Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/133847/Gau-95069.inp" -scrdir="/scratch/webmo-1704971/133847/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 95070. 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 22-Apr-2024 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------- C22H20O4 D-A product terphenyl synthesis ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 O 7 B7 6 A6 1 D5 0 O 7 B8 6 A7 1 D6 0 C 9 B9 7 A8 6 D7 0 H 10 B10 9 A9 7 D8 0 H 10 B11 9 A10 7 D9 0 H 10 B12 9 A11 7 D10 0 C 5 B13 6 A12 1 D11 0 O 14 B14 5 A13 6 D12 0 O 14 B15 5 A14 6 D13 0 C 16 B16 14 A15 5 D14 0 H 17 B17 16 A16 14 D15 0 H 17 B18 16 A17 14 D16 0 H 17 B19 16 A18 14 D17 0 H 4 B20 5 A19 6 D18 0 C 4 B21 5 A20 6 D19 0 C 22 B22 4 A21 5 D20 0 C 23 B23 22 A22 4 D21 0 C 24 B24 23 A23 22 D22 0 C 25 B25 24 A24 23 D23 0 C 22 B26 4 A25 5 D24 0 H 27 B27 22 A26 4 D25 0 H 26 B28 27 A27 22 D26 0 H 25 B29 26 A28 27 D27 0 H 24 B30 25 A29 26 D28 0 H 23 B31 22 A30 4 D29 0 H 3 B32 2 A31 1 D30 0 H 2 B33 3 A32 4 D31 0 H 1 B34 2 A33 3 D32 0 C 1 B35 2 A34 3 D33 0 C 36 B36 1 A35 2 D34 0 C 37 B37 36 A36 1 D35 0 C 38 B38 37 A37 36 D36 0 C 39 B39 38 A38 37 D37 0 C 36 B40 1 A39 2 D38 0 H 41 B41 36 A40 1 D39 0 H 40 B42 41 A41 36 D40 0 H 39 B43 40 A42 41 D41 0 H 38 B44 39 A43 40 D42 0 H 37 B45 36 A44 1 D43 0 Variables: B1 1.49679 B2 1.33233 B3 1.49854 B4 1.5375 B5 1.5373 B6 1.37427 B7 1.21427 B8 1.36391 B9 1.41409 B10 1.11537 B11 1.11636 B12 1.11629 B13 1.37466 B14 1.21455 B15 1.36383 B16 1.41401 B17 1.11541 B18 1.11642 B19 1.11618 B20 1.1171 B21 1.52407 B22 1.34668 B23 1.342 B24 1.34112 B25 1.34096 B26 1.34578 B27 1.10099 B28 1.10412 B29 1.10375 B30 1.10393 B31 1.1033 B32 1.10441 B33 1.10474 B34 1.11697 B35 1.52144 B36 1.3447 B37 1.34189 B38 1.34109 B39 1.34142 B40 1.34628 B41 1.10339 B42 1.10389 B43 1.10391 B44 1.10401 B45 1.09975 A1 122.10586 A2 122.35493 A3 116.74425 A4 116.972 A5 111.81226 A6 116.72575 A7 127.70554 A8 118.55964 A9 107.72762 A10 110.27563 A11 110.24947 A12 127.60211 A13 116.68858 A14 127.71912 A15 118.55787 A16 107.7105 A17 110.2248 A18 110.25542 A19 106.09967 A20 114.13732 A21 120.00209 A22 121.40597 A23 119.98384 A24 119.46427 A25 122.25192 A26 120.51206 A27 120.01139 A28 120.25122 A29 119.95612 A30 119.90531 A31 119.16061 A32 119.59947 A33 102.86625 A34 106.16973 A35 120.99798 A36 121.37244 A37 119.91961 A38 119.50059 A39 121.00712 A40 120.06348 A41 120.03085 A42 120.24374 A43 120.0224 A44 119.73072 D1 -0.31108 D2 -5.93198 D3 5.74517 D4 174.29056 D5 -0.78782 D6 179.37091 D7 -179.05176 D8 179.60111 D9 -62.05655 D10 61.23951 D11 177.9432 D12 -178.59392 D13 1.27428 D14 178.36454 D15 -179.01529 D16 -60.65446 D17 62.59346 D18 120.73407 D19 -118.76158 D20 -152.96348 D21 -179.2352 D22 0.11066 D23 0.08376 D24 28.21297 D25 -1.20638 D26 179.72815 D27 -179.89185 D28 -179.81178 D29 0.6407 D30 179.9363 D31 179.94781 D32 121.70634 D33 -122.1288 D34 78.20358 D35 -179.20746 D36 0.47489 D37 0.24919 D38 -99.79095 D39 -0.80624 D40 179.80674 D41 -179.76559 D42 -179.41078 D43 0.64385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4968 estimate D2E/DX2 ! ! R2 R(1,6) 1.5373 estimate D2E/DX2 ! ! R3 R(1,35) 1.117 estimate D2E/DX2 ! ! R4 R(1,36) 1.5214 estimate D2E/DX2 ! ! R5 R(2,3) 1.3323 estimate D2E/DX2 ! ! R6 R(2,34) 1.1047 estimate D2E/DX2 ! ! R7 R(3,4) 1.4985 estimate D2E/DX2 ! ! R8 R(3,33) 1.1044 estimate D2E/DX2 ! ! R9 R(4,5) 1.5375 estimate D2E/DX2 ! ! R10 R(4,21) 1.1171 estimate D2E/DX2 ! ! R11 R(4,22) 1.5241 estimate D2E/DX2 ! ! R12 R(5,6) 1.3624 estimate D2E/DX2 ! ! R13 R(5,14) 1.3747 estimate D2E/DX2 ! ! R14 R(6,7) 1.3743 estimate D2E/DX2 ! ! R15 R(7,8) 1.2143 estimate D2E/DX2 ! ! R16 R(7,9) 1.3639 estimate D2E/DX2 ! ! R17 R(9,10) 1.4141 estimate D2E/DX2 ! ! R18 R(10,11) 1.1154 estimate D2E/DX2 ! ! R19 R(10,12) 1.1164 estimate D2E/DX2 ! ! R20 R(10,13) 1.1163 estimate D2E/DX2 ! ! R21 R(14,15) 1.2145 estimate D2E/DX2 ! ! R22 R(14,16) 1.3638 estimate D2E/DX2 ! ! R23 R(16,17) 1.414 estimate D2E/DX2 ! ! R24 R(17,18) 1.1154 estimate D2E/DX2 ! ! R25 R(17,19) 1.1164 estimate D2E/DX2 ! ! R26 R(17,20) 1.1162 estimate D2E/DX2 ! ! R27 R(22,23) 1.3467 estimate D2E/DX2 ! ! R28 R(22,27) 1.3458 estimate D2E/DX2 ! ! R29 R(23,24) 1.342 estimate D2E/DX2 ! ! R30 R(23,32) 1.1033 estimate D2E/DX2 ! ! R31 R(24,25) 1.3411 estimate D2E/DX2 ! ! R32 R(24,31) 1.1039 estimate D2E/DX2 ! ! R33 R(25,26) 1.341 estimate D2E/DX2 ! ! R34 R(25,30) 1.1037 estimate D2E/DX2 ! ! R35 R(26,27) 1.3422 estimate D2E/DX2 ! ! R36 R(26,29) 1.1041 estimate D2E/DX2 ! ! R37 R(27,28) 1.101 estimate D2E/DX2 ! ! R38 R(36,37) 1.3447 estimate D2E/DX2 ! ! R39 R(36,41) 1.3463 estimate D2E/DX2 ! ! R40 R(37,38) 1.3419 estimate D2E/DX2 ! ! R41 R(37,46) 1.0998 estimate D2E/DX2 ! ! R42 R(38,39) 1.3411 estimate D2E/DX2 ! ! R43 R(38,45) 1.104 estimate D2E/DX2 ! ! R44 R(39,40) 1.3414 estimate D2E/DX2 ! ! R45 R(39,44) 1.1039 estimate D2E/DX2 ! ! R46 R(40,41) 1.3421 estimate D2E/DX2 ! ! R47 R(40,43) 1.1039 estimate D2E/DX2 ! ! R48 R(41,42) 1.1034 estimate D2E/DX2 ! ! A1 A(2,1,6) 116.972 estimate D2E/DX2 ! ! A2 A(2,1,35) 102.8663 estimate D2E/DX2 ! ! A3 A(2,1,36) 106.1697 estimate D2E/DX2 ! ! A4 A(6,1,35) 106.2217 estimate D2E/DX2 ! ! A5 A(6,1,36) 113.528 estimate D2E/DX2 ! ! A6 A(35,1,36) 110.5403 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.1059 estimate D2E/DX2 ! ! A8 A(1,2,34) 118.2942 estimate D2E/DX2 ! ! A9 A(3,2,34) 119.5995 estimate D2E/DX2 ! ! A10 A(2,3,4) 122.3549 estimate D2E/DX2 ! ! A11 A(2,3,33) 119.1606 estimate D2E/DX2 ! ! A12 A(4,3,33) 118.484 estimate D2E/DX2 ! ! A13 A(3,4,5) 116.7442 estimate D2E/DX2 ! ! A14 A(3,4,21) 102.9433 estimate D2E/DX2 ! ! A15 A(3,4,22) 106.8186 estimate D2E/DX2 ! ! A16 A(5,4,21) 106.0997 estimate D2E/DX2 ! ! A17 A(5,4,22) 114.1373 estimate D2E/DX2 ! ! A18 A(21,4,22) 109.3694 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.6484 estimate D2E/DX2 ! ! A20 A(4,5,14) 111.7472 estimate D2E/DX2 ! ! A21 A(6,5,14) 127.6021 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.6386 estimate D2E/DX2 ! ! A23 A(1,6,7) 111.8123 estimate D2E/DX2 ! ! A24 A(5,6,7) 127.5408 estimate D2E/DX2 ! ! A25 A(6,7,8) 116.7257 estimate D2E/DX2 ! ! A26 A(6,7,9) 127.7055 estimate D2E/DX2 ! ! A27 A(8,7,9) 115.5685 estimate D2E/DX2 ! ! A28 A(7,9,10) 118.5596 estimate D2E/DX2 ! ! A29 A(9,10,11) 107.7276 estimate D2E/DX2 ! ! A30 A(9,10,12) 110.2756 estimate D2E/DX2 ! ! A31 A(9,10,13) 110.2495 estimate D2E/DX2 ! ! A32 A(11,10,12) 108.5818 estimate D2E/DX2 ! ! A33 A(11,10,13) 108.61 estimate D2E/DX2 ! ! A34 A(12,10,13) 111.2958 estimate D2E/DX2 ! ! A35 A(5,14,15) 116.6886 estimate D2E/DX2 ! ! A36 A(5,14,16) 127.7191 estimate D2E/DX2 ! ! A37 A(15,14,16) 115.5922 estimate D2E/DX2 ! ! A38 A(14,16,17) 118.5579 estimate D2E/DX2 ! ! A39 A(16,17,18) 107.7105 estimate D2E/DX2 ! ! A40 A(16,17,19) 110.2248 estimate D2E/DX2 ! ! A41 A(16,17,20) 110.2554 estimate D2E/DX2 ! ! A42 A(18,17,19) 108.6293 estimate D2E/DX2 ! ! A43 A(18,17,20) 108.6402 estimate D2E/DX2 ! ! A44 A(19,17,20) 111.282 estimate D2E/DX2 ! ! A45 A(4,22,23) 120.0021 estimate D2E/DX2 ! ! A46 A(4,22,27) 122.2519 estimate D2E/DX2 ! ! A47 A(23,22,27) 117.736 estimate D2E/DX2 ! ! A48 A(22,23,24) 121.406 estimate D2E/DX2 ! ! A49 A(22,23,32) 119.9053 estimate D2E/DX2 ! ! A50 A(24,23,32) 118.6886 estimate D2E/DX2 ! ! A51 A(23,24,25) 119.9838 estimate D2E/DX2 ! ! A52 A(23,24,31) 120.0599 estimate D2E/DX2 ! ! A53 A(25,24,31) 119.9561 estimate D2E/DX2 ! ! A54 A(24,25,26) 119.4643 estimate D2E/DX2 ! ! A55 A(24,25,30) 120.2844 estimate D2E/DX2 ! ! A56 A(26,25,30) 120.2512 estimate D2E/DX2 ! ! A57 A(25,26,27) 120.0491 estimate D2E/DX2 ! ! A58 A(25,26,29) 119.9395 estimate D2E/DX2 ! ! A59 A(27,26,29) 120.0114 estimate D2E/DX2 ! ! A60 A(22,27,26) 121.3595 estimate D2E/DX2 ! ! A61 A(22,27,28) 120.5121 estimate D2E/DX2 ! ! A62 A(26,27,28) 118.1267 estimate D2E/DX2 ! ! A63 A(1,36,37) 120.998 estimate D2E/DX2 ! ! A64 A(1,36,41) 121.0071 estimate D2E/DX2 ! ! A65 A(37,36,41) 117.9657 estimate D2E/DX2 ! ! A66 A(36,37,38) 121.3724 estimate D2E/DX2 ! ! A67 A(36,37,46) 119.7307 estimate D2E/DX2 ! ! A68 A(38,37,46) 118.8967 estimate D2E/DX2 ! ! A69 A(37,38,39) 119.9196 estimate D2E/DX2 ! ! A70 A(37,38,45) 120.0571 estimate D2E/DX2 ! ! A71 A(39,38,45) 120.0224 estimate D2E/DX2 ! ! A72 A(38,39,40) 119.5006 estimate D2E/DX2 ! ! A73 A(38,39,44) 120.2538 estimate D2E/DX2 ! ! A74 A(40,39,44) 120.2437 estimate D2E/DX2 ! ! A75 A(39,40,41) 120.1078 estimate D2E/DX2 ! ! A76 A(39,40,43) 119.8608 estimate D2E/DX2 ! ! A77 A(41,40,43) 120.0309 estimate D2E/DX2 ! ! A78 A(36,41,40) 121.1232 estimate D2E/DX2 ! ! A79 A(36,41,42) 120.0635 estimate D2E/DX2 ! ! A80 A(40,41,42) 118.8133 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 5.7452 estimate D2E/DX2 ! ! D2 D(6,1,2,34) -174.5105 estimate D2E/DX2 ! ! D3 D(35,1,2,3) 121.7063 estimate D2E/DX2 ! ! D4 D(35,1,2,34) -58.5493 estimate D2E/DX2 ! ! D5 D(36,1,2,3) -122.1288 estimate D2E/DX2 ! ! D6 D(36,1,2,34) 57.6156 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -4.7324 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 174.2906 estimate D2E/DX2 ! ! D9 D(35,1,6,5) -118.8288 estimate D2E/DX2 ! ! D10 D(35,1,6,7) 60.1941 estimate D2E/DX2 ! ! D11 D(36,1,6,5) 119.4882 estimate D2E/DX2 ! ! D12 D(36,1,6,7) -61.4889 estimate D2E/DX2 ! ! D13 D(2,1,36,37) 78.2036 estimate D2E/DX2 ! ! D14 D(2,1,36,41) -99.7909 estimate D2E/DX2 ! ! D15 D(6,1,36,37) -51.6852 estimate D2E/DX2 ! ! D16 D(6,1,36,41) 130.3203 estimate D2E/DX2 ! ! D17 D(35,1,36,37) -170.9276 estimate D2E/DX2 ! ! D18 D(35,1,36,41) 11.0779 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -0.3111 estimate D2E/DX2 ! ! D20 D(1,2,3,33) 179.9363 estimate D2E/DX2 ! ! D21 D(34,2,3,4) 179.9478 estimate D2E/DX2 ! ! D22 D(34,2,3,33) 0.1952 estimate D2E/DX2 ! ! D23 D(2,3,4,5) -5.932 estimate D2E/DX2 ! ! D24 D(2,3,4,21) -121.6814 estimate D2E/DX2 ! ! D25 D(2,3,4,22) 123.1692 estimate D2E/DX2 ! ! D26 D(33,3,4,5) 173.8222 estimate D2E/DX2 ! ! D27 D(33,3,4,21) 58.0728 estimate D2E/DX2 ! ! D28 D(33,3,4,22) -57.0766 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 6.7489 estimate D2E/DX2 ! ! D30 D(3,4,5,14) -172.7406 estimate D2E/DX2 ! ! D31 D(21,4,5,6) 120.7341 estimate D2E/DX2 ! ! D32 D(21,4,5,14) -58.7554 estimate D2E/DX2 ! ! D33 D(22,4,5,6) -118.7616 estimate D2E/DX2 ! ! D34 D(22,4,5,14) 61.749 estimate D2E/DX2 ! ! D35 D(3,4,22,23) 76.449 estimate D2E/DX2 ! ! D36 D(3,4,22,27) -102.3745 estimate D2E/DX2 ! ! D37 D(5,4,22,23) -152.9635 estimate D2E/DX2 ! ! D38 D(5,4,22,27) 28.213 estimate D2E/DX2 ! ! D39 D(21,4,22,23) -34.3014 estimate D2E/DX2 ! ! D40 D(21,4,22,27) 146.875 estimate D2E/DX2 ! ! D41 D(4,5,6,1) -1.4582 estimate D2E/DX2 ! ! D42 D(4,5,6,7) 179.6858 estimate D2E/DX2 ! ! D43 D(14,5,6,1) 177.9432 estimate D2E/DX2 ! ! D44 D(14,5,6,7) -0.9128 estimate D2E/DX2 ! ! D45 D(4,5,14,15) 0.8517 estimate D2E/DX2 ! ! D46 D(4,5,14,16) -179.2801 estimate D2E/DX2 ! ! D47 D(6,5,14,15) -178.5939 estimate D2E/DX2 ! ! D48 D(6,5,14,16) 1.2743 estimate D2E/DX2 ! ! D49 D(1,6,7,8) -0.7878 estimate D2E/DX2 ! ! D50 D(1,6,7,9) 179.3709 estimate D2E/DX2 ! ! D51 D(5,6,7,8) 178.152 estimate D2E/DX2 ! ! D52 D(5,6,7,9) -1.6893 estimate D2E/DX2 ! ! D53 D(6,7,9,10) -179.0518 estimate D2E/DX2 ! ! D54 D(8,7,9,10) 1.1054 estimate D2E/DX2 ! ! D55 D(7,9,10,11) 179.6011 estimate D2E/DX2 ! ! D56 D(7,9,10,12) -62.0566 estimate D2E/DX2 ! ! D57 D(7,9,10,13) 61.2395 estimate D2E/DX2 ! ! D58 D(5,14,16,17) 178.3645 estimate D2E/DX2 ! ! D59 D(15,14,16,17) -1.766 estimate D2E/DX2 ! ! D60 D(14,16,17,18) -179.0153 estimate D2E/DX2 ! ! D61 D(14,16,17,19) -60.6545 estimate D2E/DX2 ! ! D62 D(14,16,17,20) 62.5935 estimate D2E/DX2 ! ! D63 D(4,22,23,24) -179.2352 estimate D2E/DX2 ! ! D64 D(4,22,23,32) 0.6407 estimate D2E/DX2 ! ! D65 D(27,22,23,24) -0.3593 estimate D2E/DX2 ! ! D66 D(27,22,23,32) 179.5166 estimate D2E/DX2 ! ! D67 D(4,22,27,26) 179.2744 estimate D2E/DX2 ! ! D68 D(4,22,27,28) -1.2064 estimate D2E/DX2 ! ! D69 D(23,22,27,26) 0.4254 estimate D2E/DX2 ! ! D70 D(23,22,27,28) 179.9447 estimate D2E/DX2 ! ! D71 D(22,23,24,25) 0.1107 estimate D2E/DX2 ! ! D72 D(22,23,24,31) -179.9939 estimate D2E/DX2 ! ! D73 D(32,23,24,25) -179.7667 estimate D2E/DX2 ! ! D74 D(32,23,24,31) 0.1287 estimate D2E/DX2 ! ! D75 D(23,24,25,26) 0.0838 estimate D2E/DX2 ! ! D76 D(23,24,25,30) 179.9568 estimate D2E/DX2 ! ! D77 D(31,24,25,26) -179.8118 estimate D2E/DX2 ! ! D78 D(31,24,25,30) 0.0613 estimate D2E/DX2 ! ! D79 D(24,25,26,27) -0.0187 estimate D2E/DX2 ! ! D80 D(24,25,26,29) -179.9903 estimate D2E/DX2 ! ! D81 D(30,25,26,27) -179.8919 estimate D2E/DX2 ! ! D82 D(30,25,26,29) 0.1366 estimate D2E/DX2 ! ! D83 D(25,26,27,22) -0.2434 estimate D2E/DX2 ! ! D84 D(25,26,27,28) -179.7738 estimate D2E/DX2 ! ! D85 D(29,26,27,22) 179.7282 estimate D2E/DX2 ! ! D86 D(29,26,27,28) 0.1978 estimate D2E/DX2 ! ! D87 D(1,36,37,38) -179.2075 estimate D2E/DX2 ! ! D88 D(1,36,37,46) 0.6439 estimate D2E/DX2 ! ! D89 D(41,36,37,38) -1.1536 estimate D2E/DX2 ! ! D90 D(41,36,37,46) 178.6977 estimate D2E/DX2 ! ! D91 D(1,36,41,40) 179.1928 estimate D2E/DX2 ! ! D92 D(1,36,41,42) -0.8062 estimate D2E/DX2 ! ! D93 D(37,36,41,40) 1.1391 estimate D2E/DX2 ! ! D94 D(37,36,41,42) -178.8599 estimate D2E/DX2 ! ! D95 D(36,37,38,39) 0.4749 estimate D2E/DX2 ! ! D96 D(36,37,38,45) -179.8653 estimate D2E/DX2 ! ! D97 D(46,37,38,39) -179.3776 estimate D2E/DX2 ! ! D98 D(46,37,38,45) 0.2822 estimate D2E/DX2 ! ! D99 D(37,38,39,40) 0.2492 estimate D2E/DX2 ! ! D100 D(37,38,39,44) 179.7538 estimate D2E/DX2 ! ! D101 D(45,38,39,40) -179.4108 estimate D2E/DX2 ! ! D102 D(45,38,39,44) 0.0938 estimate D2E/DX2 ! ! D103 D(38,39,40,41) -0.2609 estimate D2E/DX2 ! ! D104 D(38,39,40,43) 179.4833 estimate D2E/DX2 ! ! D105 D(44,39,40,41) -179.7656 estimate D2E/DX2 ! ! D106 D(44,39,40,43) -0.0214 estimate D2E/DX2 ! ! D107 D(39,40,41,36) -0.4495 estimate D2E/DX2 ! ! D108 D(39,40,41,42) 179.5496 estimate D2E/DX2 ! ! D109 D(43,40,41,36) 179.8067 estimate D2E/DX2 ! ! D110 D(43,40,41,42) -0.1942 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= 248 maximum allowed number of steps= 276. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.496792 3 6 0 1.128571 0.000000 2.204904 4 6 0 2.480684 -0.006873 1.558854 5 6 0 2.515768 -0.155911 0.028997 6 6 0 1.363204 -0.137151 -0.697251 7 6 0 1.230384 -0.251358 -2.060310 8 8 0 0.099052 -0.243429 -2.501306 9 8 0 2.222745 -0.376698 -2.987537 10 6 0 1.865331 -0.460591 -4.353136 11 1 0 2.806116 -0.550225 -4.945539 12 1 0 1.242550 -1.369085 -4.534923 13 1 0 1.331533 0.467014 -4.670488 14 6 0 3.799268 -0.310346 -0.438394 15 8 0 4.684694 -0.323017 0.392863 16 8 0 4.204197 -0.454877 -1.732682 17 6 0 5.588360 -0.565895 -1.999523 18 1 0 5.714754 -0.657171 -3.103985 19 1 0 6.122818 0.351367 -1.653995 20 1 0 6.002804 -1.482594 -1.516040 21 1 0 2.950294 -0.932827 1.971161 22 6 0 3.226211 1.214569 2.083301 23 6 0 3.745807 1.204216 3.325662 24 6 0 4.394305 2.269444 3.821351 25 6 0 4.533842 3.375670 3.076094 26 6 0 4.019728 3.406058 1.837973 27 6 0 3.371919 2.335388 1.352788 28 1 0 2.965749 2.393482 0.331110 29 1 0 4.130170 4.312671 1.217545 30 1 0 5.065664 4.254887 3.479090 31 1 0 4.811638 2.236685 4.842835 32 1 0 3.640066 0.306776 3.958668 33 1 0 1.071825 0.001072 3.307858 34 1 0 -0.972744 0.004340 2.020438 35 1 0 -0.572302 -0.926406 -0.248722 36 6 0 -0.777128 1.237466 -0.423695 37 6 0 -0.210244 2.456379 -0.390232 38 6 0 -0.893593 3.554670 -0.747261 39 6 0 -2.171986 3.449335 -1.138572 40 6 0 -2.757693 2.242809 -1.164160 41 6 0 -2.065264 1.150539 -0.805294 42 1 0 -2.570317 0.169770 -0.827113 43 1 0 -3.812255 2.150308 -1.477084 44 1 0 -2.740558 4.349703 -1.429581 45 1 0 -0.405984 4.544593 -0.713637 46 1 0 0.833985 2.563409 -0.062234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496792 0.000000 3 C 2.476949 1.332328 0.000000 4 C 2.929824 2.481470 1.498545 0.000000 5 C 2.520761 2.916816 2.585187 1.537500 0.000000 6 C 1.537301 2.586689 2.914853 2.521060 1.362421 7 C 2.412861 3.772267 4.273827 3.836844 2.454898 8 O 2.515075 4.006727 4.823649 4.713071 3.500088 9 O 3.742710 5.019134 5.319828 4.568696 3.038765 10 C 4.758298 6.157374 6.615349 5.961220 4.440607 11 H 5.712739 7.048451 7.365171 6.535156 4.998579 12 H 4.897331 6.308716 6.878419 6.365745 4.891036 13 H 4.878989 6.326644 6.894223 6.352151 4.886267 14 C 3.837049 4.275009 3.770406 2.412418 1.374656 15 O 4.712223 4.823833 4.004228 2.513393 2.205576 16 O 4.569942 5.320873 5.017068 3.742381 2.458391 17 C 5.962223 6.616209 6.155255 4.757332 3.704565 18 H 6.536437 7.365965 7.046223 5.711757 4.505592 19 H 6.352012 6.894912 6.321160 4.869895 4.012556 20 H 6.366327 6.878146 6.308855 4.902862 4.038149 21 H 3.668771 3.130404 2.059970 1.117104 2.136448 22 C 4.027873 3.496800 2.426944 1.524066 2.569652 23 C 5.151819 4.338891 3.091304 2.487747 3.772392 24 C 6.250042 5.464785 4.292819 3.736637 4.877827 25 C 6.435311 5.868992 4.873396 4.237814 5.082272 26 C 5.580106 5.279758 4.482706 3.754286 4.268713 27 C 4.319017 4.104219 3.348544 2.514548 2.948218 28 H 3.825449 3.985378 3.551772 2.739407 2.606369 29 H 6.094248 5.977911 5.346364 4.636352 4.897670 30 H 7.474562 6.906122 5.935344 5.341538 6.153068 31 H 7.183847 6.273007 5.052367 4.609927 5.845388 32 H 5.386580 4.405114 3.078539 2.683589 4.113446 33 H 3.477173 2.104464 1.104413 2.245876 3.586159 34 H 2.242414 1.104742 2.109401 3.484157 4.020104 35 H 1.116969 2.057323 3.125937 3.665187 3.194834 36 C 1.521436 2.413197 3.474557 4.011511 3.604108 37 C 2.496054 3.104652 3.815882 4.136138 3.798810 38 C 3.740667 4.297670 5.043819 5.421117 5.098503 39 C 4.232231 4.853924 5.828415 6.392873 6.027940 40 C 3.740365 4.440240 5.611046 6.317948 5.914970 41 C 2.497510 3.299796 4.537138 5.253041 4.836187 42 H 2.705451 3.469277 4.785784 5.588976 5.167906 43 H 4.619403 5.291601 6.526302 7.312416 6.901507 44 H 5.336129 5.915592 6.862912 7.427777 7.075095 45 H 4.618163 5.069926 5.614808 5.849181 5.584164 46 H 2.696381 3.114026 3.434787 3.456283 3.198659 6 7 8 9 10 6 C 0.000000 7 C 1.374269 0.000000 8 O 2.205446 1.214270 0.000000 9 O 2.457968 1.363907 2.182717 0.000000 10 C 3.704354 2.388302 2.568302 1.414087 0.000000 11 H 4.505616 3.301030 3.660136 2.050415 1.115371 12 H 4.032362 2.715358 2.590422 2.083270 1.116362 13 H 4.019034 2.709118 2.594048 2.082890 1.116290 14 C 2.455893 3.038628 4.236943 2.997993 4.368969 15 O 3.500741 4.237387 5.423160 4.182246 5.521977 16 O 3.040445 2.998721 4.181831 2.346684 3.512421 17 C 4.442035 4.369735 5.521619 3.512739 4.405851 18 H 4.999878 4.622069 5.663084 3.505189 4.051799 19 H 4.879337 4.946138 6.112076 4.185568 5.105960 20 H 4.899645 4.958646 6.112329 4.204421 5.119793 21 H 3.205055 4.435679 5.348628 5.042548 6.434041 22 C 3.609628 4.827192 5.737901 5.408556 6.788658 23 C 4.864143 6.120028 7.024818 6.683973 8.079091 24 C 5.949541 7.138542 8.046100 7.620939 8.981706 25 C 6.052354 7.102874 7.992036 7.495936 8.776748 26 C 5.102824 6.029406 6.893461 6.389361 7.610665 27 C 3.788277 4.788180 5.675914 5.245420 6.530304 28 H 3.166983 3.965547 4.815998 4.386271 5.594534 29 H 5.578841 6.323247 7.130064 6.581122 7.677630 30 H 7.102114 8.105589 8.981493 8.446954 9.686156 31 H 6.944014 8.165117 9.071705 8.651408 10.026061 32 H 5.201803 6.507394 7.387339 7.122198 8.533734 33 H 4.018072 5.376438 5.895121 6.410875 7.715802 34 H 3.586434 4.644530 4.653634 5.952828 6.992373 35 H 2.137822 2.643334 2.447715 3.951655 4.796379 36 C 2.558403 2.987508 2.697630 4.263573 5.030556 37 C 3.049000 3.492336 3.441114 4.548819 5.340537 38 C 4.327261 4.552058 4.299718 5.494184 6.061049 39 C 5.055217 5.110856 4.544355 6.113171 6.474633 40 C 4.781633 4.788393 4.016258 5.915343 6.233000 41 C 3.663907 3.794954 3.082834 5.047936 5.534663 42 H 3.947614 4.017891 3.177922 5.285784 5.701331 43 H 5.711916 5.615724 4.698652 6.714794 6.879204 44 H 6.124462 6.110316 5.505346 7.028547 7.273260 45 H 5.004901 5.243318 5.135755 6.024944 6.592169 46 H 2.824242 3.474529 3.790454 4.373818 5.349775 11 12 13 14 15 11 H 0.000000 12 H 1.812147 0.000000 13 H 1.812409 1.843246 0.000000 14 C 4.621498 4.943610 4.960305 0.000000 15 O 5.663851 6.101285 6.124162 1.214548 0.000000 16 O 3.505163 4.178478 4.211032 1.363832 2.183164 17 C 4.052177 5.095040 5.130452 2.388154 2.568873 18 H 3.444260 4.749211 4.788565 3.300720 3.660687 19 H 4.758953 5.922559 5.662951 2.704521 2.590872 20 H 4.780124 5.637956 5.964251 2.718650 2.593442 21 H 6.928774 6.740611 6.977925 2.629486 2.423023 22 C 7.259171 7.376385 7.054240 3.002117 2.710890 23 C 8.507282 8.641583 8.385142 4.057693 3.437333 24 C 9.345118 9.643639 9.205469 5.015458 4.308098 25 C 9.096389 9.553684 8.872688 5.145672 4.571955 26 C 7.946135 8.433771 7.630493 4.363726 4.054198 27 C 6.950958 7.274783 6.628261 3.223487 3.116401 28 H 6.044329 6.387847 5.603385 2.932162 3.215268 29 H 7.961437 8.585545 7.569041 4.921780 4.741013 30 H 9.958365 10.510454 9.731769 6.147503 5.534179 31 H 10.373102 10.662190 10.283296 5.950095 5.135215 32 H 8.984143 8.983188 8.934054 4.443010 3.768667 33 H 8.451642 7.963396 7.996158 4.644387 4.653499 34 H 7.944316 7.054543 7.091703 5.377452 5.895997 35 H 5.797871 4.675593 5.011808 4.418838 5.330264 36 C 6.040078 5.270237 4.803675 4.831081 5.738761 37 C 6.236098 5.824367 4.965404 4.871681 5.683194 38 C 6.939996 6.569083 5.465941 6.087421 6.888659 39 C 7.434445 6.812593 5.800285 