! ! D125 D(35,32,33,28) 179.23 -DE/DX = 0.0 ! ! D126 D(35,32,33,34) 0.1478 -DE/DX = 0.0 ! ! D127 D(1,39,40,41) 178.2169 -DE/DX = 0.0 ! ! D128 D(1,39,40,49) -2.194 -DE/DX = 0.0 ! ! D129 D(44,39,40,41) 0.304 -DE/DX = 0.0 ! ! D130 D(44,39,40,49) 179.8931 -DE/DX = 0.0 ! ! D131 D(1,39,44,43) -178.2299 -DE/DX = 0.0 ! ! D132 D(1,39,44,45) 2.2288 -DE/DX = 0.0 ! ! D133 D(40,39,44,43) -0.218 -DE/DX = 0.0 ! ! D134 D(40,39,44,45) -179.7592 -DE/DX = 0.0 ! ! D135 D(39,40,41,42) -0.1821 -DE/DX = 0.0 ! ! D136 D(39,40,41,48) 179.6707 -DE/DX = 0.0 ! ! D137 D(49,40,41,42) -179.7714 -DE/DX = 0.0 ! ! D138 D(49,40,41,48) 0.0814 -DE/DX = 0.0 ! ! D139 D(40,41,42,43) -0.0364 -DE/DX = 0.0 ! ! D140 D(40,41,42,47) 179.8613 -DE/DX = 0.0 ! ! D141 D(48,41,42,43) -179.8883 -DE/DX = 0.0 ! ! D142 D(48,41,42,47) 0.0095 -DE/DX = 0.0 ! ! D143 D(41,42,43,44) 0.1223 -DE/DX = 0.0 ! ! D144 D(41,42,43,46) 179.8949 -DE/DX = 0.0 ! ! D145 D(47,42,43,44) -179.7755 -DE/DX = 0.0 ! ! D146 D(47,42,43,46) -0.0029 -DE/DX = 0.0 ! ! D147 D(42,43,44,39) 0.0079 -DE/DX = 0.0 ! ! D148 D(42,43,44,45) 179.5552 -DE/DX = 0.0 ! ! D149 D(46,43,44,39) -179.7658 -DE/DX = 0.0 ! ! D150 D(46,43,44,45) -0.2185 -DE/DX = 0.0 ! ! D151 D(1,50,51,52) 178.1672 -DE/DX = 0.0 ! ! D152 D(1,50,51,60) -1.8203 -DE/DX = 0.0 ! ! D153 D(55,50,51,52) 0.2175 -DE/DX = 0.0 ! ! D154 D(55,50,51,60) -179.7701 -DE/DX = 0.0 ! ! D155 D(1,50,55,54) 179.946 -DE/DX = 0.0 ! ! D156 D(1,50,55,56) -0.7546 -DE/DX = 0.0 ! ! D157 D(51,50,55,54) -2.1059 -DE/DX = 0.0 ! ! D158 D(51,50,55,56) 177.1935 -DE/DX = 0.0 ! ! D159 D(50,51,52,53) 1.4776 -DE/DX = 0.0 ! ! D160 D(50,51,52,59) -179.0576 -DE/DX = 0.0 ! ! D161 D(60,51,52,53) -178.5347 -DE/DX = 0.0 ! ! D162 D(60,51,52,59) 0.93 -DE/DX = 0.0 ! ! D163 D(51,52,53,54) -1.2892 -DE/DX = 0.0 ! ! D164 D(51,52,53,58) 179.1854 -DE/DX = 0.0 ! ! D165 D(59,52,53,54) 179.25 -DE/DX = 0.0 ! ! D166 D(59,52,53,58) -0.2754 -DE/DX = 0.0 ! ! D167 D(52,53,54,55) -0.5973 -DE/DX = 0.0 ! ! D168 D(52,53,54,57) -179.5286 -DE/DX = 0.0 ! ! D169 D(58,53,54,55) 178.9284 -DE/DX = 0.0 ! ! D170 D(58,53,54,57) -0.0029 -DE/DX = 0.0 ! ! D171 D(53,54,55,50) 2.3144 -DE/DX = 0.0 ! ! D172 D(53,54,55,56) -176.9918 -DE/DX = 0.0 ! ! D173 D(57,54,55,50) -178.7477 -DE/DX = 0.0 ! ! D174 D(57,54,55,56) 1.9461 -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 0.134779D+01 0.342573D+01 0.114270D+02 x -0.322465D+00 -0.819624D+00 -0.273397D+01 y 0.698263D+00 0.177481D+01 0.592012D+01 z -0.110678D+01 -0.281316D+01 -0.938370D+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 0.324669D+03 0.481110D+02 0.535307D+02 aniso 0.832523D+02 0.123367D+02 0.137265D+02 xx 0.320261D+03 0.474577D+02 0.528038D+02 yx -0.325011D+02 -0.481617D+01 -0.535871D+01 yy 0.323965D+03 0.480066D+02 0.534145D+02 zx -0.144940D+02 -0.214779D+01 -0.238974D+01 zy -0.319512D+02 -0.473468D+01 -0.526805D+01 zz 0.329783D+03 0.488687D+02 0.543738D+02 ---------------------------------------------------------------------- Dipole orientation: 15 -0.20993735 -0.55791214 0.01567275 8 -0.09063389 -1.99983904 -2.80087146 6 2.56968482 -1.87003793 -3.52175379 6 3.59475924 -0.27192104 -1.36670279 6 4.54812422 2.30754935 -1.84494013 8 4.05187728 3.67642617 -3.62238460 8 6.03669762 3.09735165 0.12567405 6 6.88587885 5.68216630 -0.01108634 