7.090933 7.974334 40 C 7.283944 6.356867 5.671820 7.073831 8.024769 41 C 6.615480 5.585720 5.190872 6.054878 7.012053 42 H 6.810717 5.536595 5.484917 6.399471 7.373355 43 H 7.945180 6.876595 6.284095 8.066534 9.045008 44 H 8.193708 7.629733 6.493125 8.091220 8.960468 45 H 7.360962 7.231285 5.941573 6.428868 7.129725 46 H 6.118062 5.969621 5.087084 4.146429 4.833894 16 17 18 19 20 16 O 0.000000 17 C 1.414015 0.000000 18 H 2.050166 1.115412 0.000000 19 H 2.082625 1.116425 1.812771 0.000000 20 H 2.082816 1.116180 1.812696 1.843055 0.000000 21 H 3.939437 4.781251 5.785787 4.985561 4.666972 22 C 4.278461 5.041751 6.050140 4.806540 5.285775 23 C 5.343178 5.906428 6.977240 5.583414 5.979554 24 C 6.189132 6.583881 7.633410 6.053610 6.719584 25 C 6.156792 6.512283 7.473403 5.834809 6.844580 26 C 5.262169 5.741375 6.618602 5.093914 6.251473 27 C 4.242451 4.956616 5.857228 4.532607 5.452405 28 H 3.729093 4.589973 5.353820 4.251818 5.259242 29 H 5.607035 6.022977 6.773910 5.282832 6.675653 30 H 7.077186 7.316307 8.239327 6.534799 7.664740 31 H 7.130982 7.434757 8.505408 6.890748 7.462386 32 H 5.769733 6.329095 7.423920 6.137428 6.225496 33 H 5.952032 6.992055 7.943664 7.089091 7.055906 34 H 6.410734 7.715785 8.451032 7.998055 7.960900 35 H 5.023884 6.414751 6.910288 6.959319 6.719185 36 C 5.421353 6.801087 7.274485 7.064564 7.386435 37 C 5.455719 6.734075 7.222482 6.792337 7.442105 38 C 6.560106 7.782219 8.183154 7.766166 8.574692 39 C 7.500103 8.779880 9.106422 8.869433 9.554769 40 C 7.487899 8.845522 9.162705 9.092907 9.526214 41 C 6.537855 7.934122 8.311467 8.270650 8.516588 42 H 6.863256 8.275250 8.631940 8.734260 8.758044 43 H 8.433019 9.799095 10.064425 10.098175 10.465891 44 H 8.450176 9.688076 9.968185 9.726072 10.510449 45 H 6.876549 7.981401 8.380666 7.816180 8.834218 46 H 4.822735 6.012463 6.591380 5.949671 6.723123 21 22 23 24 25 21 H 0.000000 22 C 2.167952 0.000000 23 C 2.652257 1.346680 0.000000 24 C 3.970254 2.344786 1.342001 0.000000 25 C 4.721403 2.714018 2.323466 1.341124 0.000000 26 C 4.470722 2.343603 2.671396 2.316461 1.340963 27 C 3.352818 1.345777 2.304685 2.672719 2.324228 28 H 3.708685 2.127875 3.315145 3.773320 3.310370 29 H 5.429116 3.341394 3.775498 3.320295 2.120172 30 H 5.801812 3.817767 3.327485 2.123641 1.103750 31 H 4.664431 3.342652 2.122215 1.103933 2.120337 32 H 2.441841 2.124233 1.103302 2.107083 3.316003 33 H 2.487483 2.759256 2.932244 4.055621 4.840163 34 H 4.033725 4.370335 5.040639 6.097475 6.542382 35 H 4.163725 4.944776 5.996819 7.172596 7.458885 36 C 4.933476 4.723587 5.875009 6.769721 6.710204 37 C 5.201144 4.412446 5.570110 6.242936 5.947004 38 C 6.504070 5.519143 6.605859 7.105343 6.641321 39 C 7.423715 6.671970 7.745336 8.313193 7.920668 40 C 7.245414 6.885521 7.970740 8.718206 8.510559 41 C 6.099585 6.028913 7.129953 8.023954 7.972740 42 H 6.286748 6.569768 7.629485 8.632660 8.716759 43 H 8.193179 7.943044 9.004763 9.769096 9.585941 44 H 8.476790 7.600772 8.635934 9.099783 8.612012 45 H 6.962390 5.666107 6.686660 6.984640 6.334850 46 H 4.564770 3.485030 4.669470 5.276792 4.919127 26 27 28 29 30 26 C 0.000000 27 C 1.342161 0.000000 28 H 2.099242 1.100988 0.000000 29 H 1.104118 2.122000 2.413489 0.000000 30 H 2.123148 3.327823 4.217138 2.448076 0.000000 31 H 3.320203 3.776633 4.877248 4.232830 2.448973 32 H 3.774525 3.313273 4.238894 4.878643 4.224914 33 H 4.737575 3.815987 4.262816 5.684432 5.837380 34 H 6.043985 4.975503 4.906481 6.726521 7.527097 35 H 6.649156 5.362929 4.886273 7.191044 8.516398 36 C 5.729551 4.644988 3.989390 6.019313 7.646880 37 C 4.874366 3.985554 3.257487 4.986979 6.785388 38 C 5.553939 4.908304 4.172022 5.447313 7.339284 39 C 6.870154 6.179210 5.447120 6.783348 8.622952 40 C 7.503292 6.626895 5.917460 7.576246 9.317357 41 C 7.007236 5.968596 5.305414 7.243919 8.879362 42 H 7.810565 6.689696 6.077368 8.138844 9.671596 43 H 8.596886 7.723650 7.019262 8.661348 10.383176 44 H 7.567618 7.011520 6.284010 7.363121 9.221776 45 H 5.233919 4.839757 4.133686 4.935580 6.899408 46 H 3.803919 2.914685 2.174400 3.944945 5.771411 31 32 33 34 35 31 H 0.000000 32 H 2.424640 0.000000 33 H 4.619558 2.666997 0.000000 34 H 6.812368 5.012606 2.416138 0.000000 35 H 8.057040 6.080042 4.026491 2.485102 0.000000 36 C 7.743970 6.291494 4.344166 2.744568 2.180576 37 C 7.256207 6.193433 4.620401 3.522106 3.405047 38 C 8.095426 7.297167 5.738895 4.502363 4.520156 39 C 9.274630 8.344908 6.494888 4.825507 4.743198 40 C 9.663270 8.421574 6.299963 4.282342 3.957005 41 C 8.965091 7.480512 5.299115 3.239157 2.617711 42 H 9.534867 7.841641 5.512861 3.269274 2.351213 43 H 10.692069 9.406545 7.167225 4.990056 4.633825 44 H 10.042097 9.278516 7.475840 5.823227 5.825211 45 H 7.963943 7.494001 6.244992 5.330129 5.493236 46 H 6.323620 5.397605 4.240242 3.761732 3.767124 36 37 38 39 40 36 C 0.000000 37 C 1.344704 0.000000 38 C 2.342583 1.341894 0.000000 39 C 2.710912 2.322586 1.341085 0.000000 40 C 2.341291 2.670969 2.317251 1.341421 0.000000 41 C 1.346280 2.306208 2.675075 2.325280 1.342124 42 H 2.125617 3.315025 3.778270 3.318315 2.108602 43 H 3.339896 3.774839 3.320159 2.119561 1.103892 44 H 3.814824 3.326772 2.123421 1.103912 2.123615 45 H 3.340495 2.122155 1.104011 2.121067 3.321403 46 H 2.117655 1.099751 2.106273 3.313493 3.770567 41 42 43 44 45 41 C 0.000000 42 H 1.103387 0.000000 43 H 2.121984 2.426397 0.000000 44 H 3.328724 4.226557 2.447065 0.000000 45 H 3.779049 4.882242 4.232981 2.449652 0.000000 46 H 3.309680 4.231290 4.874422 4.223487 2.426302 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.462297 -0.415429 1.346108 2 6 0 0.637452 -1.455547 2.037607 3 6 0 -0.694473 -1.423904 2.029188 4 6 0 -1.466627 -0.343748 1.334440 5 6 0 -0.651678 0.817501 0.741763 6 6 0 0.710115 0.777022 0.733263 7 6 0 1.572978 1.725313 0.238464 8 8 0 2.759944 1.502415 0.364483 9 8 0 1.256878 2.898998 -0.380234 10 6 0 2.308310 3.728179 -0.834756 11 1 0 1.850455 4.625646 -1.313268 12 1 0 2.935207 4.064578 0.025534 13 1 0 2.921400 3.191426 -1.597725 14 6 0 -1.463889 1.822732 0.273250 15 8 0 -2.660691 1.662932 0.404604 16 8 0 -1.087396 2.989433 -0.324328 17 6 0 -2.094457 3.878162 -0.766397 18 1 0 -1.590572 4.754446 -1.237959 19 1 0 -2.737958 3.382176 -1.532106 20 1 0 -2.699590 4.238094 0.099698 21 1 0 -2.078497 0.096329 2.158983 22 6 0 -2.387209 -1.033216 0.334471 23 6 0 -3.505323 -1.649727 0.762586 24 6 0 -4.327881 -2.278424 -0.091292 25 6 0 -4.042215 -2.303492 -1.401399 26 6 0 -2.931167 -1.698389 -1.845926 27 6 0 -2.114930 -1.073683 -0.982853 28 1 0 -1.213445 -0.584115 -1.382631 29 1 0 -2.688463 -1.714046 -2.922925 30 1 0 -4.714890 -2.819734 -2.107987 31 1 0 -5.238770 -2.776593 0.283907 32 1 0 -3.758952 -1.645668 1.836332 33 1 0 -1.254941 -2.217267 2.554716 34 1 0 1.160527 -2.273210 2.565125 35 1 0 2.084098 0.000748 2.175432 36 6 0 2.334621 -1.161420 0.347451 37 6 0 1.833691 -1.591215 -0.824117 38 6 0 2.592108 -2.263560 -1.703569 39 6 0 3.875284 -2.527007 -1.416231 40 6 0 4.387484 -2.118224 -0.245778 41 6 0 3.620432 -1.446249 0.626792 42 1 0 4.061502 -1.126677 1.586371 43 1 0 5.440594 -2.339324 0.000498 44 1 0 4.503084 -3.083239 -2.133932 45 1 0 2.159017 -2.604460 -2.660157 46 1 0 0.780783 -1.393366 -1.072497 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2667038 0.1891270 0.1344539 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2360.1031447073 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 3.00D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.15273792 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0076 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18004 -19.18001 -19.12713 -19.12675 -10.31082 Alpha occ. eigenvalues -- -10.31058 -10.24340 -10.24339 -10.23359 -10.23265 Alpha occ. eigenvalues -- -10.21063 -10.20951 -10.18679 -10.18589 -10.18344 Alpha occ. eigenvalues -- -10.17969 -10.17351 -10.17318 -10.17175 -10.17134 Alpha occ. eigenvalues -- -10.17116 -10.17059 -10.17047 -10.16921 -10.16884 Alpha occ. eigenvalues -- -10.16818 -1.10757 -1.10047 -1.01235 -1.00701 Alpha occ. eigenvalues -- -0.88698 -0.87679 -0.86166 -0.80001 -0.79835 Alpha occ. eigenvalues -- -0.75089 -0.74956 -0.74759 -0.74144 -0.71797 Alpha occ. eigenvalues -- -0.71300 -0.66429 -0.65172 -0.60716 -0.60171 Alpha occ. eigenvalues -- -0.59676 -0.58813 -0.57227 -0.55583 -0.54817 Alpha occ. eigenvalues -- -0.52309 -0.52120 -0.50013 -0.49528 -0.48355 Alpha occ. eigenvalues -- -0.47647 -0.47413 -0.46559 -0.45379 -0.45193 Alpha occ. eigenvalues -- -0.44598 -0.43784 -0.43605 -0.43194 -0.42517 Alpha occ. eigenvalues -- -0.42472 -0.41619 -0.41487 -0.41130 -0.40099 Alpha occ. eigenvalues -- -0.39462 -0.38957 -0.37784 -0.37119 -0.36112 Alpha occ. eigenvalues -- -0.35363 -0.34792 -0.33538 -0.33488 -0.32955 Alpha occ. eigenvalues -- -0.32695 -0.31914 -0.30096 -0.28872 -0.28582 Alpha occ. eigenvalues -- -0.27070 -0.26133 -0.25359 -0.25064 -0.24701 Alpha occ. eigenvalues -- -0.23960 -0.23006 Alpha virt. eigenvalues -- -0.09536 0.00450 0.01411 0.01802 0.02001 Alpha virt. eigenvalues -- 0.03767 0.04988 0.08254 0.09172 0.09315 Alpha virt. eigenvalues -- 0.10069 0.11308 0.11445 0.12054 0.12764 Alpha virt. eigenvalues -- 0.13250 0.13468 0.14034 0.14566 0.15696 Alpha virt. eigenvalues -- 0.16165 0.17066 0.17161 0.17591 0.17969 Alpha virt. eigenvalues -- 0.18071 0.18517 0.19032 0.19207 0.19959 Alpha virt. eigenvalues -- 0.20224 0.20902 0.23370 0.24578 0.25454 Alpha virt. eigenvalues -- 0.26546 0.28282 0.28599 0.29238 0.30633 Alpha virt. eigenvalues -- 0.31865 0.32971 0.33798 0.34241 0.35787 Alpha virt. eigenvalues -- 0.36227 0.36889 0.37851 0.37883 0.40028 Alpha virt. eigenvalues -- 0.41179 0.43772 0.46100 0.47545 0.48777 Alpha virt. eigenvalues -- 0.49290 0.50716 0.51328 0.51586 0.51722 Alpha virt. eigenvalues -- 0.52826 0.53184 0.53766 0.54453 0.54754 Alpha virt. eigenvalues -- 0.56241 0.56693 0.57574 0.58288 0.58489 Alpha virt. eigenvalues -- 0.58697 0.59655 0.60296 0.60500 0.61138 Alpha virt. eigenvalues -- 0.61216 0.61629 0.61829 0.62341 0.62478 Alpha virt. eigenvalues -- 0.62879 0.63106 0.63418 0.63464 0.63747 Alpha virt. eigenvalues -- 0.64027 0.64484 0.64802 0.65303 0.66873 Alpha virt. eigenvalues -- 0.67852 0.68186 0.68886 0.69138 0.70473 Alpha virt. eigenvalues -- 0.70719 0.71392 0.72081 0.73390 0.75277 Alpha virt. eigenvalues -- 0.75919 0.78689 0.79102 0.79378 0.80459 Alpha virt. eigenvalues -- 0.81660 0.82192 0.82399 0.82640 0.83244 Alpha virt. eigenvalues -- 0.83354 0.83738 0.84105 0.84569 0.85495 Alpha virt. eigenvalues -- 0.86265 0.86422 0.86716 0.87104 0.87576 Alpha virt. eigenvalues -- 0.87819 0.88646 0.88795 0.90553 0.90684 Alpha virt. eigenvalues -- 0.91151 0.92268 0.93086 0.94165 0.95580 Alpha virt. eigenvalues -- 0.96710 0.97347 0.97920 0.98871 0.99116 Alpha virt. eigenvalues -- 0.99895 1.00107 1.02446 1.02793 1.05059 Alpha virt. eigenvalues -- 1.05802 1.06096 1.06995 1.07699 1.07964 Alpha virt. eigenvalues -- 1.10600 1.11650 1.12945 1.13822 1.15408 Alpha virt. eigenvalues -- 1.16212 1.17075 1.17605 1.19370 1.19807 Alpha virt. eigenvalues -- 1.20889 1.21868 1.22315 1.23557 1.24214 Alpha virt. eigenvalues -- 1.25540 1.26729 1.27903 1.29799 1.31473 Alpha virt. eigenvalues -- 1.34141 1.34954 1.37879 1.39082 1.40084 Alpha virt. eigenvalues -- 1.40814 1.41003 1.42955 1.43105 1.43824 Alpha virt. eigenvalues -- 1.44730 1.45241 1.46746 1.50270 1.50965 Alpha virt. eigenvalues -- 1.51459 1.51514 1.52157 1.52248 1.53009 Alpha virt. eigenvalues -- 1.53379 1.53777 1.54340 1.55145 1.56025 Alpha virt. eigenvalues -- 1.58778 1.59068 1.61208 1.63169 1.64490 Alpha virt. eigenvalues -- 1.69486 1.71311 1.71649 1.74201 1.75514 Alpha virt. eigenvalues -- 1.77893 1.78437 1.79143 1.80099 1.82035 Alpha virt. eigenvalues -- 1.83131 1.84715 1.85209 1.85921 1.87854 Alpha virt. eigenvalues -- 1.87993 1.89829 1.90236 1.91339 1.93269 Alpha virt. eigenvalues -- 1.93434 1.95148 1.95400 1.97514 1.98135 Alpha virt. eigenvalues -- 1.98896 2.00155 2.00358 2.00694 2.01780 Alpha virt. eigenvalues -- 2.02568 2.04208 2.04858 2.05708 2.06049 Alpha virt. eigenvalues -- 2.06491 2.08138 2.09231 2.10589 2.12312 Alpha virt. eigenvalues -- 2.13085 2.13965 2.14722 2.15190 2.16420 Alpha virt. eigenvalues -- 2.16498 2.18637 2.19346 2.19982 2.21019 Alpha virt. eigenvalues -- 2.21998 2.22999 2.23505 2.24681 2.25151 Alpha virt. eigenvalues -- 2.25563 2.27597 2.29451 2.30033 2.31119 Alpha virt. eigenvalues -- 2.31701 2.32108 2.32810 2.35649 2.36884 Alpha virt. eigenvalues -- 2.37418 2.37563 2.38242 2.38525 2.41665 Alpha virt. eigenvalues -- 2.42565 2.46121 2.48284 2.51397 2.52163 Alpha virt. eigenvalues -- 2.53586 2.56893 2.58407 2.59892 2.61837 Alpha virt. eigenvalues -- 2.62627 2.63295 2.63645 2.64337 2.65212 Alpha virt. eigenvalues -- 2.67174 2.69048 2.73058 2.74233 2.74444 Alpha virt. eigenvalues -- 2.75398 2.77548 2.77878 2.81010 2.81530 Alpha virt. eigenvalues -- 2.82424 2.83534 2.84157 2.84974 2.85917 Alpha virt. eigenvalues -- 2.86873 2.87734 2.91510 2.94749 2.95335 Alpha virt. eigenvalues -- 2.97404 2.99315 3.04400 3.08846 3.14003 Alpha virt. eigenvalues -- 3.14573 3.16629 3.18914 3.38457 3.42110 Alpha virt. eigenvalues -- 3.57298 3.57660 4.01626 4.05680 4.13723 Alpha virt. eigenvalues -- 4.13865 4.14107 4.14913 4.16337 4.19060 Alpha virt. eigenvalues -- 4.21791 4.23036 4.23569 4.26309 4.33585 Alpha virt. eigenvalues -- 4.35214 4.39219 4.39660 4.42467 4.45309 Alpha virt. eigenvalues -- 4.49185 4.52251 4.54720 4.62270 4.77257 Alpha virt. eigenvalues -- 4.78519 4.84496 4.95540 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.282223 0.333340 -0.021163 -0.047530 -0.013986 0.325373 2 C 0.333340 4.957263 0.659883 -0.023030 -0.016350 -0.030515 3 C -0.021163 0.659883 4.969353 0.327123 -0.031862 -0.015957 4 C -0.047530 -0.023030 0.327123 5.303147 0.321280 -0.016725 5 C -0.013986 -0.016350 -0.031862 0.321280 5.244910 0.408742 6 C 0.325373 -0.030515 -0.015957 -0.016725 0.408742 5.210229 7 C -0.079427 0.008747 -0.000304 0.008495 -0.061065 0.331992 8 O -0.001733 0.002233 -0.000037 -0.000093 0.007509 -0.092270 9 O 0.003514 0.000004 -0.000001 0.000009 0.000134 -0.084753 10 C -0.000122 -0.000000 0.000000 0.000003 -0.000562 0.006976 11 H 0.000002 -0.000000 0.000000 -0.000000 -0.000052 0.000160 12 H 0.000006 0.000000 -0.000000 0.000000 0.000025 -0.000307 13 H -0.000026 0.000000 -0.000000 0.000000 0.000049 -0.000401 14 C 0.008454 -0.000202 0.007939 -0.078088 0.331530 -0.054998 15 O -0.000091 -0.000042 0.002271 -0.003544 -0.092615 0.007566 16 O 0.000009 -0.000002 0.000005 0.003428 -0.084884 0.000111 17 C 0.000003 0.000000 -0.000000 -0.000113 0.007054 -0.000561 18 H -0.000000 0.000000 -0.000000 0.000002 0.000155 -0.000050 19 H 0.000000 -0.000000 0.000000 -0.000018 -0.000369 0.000044 20 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000318 0.000032 21 H 0.000840 0.000921 -0.052102 0.358537 -0.036409 0.001829 22 C 0.000398 -0.001440 -0.052391 0.298578 -0.016025 -0.002263 23 C 0.000008 0.000080 -0.005610 -0.053446 0.004765 -0.000274 24 C 0.000001 0.000011 -0.000114 0.007381 -0.000154 0.000002 25 C -0.000000 -0.000003 -0.000020 0.000641 0.000006 -0.000000 26 C 0.000010 -0.000027 -0.000053 0.008166 0.000316 0.000025 27 C -0.000057 0.000903 -0.001246 -0.072225 -0.005582 0.001175 28 H -0.000244 0.000078 0.000444 -0.016545 0.011054 0.000526 29 H -0.000000 0.000001 0.000002 -0.000228 0.000002 0.000001 30 H 0.000000 -0.000000 0.000000 0.000015 -0.000000 0.000000 31 H -0.000000 0.000000 0.000006 -0.000222 0.000001 -0.000000 32 H -0.000002 -0.000005 0.000213 -0.011197 0.000406 0.000002 33 H 0.005184 -0.032442 0.354456 -0.045505 0.003462 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0.008232 -0.000229 43 44 45 46 1 C -0.000211 0.000014 -0.000226 -0.013821 2 C 0.000003 0.000000 0.000003 0.001408 3 C 0.000000 -0.000000 0.000002 0.000994 4 C -0.000000 0.000000 -0.000001 -0.000652 5 C -0.000000 0.000000 0.000003 -0.001221 6 C 0.000001 -0.000000 0.000003 0.003468 7 C 0.000001 -0.000000 0.000000 0.000505 8 O -0.000005 0.000000 -0.000001 0.000019 9 O 0.000000 0.000000 -0.000000 -0.000003 10 C 0.000000 0.000000 -0.000000 -0.000001 11 H 0.000000 0.000000 -0.000000 0.000000 12 H 0.000000 -0.000000 0.000000 -0.000000 13 H -0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 -0.000050 15 O -0.000000 0.000000 -0.000000 0.000003 16 O -0.000000 0.000000 -0.000000 -0.000004 17 C 0.000000 -0.000000 0.000000 -0.000000 18 H 0.000000 -0.000000 0.000000 0.000000 19 H 0.000000 -0.000000 0.000000 0.000000 20 H -0.000000 -0.000000 -0.000000 -0.000000 21 H 0.000000 -0.000000 0.000000 0.000038 22 C -0.000000 -0.000000 -0.000000 0.000310 23 C 0.000000 -0.000000 0.000000 -0.000026 24 C 0.000000 -0.000000 0.000000 -0.000010 25 C 0.000000 -0.000000 0.000000 -0.000005 26 C -0.000000 0.000000 -0.000002 0.000414 27 C -0.000000 0.000000 -0.000006 0.004954 28 H 0.000000 0.000000 0.000013 0.005057 29 H 0.000000 -0.000000 0.000001 0.000023 30 H 0.000000 -0.000000 -0.000000 -0.000000 31 H 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 -0.000000 0.000000 -0.000000 33 H 0.000000 -0.000000 0.000000 0.000027 34 H 0.000000 -0.000000 0.000000 0.000009 35 H -0.000013 -0.000000 0.000003 0.000095 36 C 0.004391 0.001327 0.003857 -0.048506 37 C 0.001231 0.005575 -0.040985 0.334757 38 C 0.005622 -0.044944 0.354112 -0.047629 39 C -0.046625 0.354239 -0.045356 0.006193 40 C 0.353381 -0.044900 0.005401 0.000620 41 C -0.039962 0.005296 0.001354 0.008232 42 H -0.007699 -0.000242 0.000027 -0.000229 43 H 0.617431 -0.007454 -0.000249 0.000026 44 H -0.007454 0.620169 -0.007283 -0.000249 45 H -0.000249 -0.007283 0.616374 -0.007287 46 H 0.000026 -0.000249 -0.007287 0.626070 Mulliken charges: 1 1 C -0.282732 2 C -0.102583 3 C -0.106087 4 C -0.274495 5 C 0.018823 6 C 0.052869 7 C 0.600102 8 O -0.471845 9 O -0.464160 10 C -0.204150 11 H 0.155790 12 H 0.160508 13 H 0.163337 14 C 0.607896 15 O -0.472967 16 O -0.464398 17 C -0.204200 18 H 0.155757 19 H 0.162830 20 H 0.160911 21 H 0.173051 22 C 0.249356 23 C -0.187223 24 C -0.118221 25 C -0.126239 26 C -0.123301 27 C -0.190878 28 H 0.118837 29 H 0.120481 30 H 0.119185 31 H 0.121729 32 H 0.115169 33 H 0.135871 34 H 0.136845 35 H 0.167273 36 C 0.233398 37 C -0.189462 38 C -0.123327 39 C -0.127950 40 C -0.119461 41 C -0.179623 42 H 0.117993 43 H 0.120128 44 H 0.118452 45 H 0.120242 46 H 0.126471 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.115459 2 C 0.034262 3 C 0.029783 4 C -0.101444 5 C 0.018823 6 C 0.052869 7 C 0.600102 8 O -0.471845 9 O -0.464160 10 C 0.275486 14 C 0.607896 15 O -0.472967 16 O -0.464398 17 C 0.275298 22 C 0.249356 23 C -0.072054 24 C 0.003507 25 C -0.007055 26 C -0.002820 27 C -0.072041 36 C 0.233398 37 C -0.062991 38 C -0.003085 39 C -0.009497 40 C 0.000668 41 C -0.061631 Electronic spatial extent (au): = 8484.7014 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0184 Y= 1.1609 Z= -0.3497 Tot= 1.2126 Quadrupole moment (field-independent basis, Debye-Ang): XX= -151.1482 YY= -135.9770 ZZ= -138.4860 XY= 1.8651 XZ= 0.3178 YZ= -3.7362 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.2778 YY= 5.8934 ZZ= 3.3844 XY= 1.8651 XZ= 0.3178 YZ= -3.7362 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.1663 YYY= 128.6966 ZZZ= -8.8328 XYY= -1.9633 XXY= -17.5934 XXZ= -4.6090 XZZ= -2.7294 YZZ= 7.0293 YYZ= -21.7286 XYZ= 2.6323 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5978.0081 YYYY= -3710.9641 ZZZZ= -1249.8138 XXXY= 37.4451 XXXZ= 1.9724 YYYX= 15.6468 YYYZ= -88.9217 ZZZX= 6.7029 ZZZY= 3.0591 XXYY= -1519.5297 XXZZ= -1154.1244 YYZZ= -806.6146 XXYZ= -13.1526 YYXZ= -16.8919 ZZXY= 5.7179 N-N= 2.360103144707D+03 E-N=-7.400534196648D+03 KE= 1.142508040560D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013724635 -0.014725325 0.005035183 2 6 0.009854567 -0.000663630 0.016086911 3 6 -0.019087165 0.000085297 -0.000235165 4 6 0.002178880 -0.016340088 0.013819051 5 6 -0.094530048 0.012026639 0.018401877 6 6 0.025243469 0.008330465 0.094186703 7 6 -0.019960900 -0.011762742 -0.118281294 8 8 -0.031166130 -0.002779227 -0.014125465 9 8 0.015022788 0.003478271 0.026586122 10 6 -0.010038030 -0.000759552 -0.014996803 11 1 -0.008955038 0.001387102 0.012905639 12 1 0.003736259 0.014036072 0.000253401 13 1 0.002328457 -0.014129411 0.002349135 14 6 0.114803342 -0.014583283 -0.032749724 15 8 0.026026916 -0.003359406 0.021982759 16 8 -0.030452764 0.003324068 -0.002028223 17 6 0.017805215 -0.001182597 0.002651152 18 1 -0.007683633 0.001481501 0.013697564 19 1 -0.003431222 -0.014137152 -0.001139884 20 1 -0.001429902 0.013978518 -0.003308468 21 1 0.005262467 0.012700233 -0.005758322 22 6 -0.016804273 -0.042327910 -0.020792009 23 6 -0.007166617 -0.055884678 0.039774206 24 6 0.024510384 -0.002143746 0.063307109 25 6 0.034888953 0.057786371 0.026003213 26 6 0.006553022 0.056194535 -0.037433844 27 6 -0.026856464 0.004830625 -0.062182215 28 1 0.002983388 -0.002201657 0.007118120 29 1 -0.001402839 -0.008493609 0.005040872 30 1 -0.004482508 -0.007825528 -0.003586145 31 1 -0.003811966 -0.000519721 -0.009132244 32 1 0.001125390 0.005644163 -0.006238280 33 1 0.006027495 0.000345275 -0.011063374 34 1 0.007744864 0.000048244 -0.009986065 35 1 0.002421893 0.013611382 -0.008229653 36 6 0.021871375 -0.044214817 0.004819903 37 6 0.066667164 0.006608593 0.020605938 38 6 0.029382120 0.061446822 0.001801455 