6 8.50864891 6.18464602 2.30065287 1 7.41962483 5.92771246 4.04201770 1 10.13434409 4.90554233 2.35651586 1 9.21374885 8.13113679 2.25998451 1 7.94610004 5.95067747 -1.76736836 1 5.23646760 6.92974438 -0.08363025 1 4.87936717 -1.30526751 -0.13738258 6 2.87256718 -1.07932764 -6.25797888 6 5.29774355 -1.04947012 -7.32073354 6 5.64588146 -0.44662864 -9.85848664 6 3.56604729 0.12033889 -11.38364686 6 1.14581431 0.06897926 -10.34484690 6 0.79868299 -0.53563090 -7.79837587 1 -1.08918289 -0.60655818 -7.00303481 1 -0.48706073 0.49273248 -11.51753113 1 3.83448861 0.58953673 -13.36507643 1 7.54195661 -0.41891685 -10.64840563 1 6.92737650 -1.48716498 -6.14566541 1 3.30978519 -3.79962319 -3.34056992 6 -0.72292508 2.88597267 0.20670586 6 -1.59664770 4.11248108 -1.97293590 6 -2.01617168 6.71287835 -1.95840782 6 -1.57213002 8.11903737 0.22840863 6 -0.69876832 6.90969402 2.40285697 6 -0.26630955 4.30545653 2.39567397 1 0.39797130 3.39278333 4.10738633 1 -0.36007478 7.98638591 4.11911659 1 -1.90366834 10.14559207 0.23744778 1 -2.67982778 7.63999264 -3.66563942 1 -1.92847202 3.04243652 -3.69144646 6 -3.67973545 -1.47842283 0.28174619 6 -4.81127395 -3.36592074 -1.20329276 6 -7.35210009 -4.01359020 -0.88007779 6 -8.81769146 -2.79528033 0.93873170 6 -7.72210831 -0.92072954 2.43739356 6 -5.18816633 -0.27687767 2.10788504 1 -4.38739145 1.19784876 3.29006188 1 -8.84161132 0.04850064 3.86144900 1 -10.79425888 -3.29681327 1.18615360 1 -8.18153839 -5.47474945 -2.06281067 1 -3.70184766 -4.32621140 -2.62972937 6 0.83767845 -1.93188010 3.07720149 6 -0.39363560 -4.04493272 4.10082186 6 0.43858077 -5.12001251 6.36319819 6 2.47284539 -4.06699818 7.66380081 6 3.70889205 -1.95850936 6.66563571 6 2.93056163 -0.92536566 4.37109456 1 3.97123318 0.65466162 3.57949707 1 5.30594755 -1.13282362 7.65821771 1 3.10364401 -4.88949928 9.43673083 1 -0.52209905 -6.77389347 7.11060160 1 -2.00643268 -4.85970257 3.13622410 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.134779D+01 0.342573D+01 0.114270D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.134779D+01 0.342573D+01 0.114270D+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 0.324669D+03 0.481110D+02 0.535307D+02 aniso 0.832523D+02 0.123367D+02 0.137265D+02 xx 0.324296D+03 0.480557D+02 0.534692D+02 yx 0.296018D+02 0.438653D+01 0.488067D+01 yy 0.292487D+03 0.433422D+02 0.482246D+02 zx 0.266649D+01 0.395133D+00 0.439645D+00 zy -0.194707D+02 -0.288526D+01 -0.321029D+01 zz 0.357225D+03 0.529352D+02 0.588984D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-31G(d)\C29H27O3P1\BESSELMAN\23-Jan- 2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C29H27O3P Wittig lab cis-oxaphosphetane\\0,1\P,-0.0894922074,0 .2484579214,0.1727247136\O,0.3801883681,0.1311575628,1.7768733751\C,1. 8303141752,-0.0292253824,1.7177304135\C,2.0253030738,-0.122531852,0.21 33273805\C,2.4815891395,-1.3831288934,-0.406736845\O,2.4029775354,-2.5 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THE MEEK SHALL INHERIT THE EARTH. (THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 5 hours 3 minutes 54.6 seconds. Elapsed time: 0 days 5 hours 5 minutes 1.0 seconds. File lengths (MBytes): RWF= 1980 Int= 0 D2E= 0 Chk= 28 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 23 20:07:35 2024.