39 6 -0.036437387 0.059112673 -0.019206983 40 6 -0.065572136 -0.006501015 -0.017764199 41 6 -0.032989003 -0.060652245 -0.000625673 42 1 0.006127796 0.007022705 -0.000866505 43 1 0.009389810 0.000006905 0.002789755 44 1 0.005091827 -0.007971077 0.002271061 45 1 -0.003712765 -0.009171217 -0.000150617 46 1 -0.007352414 -0.001156827 -0.001605974 ------------------------------------------------------------------- Cartesian Forces: Max 0.118281294 RMS 0.028289952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.110064447 RMS 0.018537758 Search for a local minimum. Step number 1 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00448 0.00482 0.00516 0.00867 0.01332 Eigenvalues --- 0.01505 0.01506 0.01656 0.01687 0.01806 Eigenvalues --- 0.01829 0.01853 0.01924 0.02169 0.02170 Eigenvalues --- 0.02340 0.02344 0.02424 0.02429 0.02807 Eigenvalues --- 0.02815 0.02824 0.02827 0.02830 0.02839 Eigenvalues --- 0.02847 0.02849 0.02859 0.02861 0.02862 Eigenvalues --- 0.02862 0.02863 0.02865 0.02866 0.02869 Eigenvalues --- 0.04216 0.04575 0.05800 0.05861 0.07076 Eigenvalues --- 0.07165 0.10222 0.10228 0.10623 0.10626 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17021 0.17512 Eigenvalues --- 0.19974 0.20768 0.21999 0.22000 0.22000 Eigenvalues --- 0.22000 0.23469 0.23471 0.23833 0.24985 Eigenvalues --- 0.24995 0.24995 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.27815 Eigenvalues --- 0.28569 0.29978 0.30229 0.31678 0.31859 Eigenvalues --- 0.31873 0.31929 0.31936 0.31943 0.31954 Eigenvalues --- 0.32034 0.32038 0.32325 0.33163 0.33199 Eigenvalues --- 0.33231 0.33242 0.33251 0.33253 0.33255 Eigenvalues --- 0.33271 0.33310 0.33320 0.33573 0.33710 Eigenvalues --- 0.43363 0.43375 0.49912 0.49955 0.50092 Eigenvalues --- 0.50165 0.50210 0.50251 0.50535 0.52166 Eigenvalues --- 0.52180 0.56009 0.56118 0.56446 0.56508 Eigenvalues --- 0.56741 0.56757 0.56895 0.56928 0.57533 Eigenvalues --- 0.97840 0.97968 RFO step: Lambda=-1.32272740D-01 EMin= 4.47604267D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.635 Iteration 1 RMS(Cart)= 0.07762946 RMS(Int)= 0.00058530 Iteration 2 RMS(Cart)= 0.00151220 RMS(Int)= 0.00003640 Iteration 3 RMS(Cart)= 0.00000234 RMS(Int)= 0.00003639 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82853 0.00308 0.00000 0.00344 0.00345 2.83198 R2 2.90508 0.00307 0.00000 0.00554 0.00554 2.91061 R3 2.11077 -0.01070 0.00000 -0.01507 -0.01507 2.09570 R4 2.87510 0.00974 0.00000 0.01424 0.01424 2.88934 R5 2.51773 -0.00672 0.00000 -0.00691 -0.00690 2.51083 R6 2.08766 -0.01155 0.00000 -0.01582 -0.01582 2.07184 R7 2.83184 0.00277 0.00000 0.00299 0.00299 2.83483 R8 2.08704 -0.01136 0.00000 -0.01554 -0.01554 2.07149 R9 2.90545 0.00159 0.00000 0.00325 0.00324 2.90870 R10 2.11102 -0.01044 0.00000 -0.01471 -0.01471 2.09631 R11 2.88007 0.00937 0.00000 0.01377 0.01377 2.89384 R12 2.57460 0.03651 0.00000 0.03640 0.03639 2.61100 R13 2.59772 0.10990 0.00000 0.11027 0.11027 2.70799 R14 2.59699 0.11006 0.00000 0.11031 0.11031 2.70730 R15 2.29464 0.03415 0.00000 0.01951 0.01951 2.31415 R16 2.57741 -0.01727 0.00000 -0.01678 -0.01678 2.56064 R17 2.67224 0.00274 0.00000 0.00308 0.00308 2.67532 R18 2.10775 -0.01452 0.00000 -0.02038 -0.02038 2.08737 R19 2.10962 -0.01355 0.00000 -0.01906 -0.01906 2.09056 R20 2.10948 -0.01352 0.00000 -0.01902 -0.01902 2.09046 R21 2.29516 0.03405 0.00000 0.01948 0.01948 2.31464 R22 2.57727 -0.01722 0.00000 -0.01672 -0.01672 2.56055 R23 2.67210 0.00289 0.00000 0.00325 0.00325 2.67535 R24 2.10782 -0.01455 0.00000 -0.02043 -0.02043 2.08739 R25 2.10974 -0.01361 0.00000 -0.01915 -0.01915 2.09059 R26 2.10927 -0.01344 0.00000 -0.01890 -0.01890 2.09037 R27 2.54486 0.05831 0.00000 0.05356 0.05356 2.59841 R28 2.54315 0.05895 0.00000 0.05403 0.05403 2.59718 R29 2.53601 0.05906 0.00000 0.05358 0.05358 2.58959 R30 2.08494 -0.00828 0.00000 -0.01130 -0.01130 2.07364 R31 2.53436 0.06114 0.00000 0.05548 0.05548 2.58984 R32 2.08613 -0.00988 0.00000 -0.01350 -0.01350 2.07263 R33 2.53405 0.06069 0.00000 0.05507 0.05507 2.58913 R34 2.08578 -0.00970 0.00000 -0.01326 -0.01326 2.07253 R35 2.53632 0.05984 0.00000 0.05438 0.05438 2.59070 R36 2.08648 -0.00995 0.00000 -0.01360 -0.01360 2.07288 R37 2.08057 -0.00782 0.00000 -0.01062 -0.01062 2.06995 R38 2.54112 0.05994 0.00000 0.05481 0.05481 2.59593 R39 2.54410 0.05863 0.00000 0.05380 0.05380 2.59790 R40 2.53581 0.06013 0.00000 0.05463 0.05463 2.59045 R41 2.07823 -0.00757 0.00000 -0.01025 -0.01025 2.06798 R42 2.53428 0.06086 0.00000 0.05523 0.05523 2.58952 R43 2.08628 -0.00987 0.00000 -0.01349 -0.01349 2.07279 R44 2.53492 0.06146 0.00000 0.05576 0.05577 2.59068 R45 2.08609 -0.00972 0.00000 -0.01329 -0.01329 2.07280 R46 2.53625 0.05874 0.00000 0.05328 0.05327 2.58952 R47 2.08605 -0.00976 0.00000 -0.01334 -0.01334 2.07271 R48 2.08510 -0.00903 0.00000 -0.01233 -0.01233 2.07277 A1 2.04155 -0.00632 0.00000 -0.01101 -0.01101 2.03053 A2 1.79535 0.00619 0.00000 0.01802 0.01808 1.81344 A3 1.85301 0.00381 0.00000 0.00895 0.00896 1.86197 A4 1.85392 -0.00096 0.00000 -0.00465 -0.00465 1.84926 A5 1.98144 0.00349 0.00000 0.00627 0.00630 1.98774 A6 1.92929 -0.00653 0.00000 -0.01817 -0.01823 1.91107 A7 2.13115 0.00765 0.00000 0.01030 0.01031 2.14146 A8 2.06462 -0.00917 0.00000 -0.01678 -0.01678 2.04784 A9 2.08740 0.00152 0.00000 0.00647 0.00646 2.09387 A10 2.13550 0.00680 0.00000 0.00872 0.00872 2.14422 A11 2.07975 0.00229 0.00000 0.00801 0.00801 2.08775 A12 2.06794 -0.00909 0.00000 -0.01672 -0.01672 2.05121 A13 2.03757 -0.00519 0.00000 -0.00911 -0.00911 2.02846 A14 1.79670 0.00545 0.00000 0.01611 0.01618 1.81288 A15 1.86434 0.00310 0.00000 0.00714 0.00711 1.87145 A16 1.85179 -0.00107 0.00000 -0.00448 -0.00449 1.84730 A17 1.99207 0.00276 0.00000 0.00462 0.00466 1.99673 A18 1.90886 -0.00520 0.00000 -0.01449 -0.01454 1.89432 A19 2.10571 -0.00176 0.00000 -0.00009 -0.00010 2.10561 A20 1.95036 -0.02982 0.00000 -0.05100 -0.05100 1.89935 A21 2.22708 0.03157 0.00000 0.05103 0.05102 2.27810 A22 2.10554 -0.00139 0.00000 0.00057 0.00056 2.10610 A23 1.95149 -0.02968 0.00000 -0.05079 -0.05079 1.90070 A24 2.22601 0.03105 0.00000 0.05014 0.05014 2.27614 A25 2.03725 0.01460 0.00000 0.02427 0.02427 2.06151 A26 2.22888 -0.02434 0.00000 -0.04045 -0.04045 2.18843 A27 2.01705 0.00973 0.00000 0.01617 0.01617 2.03322 A28 2.06926 -0.02083 0.00000 -0.03462 -0.03462 2.03464 A29 1.88020 -0.00954 0.00000 -0.02040 -0.02036 1.85984 A30 1.92467 0.00430 0.00000 0.00917 0.00918 1.93386 A31 1.92422 0.00428 0.00000 0.00914 0.00915 1.93337 A32 1.89511 0.00348 0.00000 0.00790 0.00794 1.90305 A33 1.89560 0.00350 0.00000 0.00797 0.00801 1.90361 A34 1.94248 -0.00617 0.00000 -0.01405 -0.01406 1.92842 A35 2.03660 0.01449 0.00000 0.02409 0.02408 2.06068 A36 2.22912 -0.02409 0.00000 -0.04004 -0.04004 2.18908 A37 2.01746 0.00959 0.00000 0.01594 0.01593 2.03339 A38 2.06923 -0.02084 0.00000 -0.03464 -0.03464 2.03459 A39 1.87990 -0.00948 0.00000 -0.02028 -0.02024 1.85966 A40 1.92379 0.00427 0.00000 0.00912 0.00914 1.93292 A41 1.92432 0.00446 0.00000 0.00953 0.00954 1.93386 A42 1.89594 0.00347 0.00000 0.00788 0.00792 1.90386 A43 1.89613 0.00334 0.00000 0.00758 0.00763 1.90376 A44 1.94224 -0.00621 0.00000 -0.01411 -0.01411 1.92812 A45 2.09443 -0.00351 0.00000 -0.00561 -0.00561 2.08882 A46 2.13370 0.00148 0.00000 0.00269 0.00269 2.13639 A47 2.05488 0.00201 0.00000 0.00285 0.00284 2.05772 A48 2.11893 -0.00078 0.00000 -0.00172 -0.00173 2.11721 A49 2.09274 -0.00110 0.00000 -0.00237 -0.00237 2.09037 A50 2.07151 0.00188 0.00000 0.00410 0.00410 2.07561 A51 2.09411 0.00057 0.00000 0.00126 0.00126 2.09538 A52 2.09544 -0.00111 0.00000 -0.00241 -0.00242 2.09303 A53 2.09363 0.00054 0.00000 0.00115 0.00115 2.09478 A54 2.08504 -0.00118 0.00000 -0.00153 -0.00152 2.08352 A55 2.09936 0.00055 0.00000 0.00067 0.00067 2.10003 A56 2.09878 0.00063 0.00000 0.00086 0.00086 2.09964 A57 2.09525 0.00053 0.00000 0.00137 0.00137 2.09663 A58 2.09334 0.00052 0.00000 0.00103 0.00103 2.09437 A59 2.09459 -0.00106 0.00000 -0.00240 -0.00240 2.09219 A60 2.11812 -0.00115 0.00000 -0.00222 -0.00222 2.11590 A61 2.10333 -0.00112 0.00000 -0.00257 -0.00257 2.10076 A62 2.06170 0.00227 0.00000 0.00479 0.00479 2.06649 A63 2.11181 -0.00089 0.00000 -0.00134 -0.00134 2.11048 A64 2.11197 -0.00148 0.00000 -0.00232 -0.00232 2.10965 A65 2.05889 0.00235 0.00000 0.00355 0.00354 2.06243 A66 2.11835 -0.00195 0.00000 -0.00348 -0.00348 2.11487 A67 2.08970 0.00046 0.00000 0.00061 0.00061 2.09031 A68 2.07514 0.00149 0.00000 0.00286 0.00286 2.07800 A69 2.09299 0.00073 0.00000 0.00176 0.00177 2.09476 A70 2.09539 -0.00113 0.00000 -0.00254 -0.00254 2.09285 A71 2.09479 0.00040 0.00000 0.00077 0.00077 2.09556 A72 2.08568 -0.00075 0.00000 -0.00088 -0.00087 2.08480 A73 2.09882 0.00038 0.00000 0.00046 0.00046 2.09928 A74 2.09865 0.00037 0.00000 0.00042 0.00042 2.09907 A75 2.09628 0.00021 0.00000 0.00046 0.00046 2.09674 A76 2.09197 0.00074 0.00000 0.00160 0.00161 2.09357 A77 2.09493 -0.00095 0.00000 -0.00206 -0.00206 2.09287 A78 2.11400 -0.00059 0.00000 -0.00140 -0.00141 2.11259 A79 2.09550 -0.00157 0.00000 -0.00335 -0.00335 2.09216 A80 2.07368 0.00216 0.00000 0.00475 0.00476 2.07844 D1 0.10027 0.00149 0.00000 0.00406 0.00412 0.10439 D2 -3.04578 0.00105 0.00000 0.00223 0.00226 -3.04352 D3 2.12418 0.00133 0.00000 0.00502 0.00498 2.12916 D4 -1.02188 0.00089 0.00000 0.00319 0.00313 -1.01875 D5 -2.13155 -0.00174 0.00000 -0.00384 -0.00375 -2.13530 D6 1.00558 -0.00217 0.00000 -0.00567 -0.00561 0.99997 D7 -0.08260 -0.00080 0.00000 -0.00283 -0.00286 -0.08546 D8 3.04194 -0.00160 0.00000 -0.00721 -0.00709 3.03485 D9 -2.07395 -0.00442 0.00000 -0.01610 -0.01619 -2.09014 D10 1.05059 -0.00521 0.00000 -0.02048 -0.02041 1.03017 D11 2.08546 0.00227 0.00000 0.00600 0.00594 2.09140 D12 -1.07318 0.00148 0.00000 0.00163 0.00172 -1.07147 D13 1.36491 -0.00390 0.00000 -0.01089 -0.01083 1.35408 D14 -1.74168 -0.00303 0.00000 -0.00716 -0.00710 -1.74878 D15 -0.90208 -0.00123 0.00000 -0.00827 -0.00828 -0.91036 D16 2.27452 -0.00037 0.00000 -0.00454 -0.00455 2.26996 D17 -2.98325 0.00228 0.00000 0.00635 0.00630 -2.97695 D18 0.19335 0.00314 0.00000 0.01008 0.01003 0.20337 D19 -0.00543 -0.00038 0.00000 -0.00111 -0.00112 -0.00655 D20 3.14048 -0.00061 0.00000 -0.00230 -0.00235 3.13813 D21 3.14068 0.00008 0.00000 0.00080 0.00084 3.14152 D22 0.00341 -0.00015 0.00000 -0.00038 -0.00039 0.00302 D23 -0.10353 -0.00116 0.00000 -0.00280 -0.00287 -0.10640 D24 -2.12374 -0.00092 0.00000 -0.00358 -0.00358 -2.12732 D25 2.14971 0.00126 0.00000 0.00267 0.00258 2.15229 D26 3.03377 -0.00091 0.00000 -0.00157 -0.00160 3.03217 D27 1.01356 -0.00067 0.00000 -0.00234 -0.00231 1.01125 D28 -0.99617 0.00151 0.00000 0.00390 0.00385 -0.99233 D29 0.11779 0.00069 0.00000 0.00273 0.00277 0.12056 D30 -3.01489 0.00214 0.00000 0.00927 0.00909 -3.00580 D31 2.10721 0.00394 0.00000 0.01480 0.01489 2.12210 D32 -1.02547 0.00538 0.00000 0.02134 0.02122 -1.00426 D33 -2.07278 -0.00164 0.00000 -0.00362 -0.00354 -2.07632 D34 1.07772 -0.00020 0.00000 0.00292 0.00278 1.08050 D35 1.33429 0.00268 0.00000 0.00686 0.00683 1.34112 D36 -1.78677 0.00367 0.00000 0.01107 0.01104 -1.77574 D37 -2.66972 0.00048 0.00000 0.00427 0.00427 -2.66545 D38 0.49241 0.00147 0.00000 0.00848 0.00848 0.50089 D39 -0.59867 -0.00275 0.00000 -0.00863 -0.00860 -0.60727 D40 2.56345 -0.00176 0.00000 -0.00442 -0.00439 2.55907 D41 -0.02545 -0.00003 0.00000 -0.00027 -0.00027 -0.02572 D42 3.13611 0.00161 0.00000 0.00603 0.00621 -3.14087 D43 3.10569 -0.00210 0.00000 -0.00855 -0.00879 3.09691 D44 -0.01593 -0.00046 0.00000 -0.00226 -0.00231 -0.01824 D45 0.01486 0.00179 0.00000 0.00721 0.00717 0.02204 D46 -3.12903 -0.00001 0.00000 -0.00013 -0.00018 -3.12921 D47 -3.11705 0.00360 0.00000 0.01469 0.01474 -3.10232 D48 0.02224 0.00180 0.00000 0.00735 0.00738 0.02962 D49 -0.01375 -0.00215 0.00000 -0.00869 -0.00865 -0.02240 D50 3.13061 -0.00136 0.00000 -0.00546 -0.00542 3.12520 D51 3.10934 -0.00347 0.00000 -0.01414 -0.01418 3.09516 D52 -0.02948 -0.00268 0.00000 -0.01091 -0.01095 -0.04043 D53 -3.12504 -0.00062 0.00000 -0.00253 -0.00252 -3.12757 D54 0.01929 0.00016 0.00000 0.00065 0.00065 0.01994 D55 3.13463 -0.00001 0.00000 -0.00007 -0.00007 3.13456 D56 -1.08309 0.00095 0.00000 0.00254 0.00250 -1.08059 D57 1.06883 -0.00100 0.00000 -0.00274 -0.00270 1.06613 D58 3.11305 0.00147 0.00000 0.00602 0.00601 3.11906 D59 -0.03082 -0.00031 0.00000 -0.00124 -0.00123 -0.03205 D60 -3.12441 0.00000 0.00000 0.00004 0.00004 -3.12436 D61 -1.05862 0.00098 0.00000 0.00268 0.00264 -1.05598 D62 1.09246 -0.00092 0.00000 -0.00245 -0.00241 1.09005 D63 -3.12824 0.00110 0.00000 0.00454 0.00454 -3.12371 D64 0.01118 0.00135 0.00000 0.00551 0.00551 0.01669 D65 -0.00627 0.00016 0.00000 0.00052 0.00052 -0.00575 D66 3.13316 0.00040 0.00000 0.00149 0.00149 3.13465 D67 3.12893 -0.00115 0.00000 -0.00461 -0.00462 3.12431 D68 -0.02106 -0.00116 0.00000 -0.00467 -0.00468 -0.02574 D69 0.00743 -0.00012 0.00000 -0.00039 -0.00039 0.00703 D70 3.14063 -0.00013 0.00000 -0.00046 -0.00045 3.14018 D71 0.00193 -0.00013 0.00000 -0.00046 -0.00046 0.00147 D72 -3.14149 0.00016 0.00000 0.00065 0.00065 -3.14083 D73 -3.13752 -0.00037 0.00000 -0.00141 -0.00141 -3.13893 D74 0.00225 -0.00008 0.00000 -0.00030 -0.00030 0.00195 D75 0.00146 0.00005 0.00000 0.00023 0.00023 0.00169 D76 3.14084 0.00020 0.00000 0.00079 0.00079 -3.14156 D77 -3.13831 -0.00023 0.00000 -0.00088 -0.00088 -3.13919 D78 0.00107 -0.00008 0.00000 -0.00032 -0.00032 0.00075 D79 -0.00033 -0.00002 0.00000 -0.00010 -0.00010 -0.00042 D80 -3.14142 0.00005 0.00000 0.00015 0.00015 -3.14127 D81 -3.13971 -0.00017 0.00000 -0.00066 -0.00066 -3.14036 D82 0.00238 -0.00010 0.00000 -0.00041 -0.00041 0.00197 D83 -0.00425 0.00006 0.00000 0.00020 0.00019 -0.00406 D84 -3.13764 0.00008 0.00000 0.00029 0.00029 -3.13736 D85 3.13685 -0.00001 0.00000 -0.00005 -0.00005 3.13680 D86 0.00345 0.00002 0.00000 0.00004 0.00004 0.00349 D87 -3.12776 0.00097 0.00000 0.00389 0.00390 -3.12386 D88 0.01124 0.00044 0.00000 0.00185 0.00185 0.01309 D89 -0.02013 0.00006 0.00000 0.00016 0.00016 -0.01998 D90 3.11886 -0.00047 0.00000 -0.00189 -0.00189 3.11698 D91 3.12750 -0.00118 0.00000 -0.00478 -0.00478 3.12272 D92 -0.01407 -0.00151 0.00000 -0.00609 -0.00608 -0.02016 D93 0.01988 -0.00028 0.00000 -0.00107 -0.00107 0.01882 D94 -3.12169 -0.00061 0.00000 -0.00237 -0.00237 -3.12406 D95 0.00829 0.00009 0.00000 0.00040 0.00040 0.00869 D96 -3.13924 -0.00003 0.00000 -0.00006 -0.00006 -3.13931 D97 -3.13073 0.00061 0.00000 0.00243 0.00244 -3.12829 D98 0.00493 0.00049 0.00000 0.00197 0.00197 0.00690 D99 0.00435 -0.00004 0.00000 -0.00011 -0.00011 0.00424 D100 3.13730 0.00010 0.00000 0.00040 0.00040 3.13770 D101 -3.13131 0.00008 0.00000 0.00037 0.00037 -3.13094 D102 0.00164 0.00022 0.00000 0.00088 0.00088 0.00252 D103 -0.00455 -0.00020 0.00000 -0.00081 -0.00081 -0.00537 D104 3.13257 0.00025 0.00000 0.00094 0.00094 3.13351 D105 -3.13750 -0.00034 0.00000 -0.00132 -0.00132 -3.13882 D106 -0.00037 0.00011 0.00000 0.00043 0.00043 0.00006 D107 -0.00785 0.00038 0.00000 0.00145 0.00145 -0.00640 D108 3.13373 0.00071 0.00000 0.00274 0.00274 3.13647 D109 3.13822 -0.00007 0.00000 -0.00031 -0.00031 3.13791 D110 -0.00339 0.00025 0.00000 0.00098 0.00098 -0.00241 Item Value Threshold Converged? Maximum Force 0.110064 0.000450 NO RMS Force 0.018538 0.000300 NO Maximum Displacement 0.330416 0.001800 NO RMS Displacement 0.078041 0.001200 NO Predicted change in Energy=-6.353007D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001891 -0.004609 -0.022668 2 6 0 0.017857 -0.012435 1.475845 3 6 0 1.143571 -0.012264 2.181643 4 6 0 2.502499 -0.012483 1.546271 5 6 0 2.537056 -0.159564 0.014489 6 6 0 1.367813 -0.140052 -0.721397 7 6 0 1.157078 -0.257996 -2.133537 8 8 0 0.004343 -0.259635 -2.546856 9 8 0 2.133599 -0.376118 -3.065503 10 6 0 1.714162 -0.463103 -4.414857 11 1 0 2.631268 -0.545692 -5.024946 12 1 0 1.091611 -1.363364 -4.575509 13 1 0 1.162144 0.447799 -4.713638 14 6 0 3.897863 -0.323290 -0.403734 15 8 0 4.767168 -0.345749 0.458864 16 8 0 4.313689 -0.467926 -1.685198 17 6 0 5.709575 -0.588593 -1.888275 18 1 0 5.862323 -0.678511 -2.978561 19 1 0 6.238165 0.311592 -1.522020 20 1 0 6.101723 -1.496198 -1.392193 21 1 0 2.984329 -0.926836 1.949246 22 6 0 3.253627 1.209911 2.081625 23 6 0 3.782699 1.182059 3.350479 24 6 0 4.442948 2.264388 3.870581 25 6 0 4.585547 3.405041 3.124392 26 6 0 4.061013 3.450680 1.859491 27 6 0 3.400877 2.363144 1.348650 28 1 0 2.996271 2.429092 0.332885 29 1 0 4.169478 4.358367 1.253213 30 1 0 5.113179 4.273812 3.536298 31 1 0 4.856715 2.217086 4.885226 32 1 0 3.677113 0.279174 3.965108 33 1 0 1.096380 -0.014889 3.276811 34 1 0 -0.950686 -0.012327 1.989606 35 1 0 -0.568093 -0.918212 -0.287839 36 6 0 -0.790575 1.232296 -0.446725 37 6 0 -0.222823 2.482529 -0.406158 38 6 0 -0.935069 3.597276 -0.765537 39 6 0 -2.240497 3.477599 -1.164650 40 6 0 -2.824922 2.237866 -1.195628 41 6 0 -2.105012 1.128765 -0.835920 42 1 0 -2.591124 0.145860 -0.862399 43 1 0 -3.871592 2.133457 -1.506467 44 1 0 -2.815486 4.367160 -1.449635 45 1 0 -0.460470 4.585420 -0.727378 46 1 0 0.814746 2.597641 -0.077908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498619 0.000000 3 C 2.482434 1.328677 0.000000 4 C 2.952063 2.485639 1.500127 0.000000 5 C 2.540168 2.916088 2.580708 1.539215 0.000000 6 C 1.540231 2.581965 2.914490 2.538918 1.381679 7 C 2.419592 3.792857 4.322192 3.925738 2.555004 8 O 2.537039 4.030312 4.870086 4.801620 3.603490 9 O 3.733770 5.023193 5.352110 4.640773 3.113844 10 C 4.736392 6.146619 6.636463 6.029891 4.515352 11 H 5.677074 7.026703 7.377852 6.594072 5.055084 12 H 4.874635 6.292603 6.891101 6.425860 4.960497 13 H 4.853458 6.311174 6.910637 6.418323 4.961296 14 C 3.927514 4.322487 3.790387 2.417884 1.433008 15 O 4.801679 4.868398 4.026119 2.534215 2.281564 16 O 4.644380 5.352928 5.020929 3.732322 2.477992 17 C 6.033173 6.636634 6.143677 4.734273 3.724171 18 H 6.598190 7.378562 7.024116 5.675044 4.503893 19 H 6.421772 6.912627 6.306892 4.845063 4.034979 20 H 6.427160 6.887715 6.289486 4.877540 4.058595 21 H 3.692409 3.140094 2.068535 1.109319 2.128860 22 C 4.059174 3.511595 2.440502 1.531353 2.581082 23 C 5.203923 4.372082 3.123713 2.514162 3.805313 24 C 6.326826 5.522690 4.349890 3.788390 4.937348 25 C 6.522239 5.938067 4.941047 4.302212 5.155019 26 C 5.653142 5.337364 4.539518 3.810587 4.331321 27 C 4.363471 4.135744 3.381105 2.547497 2.981649 28 H 3.875001 4.017258 3.579193 2.770813 2.648281 29 H 6.167027 6.032365 5.396342 4.687114 4.960942 30 H 7.556216 6.969913 5.996943 5.398906 6.220480 31 H 7.252081 6.325282 5.105566 4.654238 5.895198 32 H 5.430484 4.435270 3.111996 2.704728 4.135168 33 H 3.476288 2.099213 1.096188 2.229785 3.569205 34 H 2.226367 1.096370 2.103044 3.481527 4.010874 35 H 1.108995 2.067451 3.138292 3.689558 3.210748 36 C 1.528973 2.428825 3.492587 4.045471 3.636360 37 C 2.526542 3.134439 3.845483 4.179048 3.843765 38 C 3.795170 4.354523 5.102488 5.494696 5.174740 39 C 4.296301 4.924705 5.901588 6.482729 6.119178 40 C 3.794126 4.503556 5.676088 6.400273 5.996904 41 C 2.526847 3.339636 4.578310 5.310973 4.892012 42 H 2.729746 3.507025 4.820699 5.636644 5.211569 43 H 4.666567 5.350407 6.584689 7.386020 6.974383 44 H 5.393163 5.980561 6.931065 7.512502 7.161326 45 H 4.666771 5.120865 5.672217 5.923628 5.661307 46 H 2.726810 3.140331 3.467751 3.507024 3.252241 6 7 8 9 10 6 C 0.000000 7 C 1.432640 0.000000 8 O 2.281590 1.224595 0.000000 9 O 2.477294 1.355030 2.194606 0.000000 10 C 3.723703 2.357294 2.540533 1.415716 0.000000 11 H 4.503486 3.258258 3.622635 2.028755 1.104587 12 H 4.053019 2.681297 2.552607 2.083390 1.106277 13 H 4.040527 2.674901 2.556543 2.083006 1.106226 14 C 2.556489 3.241663 4.444830 3.193811 4.569158 15 O 3.604294 4.445334 5.632608 4.399746 5.752198 16 O 3.116824 3.195195 4.399579 2.581949 3.769430 17 C 4.518150 4.571069 5.752531 3.770758 4.728921 18 H 5.058196 4.798982 5.888782 3.741975 4.395064 19 H 4.956340 5.149352 6.343274 4.438777 5.425427 20 H 4.969809 5.150947 6.327747 4.449781 5.427198 21 H 3.219392 4.522754 5.435109 5.116125 6.506165 22 C 3.638080 4.931314 5.842965 5.501170 6.882820 23 C 4.915265 6.248366 7.150736 6.805312 8.202796 24 C 6.026943 7.294436 8.200939 7.772684 9.139692 25 C 6.140976 7.267603 8.159677 7.656632 8.946936 26 C 5.177612 6.175062 7.045488 6.528006 7.758405 27 C 3.832028 4.902105 5.795721 5.347363 6.637070 28 H 3.219299 4.084888 4.947100 4.490261 5.705230 29 H 5.655457 6.469578 7.287992 6.723947 7.835954 30 H 7.185954 8.266502 9.146426 8.607178 9.859643 31 H 7.011616 8.311220 9.214961 8.795121 10.175982 32 H 5.241369 6.620619 7.495681 7.227817 8.638748 33 H 4.009365 5.416147 5.930223 6.436711 7.729444 34 H 3.569495 4.637168 4.642492 5.932898 6.951385 35 H 2.131019 2.611264 2.421687 3.912598 4.737942 36 C 2.572435 2.976517 2.695979 4.242144 4.989404 37 C 3.083412 3.521142 3.486209 4.560340 5.338382 38 C 4.390084 4.594739 4.351017 5.522175 6.068166 39 C 5.128721 5.141686 4.573480 6.131647 6.460055 40 C 4.843389 4.792215 4.008499 5.908999 6.185624 41 C 3.699126 3.774672 3.050301 5.020113 5.470733 42 H 3.971752 3.978430 3.120620 5.239192 5.614826 43 H 5.765114 5.603551 4.672490 6.692598 6.811864 44 H 6.192357 6.135231 5.528341 7.042951 7.255459 45 H 5.066828 5.296454 5.196259 6.067362 6.619223 46 H 2.866170 3.535176 3.862187 4.416825 5.383887 11 12 13 14 15 11 H 0.000000 12 H 1.800312 0.000000 13 H 1.800628 1.817792 0.000000 14 C 4.796803 5.134248 5.162752 0.000000 15 O 5.888482 6.315867 6.354581 1.224856 0.000000 16 O 3.740388 4.420123 4.465673 1.354983 2.194897 17 C 4.395056 5.398804 5.453065 2.357233 2.540898 18 H 3.826885 5.077298 5.135245 3.258070 3.622981 19 H 5.100503 6.214200 5.997580 2.670328 2.553396 20 H 5.113161 5.937371 6.261834 2.685100 2.555579 21 H 6.993516 6.807743 7.043011 2.595251 2.395290 22 C 7.346619 7.457445 7.150574 2.990444 2.710025 23 C 8.628943 8.748853 8.510960 4.046413 3.415379 24 C 9.503111 9.784093 9.367630 5.026228 4.307870 25 C 9.264945 9.707407 9.049844 5.178903 4.605047 26 C 8.087683 8.567473 7.786319 4.403596 4.107711 27 C 7.048145 7.369887 6.740312 3.245732 3.161736 28 H 6.139130 6.488666 5.723368 2.988492 3.294190 29 H 8.113641 8.728429 7.742088 4.973647 4.808008 30 H 10.133232 10.665467 9.915165 6.175290 5.561535 31 H 10.526018 10.793570 10.436399 5.945251 5.115547 32 H 9.088194 9.073307 9.037375 4.415708 3.724580 33 H 8.459125 7.967267 8.004104 4.635712 4.639501 34 H 7.894226 7.006926 7.043383 5.416014 5.928591 35 H 5.728425 4.619188 4.944432 4.506898 5.417591 36 C 5.985846 5.227517 4.757636 4.939953 5.847976 37 C 6.216844 5.822552 4.961113 4.985246 5.800641 38 C 6.930043 6.575049 5.468548 6.233695 7.040036 39 C 7.404245 6.794986 5.775203 7.259836 8.146236 40 C 7.223702 6.303308 5.610475 7.237572 8.188543 41 C 6.540955 5.514856 5.116124 6.191103 7.146854 42 H 6.714046 5.443113 5.386115 6.522072 7.492121 43 H 7.864141 6.802952 6.202087 8.222897 9.199845 44 H 8.160030 7.607589 6.468126 8.256105 9.129650 45 H 7.372668 7.252938 5.970181 6.572309 7.283667 46 H 6.136243 5.999553 5.121768 4.259532 4.957147 16 17 18 19 20 16 O 0.000000 17 C 1.415733 0.000000 18 H 2.028645 1.104601 0.000000 19 H 2.082758 1.106292 1.800853 0.000000 20 H 2.083330 1.106176 1.800691 1.817574 0.000000 21 H 3.897048 4.718892 5.712075 4.916385 4.605164 22 C 4.257677 5.002639 5.998076 4.764525 5.244243 23 C 5.325640 5.855989 6.916886 5.525240 5.919787 24 C 6.192650 6.550439 7.588546 6.009689 6.677598 25 C 6.181095 6.506872 7.453295 5.821488 6.835238 26 C 5.290003 5.751454 6.610725 5.101812 6.261753 27 C 4.248813 4.951819 5.833964 4.527672 5.449891 28 H 3.768416 4.626228 5.370021 4.293525 5.294112 29 H 5.652270 6.059147 6.792922 5.325202 6.708776 30 H 7.098400 7.309218 8.217671 6.523141 7.652468 31 H 7.118612 7.381024 8.440076 6.825842 7.398953 32 H 5.734923 6.256677 7.342129 6.055462 6.142585 33 H 5.931092 6.949015 7.892039 7.040832 7.003380 34 H 6.436256 7.728462 8.458344 8.007248 7.960836 35 H 5.097761 6.486845 6.974790 7.025722 6.785287 36 C 5.520695 6.902582 7.370375 7.169877 7.472774 37 C 5.560671 6.842646 7.323826 6.906698 7.536738 38 C 6.702320 7.933052 8.329728 7.926113 8.709340 39 C 7.667822 8.958861 9.285430 9.057540 9.715095 40 C 7.649885 9.016998 9.335541 9.271278 9.678164 41 C 6.668614 8.069978 8.446039 8.411130 8.634256 42 H 6.980700 8.396037 8.753199 8.855445 8.862428 43 H 8.590573 9.967652 10.238326 10.272614 10.613881 44 H 8.617347 9.870590 10.153855 9.920759 10.672342 45 H 7.017572 8.135573 8.529625 7.985535 8.971646 46 H 4.921756 6.114643 6.680194 6.060112 6.814616 21 22 23 24 25 21 H 0.000000 22 C 2.157714 0.000000 23 C 2.654861 1.375022 0.000000 24 C 4.000375 2.393067 1.370354 0.000000 25 C 4.765504 2.771276 2.374306 1.370483 0.000000 26 C 4.508875 2.392125 2.728946 2.365935 1.370107 27 C 3.370192 1.374366 2.355435 2.730531 2.375342 28 H 3.724918 2.147260 3.358487 3.825610 3.357199 29 H 5.460990 3.381986 3.825841 3.363056 2.140853 30 H 5.839305 3.868010 3.371001 2.144468 1.096734 31 H 4.691487 3.382969 2.140150 1.096789 2.141333 32 H 2.449104 2.143157 1.097324 2.129909 3.362009 33 H 2.481617 2.753601 2.941839 4.092332 4.888092 34 H 4.040086 4.379336 5.067886 6.149211 6.604243 35 H 4.198133 4.974818 6.047966 7.247892 7.542801 36 C 4.965120 4.769551 5.944418 6.862514 6.810020 37 C 5.239992 4.460306 5.643382 6.333049 6.036244 38 C 6.572618 5.599197 6.710603 7.224489 6.756159 39 C 7.509607 6.772453 7.869866 8.455405 8.062011 40 C 7.324818 6.981822 8.089652 8.859408 8.656784 41 C 6.155001 6.101940 7.224536 8.143499 8.101178 42 H 6.335747 6.630279 7.710232 8.738846 8.832971 43 H 8.265046 8.030945 9.115001 9.902593 9.725480 44 H 8.556671 7.698840 8.759109 9.241818 8.753438 45 H 7.029645 5.751441 6.798255 7.111394 6.456912 46 H 4.608512 3.540836 4.750416 5.372659 5.012540 26 27 28 29 30 26 C 0.000000 27 C 1.370938 0.000000 28 H 2.123168 1.095369 0.000000 29 H 1.096920 2.140273 2.438344 0.000000 30 H 2.143894 3.371711 4.259830 2.471881 0.000000 31 H 3.363031 3.827293 4.922399 4.271873 2.472955 32 H 3.826155 3.356351 4.275364 4.923070 4.266533 33 H 4.775774 3.831913 4.271924 5.715265 5.881749 34 H 6.093150 4.998979 4.927852 6.772099 7.585098 35 H 6.717654 5.403529 4.928939 7.256839 8.594068 36 C 5.811864 4.697921 4.047260 6.104444 7.744004 37 C 4.941835 4.028003 3.303273 5.056145 6.872014 38 C 5.645625 4.979286 4.245776 5.541751 7.452837 39 C 6.989648 6.275651 5.546686 6.907214 8.764099 40 C 7.630253 6.726784 6.021562 7.708111 9.463067 41 C 7.118735 6.050691 5.392592 7.359622 9.006103 42 H 7.910844 6.760856 6.153116 8.241770 9.784928 43 H 8.717279 7.816217 7.116049 8.787768 10.523151 44 H 7.686122 7.105606 6.380439 7.489672 9.366534 45 H 5.331354 4.915120 4.209866 5.040904 7.024357 46 H 3.875491 2.962791 2.226255 4.015752 5.860764 31 32 33 34 35 31 H 0.000000 32 H 2.448179 0.000000 33 H 4.659274 2.687081 0.000000 34 H 6.861546 5.040249 2.418137 0.000000 35 H 8.125223 6.127240 4.036483 2.480678 0.000000 36 C 7.828882 6.350822 4.356695 2.740516 2.167816 37 C 7.339682 6.258774 4.641299 3.534654 3.420271 38 C 8.208581 7.393309 5.789222 4.540956 4.555491 39 C 9.410650 8.459460 6.561921 4.877759 4.784234 40 C 9.797182 8.529134 6.360364 4.326874 3.984744 41 C 9.076431 7.563375 5.335861 3.258551 2.617753 42 H 9.633041 7.912863 5.545862 3.293932 2.356910 43 H 10.818691 9.505758 7.223288 5.035732 4.659490 44 H 10.179192 9.390682 7.539518 5.872457 5.859668 45 H 8.085963 7.594918 6.294454 5.362983 5.522205 46 H 6.412101 5.469407 4.261311 3.768727 3.783853 36 37 38 39 40 36 C 0.000000 37 C 1.373707 0.000000 38 C 2.390743 1.370805 0.000000 39 C 2.767504 2.374128 1.370313 0.000000 40 C 2.389685 2.730208 2.367387 1.370931 0.000000 41 C 1.374750 2.357966 2.732630 2.375593 1.370315 42 H 2.143620 3.358128 3.829383 3.363746 2.131242 43 H 3.380505 3.827014 3.363764 2.141034 1.096832 44 H 3.864384 3.370842 2.143987 1.096880 2.144412 45 H 3.381002 2.140516 1.096872 2.141721 3.364654 46 H 2.139451 1.094326 2.129308 3.360037 3.824385 41 42 43 44 45 41 C 0.000000 42 H 1.096863 0.000000 43 H 2.140057 2.450503 0.000000 44 H 3.371738 4.267852 2.471440 0.000000 45 H 3.829460 4.926216 4.272569 2.472931 0.000000 46 H 3.355171 4.269264 4.921180 4.265139 2.449337 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474315 -0.377544 1.345910 2 6 0 0.639406 -1.402307 2.052060 3 6 0 -0.688981 -1.376292 2.042426 4 6 0 -1.477071 -0.315908 1.331875 5 6 0 -0.665388 0.841601 0.723166 6 6 0 0.715799 0.805500 0.715537 7 6 0 1.666871 1.751901 0.213296 8 8 0 2.857505 1.512072 0.369843 9 8 0 1.361795 2.908678 -0.423023 10 6 0 2.452821 3.698992 -0.858129 11 1 0 2.020775 4.586125 -1.354560 12 1 0 3.066097 4.029307 0.001308 13 1 0 3.073657 3.143899 -1.586257 14 6 0 -1.573276 1.844120 0.249662 15 8 0 -2.773088 1.657207 0.410246 16 8 0 -1.217697 3.001309 -0.358991 17 6 0 -2.273100 3.846962 -0.777673 18 1 0 -1.802608 4.721132 -1.262036 19 1 0 -2.920525 3.331562 -1.511897 20 1 0 -2.868432 4.190715 0.088952 21 1 0 -2.096319 0.136986 2.133129 22 6 0 -2.404948 -1.026844 0.342605 23 6 0 -3.542941 -1.647156 0.801811 24 6 0 -4.385745 -2.310708 -0.050979 25 6 0 -4.101668 -2.367551 -1.390491 26 6 0 -2.969728 -1.757850 -1.863958 27 6 0 -2.132070 -1.097738 -1.002533 28 1 0 -1.237122 -0.616924 -1.412067 29 1 0 -2.732634 -1.796733 -2.934242 30 1 0 -4.773163 -2.897391 -2.076924 31 1 0 -5.287835 -2.796993 0.339797 32 1 0 -3.787046 -1.615420 1.871168 33 1 0 -1.249955 -2.153846 2.573788 34 1 0 1.167701 -2.200174 2.587167 35 1 0 2.101004 0.056539 2.151331 36 6 0 2.363265 -1.138204 0.361572 37 6 0 1.859881 -1.606272 -0.827792 38 6 0 2.646902 -2.306683 -1.704791 39 6 0 3.958041 -2.560063 -1.397430 40 6 0 4.470059 -2.112118 -0.207206 41 6 0 3.676418 -1.411592 0.662945 42 1 0 4.102449 -1.065514 1.612596 43 1 0 5.516326 -2.316882 0.050547 44 1 0 4.590631 -3.123255 -2.094417 45 1 0 2.224070 -2.669029 -2.649802 46 1 0 0.811623 -1.423695 -1.083472 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2654086 0.1813644 0.1304314 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2330.4838211317 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 3.69D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133847/Gau-95070.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999980 0.005986 0.000229 -0.002138 Ang= 0.73 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.21076620 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009359777 -0.008096265 0.006532269 2 6 0.006939846 -0.000489781 0.009111383 3 6 -0.011641144 0.000170865 -0.001176582 4 6 -0.001155697 -0.009469281 0.010678463 5 6 -0.059446396 0.008071173 -0.001077554 6 6 0.027309548 0.005423261 0.053602723 7 6 -0.022416825 -0.008505991 -0.070034574 8 8 -0.006968150 -0.002880297 -0.000520028 9 8 0.018911753 0.003430121 0.028235904 10 6 -0.004216144 -0.001110319 -0.014439252 11 1 -0.004622307 0.000767869 0.007653527 12 1 0.001607575 0.008555051 0.000708695 13 1 0.000914252 -0.008453217 0.002037681 14 6 0.072627572 -0.010442534 -0.009803914 15 8 0.003361226 -0.002449915 0.006274637 16 8 -0.033536426 0.004120152 -0.004950285 17 6 0.014782105 -0.001559752 -0.002340469 18 1 -0.004856531 0.000860359 0.007491452 19 1 -0.002435288 -0.008443053 0.000052275 20 1 -0.001071077 0.008525421 -0.001204443 21 1 0.004982354 0.008817684 -0.003604564 22 6 -0.004780211 -0.018075749 -0.010418960 23 6 -0.003369557 -0.026122580 0.018922981 24 6 0.010505636 -0.000950921 0.028372714 25 6 0.015826952 0.026322991 0.012046183 26 6 0.003110019 0.025511801 -0.015765510 27 6 -0.013240328 0.003580980 -0.028621940 28 1 0.001905965 -0.001769498 0.004406155 29 1 -0.000897779 -0.005255397 0.002977240 30 1 -0.002767476 -0.004882569 -0.002314126 31 1 -0.002302141 -0.000297962 -0.005604311 32 1 0.000994443 0.003580190 -0.004146784 33 1 0.004074894 0.000377392 -0.005817817 34 1 0.003695824 0.000115504 -0.005995546 35 1 0.000767590 0.009353591 -0.006822823 36 6 0.009163390 -0.018631932 -0.000420115 37 6 0.031081167 0.003484467 0.009705447 38 6 0.012094963 0.027894522 0.000791294 39 6 -0.016601769 0.026945557 -0.008486346 40 6 -0.029489909 -0.003014111 -0.007205722 41 6 -0.015848305 -0.027964194 0.000120388 42 1 0.004121533 0.004428551 -0.000986580 43 1 0.005782832 0.000032281 0.001710571 44 1 0.003260168 -0.004954676 0.001331409 45 1 -0.002182674 -0.005654615 -0.000141971 46 1 -0.004615699 -0.000895176 -0.000863174 ------------------------------------------------------------------- Cartesian Forces: Max 0.072627572 RMS 0.015657266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048839855 RMS 0.009263679 Search for a local minimum. Step number 2 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.80D-02 DEPred=-6.35D-02 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 5.0454D-01 9.1780D-01 Trust test= 9.13D-01 RLast= 3.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00448 0.00482 0.00519 0.00865 0.01357 Eigenvalues --- 0.01505 0.01506 0.01669 0.01726 0.01832 Eigenvalues --- 0.01852 0.01857 0.01945 0.02169 0.02170 Eigenvalues --- 0.02341 0.02344 0.02423 0.02428 0.02807 Eigenvalues --- 0.02815 0.02824 0.02828 0.02830 0.02839 Eigenvalues --- 0.02847 0.02849 0.02859 0.02861 0.02862 Eigenvalues --- 0.02862 0.02863 0.02865 0.02866 0.02869 Eigenvalues --- 0.04214 0.04568 0.05876 0.05926 0.07014 Eigenvalues --- 0.07103 0.10151 0.10163 0.10685 0.10686 Eigenvalues --- 0.15686 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16944 0.17481 Eigenvalues --- 0.18417 0.20812 0.20999 0.21999 0.22000 Eigenvalues --- 0.22000 0.22007 0.23471 0.23477 0.23820 Eigenvalues --- 0.24981 0.24992 0.24992 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.27667 0.27835 Eigenvalues --- 0.28601 0.30016 0.30280 0.31695 0.31863 Eigenvalues --- 0.31881 0.31932 0.31939 0.31950 0.31996 Eigenvalues --- 0.32036 0.32256 0.32363 0.33172 0.33208 Eigenvalues --- 0.33234 0.33245 0.33252 0.33254 0.33267 Eigenvalues --- 0.33301 0.33317 0.33506 0.33628 0.33764 Eigenvalues --- 0.43256 0.43369 0.48455 0.50129 0.50141 Eigenvalues --- 0.50189 0.50412 0.50453 0.52060 0.52173 Eigenvalues --- 0.52828 0.56012 0.56127 0.56478 0.56660 Eigenvalues --- 0.56749 0.56894 0.56928 0.57497 0.77239 Eigenvalues --- 0.97902 1.01240 RFO step: Lambda=-7.17897803D-02 EMin= 4.47585689D-03 Quartic linear search produced a step of 0.88794. Iteration 1 RMS(Cart)= 0.26486061 RMS(Int)= 0.01484314 Iteration 2 RMS(Cart)= 0.06112770 RMS(Int)= 0.00079126 Iteration 3 RMS(Cart)= 0.00198418 RMS(Int)= 0.00034216 Iteration 4 RMS(Cart)= 0.00000271 RMS(Int)= 0.00034215 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83198 0.00373 0.00307 0.01525 0.01824 2.85022 R2 2.91061 0.00095 0.00492 0.00054 0.00555 2.91617 R3 2.09570 -0.00647 -0.01338 -0.02001 -0.03339 2.06231 R4 2.88934 0.00426 0.01265 0.01125 0.02389 2.91323 R5 2.51083 0.00010 -0.00613 0.00535 -0.00093 2.50990 R6 2.07184 -0.00607 -0.01405 -0.01685 -0.03089 2.04094 R7 2.83483 0.00350 0.00266 0.01454 0.01709 2.85192 R8 2.07149 -0.00599 -0.01380 -0.01662 -0.03042 2.04107 R9 2.90870 -0.00046 0.00288 -0.00512 -0.00217 2.90652 R10 2.09631 -0.00641 -0.01306 -0.01999 -0.03306 2.06325 R11 2.89384 0.00370 0.01223 0.00901 0.02123 2.91507 R12 2.61100 -0.01100 0.03231 -0.05671 -0.02424 2.58676 R13 2.70799 0.04879 0.09791 0.08308 0.18099 2.88898 R14 2.70730 0.04884 0.09795 0.08302 0.18096 2.88826 R15 2.31415 0.00674 0.01732 -0.00061 0.01671 2.33086 R16 2.56064 -0.00784 -0.01490 -0.01311 -0.02800 2.53263 R17 2.67532 0.00574 0.00273 0.01837 0.02110 2.69642 R18 2.08737 -0.00812 -0.01809 -0.02404 -0.04213 2.04524 R19 2.09056 -0.00797 -0.01692 -0.02428 -0.04120 2.04936 R20 2.09046 -0.00797 -0.01689 -0.02428 -0.04117 2.04929 R21 2.31464 0.00685 0.01730 -0.00039 0.01690 2.33155 R22 2.56055 -0.00780 -0.01485 -0.01299 -0.02784 2.53271 R23 2.67535 0.00581 0.00288 0.01851 0.02140 2.69674 R24 2.08739 -0.00814 -0.01814 -0.02407 -0.04221 2.04518 R25 2.09059 -0.00802 -0.01700 -0.02444 -0.04144 2.04915 R26 2.09037 -0.00792 -0.01679 -0.02411 -0.04090 2.04947 R27 2.59841 0.02504 0.04756 0.03744 0.08499 2.68341 R28 2.59718 0.02515 0.04797 0.03731 0.08528 2.68246 R29 2.58959 0.02507 0.04757 0.03652 0.08409 2.67368 R30 2.07364 -0.00536 -0.01003 -0.01649 -0.02652 2.04712 R31 2.58984 0.02632 0.04926 0.03880 0.08806 2.67790 R32 2.07263 -0.00604 -0.01199 -0.01812 -0.03011 2.04253 R33 2.58913 0.02590 0.04890 0.03790 0.08681 2.67594 R34 2.07253 -0.00607 -0.01177 -0.01839 -0.03016 2.04237 R35 2.59070 0.02566 0.04829 0.03782 0.08611 2.67681 R36 2.07288 -0.00608 -0.01208 -0.01826 -0.03034 2.04254 R37 2.06995 -0.00490 -0.00943 -0.01473 -0.02416 2.04579 R38 2.59593 0.02571 0.04867 0.03822 0.08690 2.68283 R39 2.59790 0.02498 0.04777 0.03705 0.08482 2.68272 R40 2.59045 0.02591 0.04851 0.03837 0.08689 2.67734 R41 2.06798 -0.00473 -0.00910 -0.01416 -0.02326 2.04472 R42 2.58952 0.02582 0.04904 0.03758 0.08662 2.67614 R43 2.07279 -0.00604 -0.01198 -0.01815 -0.03012 2.04266 R44 2.59068 0.02650 0.04952 0.03911 0.08862 2.67930 R45 2.07280 -0.00607 -0.01180 -0.01840 -0.03020 2.04260 R46 2.58952 0.02487 0.04730 0.03612 0.08341 2.67293 R47 2.07271 -0.00601 -0.01185 -0.01807 -0.02991 2.04280 R48 2.07277 -0.00577 -0.01095 -0.01764 -0.02859 2.04419 A1 2.03053 -0.00914 -0.00978 -0.05156 -0.06103 1.96950 A2 1.81344 0.00568 0.01605 0.05212 0.06842 1.88185 A3 1.86197 0.00417 0.00795 0.01992 0.02832 1.89029 A4 1.84926 0.00033 -0.00413 -0.00319 -0.00613 1.84314 A5 1.98774 0.00406 0.00559 0.01874 0.02424 2.01197 A6 1.91107 -0.00520 -0.01618 -0.03482 -0.05176 1.85931 A7 2.14146 0.00327 0.00916 0.01847 0.02741 2.16887 A8 2.04784 -0.00533 -0.01490 -0.03008 -0.04490 2.00294 A9 2.09387 0.00206 0.00574 0.01155 0.01737 2.11124 A10 2.14422 0.00255 0.00774 0.01518 0.02266 2.16688 A11 2.08775 0.00268 0.00711 0.01480 0.02202 2.10977 A12 2.05121 -0.00523 -0.01485 -0.02996 -0.04470 2.00651 A13 2.02846 -0.00832 -0.00809 -0.04834 -0.05620 1.97226 A14 1.81288 0.00527 0.01437 0.05035 0.06486 1.87774 A15 1.87145 0.00400 0.00632 0.01878 0.02536 1.89681 A16 1.84730 0.00039 -0.00398 -0.00149 -0.00447 1.84283 A17 1.99673 0.00304 0.00414 0.01148 0.01547 2.01220 A18 1.89432 -0.00430 -0.01291 -0.02778 -0.04146 1.85286 A19 2.10561 0.00574 -0.00009 0.03248 0.03224 2.13785 A20 1.89935 0.01190 -0.04529 0.09884 0.05335 1.95271 A21 2.27810 -0.01766 0.04530 -0.13168 -0.08647 2.19163 A22 2.10610 0.00570 0.00050 0.03175 0.03220 2.13830 A23 1.90070 0.01276 -0.04510 0.10352 0.05821 1.95891 A24 2.27614 -0.01849 0.04452 -0.13575 -0.09132 2.18482 A25 2.06151 0.01767 0.02155 0.08259 0.10405 2.16556 A26 2.18843 -0.03903 -0.03592 -0.19094 -0.22694 1.96149 A27 2.03322 0.02135 0.01436 0.10826 0.12253 2.15575 A28 2.03464 -0.00692 -0.03074 -0.01607 -0.04681 1.98782 A29 1.85984 -0.00518 -0.01808 -0.02447 -0.04235 1.81749 A30 1.93386 0.00175 0.00816 0.00631 0.01458 1.94844 A31 1.93337 0.00171 0.00813 0.00605 0.01429 1.94766 A32 1.90305 0.00280 0.00705 0.01847 0.02571 1.92876 A33 1.90361 0.00282 0.00711 0.01862 0.02592 1.92953 A34 1.92842 -0.00384 -0.01248 -0.02414 -0.03656 1.89186 A35 2.06068 0.01727 0.02138 0.08046 0.10171 2.16239 A36 2.18908 -0.03870 -0.03556 -0.18944 -0.22513 1.96395 A37 2.03339 0.02142 0.01414 0.10881 0.12282 2.15621 A38 2.03459 -0.00697 -0.03076 -0.01635 -0.04711 1.98748 A39 1.85966 -0.00515 -0.01797 -0.02433 -0.04210 1.81756 A40 1.93292 0.00174 0.00811 0.00630 0.01452 1.94745 A41 1.93386 0.00181 0.00847 0.00654 0.01513 1.94899 A42 1.90386 0.00281 0.00703 0.01858 0.02580 1.92966 A43 1.90376 0.00271 0.00677 0.01792 0.02488 1.92864 A44 1.92812 -0.00386 -0.01253 -0.02418 -0.03666 1.89147 A45 2.08882 -0.00203 -0.00498 -0.00752 -0.01256 2.07627 A46 2.13639 0.00042 0.00239 0.00073 0.00306 2.13944 A47 2.05772 0.00159 0.00252 0.00644 0.00892 2.06664 A48 2.11721 -0.00088 -0.00153 -0.00459 -0.00613 2.11108 A49 2.09037 -0.00058 -0.00210 -0.00343 -0.00554 2.08483 A50 2.07561 0.00146 0.00364 0.00803 0.01166 2.08727 A51 2.09538 0.00043 0.00112 0.00218 0.00331 2.09868 A52 2.09303 -0.00077 -0.00215 -0.00415 -0.00630 2.08673 A53 2.09478 0.00033 0.00102 0.00197 0.00298 2.09777 A54 2.08352 -0.00050 -0.00135 -0.00127 -0.00261 2.08091 A55 2.10003 0.00022 0.00059 0.00043 0.00102 2.10105 A56 2.09964 0.00029 0.00076 0.00084 0.00159 2.10123 A57 2.09663 0.00042 0.00122 0.00233 0.00356 2.10019 A58 2.09437 0.00034 0.00091 0.00196 0.00287 2.09724 A59 2.09219 -0.00076 -0.00213 -0.00429 -0.00643 2.08576 A60 2.11590 -0.00106 -0.00197 -0.00509 -0.00705 2.10885 A61 2.10076 -0.00085 -0.00228 -0.00572 -0.00801 2.09275 A62 2.06649 0.00192 0.00426 0.01081 0.01505 2.08155 A63 2.11048 -0.00092 -0.00119 -0.00426 -0.00551 2.10497 A64 2.10965 -0.00076 -0.00206 -0.00274 -0.00486 2.10480 A65 2.06243 0.00165 0.00314 0.00650 0.00960 2.07203 A66 2.11487 -0.00141 -0.00309 -0.00603 -0.00909 2.10578 A67 2.09031 0.00023 0.00054 0.00008 0.00060 2.09091 A68 2.07800 0.00118 0.00254 0.00592 0.00843 2.08642 A69 2.09476 0.00049 0.00157 0.00262 0.00422 2.09898 A70 2.09285 -0.00074 -0.00226 -0.00403 -0.00630 2.08655 A71 2.09556 0.00025 0.00068 0.00139 0.00207 2.09762 A72 2.08480 -0.00030 -0.00078 -0.00065 -0.00143 2.08338 A73 2.09928 0.00015 0.00041 0.00033 0.00073 2.10001 A74 2.09907 0.00015 0.00037 0.00034 0.00071 2.09978 A75 2.09674 0.00023 0.00041 0.00116 0.00155 2.09829 A76 2.09357 0.00044 0.00143 0.00252 0.00394 2.09751 A77 2.09287 -0.00067 -0.00183 -0.00367 -0.00550 2.08737 A78 2.11259 -0.00067 -0.00125 -0.00359 -0.00485 2.10774 A79 2.09216 -0.00101 -0.00297 -0.00586 -0.00884 2.08332 A80 2.07844 0.00167 0.00422 0.00945 0.01367 2.09211 D1 0.10439 0.00101 0.00366 0.01168 0.01492 0.11931 D2 -3.04352 0.00076 0.00201 0.00125 0.00340 -3.04012 D3 2.12916 0.00049 0.00442 0.01611 0.01881 2.14796 D4 -1.01875 0.00025 0.00278 0.00568 0.00729 -1.01146 D5 -2.13530 -0.00105 -0.00333 0.00882 0.00560 -2.12971 D6 0.99997 -0.00129 -0.00498 -0.00161 -0.00592 0.99405 D7 -0.08546 -0.00107 -0.00254 -0.01188 -0.01404 -0.09950 D8 3.03485 -0.00238 -0.00630 -0.03500 -0.04190 2.99295 D9 -2.09014 -0.00337 -0.01437 -0.04636 -0.06094 -2.15108 D10 1.03017 -0.00467 -0.01813 -0.06948 -0.08880 0.94137 D11 2.09140 0.00048 0.00528 -0.01198 -0.00649 2.08491 D12 -1.07147 -0.00083 0.00152 -0.03510 -0.03435 -1.10582 D13 1.35408 -0.00486 -0.00961 -0.04680 -0.05570 1.29838 D14 -1.74878 -0.00395 -0.00631 -0.03135 -0.03705 -1.78583 D15 -0.91036 0.00080 -0.00735 -0.00883 -0.01615 -0.92650 D16 2.26996 0.00170 -0.00404 0.00662 0.00251 2.27247 D17 -2.97695 0.00139 0.00560 0.00738 0.01238 -2.96457 D18 0.20337 0.00229 0.00890 0.02283 0.03104 0.23441 D19 -0.00655 -0.00024 -0.00099 -0.00257 -0.00367 -0.01022 D20 3.13813 -0.00042 -0.00208 -0.01230 -0.01427 3.12386 D21 3.14152 0.00004 0.00075 0.00827 0.00874 -3.13292 D22 0.00302 -0.00014 -0.00035 -0.00146 -0.00186 0.00115 D23 -0.10640 -0.00059 -0.00255 -0.00696 -0.00920 -0.11560 D24 -2.12732 -0.00033 -0.00318 -0.01392 -0.01553 -2.14285 D25 2.15229 0.00045 0.00229 -0.01337 -0.01111 2.14118 D26 3.03217 -0.00040 -0.00142 0.00265 0.00094 3.03310 D27 1.01125 -0.00014 -0.00205 -0.00432 -0.00540 1.00585 D28 -0.99233 0.00064 0.00342 -0.00377 -0.00097 -0.99329 D29 0.12056 0.00080 0.00246 0.00804 0.01028 0.13083 D30 -3.00580 0.00214 0.00807 0.03166 0.04057 -2.96523 D31 2.12210 0.00312 0.01322 0.04334 0.05661 2.17872 D32 -1.00426 0.00445 0.01884 0.06696 0.08691 -0.91735 D33 -2.07632 -0.00020 -0.00315 0.01448 0.01098 -2.06534 D34 1.08050 0.00114 0.00247 0.03810 0.04128 1.12178 D35 1.34112 0.00400 0.00606 0.03682 0.04252 1.38363 D36 -1.77574 0.00496 0.00980 0.05310 0.06244 -1.71329 D37 -2.66545 -0.00142 0.00379 -0.00341 0.00030 -2.66515 D38 0.50089 -0.00045 0.00753 0.01287 0.02023 0.52112 D39 -0.60727 -0.00201 -0.00763 -0.01738 -0.02443 -0.63170 D40 2.55907 -0.00105 -0.00390 -0.00109 -0.00450 2.55457 D41 -0.02572 0.00002 -0.00024 0.00121 0.00101 -0.02470 D42 -3.14087 0.00111 0.00551 0.02594 0.03022 -3.11064 D43 3.09691 -0.00128 -0.00780 -0.02543 -0.03197 3.06494 D44 -0.01824 -0.00019 -0.00205 -0.00069 -0.00275 -0.02100 D45 0.02204 0.00202 0.00637 0.02853 0.03546 0.05749 D46 -3.12921 0.00062 -0.00016 0.00758 0.00806 -3.12114 D47 -3.10232 0.00321 0.01308 0.05299 0.06543 -3.03689 D48 0.02962 0.00181 0.00656 0.03204 0.03804 0.06766 D49 -0.02240 -0.00246 -0.00768 -0.03560 -0.04382 -0.06622 D50 3.12520 -0.00128 -0.00481 -0.01574 -0.02116 3.10404 D51 3.09516 -0.00348 -0.01259 -0.05849 -0.07048 3.02468 D52 -0.04043 -0.00230 -0.00972 -0.03863 -0.04781 -0.08825 D53 -3.12757 -0.00082 -0.00224 -0.01363 -0.01593 3.13969 D54 0.01994 0.00035 0.00058 0.00599 0.00663 0.02657 D55 3.13456 -0.00002 -0.00006 -0.00045 -0.00051 3.13405 D56 -1.08059 0.00122 0.00222 0.01062 0.01273 -1.06786 D57 1.06613 -0.00127 -0.00240 -0.01158 -0.01387 1.05227 D58 3.11906 0.00123 0.00534 0.01883 0.02426 -3.13987 D59 -0.03205 -0.00016 -0.00109 -0.00194 -0.00312 -0.03517 D60 -3.12436 -0.00001 0.00004 0.00001 0.00004 -3.12432 D61 -1.05598 0.00125 0.00235 0.01131 0.01353 -1.04245 D62 1.09005 -0.00120 -0.00214 -0.01062 -0.01264 1.07742 D63 -3.12371 0.00104 0.00403 0.01631 0.02029 -3.10342 D64 0.01669 0.00127 0.00489 0.01978 0.02461 0.04130 D65 -0.00575 0.00010 0.00046 0.00069 0.00113 -0.00462 D66 3.13465 0.00033 0.00132 0.00415 0.00545 3.14010 D67 3.12431 -0.00104 -0.00410 -0.01597 -0.02021 3.10410 D68 -0.02574 -0.00106 -0.00416 -0.01644 -0.02071 -0.04645 D69 0.00703 -0.00004 -0.00035 0.00022 -0.00010 0.00694 D70 3.14018 -0.00006 -0.00040 -0.00025 -0.00060 3.13958 D71 0.00147 -0.00011 -0.00041 -0.00131 -0.00172 -0.00025 D72 -3.14083 0.00014 0.00058 0.00221 0.00279 -3.13804 D73 -3.13893 -0.00034 -0.00125 -0.00474 -0.00604 3.13821 D74 0.00195 -0.00009 -0.00027 -0.00122 -0.00153 0.00042 D75 0.00169 0.00006 0.00020 0.00097 0.00119 0.00288 D76 -3.14156 0.00017 0.00070 0.00241 0.00312 -3.13843 D77 -3.13919 -0.00020 -0.00078 -0.00255 -0.00335 3.14065 D78 0.00075 -0.00008 -0.00029 -0.00111 -0.00141 -0.00066 D79 -0.00042 0.00000 -0.00008 -0.00007 -0.00015 -0.00057 D80 -3.14127 0.00002 0.00013 -0.00004 0.00009 -3.14119 D81 -3.14036 -0.00011 -0.00058 -0.00151 -0.00209 3.14074 D82 0.00197 -0.00010 -0.00036 -0.00148 -0.00185 0.00012 D83 -0.00406 -0.00000 0.00017 -0.00051 -0.00036 -0.00442 D84 -3.13736 0.00003 0.00025 0.00003 0.00024 -3.13712 D85 3.13680 -0.00002 -0.00005 -0.00054 -0.00059 3.13620 D86 0.00349 0.00001 0.00004 -0.00001 0.00001 0.00350 D87 -3.12386 0.00094 0.00346 0.01468 0.01819 -3.10568 D88 0.01309 0.00049 0.00164 0.00826 0.00996 0.02305 D89 -0.01998 0.00001 0.00014 -0.00055 -0.00043 -0.02041 D90 3.11698 -0.00044 -0.00168 -0.00697 -0.00865 3.10832 D91 3.12272 -0.00115 -0.00425 -0.01786 -0.02215 3.10058 D92 -0.02016 -0.00147 -0.00540 -0.02273 -0.02813 -0.04829 D93 0.01882 -0.00022 -0.00095 -0.00261 -0.00352 0.01530 D94 -3.12406 -0.00054 -0.00210 -0.00747 -0.00950 -3.13357 D95 0.00869 0.00010 0.00036 0.00195 0.00231 0.01100 D96 -3.13931 -0.00001 -0.00006 0.00017 0.00012 -3.13919 D97 -3.12829 0.00055 0.00216 0.00835 0.01054 -3.11776 D98 0.00690 0.00044 0.00175 0.00657 0.00834 0.01524 D99 0.00424 -0.00003 -0.00009 -0.00030 -0.00039 0.00385 D100 3.13770 0.00008 0.00036 0.00104 0.00140 3.13910 D101 -3.13094 0.00008 0.00033 0.00150 0.00185 -3.12909 D102 0.00252 0.00019 0.00078 0.00285 0.00364 0.00616 D103 -0.00537 -0.00018 -0.00072 -0.00284 -0.00358 -0.00894 D104 3.13351 0.00021 0.00083 0.00275 0.00359 3.13711 D105 -3.13882 -0.00029 -0.00117 -0.00419 -0.00537 3.13900 D106 0.00006 0.00010 0.00038 0.00141 0.00180 0.00186 D107 -0.00640 0.00033 0.00129 0.00440 0.00566 -0.00073 D108 3.13647 0.00064 0.00243 0.00924 0.01170 -3.13502 D109 3.13791 -0.00007 -0.00028 -0.00120 -0.00148 3.13643 D110 -0.00241 0.00025 0.00087 0.00364 0.00455 0.00214 Item Value Threshold Converged? Maximum Force 0.048840 0.000450 NO RMS Force 0.009264 0.000300 NO Maximum Displacement 1.599027 0.001800 NO RMS Displacement 0.313368 0.001200 NO Predicted change in Energy=-4.917096D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057480 0.019727 0.004605 2 6 0 0.000028 -0.003505 1.511603 3 6 0 1.125329 -0.003743 2.217128 4 6 0 2.506555 0.006470 1.609094 5 6 0 2.490679 -0.145999 0.078686 6 6 0 1.332246 -0.125774 -0.650273 7 6 0 1.241557 -0.309595 -2.164867 8 8 0 0.180929 -0.406018 -2.787074 9 8 0 2.448266 -0.390110 -2.742393 10 6 0 2.401116 -0.564710 -4.157768 11 1 0 3.441334 -0.601263 -4.454357 12 1 0 1.895670 -1.484591 -4.430584 13 1 0 1.895051 0.261354 -4.645133 14 6 0 3.892182 -0.380805 -0.485078 15 8 0 4.903418 -0.498419 0.211942 16 8 0 3.896569 -0.490553 -1.820820 17 6 0 5.191504 -0.712731 -2.377835 18 1 0 5.016154 -0.757646 -3.444855 19 1 0 5.873081 0.095710 -2.137591 20 1 0 5.625291 -1.641900 -2.024721 21 1 0 3.039229 -0.869070 1.985627 22 6 0 3.271416 1.235970 2.140976 23 6 0 3.844550 1.180588 3.438991 24 6 0 4.515281 2.299473 3.986734 25 6 0 4.625858 3.500210 3.242338 26 6 0 4.054830 3.566513 1.948231 27 6 0 3.381796 2.444731 1.404984 28 1 0 2.955295 2.513104 0.412303 29 1 0 4.130561 4.474699 1.367081 30 1 0 5.140272 4.355274 3.657450 31 1 0 4.946099 2.231370 4.975679 32 1 0 3.768985 0.266928 4.016076 33 1 0 1.102609 -0.004570 3.296978 34 1 0 -0.962717 -0.003063 2.001061 35 1 0 -0.628253 -0.851462 -0.321343 36 6 0 -0.863450 1.259890 -0.430125 37 6 0 -0.294032 2.557704 -0.346665 38 6 0 -1.048695 3.702002 -0.704930 39 6 0 -2.389539 3.565272 -1.139587 40 6 0 -2.970019 2.273535 -1.208046 41 6 0 -2.211859 1.132656 -0.855529 42 1 0 -2.658562 0.149301 -0.915718 43 1 0 -3.993785 2.154413 -1.534050 44 1 0 -2.966900 4.437833 -1.410946 45 1 0 -0.596690 4.681516 -0.636697 46 1 0 0.722209 2.677452 0.005009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508274 0.000000 3 C 2.508953 1.328183 0.000000 4 C 3.024704 2.508443 1.509171 0.000000 5 C 2.554616 2.876960 2.541132 1.538066 0.000000 6 C 1.543169 2.542334 2.877446 2.549751 1.368853 7 C 2.550011 3.892495 4.394194 3.992856 2.573053 8 O 2.834002 4.321269 5.108401 4.990489 3.689869 9 O 3.740685 4.923395 5.147455 4.369910 2.831939 10 C 4.869457 6.182390 6.525460 5.796039 4.258038 11 H 5.701725 6.913218 7.087286 6.165111 4.653976 12 H 5.074314 6.410668 6.854080 6.250932 4.741243 13 H 5.048844 6.447221 6.910382 6.289218 4.778617 14 C 4.000006 4.390668 3.885817 2.540768 1.528783 15 O 4.992191 5.096793 4.305744 2.819911 2.441980 16 O 4.384868 5.150272 4.921563 3.734097 2.388173 17 C 5.810710 6.525501 6.176580 4.860227 3.694610 18 H 6.184241 7.092019 6.911219 5.694239 4.378068 19 H 6.306055 6.915144 6.443184 5.037768 4.051043 20 H 6.258837 6.843501 6.397382 5.064409 4.060521 21 H 3.782064 3.195410 2.113148 1.091827 2.111909 22 C 4.138222 3.554489 2.479593 1.542589 2.602389 23 C 5.326203 4.460634 3.207764 2.552901 3.858037 24 C 6.478020 5.640700 4.464088 3.866008 5.035095 25 C 6.673105 6.055557 5.057909 4.400585 5.278496 26 C 5.767882 5.420064 4.626123 3.896932 4.441229 27 C 4.435124 4.176312 3.427280 2.598620 3.043852 28 H 3.931915 4.034276 3.597317 2.813697 2.719926 29 H 6.264407 6.093972 5.459894 4.760361 5.069519 30 H 7.691351 7.072887 6.098797 5.481271 6.331616 31 H 7.391802 6.438797 5.215709 4.715448 5.971726 32 H 5.549310 4.533272 3.209111 2.730408 4.160242 33 H 3.490862 2.098393 1.080089 2.195482 3.507727 34 H 2.192216 1.080021 2.099196 3.491358 3.954984 35 H 1.091327 2.115055 3.199611 3.780166 3.222645 36 C 1.541617 2.472260 3.544003 4.133572 3.672274 37 C 2.573068 3.177959 3.892125 4.263459 3.904555 38 C 3.878801 4.443379 5.195898 5.625964 5.286619 39 C 4.395289 5.047277 6.029900 6.647711 6.250940 40 C 3.877249 4.626292 5.804282 6.562677 6.109750 41 C 2.572895 3.433164 4.676478 5.441148 4.962013 42 H 2.762139 3.603239 4.914873 5.750957 5.252687 43 H 4.734854 5.466548 6.703305 7.533090 7.066900 44 H 5.476146 6.088467 7.045343 7.662659 7.281187 45 H 4.736485 5.188514 5.749897 6.043986 5.774818 46 H 2.769732 3.158939 3.499254 3.590421 3.332385 6 7 8 9 10 6 C 0.000000 7 C 1.528401 0.000000 8 O 2.443356 1.233438 0.000000 9 O 2.385863 1.340211 2.267833 0.000000 10 C 3.692922 2.319766 2.614041 1.426883 0.000000 11 H 4.375546 3.188394 3.667178 1.990375 1.082292 12 H 4.056425 2.634759 2.608597 2.086442 1.084474 13 H 4.052842 2.627690 2.614571 2.085875 1.084439 14 C 2.577907 3.138881 4.367290 2.679636 3.968092 15 O 3.692634 4.369680 5.595045 3.842863 5.035899 16 O 2.842358 2.683319 3.840152 1.719583 2.775465 17 C 4.268825 3.976174 5.036607 2.786098 3.313056 18 H 4.666919 4.010823 4.892414 2.687486 2.717332 19 H 4.783342 4.649304 5.751013 3.511575 4.070850 20 H 4.755836 4.583863 5.634684 3.489343 4.013170 21 H 3.227111 4.557547 5.582380 4.788821 6.183941 22 C 3.661393 5.004936 6.044246 5.212390 6.608635 23 C 4.973965 6.356056 7.396169 6.528875 7.927189 24 C 6.124979 7.440880 8.484737 7.535752 8.888541 25 C 6.256841 7.430072 8.448066 7.462807 8.731244 26 C 5.272350 6.313184 7.294602 6.343332 7.555462 27 C 3.877142 4.991069 5.995471 5.109651 6.400210 28 H 3.275215 4.188834 5.143383 4.317156 5.537654 29 H 5.750186 6.611389 7.528479 6.586673 7.675323 30 H 7.289536 8.417860 9.423210 8.409730 9.632594 31 H 7.089951 8.436085 9.482774 8.525254 9.885083 32 H 5.278894 6.702561 7.720742 6.917579 8.329131 33 H 3.955782 5.472121 6.166551 6.199471 7.587696 34 H 3.508772 4.723107 4.939285 5.855336 7.040028 35 H 2.116217 2.681118 2.633065 3.941992 4.896679 36 C 2.605688 3.147010 3.069395 4.363089 5.280330 37 C 3.152462 3.726298 3.868441 4.685010 5.615853 38 C 4.508186 4.844542 4.766879 5.755465 6.482910 39 C 5.264497 5.408387 5.009258 6.451232 7.008319 40 C 4.957547 5.032439 4.427393 6.229530 6.753190 41 C 3.766491 3.964913 3.438578 5.253174 5.921602 42 H 4.009074 4.120909 3.445731 5.450450 6.051532 43 H 5.860624 5.820487 5.055107 7.030982 7.427804 44 H 6.315678 6.388864 5.938472 7.376029 7.834926 45 H 5.179866 5.534044 5.577796 6.279100 6.993402 46 H 2.942722 3.728342 4.194818 4.465135 5.537063 11 12 13 14 15 11 H 0.000000 12 H 1.780425 0.000000 13 H 1.780870 1.759078 0.000000 14 C 4.000880 4.557568 4.659073 0.000000 15 O 4.891075 5.618908 5.763567 1.233802 0.000000 16 O 2.674885 3.435488 3.542341 1.340250 2.268464 17 C 2.717989 3.958796 4.117777 2.319686 2.614549 18 H 1.877127 3.352242 3.495757 3.188354 3.667706 19 H 3.430243 4.855406 4.705309 2.623323 2.610276 20 H 3.428662 4.441058 4.940003 2.639038 2.613677 21 H 6.458080 6.546324 6.823048 2.659007 2.599720 22 C 6.848556 7.244276 6.992534 3.145707 3.064753 23 C 8.102007 8.534139 8.366517 4.223569 3.788682 24 C 8.989975 9.593370 9.248171 5.250642 4.714648 25 C 8.801380 9.548607 8.953194 5.430855 5.024875 26 C 7.664194 8.418130 7.685127 4.639910 4.500942 27 C 6.604052 7.190410 6.601626 3.437511 3.521479 28 H 5.798267 6.368511 5.636680 3.171397 3.592297 29 H 7.754326 8.609343 7.674405 5.202234 5.163677 30 H 9.656867 10.490366 9.809411 6.414727 5.957010 31 H 9.960608 10.563677 10.283476 6.144434 5.490607 32 H 8.521112 8.827411 8.861614 4.549190 4.042788 33 H 8.118429 7.907884 7.985976 4.714576 4.920111 34 H 7.837470 7.192451 7.239381 5.467506 6.152874 35 H 5.805683 4.863837 5.128410 4.547820 5.568520 36 C 6.179766 5.581092 5.135435 5.030998 6.063058 37 C 6.387893 6.149255 5.342484 5.116482 6.055198 38 C 7.262001 7.032107 6.002408 6.413261 7.342468 39 C 7.895999 7.395593 6.446893 7.447142 8.457389 40 C 7.740055 6.941411 6.287395 7.393105 8.467060 41 C 6.922184 6.041754 5.655702 6.299771 7.377470 42 H 7.091830 5.980378 5.886976 6.586252 7.672985 43 H 8.450026 7.504528 6.923936 8.349620 9.447022 44 H 8.701741 8.236377 7.179241 8.433476 9.430920 45 H 7.667328 7.656782 6.466387 6.767574 7.602835 46 H 6.166812 6.194683 5.370001 4.431913 5.254663 16 17 18 19 20 16 O 0.000000 17 C 1.427055 0.000000 18 H 1.990552 1.082264 0.000000 19 H 2.085821 1.084362 1.780865 0.000000 20 H 2.087020 1.084535 1.780375 1.758814 0.000000 21 H 3.920121 4.867908 5.780206 5.095336 4.834032 22 C 4.366638 5.282408 6.182243 5.135659 5.583537 23 C 5.519151 6.263737 7.246843 6.032426 6.402313 24 C 6.472614 7.073782 8.051420 6.648876 7.273522 25 C 6.487959 7.046642 7.937267 6.487666 7.428463 26 C 5.539908 6.190219 6.979103 5.660959 6.736338 27 C 4.391662 5.249221 6.037158 4.926889 5.787632 28 H 3.859377 4.815757 5.461008 4.567190 5.507451 29 H 5.905183 6.485324 7.163549 5.873214 7.152015 30 H 7.418914 7.881115 8.752149 7.229343 8.275772 31 H 7.396133 7.924779 8.935576 7.484581 8.029266 32 H 5.887225 6.623096 7.633523 6.505702 6.601570 33 H 5.851005 7.030225 7.831684 7.232013 7.173282 34 H 6.201377 7.586356 8.122456 7.991641 7.892690 35 H 4.780450 6.173976 6.451702 6.816395 6.529403 36 C 5.258884 6.659375 6.908603 7.046390 7.284702 37 C 5.387592 6.701680 6.984870 6.877653 7.449223 38 C 6.578629 7.824868 8.011120 7.935291 8.651082 39 C 7.511920 8.792427 8.879536 9.016915 9.598729 40 C 7.427362 8.769073 8.830081 9.154637 9.480345 41 C 6.393706 7.780273 7.907086 8.251375 8.395599 42 H 6.648185 8.031465 8.131442 8.618862 8.547543 43 H 8.326810 9.659297 9.659723 10.097403 10.352746 44 H 8.459562 9.696532 9.739555 9.875591 10.543510 45 H 6.952828 8.101398 8.305073 8.070950 8.979155 46 H 4.842155 6.094743 6.491489 6.147163 6.842281 21 22 23 24 25 21 H 0.000000 22 C 2.123497 0.000000 23 C 2.638543 1.419997 0.000000 24 C 4.027757 2.466791 1.414852 0.000000 25 C 4.815321 2.859072 2.455557 1.417083 0.000000 26 C 4.550521 2.466235 2.821209 2.443952 1.416044 27 C 3.381682 1.419496 2.439135 2.823353 2.457152 28 H 3.731151 2.172398 3.424501 3.905861 3.431363 29 H 5.489032 3.438954 3.902022 3.426690 2.170607 30 H 5.873938 3.939845 3.435877 2.173790 1.080776 31 H 4.710552 3.439611 2.163091 1.080858 2.171861 32 H 2.438393 2.168552 1.083287 2.165423 3.433222 33 H 2.493492 2.753000 2.990487 4.175010 4.969885 34 H 4.094603 4.413917 5.155433 6.265224 6.711621 35 H 4.332764 5.062392 6.186704 7.412413 7.696918 36 C 5.059568 4.869112 6.094392 7.037054 6.974132 37 C 5.319116 4.543981 5.775423 6.478776 6.162352 38 C 6.696635 5.730956 6.890098 7.411925 6.915359 39 C 7.674755 6.945081 8.094069 8.692408 8.271716 40 C 7.495770 7.158771 8.320327 9.111319 8.888644 41 C 6.297062 6.249482 7.424641 8.370388 8.315780 42 H 6.474542 6.759354 7.894144 8.951050 9.032208 43 H 8.425726 8.193443 9.333754 10.144176 9.946019 44 H 8.704798 7.860322 8.973705 9.470511 8.954449 45 H 7.134808 5.877882 6.970820 7.292633 6.611913 46 H 4.676456 3.624732 4.876663 5.512205 5.137675 26 27 28 29 30 26 C 0.000000 27 C 1.416505 0.000000 28 H 2.162804 1.082586 0.000000 29 H 1.080867 2.163991 2.478045 0.000000 30 H 2.172961 3.437444 4.324199 2.505907 0.000000 31 H 3.426720 3.904155 4.986690 4.326616 2.507269 32 H 3.904478 3.422067 4.323722 4.985303 4.327079 33 H 4.825698 3.843620 4.253526 5.740806 5.953227 34 H 6.157958 5.022131 4.919966 6.811297 7.680183 35 H 6.826473 5.470428 4.969945 7.339283 8.730222 36 C 5.930140 4.774263 4.106464 6.205247 7.895211 37 C 5.019646 4.073421 3.337087 5.117501 6.985404 38 C 5.753572 5.065740 4.323613 5.631605 7.600029 39 C 7.145944 6.406150 5.664157 7.044298 8.962908 40 C 7.809121 6.870428 6.147542 7.867314 9.684189 41 C 7.283963 6.174175 5.496591 7.505700 9.209022 42 H 8.059105 6.865900 6.234308 8.367343 9.971253 43 H 8.882596 7.944898 7.225418 8.933380 10.734359 44 H 7.832494 7.225501 6.488545 7.621860 9.561470 45 H 5.437069 5.000002 4.291737 5.138560 7.173484 46 H 3.958902 3.014547 2.275868 4.086833 5.972830 31 32 33 34 35 31 H 0.000000 32 H 2.483036 0.000000 33 H 4.752882 2.774955 0.000000 34 H 6.982489 5.149969 2.438232 0.000000 35 H 8.284666 6.276918 4.099433 2.495036 0.000000 36 C 7.994833 6.497240 4.399494 2.741454 2.127195 37 C 7.476150 6.386648 4.668190 3.537865 3.425603 38 C 8.388661 7.569522 5.863622 4.588822 4.588894 39 C 9.642995 8.682588 6.679968 4.963114 4.824851 40 C 10.045156 8.759685 6.486240 4.417072 4.004462 41 C 9.297662 7.762249 5.433442 3.318180 2.594202 42 H 9.842481 8.102455 5.649503 3.377380 2.340290 43 H 11.059115 9.727645 7.346650 5.132162 4.672552 44 H 10.405432 9.603185 7.645940 5.948117 5.884993 45 H 8.259811 7.758607 6.349868 5.388601 5.542047 46 H 6.538180 5.584095 4.263215 3.742774 3.792556 36 37 38 39 40 36 C 0.000000 37 C 1.419691 0.000000 38 C 2.464497 1.416788 0.000000 39 C 2.854307 2.456637 1.416151 0.000000 40 C 2.463792 2.825532 2.446452 1.417825 0.000000 41 C 1.419635 2.442901 2.824389 2.455582 1.414454 42 H 2.166018 3.422751 3.906122 3.433854 2.166757 43 H 3.437705 3.906494 3.428706 2.172494 1.081002 44 H 3.935204 3.436830 2.172422 1.080900 2.173790 45 H 3.438220 2.164785 1.080931 2.170992 3.428921 46 H 2.170976 1.082017 2.165599 3.432389 3.907326 41 42 43 44 45 41 C 0.000000 42 H 1.081736 0.000000 43 H 2.163247 2.487093 0.000000 44 H 3.435516 4.328029 2.506722 0.000000 45 H 3.905262 4.986998 4.328019 2.505343 0.000000 46 H 3.425737 4.320752 4.988273 4.325898 2.483456 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510425 -0.411306 1.357394 2 6 0 0.637785 -1.404784 2.082921 3 6 0 -0.690138 -1.380004 2.074325 4 6 0 -1.513544 -0.345473 1.346764 5 6 0 -0.662031 0.783240 0.741307 6 6 0 0.706343 0.748138 0.732482 7 6 0 1.611983 1.850148 0.183480 8 8 0 2.840684 1.852706 0.291451 9 8 0 0.918421 2.836810 -0.401015 10 6 0 1.733280 3.885218 -0.923359 11 1 0 1.025112 4.579060 -1.357452 12 1 0 2.310371 4.369554 -0.143316 13 1 0 2.419263 3.518679 -1.679061 14 6 0 -1.525365 1.936592 0.229831 15 8 0 -2.752556 1.982762 0.348733 16 8 0 -0.797553 2.916643 -0.323396 17 6 0 -1.575451 4.010034 -0.809049 18 1 0 -0.844581 4.687729 -1.230777 19 1 0 -2.281563 3.691225 -1.567738 20 1 0 -2.126944 4.494847 -0.010910 21 1 0 -2.160896 0.137301 2.081578 22 6 0 -2.451125 -1.067120 0.356941 23 6 0 -3.640816 -1.666185 0.849027 24 6 0 -4.507719 -2.378000 -0.013298 25 6 0 -4.199146 -2.504040 -1.390621 26 6 0 -3.013413 -1.912944 -1.890443 27 6 0 -2.147028 -1.203593 -1.022867 28 1 0 -1.247212 -0.754980 -1.424203 29 1 0 -2.763490 -1.999427 -2.938456 30 1 0 -4.861274 -3.044806 -2.051859 31 1 0 -5.409105 -2.822258 0.384687 32 1 0 -3.888625 -1.573713 1.899528 33 1 0 -1.262010 -2.129794 2.600986 34 1 0 1.175757 -2.175180 2.615390 35 1 0 2.171018 0.052120 2.092137 36 6 0 2.416483 -1.185949 0.379861 37 6 0 1.887508 -1.727586 -0.821113 38 6 0 2.709276 -2.476685 -1.699086 39 6 0 4.070095 -2.706151 -1.381280 40 6 0 4.600089 -2.183262 -0.174665 41 6 0 3.778522 -1.430598 0.696658 42 1 0 4.190426 -1.029177 1.612819 43 1 0 5.635973 -2.354071 0.082891 44 1 0 4.697315 -3.279476 -2.049291 45 1 0 2.288552 -2.879029 -2.609866 46 1 0 0.843873 -1.578123 -1.064519 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2477523 0.1833203 0.1273635 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2312.1254530238 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 5.06D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133847/Gau-95070.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999974 0.007122 -0.000276 -0.000512 Ang= 0.82 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12623043 A.U. after 15 cycles NFock= 15 Conv=0.63D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006007494 0.004288215 0.000237693 2 6 0.003352184 -0.001299839 -0.004578648 3 6 0.002260398 -0.000919979 -0.005201926 4 6 -0.002329361 0.003892438 -0.005636193 5 6 0.002335602 0.003491946 0.000283443 6 6 -0.001500526 0.003199238 -0.002310249 7 6 -0.018734435 -0.003498163 -0.004653074 8 8 0.015428771 0.001504641 0.018976213 9 8 -0.185184758 0.016190624 -0.110394920 10 6 -0.004139781 0.000152505 -0.005328804 11 1 0.002392794 -0.000077714 -0.005887577 12 1 -0.003031589 -0.005870438 -0.000976984 13 1 -0.002952220 0.005483111 -0.002825406 14 6 0.011873621 -0.005044398 0.014930519 15 8 -0.023993203 0.003323573 -0.006840373 16 8 0.179356797 -0.009149450 0.119633912 17 6 0.006886757 -0.001335663 0.001873665 18 1 0.004241201 -0.000850914 -0.004639686 19 1 0.003835071 0.005413690 0.001475719 20 1 0.002233734 -0.005989936 0.002283101 21 1 0.004424522 -0.002897371 0.001579298 22 6 0.008566361 0.011736750 0.001945770 23 6 0.002017335 0.017628671 -0.010720654 24 6 -0.009245833 0.001632882 -0.020244288 25 6 -0.011489305 -0.018689540 -0.009270582 26 6 -0.001323713 -0.018725326 0.012469110 27 6 0.007547369 -0.000893276 0.018932321 28 1 -0.000647523 -0.000351495 -0.002492877 29 1 0.000361393 0.003313772 -0.002027325 30 1 0.001770569 0.002836565 0.001381656 31 1 0.001663181 -0.000128623 0.003496307 32 1 0.000420811 -0.002587220 0.001320208 33 1 -0.001395138 0.000384364 0.005320679 34 1 -0.004279999 0.000254642 0.003662615 35 1 -0.003136697 -0.003003469 -0.003535212 36 6 -0.004082169 0.012301560 -0.006203317 37 6 -0.020427610 -0.000791868 -0.007020693 38 6 -0.009017897 -0.020644951 -0.000825222 39 6 0.012020152 -0.019520361 0.006079774 40 6 0.020936644 0.003634580 0.006895569 41 6 0.009981634 0.018451330 0.000944822 42 1 -0.001286862 -0.003157736 -0.001019176 43 1 -0.003558984 -0.000270193 -0.001155781 44 1 -0.001941291 0.002896330 -0.001003735 45 1 0.001521849 0.003577291 0.000067363 46 1 0.002262648 0.000109210 0.001002947 ------------------------------------------------------------------- Cartesian Forces: Max 0.185184758 RMS 0.027113526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.594756269 RMS 0.087502493 Search for a local minimum. Step number 3 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 8.45D-02 DEPred=-4.92D-02 R=-1.72D+00 Trust test=-1.72D+00 RLast= 6.87D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00448 0.00482 0.00516 0.00912 0.01339 Eigenvalues --- 0.01505 0.01506 0.01672 0.01694 0.01781 Eigenvalues --- 0.01841 0.01868 0.01965 0.02169 0.02170 Eigenvalues --- 0.02339 0.02350 0.02375 0.02427 0.02805 Eigenvalues --- 0.02813 0.02825 0.02828 0.02831 0.02839 Eigenvalues --- 0.02847 0.02849 0.02859 0.02861 0.02862 Eigenvalues --- 0.02862 0.02863 0.02865 0.02866 0.02869 Eigenvalues --- 0.04345 0.04735 0.05831 0.06065 0.06789 Eigenvalues --- 0.06890 0.09997 0.10106 0.10799 0.10800 Eigenvalues --- 0.14078 0.15996 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16019 0.16475 0.16902 Eigenvalues --- 0.17286 0.20554 0.20878 0.21999 0.22000 Eigenvalues --- 0.22000 0.22005 0.23469 0.23483 0.23838 Eigenvalues --- 0.24957 0.24959 0.24975 0.24992 0.24997 Eigenvalues --- 0.25000 0.25000 0.25292 0.27866 0.28502 Eigenvalues --- 0.29983 0.30193 0.30568 0.31712 0.31864 Eigenvalues --- 0.31885 0.31932 0.31940 0.31950 0.32007 Eigenvalues --- 0.32036 0.32241 0.32760 0.33172 0.33209 Eigenvalues --- 0.33234 0.33245 0.33252 0.33254 0.33267 Eigenvalues --- 0.33302 0.33317 0.33555 0.33693 0.38020 Eigenvalues --- 0.43369 0.43988 0.48650 0.50129 0.50496 Eigenvalues --- 0.50547 0.50704 0.50745 0.52056 0.52173 Eigenvalues --- 0.56001 0.56121 0.56283 0.56485 0.56685 Eigenvalues --- 0.56749 0.56899 0.56931 0.57938 0.97900 Eigenvalues --- 0.99352 4.45289 RFO step: Lambda=-1.86325022D-01 EMin= 4.47559938D-03 Quartic linear search produced a step of -0.61479. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.409 Iteration 1 RMS(Cart)= 0.19073001 RMS(Int)= 0.00574124 Iteration 2 RMS(Cart)= 0.03268080 RMS(Int)= 0.00025052 Iteration 3 RMS(Cart)= 0.00046495 RMS(Int)= 0.00020019 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00020019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85022 -0.04612 -0.01122 0.00151 -0.00967 2.84055 R2 2.91617 0.03169 -0.00341 0.00870 0.00524 2.92141 R3 2.06231 0.00509 0.02053 -0.01515 0.00537 2.06768 R4 2.91323 -0.00547 -0.01469 0.00870 -0.00599 2.90725 R5 2.50990 -0.07898 0.00057 -0.00819 -0.00755 2.50235 R6 2.04094 0.00548 0.01899 -0.01298 0.00601 2.04696 R7 2.85192 -0.04440 -0.01051 0.00120 -0.00927 2.84265 R8 2.04107 0.00535 0.01870 -0.01281 0.00589 2.04696 R9 2.90652 0.03317 0.00134 0.00469 0.00599 2.91251 R10 2.06325 0.00503 0.02032 -0.01511 0.00521 2.06847 R11 2.91507 -0.00534 -0.01305 0.00707 -0.00598 2.90909 R12 2.58676 0.30333 0.01490 0.00634 0.02117 2.60793 R13 2.88898 0.12371 -0.11127 0.09180 -0.01947 2.86951 R14 2.88826 0.12006 -0.11125 0.09123 -0.02002 2.86824 R15 2.33086 -0.02296 -0.01027 0.00017 -0.01010 2.32076 R16 2.53263 -0.12061 0.01722 -0.02817 -0.01095 2.52168 R17 2.69642 0.01519 -0.01297 0.01599 0.00302 2.69944 R18 2.04524 0.00392 0.02590 -0.01893 0.00698 2.05221 R19 2.04936 0.00664 0.02533 -0.01840 0.00693 2.05629 R20 2.04929 0.00682 0.02531 -0.01837 0.00694 2.05624 R21 2.33155 -0.02385 -0.01039 0.00026 -0.01014 2.32141 R22 2.53271 -0.11860 0.01712 -0.02780 -0.01069 2.52202 R23 2.69674 0.01565 -0.01315 0.01619 0.00303 2.69978 R24 2.04518 0.00392 0.02595 -0.01895 0.00700 2.05218 R25 2.04915 0.00677 0.02548 -0.01850 0.00698 2.05612 R26 2.04947 0.00677 0.02514 -0.01824 0.00690 2.05638 R27 2.68341 -0.01795 -0.05225 0.03180 -0.02045 2.66295 R28 2.68246 -0.01884 -0.05243 0.03166 -0.02077 2.66169 R29 2.67368 -0.01891 -0.05170 0.03105 -0.02064 2.65304 R30 2.04712 0.00286 0.01631 -0.01265 0.00366 2.05078 R31 2.67790 -0.01898 -0.05414 0.03295 -0.02118 2.65671 R32 2.04253 0.00387 0.01851 -0.01389 0.00461 2.04714 R33 2.67594 -0.01919 -0.05337 0.03222 -0.02114 2.65479 R34 2.04237 0.00362 0.01854 -0.01410 0.00444 2.04681 R35 2.67681 -0.01878 -0.05294 0.03212 -0.02082 2.65598 R36 2.04254 0.00390 0.01865 -0.01400 0.00465 2.04719 R37 2.04579 0.00252 0.01485 -0.01137 0.00348 2.04927 R38 2.68283 -0.01812 -0.05342 0.03253 -0.02090 2.66193 R39 2.68272 -0.01895 -0.05215 0.03142 -0.02072 2.66200 R40 2.67734 -0.01941 -0.05342 0.03248 -0.02095 2.65639 R41 2.04472 0.00246 0.01430 -0.01094 0.00337 2.04808 R42 2.67614 -0.01879 -0.05325 0.03206 -0.02120 2.65494 R43 2.04266 0.00388 0.01852 -0.01391 0.00461 2.04727 R44 2.67930 -0.01965 -0.05448 0.03312 -0.02135 2.65795 R45 2.04260 0.00363 0.01857 -0.01411 0.00445 2.04706 R46 2.67293 -0.01826 -0.05128 0.03080 -0.02047 2.65246 R47 2.04280 0.00375 0.01839 -0.01386 0.00453 2.04733 R48 2.04419 0.00346 0.01757 -0.01348 0.00409 2.04828 A1 1.96950 0.09727 0.03752 -0.01197 0.02538 1.99488 A2 1.88185 -0.01358 -0.04206 0.03311 -0.00909 1.87276 A3 1.89029 -0.04500 -0.01741 0.00633 -0.01129 1.87900 A4 1.84314 -0.02384 0.00377 -0.00699 -0.00391 1.83923 A5 2.01197 -0.03473 -0.01490 0.00528 -0.00953 2.00244 A6 1.85931 0.01760 0.03182 -0.02451 0.00769 1.86700 A7 2.16887 -0.00140 -0.01685 0.00830 -0.00847 2.16040 A8 2.00294 0.00205 0.02761 -0.01956 0.00802 2.01096 A9 2.11124 -0.00080 -0.01068 0.01113 0.00042 2.11166 A10 2.16688 0.00042 -0.01393 0.00616 -0.00768 2.15920 A11 2.10977 -0.00157 -0.01354 0.01343 -0.00014 2.10963 A12 2.00651 0.00111 0.02748 -0.01963 0.00782 2.01433 A13 1.97226 0.09570 0.03455 -0.00984 0.02458 1.99684 A14 1.87774 -0.01873 -0.03987 0.02973 -0.01018 1.86756 A15 1.89681 -0.03939 -0.01559 0.00676 -0.00899 1.88782 A16 1.84283 -0.02308 0.00275 -0.00602 -0.00383 1.83900 A17 2.01220 -0.03545 -0.00951 0.00014 -0.00925 2.00295 A18 1.85286 0.01770 0.02549 -0.01933 0.00655 1.85941 A19 2.13785 -0.09594 -0.01982 0.00291 -0.01678 2.12107 A20 1.95271 -0.49910 -0.03280 -0.04903 -0.08172 1.87098 A21 2.19163 0.59476 0.05316 0.04537 0.09855 2.29018 A22 2.13830 -0.09568 -0.01980 0.00274 -0.01699 2.12131 A23 1.95891 -0.49844 -0.03579 -0.04561 -0.08130 1.87761 A24 2.18482 0.59419 0.05615 0.04228 0.09846 2.28328 A25 2.16556 -0.18738 -0.06397 0.01939 -0.04456 2.12101 A26 1.96149 0.35534 0.13952 -0.06025 0.07930 2.04079 A27 2.15575 -0.16721 -0.07533 0.04084 -0.03447 2.12129 A28 1.98782 -0.03036 0.02878 -0.02243 0.00635 1.99418 A29 1.81749 0.00805 0.02604 -0.01702 0.00893 1.82642 A30 1.94844 -0.00215 -0.00896 0.00502 -0.00401 1.94443 A31 1.94766 -0.00167 -0.00878 0.00496 -0.00389 1.94377 A32 1.92876 -0.00169 -0.01581 0.01327 -0.00262 1.92614 A33 1.92953 -0.00251 -0.01594 0.01313 -0.00289 1.92664 A34 1.89186 0.00005 0.02248 -0.01812 0.00432 1.89618 A35 2.16239 -0.19019 -0.06253 0.01717 -0.04528 2.11711 A36 1.96395 0.36188 0.13841 -0.05776 0.08072 2.04467 A37 2.15621 -0.17136 -0.07551 0.04020 -0.03523 2.12098 A38 1.98748 -0.03153 0.02896 -0.02288 0.00608 1.99356 A39 1.81756 0.00805 0.02589 -0.01690 0.00889 1.82645 A40 1.94745 -0.00188 -0.00893 0.00507 -0.00392 1.94353 A41 1.94899 -0.00184 -0.00930 0.00531 -0.00406 1.94494 A42 1.92966 -0.00219 -0.01586 0.01319 -0.00276 1.92690 A43 1.92864 -0.00209 -0.01530 0.01274 -0.00265 1.92599 A44 1.89147 0.00002 0.02254 -0.01816 0.00433 1.89580 A45 2.07627 0.00049 0.00772 -0.00595 0.00181 2.07807 A46 2.13944 -0.00100 -0.00188 0.00056 -0.00128 2.13817 A47 2.06664 0.00051 -0.00548 0.00498 -0.00048 2.06617 A48 2.11108 -0.00048 0.00377 -0.00351 0.00025 2.11133 A49 2.08483 0.00032 0.00341 -0.00256 0.00085 2.08568 A50 2.08727 0.00015 -0.00717 0.00606 -0.00110 2.08617 A51 2.09868 -0.00026 -0.00203 0.00161 -0.00042 2.09826 A52 2.08673 0.00029 0.00387 -0.00309 0.00079 2.08752 A53 2.09777 -0.00002 -0.00184 0.00147 -0.00036 2.09740 A54 2.08091 0.00079 0.00161 -0.00092 0.00068 2.08159 A55 2.10105 -0.00041 -0.00063 0.00031 -0.00032 2.10073 A56 2.10123 -0.00038 -0.00098 0.00061 -0.00036 2.10087 A57 2.10019 -0.00019 -0.00219 0.00174 -0.00046 2.09973 A58 2.09724 -0.00002 -0.00176 0.00146 -0.00030 2.09694 A59 2.08576 0.00021 0.00395 -0.00320 0.00076 2.08652 A60 2.10885 -0.00037 0.00433 -0.00390 0.00042 2.10928 A61 2.09275 -0.00018 0.00493 -0.00429 0.00065 2.09340 A62 2.08155 0.00055 -0.00926 0.00818 -0.00107 2.08048 A63 2.10497 0.00159 0.00339 -0.00287 0.00056 2.10552 A64 2.10480 -0.00180 0.00299 -0.00268 0.00035 2.10514 A65 2.07203 0.00021 -0.00590 0.00505 -0.00084 2.07119 A66 2.10578 -0.00014 0.00559 -0.00466 0.00092 2.10670 A67 2.09091 -0.00012 -0.00037 0.00011 -0.00024 2.09067 A68 2.08642 0.00025 -0.00518 0.00450 -0.00067 2.08575 A69 2.09898 -0.00022 -0.00259 0.00199 -0.00061 2.09837 A70 2.08655 0.00028 0.00387 -0.00302 0.00086 2.08741 A71 2.09762 -0.00006 -0.00127 0.00102 -0.00024 2.09738 A72 2.08338 0.00062 0.00088 -0.00045 0.00043 2.08381 A73 2.10001 -0.00027 -0.00045 0.00024 -0.00021 2.09980 A74 2.09978 -0.00035 -0.00043 0.00022 -0.00022 2.09956 A75 2.09829 -0.00015 -0.00096 0.00081 -0.00013 2.09816 A76 2.09751 -0.00008 -0.00242 0.00190 -0.00052 2.09699 A77 2.08737 0.00022 0.00338 -0.00272 0.00066 2.08803 A78 2.10774 -0.00033 0.00298 -0.00275 0.00024 2.10797 A79 2.08332 0.00030 0.00543 -0.00436 0.00108 2.08440 A80 2.09211 0.00003 -0.00840 0.00709 -0.00131 2.09079 D1 0.11931 0.00377 -0.00917 0.00946 0.00053 0.11984 D2 -3.04012 -0.00578 -0.00209 0.00079 -0.00138 -3.04150 D3 2.14796 0.02112 -0.01156 0.01492 0.00431 2.15227 D4 -1.01146 0.01158 -0.00448 0.00625 0.00240 -1.00907 D5 -2.12971 0.01185 -0.00344 0.00649 0.00304 -2.12667 D6 0.99405 0.00231 0.00364 -0.00218 0.00112 0.99518 D7 -0.09950 0.00638 0.00863 -0.00719 0.00121 -0.09829 D8 2.99295 0.02451 0.02576 -0.01854 0.00758 3.00054 D9 -2.15108 -0.01441 0.03747 -0.03650 0.00106 -2.15002 D10 0.94137 0.00372 0.05459 -0.04785 0.00743 0.94881 D11 2.08491 -0.00073 0.00399 -0.00437 -0.00054 2.08437 D12 -1.10582 0.01740 0.02112 -0.01571 0.00583 -1.09999 D13 1.29838 0.03092 0.03425 -0.02286 0.01104 1.30942 D14 -1.78583 0.03092 0.02278 -0.01276 0.00973 -1.77610 D15 -0.92650 -0.03541 0.00993 -0.01615 -0.00626 -0.93277 D16 2.27247 -0.03541 -0.00154 -0.00605 -0.00757 2.26490 D17 -2.96457 0.00213 -0.00761 0.00617 -0.00114 -2.96570 D18 0.23441 0.00213 -0.01908 0.01628 -0.00245 0.23196 D19 -0.01022 -0.00231 0.00226 -0.00276 -0.00043 -0.01065 D20 3.12386 -0.00971 0.00877 -0.01026 -0.00157 3.12229 D21 -3.13292 0.00776 -0.00537 0.00672 0.00152 -3.13140 D22 0.00115 0.00037 0.00114 -0.00079 0.00038 0.00153 D23 -0.11560 -0.00383 0.00566 -0.00618 -0.00073 -0.11634 D24 -2.14285 -0.01757 0.00955 -0.01198 -0.00333 -2.14618 D25 2.14118 -0.00878 0.00683 -0.00813 -0.00134 2.13984 D26 3.03310 0.00318 -0.00058 0.00080 0.00038 3.03348 D27 1.00585 -0.01056 0.00332 -0.00500 -0.00222 1.00364 D28 -0.99329 -0.00177 0.00060 -0.00115 -0.00023 -0.99353 D29 0.13083 -0.00022 -0.00632 0.00742 0.00127 0.13211 D30 -2.96523 -0.00955 -0.02494 0.02327 -0.00236 -2.96759 D31 2.17872 0.01381 -0.03481 0.03441 -0.00033 2.17838 D32 -0.91735 0.00447 -0.05343 0.05026 -0.00396 -0.92131 D33 -2.06534 0.00064 -0.00675 0.00656 0.00013 -2.06521 D34 1.12178 -0.00869 -0.02538 0.02241 -0.00350 1.11828 D35 1.38363 -0.03301 -0.02614 0.01531 -0.01064 1.37299 D36 -1.71329 -0.03292 -0.03839 0.02605 -0.01209 -1.72539 D37 -2.66515 0.03518 -0.00018 0.00784 0.00770 -2.65744 D38 0.52112 0.03527 -0.01244 0.01858 0.00625 0.52736 D39 -0.63170 -0.00136 0.01502 -0.01254 0.00216 -0.62954 D40 2.55457 -0.00127 0.00277 -0.00180 0.00070 2.55527 D41 -0.02470 -0.00327 -0.00062 -0.00087 -0.00150 -0.02620 D42 -3.11064 0.01088 -0.01858 0.01468 -0.00327 -3.11391 D43 3.06494 -0.02516 0.01965 -0.02167 -0.00277 3.06217 D44 -0.02100 -0.01101 0.00169 -0.00612 -0.00454 -0.02554 D45 0.05749 -0.00765 -0.02180 0.01776 -0.00439 0.05310 D46 -3.12114 -0.00036 -0.00496 0.00705 0.00164 -3.11950 D47 -3.03689 0.00566 -0.04022 0.03565 -0.00412 -3.04101 D48 0.06766 0.01294 -0.02338 0.02494 0.00191 0.06957 D49 -0.06622 -0.00179 0.02694 -0.02678 0.00048 -0.06573 D50 3.10404 -0.02848 0.01301 -0.02619 -0.01277 3.09127 D51 3.02468 -0.00743 0.04333 -0.03991 0.00301 3.02769 D52 -0.08825 -0.03413 0.02939 -0.03931 -0.01024 -0.09849 D53 3.13969 0.01444 0.00980 -0.00237 0.00751 -3.13599 D54 0.02657 -0.01162 -0.00408 -0.00139 -0.00555 0.02102 D55 3.13405 -0.00059 0.00032 -0.00054 -0.00022 3.13383 D56 -1.06786 0.00109 -0.00782 0.00769 -0.00009 -1.06795 D57 1.05227 -0.00154 0.00852 -0.00858 -0.00009 1.05217 D58 -3.13987 -0.00271 -0.01491 0.01156 -0.00345 3.13987 D59 -0.03517 0.00402 0.00192 0.00034 0.00235 -0.03281 D60 -3.12432 0.00004 -0.00003 0.00001 -0.00002 -3.12434 D61 -1.04245 0.00126 -0.00832 0.00824 -0.00003 -1.04248 D62 1.07742 -0.00134 0.00777 -0.00780 -0.00007 1.07734 D63 -3.10342 0.00042 -0.01247 0.01105 -0.00140 -3.10482 D64 0.04130 0.00049 -0.01513 0.01340 -0.00170 0.03960 D65 -0.00462 0.00029 -0.00069 0.00066 -0.00003 -0.00465 D66 3.14010 0.00037 -0.00335 0.00301 -0.00033 3.13977 D67 3.10410 -0.00029 0.01242 -0.01096 0.00154 3.10563 D68 -0.04645 -0.00041 0.01273 -0.01129 0.00150 -0.04495 D69 0.00694 -0.00019 0.00006 -0.00001 0.00003 0.00697 D70 3.13958 -0.00032 0.00037 -0.00034 -0.00001 3.13957 D71 -0.00025 -0.00017 0.00106 -0.00099 0.00007 -0.00018 D72 -3.13804 -0.00001 -0.00172 0.00147 -0.00025 -3.13829 D73 3.13821 -0.00025 0.00371 -0.00336 0.00037 3.13859 D74 0.00042 -0.00009 0.00094 -0.00090 0.00006 0.00048 D75 0.00288 -0.00005 -0.00073 0.00063 -0.00011 0.00277 D76 -3.13843 0.00011 -0.00192 0.00170 -0.00023 -3.13866 D77 3.14065 -0.00021 0.00206 -0.00186 0.00021 3.14086 D78 -0.00066 -0.00004 0.00087 -0.00079 0.00009 -0.00057 D79 -0.00057 0.00014 0.00009 0.00002 0.00011 -0.00046 D80 -3.14119 0.00015 -0.00005 0.00007 0.00002 -3.14116 D81 3.14074 -0.00002 0.00128 -0.00105 0.00023 3.14097 D82 0.00012 -0.00001 0.00114 -0.00100 0.00014 0.00026 D83 -0.00442 -0.00002 0.00022 -0.00031 -0.00008 -0.00449 D84 -3.13712 0.00011 -0.00015 0.00008 -0.00005 -3.13716 D85 3.13620 -0.00003 0.00037 -0.00036 0.00001 3.13621 D86 0.00350 0.00010 -0.00001 0.00004 0.00004 0.00354 D87 -3.10568 0.00033 -0.01118 0.00997 -0.00123 -3.10691 D88 0.02305 0.00007 -0.00612 0.00552 -0.00064 0.02241 D89 -0.02041 0.00027 0.00026 -0.00019 0.00009 -0.02032 D90 3.10832 0.00000 0.00532 -0.00464 0.00068 3.10900 D91 3.10058 -0.00027 0.01362 -0.01210 0.00153 3.10211 D92 -0.04829 -0.00045 0.01730 -0.01540 0.00189 -0.04639 D93 0.01530 -0.00031 0.00216 -0.00194 0.00020 0.01550 D94 -3.13357 -0.00049 0.00584 -0.00524 0.00057 -3.13300 D95 0.01100 -0.00007 -0.00142 0.00125 -0.00018 0.01083 D96 -3.13919 -0.00005 -0.00007 0.00007 -0.00001 -3.13919 D97 -3.11776 0.00020 -0.00648 0.00572 -0.00077 -3.11853 D98 0.01524 0.00021 -0.00513 0.00454 -0.00060 0.01464 D99 0.00385 -0.00009 0.00024 -0.00025 -0.00001 0.00384 D100 3.13910 0.00006 -0.00086 0.00074 -0.00012 3.13898 D101 -3.12909 -0.00011 -0.00114 0.00095 -0.00019 -3.12928 D102 0.00616 0.00004 -0.00224 0.00195 -0.00030 0.00586 D103 -0.00894 0.00005 0.00220 -0.00189 0.00031 -0.00863 D104 3.13711 0.00019 -0.00221 0.00198 -0.00024 3.13687 D105 3.13900 -0.00010 0.00330 -0.00289 0.00042 3.13941 D106 0.00186 0.00004 -0.00111 0.00098 -0.00013 0.00173 D107 -0.00073 0.00016 -0.00348 0.00305 -0.00042 -0.00115 D108 -3.13502 0.00034 -0.00719 0.00641 -0.00079 -3.13581 D109 3.13643 0.00002 0.00091 -0.00079 0.00013 3.13655 D110 0.00214 0.00020 -0.00280 0.00257 -0.00025 0.00190 Item Value Threshold Converged? Maximum Force 0.594756 0.000450 NO RMS Force 0.087502 0.000300 NO Maximum Displacement 1.124854 0.001800 NO RMS Displacement 0.219933 0.001200 NO Predicted change in Energy=-1.057341D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019734 0.004168 -0.029537 2 6 0 0.024555 -0.023897 1.472703 3 6 0 1.146301 -0.023325 2.176380 4 6 0 2.518458 -0.007816 1.560136 5 6 0 2.529418 -0.155280 0.026009 6 6 0 1.361801 -0.134159 -0.709370 7 6 0 1.125378 -0.290185 -2.200508 8 8 0 -0.008497 -0.360436 -2.666992 9 8 0 2.206434 -0.365727 -2.979143 10 6 0 1.918397 -0.504400 -4.371393 11 1 0 2.892095 -0.542213 -4.850811 12 1 0 1.361557 -1.417321 -4.572770 13 1 0 1.345068 0.342077 -4.743901 14 6 0 3.972773 -0.369635 -0.394170 15 8 0 4.873364 -0.455614 0.436857 16 8 0 4.214314 -0.496717 -1.700560 17 6 0 5.591537 -0.693379 -2.025598 18 1 0 5.611401 -0.757872 -3.109465 19 1 0 6.202177 0.139832 -1.683929 20 1 0 5.977167 -1.610506 -1.584784 21 1 0 3.049784 -0.886272 1.939775 22 6 0 3.270772 1.224237 2.094822 23 6 0 3.833045 1.175893 3.386055 24 6 0 4.489386 2.291181 3.930450 25 6 0 4.595928 3.481042 3.189263 26 6 0 4.036087 3.540892 1.902168 27 6 0 3.377542 2.422648 1.362500 28 1 0 2.955560 2.487248 0.365636 29 1 0 4.110224 4.450457 1.318393 30 1 0 5.104165 4.341984 3.605956 31 1 0 4.916313 2.228605 4.924108 32 1 0 3.759780 0.262170 3.966964 33 1 0 1.123100 -0.026293 3.259334 34 1 0 -0.941349 -0.025918 1.962959 35 1 0 -0.591943 -0.869971 -0.354598 36 6 0 -0.822164 1.247737 -0.449614 37 6 0 -0.252552 2.533061 -0.361664 38 6 0 -0.998434 3.673791 -0.705748 39 6 0 -2.331292 3.545581 -1.131059 40 6 0 -2.912490 2.266862 -1.204573 41 6 0 -2.162790 1.129646 -0.865695 42 1 0 -2.615856 0.147077 -0.929981 43 1 0 -3.940726 2.154218 -1.526750 44 1 0 -2.908063 4.423946 -1.394224 45 1 0 -0.541799 4.653567 -0.633532 46 1 0 0.767780 2.647180 -0.014508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503154 0.000000 3 C 2.495288 1.324189 0.000000 4 C 2.994932 2.495487 1.504265 0.000000 5 C 2.554737 2.895604 2.560179 1.541236 0.000000 6 C 1.545945 2.561606 2.895907 2.550387 1.380058 7 C 2.472052 3.843852 4.385066 4.020304 2.635699 8 O 2.662561 4.153483 4.990536 4.937454 3.706124 9 O 3.713869 4.969545 5.274518 4.564045 3.029777 10 C 4.781914 6.162059 6.610665 5.982449 4.453356 11 H 5.658795 6.962633 7.259370 6.444022 4.905571 12 H 4.956770 6.346412 6.894968 6.398254 4.909727 13 H 4.919563 6.365835 6.932771 6.421850 4.939848 14 C 4.026512 4.381002 3.836222 2.462774 1.518478 15 O 4.936732 4.976977 4.135675 2.647236 2.398558 16 O 4.579341 5.277047 4.966635 3.707706 2.436492 17 C 5.996431 6.608903 6.153512 4.771928 3.724945 18 H 6.463462 7.262770 6.958221 5.651022 4.437673 19 H 6.439534 6.939319 6.363214 4.910758 4.062037 20 H 6.402249 6.877438 6.324774 4.941842 4.074226 21 H 3.754066 3.180229 2.103309 1.094585 2.113677 22 C 4.102304 3.533100 2.465043 1.539423 2.594737 23 C 5.280446 4.427755 3.181200 2.542300 3.842054 24 C 6.422156 5.597751 4.428308 3.845560 5.007125 25 C 6.614655 6.010709 5.020602 4.375165 5.243994 26 C 5.717480 5.383730 4.596705 3.874728 4.410409 27 C 4.396396 4.152137 3.409342 2.585390 3.025100 28 H 3.895410 4.015250 3.585413 2.800577 2.698128 29 H 6.216345 6.061051 5.434676 4.740080 5.038057 30 H 7.634644 7.029518 6.063357 5.458207 6.298470 31 H 7.338343 6.396504 5.180172 4.697616 5.947398 32 H 5.506660 4.500564 3.180875 2.721506 4.149600 33 H 3.481906 2.097346 1.083207 2.198782 3.528280 34 H 2.195523 1.083202 2.098533 3.483226 3.976774 35 H 1.094170 2.105929 3.184988 3.752880 3.224676 36 C 1.538448 2.455461 3.519417 4.095762 3.664393 37 C 2.561213 3.159070 3.864397 4.222306 3.888036 38 C 3.857622 4.411921 5.155115 5.572880 5.257660 39 C 4.370155 5.007071 5.980794 6.587051 6.217852 40 C 3.855974 4.587114 5.757568 6.504843 6.082390 41 C 2.560966 3.403416 4.640435 5.393751 4.946006 42 H 2.751559 3.574058 4.881838 5.708402 5.242059 43 H 4.715776 5.428108 6.658281 7.478256 7.043267 44 H 5.453371 6.050026 6.997521 7.603676 7.249315 45 H 4.717443 5.160974 5.711270 5.992149 5.743899 46 H 2.757882 3.146241 3.474891 3.548716 3.310406 6 7 8 9 10 6 C 0.000000 7 C 1.517805 0.000000 8 O 2.400250 1.228093 0.000000 9 O 2.432879 1.334415 2.236825 0.000000 10 C 3.722538 2.321100 2.576554 1.428480 0.000000 11 H 4.433942 3.195139 3.635319 2.001104 1.085983 12 H 4.070917 2.637014 2.574111 2.087897 1.088139 13 H 4.062576 2.629994 2.576668 2.087417 1.088114 14 C 2.640451 3.372956 4.584356 3.130823 4.478496 15 O 3.707863 4.585898 5.785801 4.334703 5.643888 16 O 3.041502 3.135942 4.334131 2.384012 3.522022 17 C 4.464958 4.487732 5.646469 3.532071 4.362387 18 H 4.920221 4.601015 5.651282 3.429950 3.910880 19 H 4.945107 5.121100 6.307864 4.230737 5.097869 20 H 4.924181 5.065790 6.209833 4.208580 5.046016 21 H 3.230005 4.604411 5.554447 5.017764 6.423138 22 C 3.654163 5.034487 5.994970 5.422723 6.828546 23 C 4.959415 6.378914 7.331926 6.748200 8.165002 24 C 6.098524 7.454438 8.413576 7.746838 9.129395 25 C 6.223230 7.437506 8.381730 7.652225 8.956363 26 C 5.241940 6.323079 7.242668 6.514330 7.759289 27 C 3.859161 5.012658 5.953791 5.291162 6.601079 28 H 3.250766 4.201047 5.108010 4.459619 5.697816 29 H 5.717024 6.615562 7.482770 6.729700 7.856741 30 H 7.256941 8.426314 9.359591 8.597844 9.862791 31 H 7.067764 8.454327 9.411784 8.748450 10.142147 32 H 5.270245 6.729256 7.654862 7.145316 8.573594 33 H 3.977339 5.466217 6.042640 6.340933 7.686942 34 H 3.529527 4.655712 4.734824 5.869274 6.966427 35 H 2.117639 2.587030 2.438688 3.869549 4.750799 36 C 2.597462 3.037063 2.857453 4.263119 5.095194 37 C 3.137052 3.640158 3.707617 4.615277 5.478787 38 C 4.480089 4.738986 4.593630 5.635353 6.277111 39 C 5.230415 5.273081 4.797024 6.269346 6.705368 40 C 4.927443 4.882085 4.180257 6.023538 6.406724 41 C 3.747583 3.822262 3.178992 5.078673 5.622820 42 H 3.993685 3.975207 3.173815 5.264648 5.729502 43 H 5.832801 5.665197 4.804796 6.800526 7.034882 44 H 6.283079 6.256338 5.737398 7.184081 7.513112 45 H 5.152840 5.447529 5.436874 6.184496 6.828528 46 H 2.927719 3.678938 4.084609 4.465019 5.498984 11 12 13 14 15 11 H 0.000000 12 H 1.784843 0.000000 13 H 1.785131 1.767778 0.000000 14 C 4.589041 5.037539 5.131426 0.000000 15 O 5.647331 6.193063 6.318658 1.228438 0.000000 16 O 3.416784 4.151545 4.265920 1.334596 2.237093 17 C 3.910455 4.990481 5.147217 2.320940 2.576041 18 H 3.236265 4.542830 4.699241 3.195099 3.634895 19 H 4.631519 5.848224 5.744201 2.625505 2.572554 20 H 4.617992 5.501749 5.937083 2.641007 2.576663 21 H 6.801124 6.748730 7.006170 2.562444 2.402014 22 C 7.176737 7.421571 7.159238 3.037814 2.852902 23 C 8.466596 8.727881 8.542920 4.086353 3.527301 24 C 9.364294 9.789844 9.430276 5.103838 4.460663 25 C 9.150542 9.731612 9.129966 5.296888 4.811442 26 C 7.973906 8.582645 7.851384 4.535349 4.338229 27 C 6.901543 7.350986 6.763717 3.352168 3.373231 28 H 6.032659 6.494178 5.770859 3.126308 3.513329 29 H 8.029301 8.757385 7.827917 5.117133 5.042720 30 H 10.013268 10.680275 9.992506 6.283344 5.754425 31 H 10.359726 10.775888 10.477747 5.993763 5.228987 32 H 8.896800 9.027692 9.039712 4.411806 3.770536 33 H 8.316848 7.958246 8.014783 4.646140 4.713298 34 H 7.835133 7.067895 7.095428 5.461025 6.026982 35 H 5.697532 4.680676 4.948440 4.592225 5.537840 36 C 6.030769 5.373229 4.894692 5.060671 6.010513 37 C 6.284787 5.995354 5.153329 5.126409 5.987055 38 C 7.077602 6.814898 5.735764 6.415549 7.268806 39 C 7.604630 7.079047 6.068829 7.457423 8.388980 40 C 7.408048 6.571563 5.861607 7.417191 8.409857 41 C 6.650423 5.714059 5.288271 6.333665 7.329198 42 H 6.795996 5.615788 5.502084 6.630545 7.636747 43 H 8.062727 7.081549 6.447754 8.383081 9.399742 44 H 8.381681 7.902734 6.780200 8.445379 9.365552 45 H 7.521516 7.483050 6.248547 6.758048 7.521533 46 H 6.170476 6.136000 5.292818 4.417839 5.165935 16 17 18 19 20 16 O 0.000000 17 C 1.428660 0.000000 18 H 2.001267 1.085966 0.000000 19 H 2.087360 1.088053 1.785230 0.000000 20 H 2.088441 1.088187 1.784775 1.767525 0.000000 21 H 3.841864 4.714010 5.663320 4.911385 4.638599 22 C 4.272807 5.103044 6.040853 4.903879 5.375858 23 C 5.368114 5.989363 7.006696 5.691305 6.088557 24 C 6.289381 6.752543 7.753454 6.251656 6.917692 25 C 6.314947 6.753651 7.659867 6.123048 7.114999 26 C 5.414212 5.981289 6.788038 5.396225 6.516405 27 C 4.313376 5.107896 5.924889 4.740310 5.631240 28 H 3.841571 4.773128 5.446156 4.500177 5.452140 29 H 5.796503 6.311546 6.999012 5.654352 6.974898 30 H 7.236295 7.570126 8.447645 6.844457 7.945946 31 H 7.197667 7.569170 8.598866 7.048587 7.630850 32 H 5.736143 6.338707 7.385448 6.157342 6.264633 33 H 5.863228 6.952873 7.825705 7.089462 7.038266 34 H 6.342230 7.683273 8.318881 8.022296 7.934940 35 H 5.005101 6.407718 6.788470 6.996205 6.724207 36 C 5.474860 6.883837 7.244862 7.217503 7.462511 37 C 5.561033 6.879823 7.264062 7.009954 7.581199 38 C 6.749483 8.015103 8.313086 8.080501 8.795198 39 C 7.714237 9.029961 9.247712 9.204612 9.788851 40 C 7.659942 9.041880 9.243071 9.371830 9.705904 41 C 6.633966 8.049744 8.308746 8.462973 8.618841 42 H 6.903585 8.322743 8.559021 8.850209 8.795335 43 H 8.576849 9.961009 10.110805 10.342192 10.608540 44 H 8.662275 9.941270 10.118031 10.071447 10.742358 45 H 7.091162 8.255028 8.560128 8.182808 9.090678 46 H 4.960389 6.202616 6.680854 6.213408 6.908790 21 22 23 24 25 21 H 0.000000 22 C 2.127704 0.000000 23 C 2.637755 1.409174 0.000000 24 C 4.016398 2.448043 1.403929 0.000000 25 C 4.798459 2.836725 2.436068 1.405873 0.000000 26 C 4.535856 2.447389 2.799351 2.425115 1.404855 27 C 3.374851 1.408504 2.420052 2.801400 2.437565 28 H 3.723899 2.164403 3.407721 3.885738 3.413400 29 H 5.476434 3.422867 3.882631 3.410144 2.162367 30 H 5.859292 3.919847 3.418806 2.165420 1.083125 31 H 4.700280 3.423655 2.155754 1.083300 2.163546 32 H 2.435674 2.160929 1.085225 2.156512 3.415421 33 H 2.488556 2.744524 2.967341 4.141613 4.936278 34 H 4.082878 4.395708 5.124880 6.223572 6.668135 35 H 4.304252 5.030500 6.144800 7.360327 7.642268 36 C 5.025451 4.819423 6.032287 6.963210 6.898173 37 C 5.281466 4.490118 5.707838 6.400525 6.084038 38 C 6.646881 5.663005 6.806287 7.315880 6.819468 39 C 7.617567 6.868630 8.001175 8.585688 8.164296 40 C 7.441633 7.085606 8.232031 9.008708 8.783870 41 C 6.253440 6.188474 7.350480 8.282729 8.225084 42 H 6.434500 6.705379 7.827833 8.871608 8.949487 43 H 8.374282 8.123199 9.247935 10.043235 9.842546 44 H 8.649272 7.783932 8.879384 9.360720 8.843489 45 H 7.085986 5.808608 6.884080 7.191913 6.510362 46 H 4.638108 3.569176 4.808780 5.435051 5.061047 26 27 28 29 30 26 C 0.000000 27 C 1.405487 0.000000 28 H 2.153749 1.084427 0.000000 29 H 1.083328 2.156567 2.468843 0.000000 30 H 2.164586 3.420259 4.307694 2.496523 0.000000 31 H 3.410134 3.884651 4.969015 4.311332 2.497836 32 H 3.884552 3.405437 4.308979 4.967846 4.310752 33 H 4.801271 3.831161 4.248445 5.721141 5.920378 34 H 6.123781 5.000885 4.904421 6.780250 7.637163 35 H 6.779923 5.435676 4.937047 7.294945 8.677333 36 C 5.864472 4.722468 4.058598 6.140986 7.819424 37 C 4.953089 4.020264 3.289841 5.053001 6.907144 38 C 5.671445 4.999218 4.264952 5.549661 7.501932 39 C 7.052943 6.330056 5.595621 6.950665 8.852095 40 C 7.717365 6.795487 6.078499 7.775086 9.576747 41 C 7.204252 6.109991 5.436613 7.426219 9.117204 42 H 7.986701 6.808415 6.180268 8.295446 9.887907 43 H 8.792604 7.872539 7.158967 8.842248 10.627373 44 H 7.737390 7.149375 6.421058 7.524317 9.444804 45 H 5.350221 4.931773 4.233533 5.049018 7.067337 46 H 3.892840 2.959295 2.226314 4.024968 5.897827 31 32 33 34 35 31 H 0.000000 32 H 2.473977 0.000000 33 H 4.716408 2.745183 0.000000 34 H 6.939992 5.118559 2.437733 0.000000 35 H 8.234488 6.236596 4.088235 2.491100 0.000000 36 C 7.922696 6.439853 4.377614 2.730735 2.132304 37 C 7.399273 6.323984 4.642665 3.525150 3.419921 38 C 8.292651 7.490927 5.823522 4.562138 4.575403 39 C 9.535578 8.594870 6.630736 4.925494 4.808880 40 C 9.942452 8.676565 6.439800 4.378984 3.993385 41 C 9.211038 7.693109 5.398993 3.290672 2.593694 42 H 9.764051 8.040028 5.617848 3.347089 2.337024 43 H 10.957474 9.646685 7.300929 5.091888 4.661975 44 H 10.293770 9.514349 7.596743 5.911000 5.871183 45 H 8.158357 7.678054 6.310894 5.366469 5.530804 46 H 6.463394 5.521998 4.241669 3.738576 3.786140 36 37 38 39 40 36 C 0.000000 37 C 1.408633 0.000000 38 C 2.445897 1.405702 0.000000 39 C 2.832300 2.436868 1.404934 0.000000 40 C 2.445004 2.802968 2.427321 1.406526 0.000000 41 C 1.408668 2.423350 2.802496 2.436299 1.403621 42 H 2.158597 3.406040 3.886393 3.416319 2.157981 43 H 3.421602 3.886332 3.411778 2.163964 1.083400 44 H 3.915554 3.419556 2.164120 1.083257 2.165409 45 H 3.422296 2.157342 1.083371 2.162742 3.412129 46 H 2.162331 1.083798 2.156676 3.414390 3.886552 41 42 43 44 45 41 C 0.000000 42 H 1.083902 0.000000 43 H 2.155876 2.477908 0.000000 44 H 3.418653 4.311903 2.497122 0.000000 45 H 3.885812 4.969713 4.312458 2.496114 0.000000 46 H 3.408176 4.305531 4.969901 4.309563 2.474626 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.497857 -0.347243 1.347453 2 6 0 0.644376 -1.342154 2.083112 3 6 0 -0.679679 -1.326864 2.072120 4 6 0 -1.496713 -0.303247 1.332204 5 6 0 -0.672233 0.839195 0.707330 6 6 0 0.707550 0.812779 0.699603 7 6 0 1.716346 1.820733 0.179897 8 8 0 2.921713 1.677437 0.366363 9 8 0 1.231953 2.878867 -0.473078 10 6 0 2.230337 3.786039 -0.942998 11 1 0 1.673464 4.569431 -1.448517 12 1 0 2.807490 4.202610 -0.119948 13 1 0 2.913800 3.299319 -1.635799 14 6 0 -1.655509 1.892317 0.227877 15 8 0 -2.863084 1.771810 0.418405 16 8 0 -1.148353 2.969217 -0.375633 17 6 0 -2.127817 3.917482 -0.802848 18 1 0 -1.555505 4.707148 -1.280561 19 1 0 -2.826345 3.474468 -1.509713 20 1 0 -2.690808 4.314624 0.039452 21 1 0 -2.148782 0.178336 2.067733 22 6 0 -2.419177 -1.045473 0.348343 23 6 0 -3.592827 -1.653758 0.836508 24 6 0 -4.439963 -2.378037 -0.017188 25 6 0 -4.126999 -2.507473 -1.381658 26 6 0 -2.957642 -1.907574 -1.877988 27 6 0 -2.111224 -1.185816 -1.018899 28 1 0 -1.215307 -0.726536 -1.421860 29 1 0 -2.702929 -1.997972 -2.927058 30 1 0 -4.780338 -3.063440 -2.042876 31 1 0 -5.338289 -2.834085 0.381020 32 1 0 -3.846713 -1.558612 1.887318 33 1 0 -1.248673 -2.078528 2.605582 34 1 0 1.188829 -2.106576 2.623998 35 1 0 2.155110 0.125027 2.083787 36 6 0 2.399377 -1.131842 0.378696 37 6 0 1.873027 -1.679408 -0.807632 38 6 0 2.685811 -2.431790 -1.673254 39 6 0 4.035865 -2.658371 -1.357257 40 6 0 4.564096 -2.129663 -0.165722 41 6 0 3.750932 -1.374036 0.693316 42 1 0 4.166497 -0.965302 1.607146 43 1 0 5.602379 -2.300616 0.092152 44 1 0 4.662792 -3.240013 -2.022164 45 1 0 2.262943 -2.842771 -2.582083 46 1 0 0.827805 -1.529957 -1.052158 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2556150 0.1791263 0.1271509 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2304.3514819655 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.71D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/133847/Gau-95070.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999946 0.009697 0.000262 -0.003700 Ang= 1.19 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999992 0.002394 0.000701 -0.003238 Ang= 0.47 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.23629921 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002672802 0.002492242 0.003987763 2 6 0.000484641 -0.001323539 -0.003287849 3 6 0.002391381 -0.000670850 -0.001931666 4 6 -0.004683315 0.001828391 -0.000873488 5 6 -0.010821334 0.003783839 -0.001594092 6 6 0.005902052 0.003158595 0.009038323 7 6 -0.009904463 -0.004806574 -0.003611104 8 8 0.013052780 -0.000446952 0.008168888 9 8 -0.008016437 0.003468828 -0.001652345 10 6 0.003843877 -0.000430815 -0.003960596 11 1 0.002821330 -0.000200511 -0.002562517 12 1 -0.001999592 -0.003063825 0.000653041 13 1 -0.002046400 0.003069972 -0.000003584 14 6 0.007756749 -0.005283480 0.007280367 15 8 -0.012780182 0.000696693 -0.008963330 16 8 0.004966103 0.002170714 0.006472683 17 6 0.001942538 -0.000877085 -0.005056017 18 1 0.001102195 -0.000349136 -0.003650915 19 1 0.000979616 0.003088439 0.001771596 20 1 0.000129912 -0.003014897 0.002159927 21 1 0.003577394 -0.000213354 0.000944862 22 6 0.005034079 0.005571192 -0.000157568 23 6 0.000984614 0.008800170 -0.004970512 24 6 -0.004904693 0.000764262 -0.010115250 25 6 -0.005721055 -0.009272146 -0.004801387 26 6 -0.000468614 -0.009263649 0.006564359 27 6 0.003023120 -0.000029316 0.009476245 28 1 -0.000158818 -0.000455552 -0.001511462 29 1 0.000196988 0.002048663 -0.001254834 30 1 0.001084642 0.001742423 0.000843527 31 1 0.001038646 -0.000078005 0.002148885 32 1 0.000497872 -0.001708805 0.000554528 33 1 -0.000525899 0.000233999 0.003153129 34 1 -0.002664701 0.000067154 0.001913872 35 1 -0.002213445 -0.000350573 -0.003137421 36 6 -0.001141578 0.006165458 -0.004213287 37 6 -0.009986035 -0.000189292 -0.003371618 38 6 -0.004767263 -0.010236121 -0.000442686 39 6 0.006053754 -0.009742698 0.002999552 40 6 0.010434956 0.001807118 0.003805974 41 6 0.004591012 0.009169006 0.000881956 42 1 -0.000445461 -0.001932967 -0.001078148 43 1 -0.002207783 -0.000162047 -0.000687216 44 1 -0.001177025 0.001786579 -0.000645399 45 1 0.000966425 0.002195446 0.000019509 46 1 0.001104615 -0.000006993 0.000695309 ------------------------------------------------------------------- Cartesian Forces: Max 0.013052780 RMS 0.004513013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015481712 RMS 0.003705306 Search for a local minimum. Step number 4 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 DE= -2.55D-02 DEPred=-1.06D-01 R= 2.41D-01 Trust test= 2.41D-01 RLast= 5.29D-01 DXMaxT set to 2.52D-01 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00448 0.00482 0.00528 0.00882 0.01382 Eigenvalues --- 0.01505 0.01506 0.01686 0.01749 0.01843 Eigenvalues --- 0.01868 0.01869 0.01971 0.02169 0.02170 Eigenvalues --- 0.02344 0.02349 0.02423 0.02433 0.02806 Eigenvalues --- 0.02814 0.02825 0.02828 0.02831 0.02839 Eigenvalues --- 0.02847 0.02849 0.02859 0.02861 0.02862 Eigenvalues --- 0.02862 0.02863 0.02865 0.02866 0.02869 Eigenvalues --- 0.04284 0.04666 0.05996 0.06089 0.06819 Eigenvalues --- 0.06923 0.10115 0.10137 0.10772 0.10773 Eigenvalues --- 0.15946 0.15996 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16114 0.16741 0.17202 Eigenvalues --- 0.20096 0.20841 0.21999 0.22000 0.22000 Eigenvalues --- 0.22000 0.23416 0.23469 0.23800 0.24025 Eigenvalues --- 0.24959 0.24973 0.24979 0.24998 0.25000 Eigenvalues --- 0.25000 0.25015 0.25607 0.27850 0.28627 Eigenvalues --- 0.30002 0.30252 0.31702 0.31858 0.31874 Eigenvalues --- 0.31931 0.31939 0.31950 0.31989 0.32036 Eigenvalues --- 0.32169 0.32274 0.33171 0.33202 0.33234 Eigenvalues --- 0.33245 0.33252 0.33254 0.33267 0.33301 Eigenvalues --- 0.33316 0.33391 0.33566 0.33700 0.39560 Eigenvalues --- 0.43369 0.44445 0.48555 0.50131 0.50418 Eigenvalues --- 0.50467 0.50633 0.50673 0.52173 0.52327 Eigenvalues --- 0.56009 0.56126 0.56481 0.56656 0.56749 Eigenvalues --- 0.56895 0.56927 0.57452 0.61430 0.97903 Eigenvalues --- 1.00952 3.72739 RFO step: Lambda=-5.12382279D-03 EMin= 4.47892144D-03 Quartic linear search produced a step of -0.16014. Iteration 1 RMS(Cart)= 0.13004506 RMS(Int)= 0.00248824 Iteration 2 RMS(Cart)= 0.00490687 RMS(Int)= 0.00008662 Iteration 3 RMS(Cart)= 0.00000675 RMS(Int)= 0.00008657 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84055 -0.00143 -0.00137 0.00103 -0.00037 2.84018 R2 2.92141 -0.00292 -0.00173 -0.01064 -0.01237 2.90904 R3 2.06768 0.00237 0.00449 0.00261 0.00709 2.07477 R4 2.90725 -0.00216 -0.00287 -0.00311 -0.00597 2.90127 R5 2.50235 0.00025 0.00136 0.00320 0.00454 2.50689 R6 2.04696 0.00324 0.00398 0.00475 0.00874 2.05569 R7 2.84265 -0.00090 -0.00125 0.00242 0.00117 2.84382 R8 2.04696 0.00316 0.00393 0.00460 0.00853 2.05549 R9 2.91251 -0.00201 -0.00061 -0.00852 -0.00911 2.90341 R10 2.06847 0.00224 0.00446 0.00230 0.00676 2.07523 R11 2.90909 -0.00233 -0.00244 -0.00387 -0.00631 2.90278 R12 2.60793 -0.00664 0.00049 -0.02242 -0.02191 2.58602 R13 2.86951 0.00440 -0.02587 0.02112 -0.00475 2.86476 R14 2.86824 0.00352 -0.02577 0.01976 -0.00601 2.86222 R15 2.32076 -0.01513 -0.00106 -0.01079 -0.01185 2.30891 R16 2.52168 -0.00014 0.00624 0.00110 0.00734 2.52902 R17 2.69944 0.00526 -0.00386 0.01136 0.00750 2.70694 R18 2.05221 0.00367 0.00563 0.00510 0.01073 2.06294 R19 2.05629 0.00347 0.00549 0.00460 0.01009 2.06637 R20 2.05624 0.00347 0.00548 0.00458 0.01006 2.06630 R21 2.32141 -0.01548 -0.00108 -0.01109 -0.01217 2.30924 R22 2.52202 -0.00011 0.00617 0.00110 0.00727 2.52929 R23 2.69978 0.00525 -0.00391 0.01136 0.00745 2.70722 R24 2.05218 0.00368 0.00564 0.00514 0.01078 2.06296 R25 2.05612 0.00347 0.00552 0.00457 0.01009 2.06621 R26 2.05638 0.00346 0.00544 0.00459 0.01003 2.06641 R27 2.66295 -0.00845 -0.01034 -0.00367 -0.01401 2.64895 R28 2.66169 -0.00898 -0.01033 -0.00437 -0.01470 2.64699 R29 2.65304 -0.00908 -0.01016 -0.00451 -0.01467 2.63837 R30 2.05078 0.00170 0.00366 0.00152 0.00518 2.05596 R31 2.65671 -0.00898 -0.01071 -0.00402 -0.01473 2.64199 R32 2.04714 0.00239 0.00408 0.00282 0.00690 2.05404 R33 2.65479 -0.00933 -0.01052 -0.00464 -0.01516 2.63964 R34 2.04681 0.00222 0.00412 0.00241 0.00653 2.05334 R35 2.65598 -0.00875 -0.01046 -0.00387 -0.01432 2.64166 R36 2.04719 0.00241 0.00411 0.00286 0.00697 2.05416 R37 2.04927 0.00142 0.00331 0.00103 0.00435 2.05362 R38 2.66193 -0.00858 -0.01057 -0.00360 -0.01417 2.64776 R39 2.66200 -0.00898 -0.01026 -0.00443 -0.01469 2.64731 R40 2.65639 -0.00913 -0.01056 -0.00432 -0.01488 2.64151 R41 2.04808 0.00126 0.00319 0.00071 0.00390 2.05198 R42 2.65494 -0.00908 -0.01048 -0.00429 -0.01477 2.64018 R43 2.04727 0.00239 0.00409 0.00284 0.00692 2.05420 R44 2.65795 -0.00939 -0.01077 -0.00457 -0.01534 2.64261 R45 2.04706 0.00223 0.00412 0.00244 0.00657 2.05362 R46 2.65246 -0.00869 -0.01008 -0.00403 -0.01410 2.63836 R47 2.04733 0.00232 0.00406 0.00267 0.00674 2.05406 R48 2.04828 0.00200 0.00392 0.00204 0.00596 2.05424 A1 1.99488 0.00272 0.00571 -0.00291 0.00256 1.99744 A2 1.87276 0.00053 -0.00950 0.02728 0.01776 1.89052 A3 1.87900 0.00083 -0.00273 0.01207 0.00952 1.88851 A4 1.83923 -0.00055 0.00161 -0.00734 -0.00585 1.83338 A5 2.00244 -0.00332 -0.00236 -0.01162 -0.01401 1.98844 A6 1.86700 -0.00020 0.00706 -0.01632 -0.00943 1.85757 A7 2.16040 -0.00238 -0.00303 -0.00578 -0.00933 2.15107 A8 2.01096 0.00170 0.00591 0.00171 0.00760 2.01856 A9 2.11166 0.00066 -0.00285 0.00343 0.00058 2.11224 A10 2.15920 -0.00200 -0.00240 -0.00450 -0.00734 2.15186 A11 2.10963 0.00052 -0.00350 0.00350 0.00003 2.10965 A12 2.01433 0.00147 0.00591 0.00077 0.00670 2.02104 A13 1.99684 0.00252 0.00506 -0.00364 0.00119 1.99803 A14 1.86756 0.00014 -0.00876 0.02483 0.01602 1.88358 A15 1.88782 0.00105 -0.00262 0.00944 0.00700 1.89482 A16 1.83900 -0.00005 0.00133 -0.00147 -0.00019 1.83881 A17 2.00295 -0.00353 -0.00100 -0.01411 -0.01514 1.98781 A18 1.85941 -0.00014 0.00559 -0.01335 -0.00784 1.85157 A19 2.12107 -0.00086 -0.00248 0.00141 -0.00158 2.11949 A20 1.87098 -0.01219 0.00454 -0.00256 0.00193 1.87291 A21 2.29018 0.01301 -0.00193 -0.00062 -0.00258 2.28759 A22 2.12131 -0.00001 -0.00244 0.00390 0.00101 2.12232 A23 1.87761 -0.01386 0.00370 -0.00748 -0.00375 1.87386 A24 2.28328 0.01385 -0.00114 0.00214 0.00104 2.28432 A25 2.12101 -0.00967 -0.00953 -0.00946 -0.01914 2.10186 A26 2.04079 0.01362 0.02364 0.00044 0.02393 2.06472 A27 2.12129 -0.00393 -0.01410 0.00945 -0.00481 2.11648 A28 1.99418 0.00508 0.00648 0.01352 0.02000 2.01417 A29 1.82642 0.00251 0.00535 0.00887 0.01422 1.84065 A30 1.94443 -0.00205 -0.00169 -0.00941 -0.01115 1.93328 A31 1.94377 -0.00194 -0.00167 -0.00892 -0.01064 1.93313 A32 1.92614 0.00037 -0.00370 0.00651 0.00282 1.92896 A33 1.92664 0.00033 -0.00369 0.00640 0.00272 1.92935 A34 1.89618 0.00081 0.00516 -0.00284 0.00223 1.89841 A35 2.11711 -0.00913 -0.00904 -0.00766 -0.01675 2.10036 A36 2.04467 0.01358 0.02313 0.00001 0.02308 2.06775 A37 2.12098 -0.00442 -0.01403 0.00812 -0.00596 2.11503 A38 1.99356 0.00497 0.00657 0.01319 0.01976 2.01331 A39 1.82645 0.00250 0.00532 0.00880 0.01412 1.84057 A40 1.94353 -0.00193 -0.00170 -0.00882 -0.01057 1.93296 A41 1.94494 -0.00207 -0.00177 -0.00948 -0.01130 1.93364 A42 1.92690 0.00034 -0.00369 0.00643 0.00274 1.92964 A43 1.92599 0.00037 -0.00356 0.00643 0.00287 1.92886 A44 1.89580 0.00083 0.00518 -0.00275 0.00233 1.89813 A45 2.07807 0.00014 0.00172 -0.00118 0.00053 2.07860 A46 2.13817 -0.00038 -0.00028 -0.00114 -0.00144 2.13673 A47 2.06617 0.00023 -0.00135 0.00178 0.00042 2.06659 A48 2.11133 -0.00025 0.00094 -0.00126 -0.00032 2.11101 A49 2.08568 0.00004 0.00075 -0.00077 -0.00002 2.08566 A50 2.08617 0.00021 -0.00169 0.00202 0.00033 2.08650 A51 2.09826 -0.00009 -0.00046 -0.00006 -0.00052 2.09774 A52 2.08752 0.00014 0.00088 -0.00003 0.00085 2.08837 A53 2.09740 -0.00005 -0.00042 0.00008 -0.00035 2.09706 A54 2.08159 0.00040 0.00031 0.00086 0.00117 2.08276 A55 2.10073 -0.00021 -0.00011 -0.00052 -0.00063 2.10010 A56 2.10087 -0.00019 -0.00020 -0.00034 -0.00054 2.10033 A57 2.09973 -0.00010 -0.00050 -0.00012 -0.00061 2.09911 A58 2.09694 -0.00001 -0.00041 0.00026 -0.00015 2.09679 A59 2.08652 0.00011 0.00091 -0.00015 0.00076 2.08728 A60 2.10928 -0.00019 0.00106 -0.00119 -0.00013 2.10914 A61 2.09340 -0.00029 0.00118 -0.00258 -0.00141 2.09199 A62 2.08048 0.00048 -0.00224 0.00375 0.00151 2.08198 A63 2.10552 0.00116 0.00079 0.00290 0.00367 2.10920 A64 2.10514 -0.00116 0.00072 -0.00461 -0.00390 2.10124 A65 2.07119 -0.00002 -0.00140 0.00102 -0.00039 2.07081 A66 2.10670 -0.00002 0.00131 -0.00082 0.00049 2.10719 A67 2.09067 -0.00016 -0.00006 -0.00088 -0.00095 2.08972 A68 2.08575 0.00017 -0.00124 0.00160 0.00035 2.08611 A69 2.09837 -0.00010 -0.00058 -0.00005 -0.00063 2.09774 A70 2.08741 0.00015 0.00087 0.00003 0.00090 2.08831 A71 2.09738 -0.00005 -0.00029 0.00001 -0.00028 2.09709 A72 2.08381 0.00030 0.00016 0.00063 0.00079 2.08459 A73 2.09980 -0.00012 -0.00008 -0.00017 -0.00025 2.09955 A74 2.09956 -0.00017 -0.00008 -0.00044 -0.00052 2.09904 A75 2.09816 -0.00004 -0.00023 -0.00010 -0.00033 2.09783 A76 2.09699 -0.00006 -0.00055 0.00017 -0.00038 2.09661 A77 2.08803 0.00010 0.00077 -0.00008 0.00069 2.08872 A78 2.10797 -0.00011 0.00074 -0.00064 0.00010 2.10808 A79 2.08440 -0.00004 0.00124 -0.00142 -0.00018 2.08422 A80 2.09079 0.00014 -0.00198 0.00201 0.00003 2.09082 D1 0.11984 0.00018 -0.00247 0.05758 0.05499 0.17483 D2 -3.04150 -0.00078 -0.00032 0.02048 0.02006 -3.02144 D3 2.15227 0.00141 -0.00370 0.06481 0.06107 2.21334 D4 -1.00907 0.00045 -0.00155 0.02771 0.02614 -0.98292 D5 -2.12667 0.00185 -0.00138 0.06533 0.06387 -2.06280 D6 0.99518 0.00089 0.00077 0.02823 0.02894 1.02412 D7 -0.09829 -0.00007 0.00205 -0.05095 -0.04905 -0.14734 D8 3.00054 -0.00020 0.00550 -0.08227 -0.07686 2.92368 D9 -2.15002 -0.00184 0.00959 -0.07800 -0.06841 -2.21843 D10 0.94881 -0.00198 0.01303 -0.10932 -0.09622 0.85258 D11 2.08437 0.00058 0.00113 -0.04670 -0.04570 2.03868 D12 -1.09999 0.00045 0.00457 -0.07802 -0.07350 -1.17349 D13 1.30942 -0.00047 0.00715 -0.07321 -0.06619 1.24323 D14 -1.77610 -0.00017 0.00437 -0.05863 -0.05437 -1.83047 D15 -0.93277 -0.00225 0.00359 -0.07048 -0.06674 -0.99951 D16 2.26490 -0.00196 0.00081 -0.05589 -0.05492 2.20998 D17 -2.96570 0.00045 -0.00180 -0.04387 -0.04570 -3.01141 D18 0.23196 0.00075 -0.00458 -0.02928 -0.03388 0.19808 D19 -0.01065 -0.00027 0.00066 -0.00681 -0.00612 -0.01677 D20 3.12229 -0.00105 0.00254 -0.04017 -0.03741 3.08488 D21 -3.13140 0.00073 -0.00164 0.03237 0.03056 -3.10085 D22 0.00153 -0.00004 0.00024 -0.00099 -0.00074 0.00080 D23 -0.11634 0.00014 0.00159 -0.05000 -0.04825 -0.16459 D24 -2.14618 -0.00132 0.00302 -0.06245 -0.05938 -2.20556 D25 2.13984 -0.00173 0.00199 -0.06396 -0.06186 2.07798 D26 3.03348 0.00088 -0.00021 -0.01832 -0.01839 3.01509 D27 1.00364 -0.00058 0.00122 -0.03077 -0.02952 0.97412 D28 -0.99353 -0.00099 0.00019 -0.03227 -0.03201 -1.02553 D29 0.13211 0.00024 -0.00185 0.05511 0.05338 0.18549 D30 -2.96759 0.00075 -0.00612 0.09419 0.08822 -2.87937 D31 2.17838 0.00175 -0.00901 0.08259 0.07359 2.25198 D32 -0.92131 0.00227 -0.01328 0.12168 0.10843 -0.81288 D33 -2.06521 -0.00037 -0.00178 0.05760 0.05589 -2.00933 D34 1.11828 0.00015 -0.00605 0.09668 0.09072 1.20900 D35 1.37299 -0.00010 -0.00510 0.04121 0.03619 1.40918 D36 -1.72539 0.00018 -0.00806 0.05594 0.04797 -1.67742 D37 -2.65744 0.00142 -0.00128 0.03315 0.03174 -2.62570 D38 0.52736 0.00171 -0.00424 0.04788 0.04352 0.57089 D39 -0.62954 -0.00070 0.00357 0.01465 0.01824 -0.61130 D40 2.55527 -0.00041 0.00061 0.02938 0.03002 2.58528 D41 -0.02620 -0.00019 0.00008 -0.00485 -0.00481 -0.03102 D42 -3.11391 0.00086 -0.00432 0.03485 0.03044 -3.08347 D43 3.06217 -0.00166 0.00556 -0.05453 -0.04883 3.01334 D44 -0.02554 -0.00060 0.00117 -0.01483 -0.01358 -0.03911 D45 0.05310 0.00042 -0.00498 0.01719 0.01225 0.06536 D46 -3.11950 0.00135 -0.00155 0.03428 0.03270 -3.08681 D47 -3.04101 0.00157 -0.00982 0.06142 0.05164 -2.98937 D48 0.06957 0.00250 -0.00640 0.07852 0.07208 0.14166 D49 -0.06573 -0.00159 0.00694 -0.04700 -0.04014 -0.10587 D50 3.09127 -0.00329 0.00543 -0.07781 -0.07234 3.01893 D51 3.02769 -0.00232 0.01080 -0.08226 -0.07149 2.95620 D52 -0.09849 -0.00402 0.00930 -0.11307 -0.10370 -0.20219 D53 -3.13599 0.00070 0.00135 0.00973 0.01118 -3.12481 D54 0.02102 -0.00094 -0.00017 -0.02090 -0.02118 -0.00016 D55 3.13383 -0.00001 0.00012 -0.00022 -0.00010 3.13373 D56 -1.06795 0.00087 -0.00202 0.00795 0.00585 -1.06210 D57 1.05217 -0.00088 0.00224 -0.00850 -0.00620 1.04598 D58 3.13987 0.00000 -0.00333 0.00679 0.00339 -3.13993 D59 -0.03281 0.00084 0.00012 0.02363 0.02382 -0.00900 D60 -3.12434 -0.00002 -0.00000 -0.00045 -0.00046 -3.12480 D61 -1.04248 0.00086 -0.00216 0.00787 0.00564 -1.03684 D62 1.07734 -0.00087 0.00204 -0.00845 -0.00634 1.07101 D63 -3.10482 0.00052 -0.00302 0.01860 0.01559 -3.08923 D64 0.03960 0.00063 -0.00367 0.02251 0.01886 0.05846 D65 -0.00465 0.00023 -0.00018 0.00441 0.00424 -0.00041 D66 3.13977 0.00035 -0.00082 0.00833 0.00751 -3.13591 D67 3.10563 -0.00042 0.00299 -0.01660 -0.01359 3.09205 D68 -0.04495 -0.00056 0.00308 -0.02031 -0.01722 -0.06217 D69 0.00697 -0.00014 0.00001 -0.00189 -0.00189 0.00508 D70 3.13957 -0.00028 0.00010 -0.00561 -0.00552 3.13405 D71 -0.00018 -0.00015 0.00026 -0.00338 -0.00312 -0.00330 D72 -3.13829 0.00001 -0.00041 0.00114 0.00073 -3.13755 D73 3.13859 -0.00026 0.00091 -0.00731 -0.00639 3.13219 D74 0.00048 -0.00011 0.00024 -0.00278 -0.00254 -0.00206 D75 0.00277 -0.00003 -0.00017 -0.00025 -0.00042 0.00235 D76 -3.13866 0.00010 -0.00046 0.00305 0.00258 -3.13608 D77 3.14086 -0.00019 0.00050 -0.00480 -0.00429 3.13657 D78 -0.00057 -0.00005 0.00021 -0.00150 -0.00129 -0.00186 D79 -0.00046 0.00013 0.00001 0.00274 0.00275 0.00229 D80 -3.14116 0.00011 -0.00002 0.00225 0.00223 -3.13893 D81 3.14097 -0.00001 0.00030 -0.00055 -0.00026 3.14071 D82 0.00026 -0.00002 0.00027 -0.00105 -0.00077 -0.00051 D83 -0.00449 -0.00004 0.00007 -0.00166 -0.00159 -0.00608 D84 -3.13716 0.00010 -0.00003 0.00206 0.00204 -3.13512 D85 3.13621 -0.00003 0.00009 -0.00117 -0.00108 3.13514 D86 0.00354 0.00011 -0.00001 0.00255 0.00255 0.00610 D87 -3.10691 0.00049 -0.00271 0.01677 0.01407 -3.09284 D88 0.02241 0.00019 -0.00149 0.00813 0.00665 0.02906 D89 -0.02032 0.00016 0.00005 0.00228 0.00234 -0.01798 D90 3.10900 -0.00014 0.00128 -0.00636 -0.00509 3.10392 D91 3.10211 -0.00050 0.00330 -0.01940 -0.01607 3.08604 D92 -0.04639 -0.00073 0.00420 -0.02635 -0.02213 -0.06852 D93 0.01550 -0.00025 0.00053 -0.00516 -0.00463 0.01087 D94 -3.13300 -0.00048 0.00143 -0.01211 -0.01069 3.13949 D95 0.01083 0.00000 -0.00034 0.00104 0.00070 0.01153 D96 -3.13919 -0.00003 -0.00002 -0.00033 -0.00035 -3.13954 D97 -3.11853 0.00030 -0.00156 0.00968 0.00812 -3.11041 D98 0.01464 0.00027 -0.00124 0.00830 0.00706 0.02170 D99 0.00384 -0.00008 0.00007 -0.00156 -0.00149 0.00234 D100 3.13898 0.00004 -0.00021 0.00111 0.00090 3.13988 D101 -3.12928 -0.00004 -0.00027 -0.00018 -0.00044 -3.12972 D102 0.00586 0.00007 -0.00054 0.00249 0.00196 0.00782 D103 -0.00863 -0.00001 0.00052 -0.00130 -0.00078 -0.00941 D104 3.13687 0.00016 -0.00054 0.00412 0.00358 3.14045 D105 3.13941 -0.00013 0.00079 -0.00397 -0.00317 3.13624 D106 0.00173 0.00005 -0.00027 0.00145 0.00119 0.00291 D107 -0.00115 0.00018 -0.00084 0.00472 0.00389 0.00274 D108 -3.13581 0.00041 -0.00175 0.01171 0.00997 -3.12584 D109 3.13655 0.00000 0.00022 -0.00067 -0.00046 3.13610 D110 0.00190 0.00023 -0.00069 0.00632 0.00563 0.00752 Item Value Threshold Converged? Maximum Force 0.015482 0.000450 NO RMS Force 0.003705 0.000300 NO Maximum Displacement 0.610492 0.001800 NO RMS Displacement 0.131304 0.001200 NO Predicted change in Energy=-4.197404D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006512 -0.013878 -0.036925 2 6 0 0.037574 -0.112209 1.462493 3 6 0 1.160650 -0.107653 2.168553 4 6 0 2.527887 -0.024616 1.545297 5 6 0 2.540621 -0.173813 0.016195 6 6 0 1.382803 -0.150309 -0.712911 7 6 0 1.141095 -0.341393 -2.195864 8 8 0 0.005048 -0.473785 -2.625652 9 8 0 2.198448 -0.341080 -3.016257 10 6 0 1.897183 -0.504982 -4.407044 11 1 0 2.860652 -0.472627 -4.919302 12 1 0 1.399924 -1.462293 -4.585877 13 1 0 1.247490 0.300400 -4.760411 14 6 0 3.973701 -0.442405 -0.398886 15 8 0 4.847355 -0.570556 0.445854 16 8 0 4.251110 -0.546748 -1.704099 17 6 0 5.624590 -0.802894 -2.020783 18 1 0 5.669951 -0.839151 -3.110907 19 1 0 6.266079 -0.005397 -1.636079 20 1 0 5.950886 -1.754330 -1.591790 21 1 0 3.123750 -0.865512 1.924509 22 6 0 3.219693 1.249895 2.051837 23 6 0 3.829019 1.238959 3.314192 24 6 0 4.414429 2.392713 3.838995 25 6 0 4.404071 3.582612 3.105061 26 6 0 3.800534 3.604492 1.845533 27 6 0 3.210789 2.448198 1.326562 28 1 0 2.751049 2.481644 0.342441 29 1 0 3.787165 4.521899 1.262620 30 1 0 4.863527 4.480517 3.509194 31 1 0 4.884492 2.359453 4.818482 32 1 0 3.850810 0.316474 3.890577 33 1 0 1.136504 -0.128001 3.255814 34 1 0 -0.933029 -0.135625 1.953150 35 1 0 -0.586246 -0.852362 -0.425532 36 6 0 -0.750285 1.266401 -0.418044 37 6 0 -0.180764 2.528466 -0.203523 38 6 0 -0.894747 3.693685 -0.497490 39 6 0 -2.196469 3.612555 -0.998372 40 6 0 -2.778371 2.357028 -1.199831 41 6 0 -2.058921 1.195413 -0.912956 42 1 0 -2.512315 0.222674 -1.085882 43 1 0 -3.790800 2.280898 -1.588011 44 1 0 -2.753662 4.517381 -1.225992 45 1 0 -0.435116 4.663724 -0.326001 46 1 0 0.819306 2.604308 0.212650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502959 0.000000 3 C 2.490976 1.326591 0.000000 4 C 2.976722 2.493229 1.504886 0.000000 5 C 2.539707 2.891508 2.557605 1.536417 0.000000 6 C 1.539399 2.558022 2.890330 2.535059 1.368463 7 C 2.460806 3.828036 4.370716 4.002478 2.622968 8 O 2.629264 4.104232 4.945086 4.895231 3.674026 9 O 3.713229 4.978048 5.292804 4.584371 3.056277 10 C 4.786832 6.169593 6.628637 6.004907 4.482045 11 H 5.673991 6.987630 7.298007 6.488643 4.954880 12 H 4.973175 6.345195 6.893086 6.397696 4.913292 13 H 4.893886 6.352848 6.941512 6.442594 4.971220 14 C 4.006649 4.366561 3.823226 2.458612 1.515966 15 O 4.896604 4.937371 4.095579 2.624263 2.379713 16 O 4.591300 5.288669 4.974051 3.714929 2.454438 17 C 6.010078 6.620046 6.161222 4.786670 3.749118 18 H 6.496536 7.291646 6.981517 5.675938 4.473717 19 H 6.460615 6.957502 6.367974 4.908727 4.078898 20 H 6.386107 6.855106 6.308573 4.954811 4.088222 21 H 3.780169 3.210204 2.118412 1.098162 2.111907 22 C 4.035416 3.511202 2.469052 1.536085 2.575252 23 C 5.235566 4.430520 3.200945 2.533487 3.812175 24 C 6.343829 5.574878 4.430495 3.829304 4.971118 25 C 6.491945 5.951137 5.001488 4.354885 5.208097 26 C 5.570534 5.302872 4.566547 3.857486 4.382859 27 C 4.264775 4.079639 3.382956 2.574687 3.006847 28 H 3.728811 3.917338 3.545210 2.788908 2.683685 29 H 6.046109 5.964423 5.399264 4.726150 5.015692 30 H 7.507672 6.969358 6.046480 5.441354 6.265758 31 H 7.280272 6.392527 5.193817 4.685201 5.913808 32 H 5.505726 4.540939 3.222143 2.714185 4.119200 33 H 3.483107 2.103307 1.087719 2.207375 3.531115 34 H 2.204077 1.087825 2.104916 3.486633 3.977373 35 H 1.097922 2.121701 3.214889 3.777189 3.229992 36 C 1.535287 2.461240 3.497167 4.033342 3.618403 37 C 2.554671 3.129927 3.791472 4.112590 3.841422 38 C 3.843230 4.381276 5.077658 5.450979 5.198381 39 C 4.350692 4.992060 5.927867 6.482192 6.148655 40 C 3.837853 4.595067 5.739037 6.431511 6.014611 41 C 2.548691 3.427523 4.643201 5.345118 4.888137 42 H 2.738751 3.620537 4.918448 5.691036 5.186900 43 H 4.700153 5.448759 6.658363 7.420163 6.977533 44 H 5.437348 6.037553 6.945193 7.496969 7.181905 45 H 4.707288 5.121687 5.615631 5.853348 5.689804 46 H 2.752784 3.090740 3.361072 3.406823 3.274061 6 7 8 9 10 6 C 0.000000 7 C 1.514624 0.000000 8 O 2.379374 1.221821 0.000000 9 O 2.450933 1.338297 2.231856 0.000000 10 C 3.746598 2.342594 2.598942 1.432450 0.000000 11 H 4.470084 3.223540 3.662690 2.019257 1.091663 12 H 4.089188 2.652465 2.601020 2.087694 1.093477 13 H 4.074764 2.645774 2.588478 2.087556 1.093439 14 C 2.626154 3.356038 4.550788 3.164241 4.514551 15 O 3.677291 4.557143 5.735107 4.365270 5.679651 16 O 3.060524 3.155345 4.345529 2.444889 3.584498 17 C 4.486553 4.510584 5.661575 3.597595 4.435827 18 H 4.960295 4.647107 5.697375 3.508328 4.003176 19 H 4.971883 5.166403 6.356032 4.308503 5.197604 20 H 4.920640 5.049296 6.169413 4.255253 5.091074 21 H 3.240124 4.602510 5.530255 5.053948 6.459336 22 C 3.602579 4.989563 5.931604 5.409226 6.822446 23 C 4.912393 6.331127 7.268975 6.725316 8.148056 24 C 6.031382 7.389830 8.333734 7.705757 9.095621 25 C 6.135118 7.358304 8.285339 7.598070 8.912050 26 C 5.146804 6.243038 7.143497 6.463066 7.720443 27 C 3.775345 4.947014 5.868114 5.259752 6.581875 28 H 3.148498 4.123649 5.008459 4.421989 5.675088 29 H 5.613663 6.527972 7.374275 6.669436 7.809395 30 H 7.168415 8.345958 9.262088 8.540021 9.814338 31 H 7.011209 8.396943 9.340843 8.711536 10.111347 32 H 5.244144 6.694782 7.607603 7.132113 8.563992 33 H 3.976423 5.455855 5.999284 6.364904 7.709743 34 H 3.531455 4.643129 4.686125 5.877360 6.971269 35 H 2.110123 2.525643 2.309433 3.837680 4.705373 36 C 2.577610 3.053353 2.910723 4.246143 5.104802 37 C 3.143255 3.735347 3.861961 4.669734 5.584734 38 C 4.473246 4.828145 4.765136 5.673744 6.380305 39 C 5.201137 5.311029 4.918628 6.246470 6.732841 40 C 4.882540 4.861663 4.218280 5.945411 6.351229 41 C 3.700871 3.774616 3.159038 4.990979 5.545336 42 H 3.930669 3.859745 3.032007 5.122055 5.568058 43 H 5.782969 5.618672 4.803482 6.692215 6.932620 44 H 6.257869 6.302180 5.872076 7.164711 7.548084 45 H 5.160372 5.570639 5.645895 6.262683 6.986418 46 H 2.960086 3.818592 4.265399 4.582923 5.671955 11 12 13 14 15 11 H 0.000000 12 H 1.795644 0.000000 13 H 1.795859 1.777859 0.000000 14 C 4.655528 5.019501 5.196815 0.000000 15 O 5.722017 6.164276 6.389272 1.221999 0.000000 16 O 3.503768 4.155975 4.368116 1.338441 2.231227 17 C 4.018686 4.986213 5.280324 2.342208 2.596608 18 H 3.361069 4.560370 4.855677 3.223310 3.660513 19 H 4.753397 5.873952 5.919561 2.641329 2.581981 20 H 4.718542 5.455374 6.031916 2.655829 2.602133 21 H 6.860126 6.761128 7.040445 2.509901 2.290029 22 C 7.189768 7.397755 7.155268 3.072206 2.922756 23 C 8.465086 8.695307 8.529033 4.078587 3.541005 24 C 9.345168 9.743038 9.399844 5.117790 4.525682 25 C 9.122363 9.676079 9.088596 5.353843 4.951433 26 C 7.954198 8.532191 7.814957 4.630852 4.526142 27 C 6.903958 7.316291 6.746764 3.451782 3.544978 28 H 6.035368 6.455114 5.749575 3.254920 3.704202 29 H 8.001242 8.701402 7.781254 5.238294 5.265378 30 H 9.979213 10.622792 9.946631 6.348232 5.907423 31 H 10.341230 10.732657 10.450966 5.991734 5.263668 32 H 8.900396 9.001173 9.034219 4.357808 3.694054 33 H 8.362055 7.958759 8.028431 4.637388 4.675697 34 H 7.857237 7.068351 7.072247 5.449971 5.989486 35 H 5.676203 4.650308 4.845888 4.578416 5.510240 36 C 6.026973 5.425864 4.876517 5.023587 5.954351 37 C 6.363594 6.134310 5.269669 5.111146 5.942020 38 C 7.142381 6.968826 5.854576 6.388956 7.214249 39 C 7.591896 7.180412 6.081461 7.407637 8.318633 40 C 7.323932 6.596261 5.754563 7.353149 8.332510 41 C 6.560134 5.702399 5.151340 6.272100 7.256835 42 H 6.636816 5.513138 5.257788 6.556118 7.559111 43 H 7.932289 7.066986 6.274620 8.313715 9.321218 44 H 8.370260 8.018579 6.803254 8.398869 9.298259 45 H 7.638232 7.683879 6.444668 6.746520 7.476493 46 H 6.322306 6.316663 5.497515 4.427939 5.134133 16 17 18 19 20 16 O 0.000000 17 C 1.432601 0.000000 18 H 2.019335 1.091670 0.000000 19 H 2.087531 1.093392 1.796004 0.000000 20 H 2.088087 1.093496 1.795604 1.777660 0.000000 21 H 3.813050 4.671557 5.642628 4.826159 4.598593 22 C 4.289383 5.155939 6.084554 4.945397 5.455346 23 C 5.343235 5.987921 6.999248 5.656224 6.126236 24 C 6.276385 6.783318 7.766751 6.257474 7.003721 25 C 6.340586 6.855407 7.732574 6.230513 7.275713 26 C 5.480484 6.140085 6.914259 5.588546 6.719835 27 C 4.385987 5.253642 6.045269 4.912451 5.803978 28 H 3.950907 4.962887 5.610104 4.738707 5.650104 29 H 5.891337 6.519992 7.170319 5.919788 7.226369 30 H 7.268210 7.685981 8.530822 6.968817 8.128697 31 H 7.168769 7.571244 8.586223 7.011609 7.691034 32 H 5.675015 6.272436 7.325675 6.039955 6.225343 33 H 5.871700 6.959948 7.848121 7.089301 7.022997 34 H 6.357656 7.696737 8.350986 8.045289 7.910442 35 H 5.012799 6.412625 6.808187 7.009788 6.701329 36 C 5.473153 6.891283 7.273533 7.233978 7.443668 37 C 5.599123 6.935598 7.350141 7.073504 7.607020 38 C 6.776210 8.064825 8.394749 8.139842 8.817089 39 C 7.705137 9.039385 9.282298 9.225561 9.774201 40 C 7.622323 9.014922 9.232654 9.358068 9.656957 41 C 6.593749 8.016037 8.288902 8.442184 8.562640 42 H 6.835065 8.254396 8.495744 8.798575 8.705760 43 H 8.525337 9.916987 10.077684 10.313596 10.544360 44 H 8.656837 9.956512 10.158868 10.098486 10.734865 45 H 7.142050 8.335240 8.678085 8.271820 9.141918 46 H 5.037893 6.299842 6.814118 6.316304 6.970427 21 22 23 24 25 21 H 0.000000 22 C 2.121406 0.000000 23 C 2.618668 1.401762 0.000000 24 C 3.993387 2.434617 1.396163 0.000000 25 C 4.776896 2.820213 2.422216 1.398079 0.000000 26 C 4.521638 2.433941 2.784514 2.412295 1.396835 27 C 3.368352 1.400727 2.407310 2.786422 2.423608 28 H 3.720927 2.158442 3.396703 3.873065 3.402453 29 H 5.468310 3.413342 3.871486 3.400677 2.158107 30 H 5.841068 3.906789 3.408216 2.160876 1.086580 31 H 4.677145 3.414235 2.152305 1.086950 2.159336 32 H 2.406476 2.156512 1.087967 2.151998 3.404525 33 H 2.503087 2.772694 3.020203 4.175990 4.946551 34 H 4.122016 4.378870 5.139944 6.208399 6.605818 35 H 4.391690 5.004200 6.152538 7.329629 7.552308 36 C 5.004074 4.675608 5.907653 6.787137 6.659166 37 C 5.193017 4.276038 5.487760 6.121779 5.751405 38 C 6.542223 5.422158 6.547409 6.977462 6.408446 39 C 7.543279 6.649869 7.780660 8.282035 7.772142 40 C 7.414938 6.912009 8.079857 8.782221 8.462956 41 C 6.257691 6.054480 7.248345 8.119041 7.975804 42 H 6.481654 6.614860 7.784986 8.771731 8.757259 43 H 8.369510 7.966083 9.120245 9.838225 9.532853 44 H 8.570016 7.556560 8.642512 9.030495 8.418133 45 H 6.950020 5.537687 6.569846 6.784009 6.029820 46 H 4.503396 3.313443 4.532341 5.110779 4.708892 26 27 28 29 30 26 C 0.000000 27 C 1.397907 0.000000 28 H 2.149766 1.086727 0.000000 29 H 1.087015 2.153261 2.466355 0.000000 30 H 2.159894 3.409654 4.299579 2.491458 0.000000 31 H 3.400517 3.873327 4.959986 4.304005 2.492707 32 H 3.872441 3.395297 4.299617 4.959417 4.302361 33 H 4.797651 3.829030 4.231400 5.711427 5.932398 34 H 6.033794 4.923412 4.797595 6.667053 7.571665 35 H 6.653204 5.327383 4.779427 7.131569 8.580309 36 C 5.594676 4.486692 3.783450 5.831926 7.567604 37 C 4.605127 3.721590 2.982582 4.676303 6.560460 38 C 5.248178 4.661956 3.932729 5.069934 7.059061 39 C 6.637161 5.999957 5.249255 6.460872 8.421108 40 C 7.356113 6.500847 5.741831 7.338705 9.224030 41 C 6.909858 5.861293 5.134805 7.069326 8.846898 42 H 7.738342 6.597482 5.903054 7.980116 9.677138 43 H 8.436200 7.585840 6.823689 8.400817 10.281886 44 H 7.295554 6.809679 6.075035 6.998259 8.969109 45 H 4.876296 4.575166 3.919176 4.513479 6.543539 46 H 3.543218 2.642795 1.939981 3.686161 5.544645 31 32 33 34 35 31 H 0.000000 32 H 2.470480 0.000000 33 H 4.762014 2.822753 0.000000 34 H 6.948316 5.181036 2.445396 0.000000 35 H 8.230700 6.299399 4.128544 2.508405 0.000000 36 C 7.769599 6.374687 4.359078 2.760730 2.125117 37 C 7.134839 6.156959 4.556208 3.509206 3.412287 38 C 7.964882 7.292530 5.728748 4.546506 4.557072 39 C 9.249112 8.446037 6.572562 4.935242 4.780842 40 C 9.743694 8.603612 6.430738 4.422657 3.962970 41 C 9.078290 7.666249 5.416715 3.354676 2.568995 42 H 9.702582 8.078570 5.682181 3.443579 2.302500 43 H 10.784712 9.605627 7.317360 5.152306 4.630102 44 H 9.976659 9.351253 7.536548 5.922171 5.845731 45 H 7.750717 7.419385 6.185468 5.336309 5.519053 46 H 6.148120 5.286903 4.102069 3.688800 3.785686 36 37 38 39 40 36 C 0.000000 37 C 1.401136 0.000000 38 C 2.432878 1.397829 0.000000 39 C 2.816500 2.422829 1.397121 0.000000 40 C 2.431829 2.787397 2.414120 1.398407 0.000000 41 C 1.400895 2.409938 2.787343 2.422559 1.396158 42 H 2.154094 3.395786 3.874358 3.405688 2.153889 43 H 3.412149 3.874333 3.401812 2.159369 1.086964 44 H 3.903226 3.408963 2.159804 1.086731 2.160653 45 H 3.413152 2.153839 1.087034 2.158565 3.402244 46 H 2.156707 1.085859 2.151515 3.402651 3.872922 41 42 43 44 45 41 C 0.000000 42 H 1.087056 0.000000 43 H 2.152529 2.474458 0.000000 44 H 3.408245 4.303764 2.491699 0.000000 45 H 3.874331 4.961360 4.304780 2.491396 0.000000 46 H 3.396493 4.296284 4.959843 4.300655 2.470812 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.475101 -0.287668 1.360804 2 6 0 0.627263 -1.217431 2.182751 3 6 0 -0.699083 -1.200230 2.163994 4 6 0 -1.501026 -0.234494 1.333980 5 6 0 -0.673567 0.883047 0.680535 6 6 0 0.694472 0.849172 0.676726 7 6 0 1.709448 1.849567 0.163776 8 8 0 2.895205 1.718798 0.427836 9 8 0 1.274742 2.861061 -0.597111 10 6 0 2.289017 3.757412 -1.065848 11 1 0 1.763944 4.502515 -1.666554 12 1 0 2.802874 4.234413 -0.226734 13 1 0 3.026169 3.225074 -1.673163 14 6 0 -1.644710 1.949750 0.214514 15 8 0 -2.838461 1.844717 0.453694 16 8 0 -1.161340 3.006599 -0.449451 17 6 0 -2.136566 3.973930 -0.856333 18 1 0 -1.576998 4.744409 -1.390176 19 1 0 -2.883911 3.518510 -1.511753 20 1 0 -2.644690 4.401804 0.012268 21 1 0 -2.207323 0.278324 2.000404 22 6 0 -2.357200 -1.035978 0.341938 23 6 0 -3.558756 -1.606447 0.784392 24 6 0 -4.335960 -2.394183 -0.066900 25 6 0 -3.924927 -2.623080 -1.383443 26 6 0 -2.729761 -2.058542 -1.835131 27 6 0 -1.952129 -1.275077 -0.977450 28 1 0 -1.028188 -0.838623 -1.347337 29 1 0 -2.399008 -2.225977 -2.856977 30 1 0 -4.530661 -3.231570 -2.049388 31 1 0 -5.265994 -2.823127 0.297109 32 1 0 -3.892976 -1.427906 1.804241 33 1 0 -1.274831 -1.925486 2.734653 34 1 0 1.170142 -1.956588 2.767807 35 1 0 2.183823 0.216340 2.030970 36 6 0 2.317082 -1.133749 0.395236 37 6 0 1.723246 -1.786088 -0.693339 38 6 0 2.481640 -2.602539 -1.537241 39 6 0 3.844940 -2.789159 -1.295307 40 6 0 4.441972 -2.154904 -0.201316 41 6 0 3.682893 -1.333483 0.634341 42 1 0 4.156823 -0.831944 1.474305 43 1 0 5.501533 -2.293147 -0.002038 44 1 0 4.435809 -3.424804 -1.949382 45 1 0 2.003282 -3.098762 -2.377823 46 1 0 0.658680 -1.671802 -0.874246 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2487669 0.1875418 0.1297046 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2312.8475501387 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.43D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133847/Gau-95070.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999896 0.014129 0.002067 0.002051 Ang= 1.65 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.24029742 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035467 -0.000280773 0.002480971 2 6 0.000184032 0.000388482 -0.001094606 3 6 0.000536072 0.000491551 -0.000487347 4 6 -0.001905297 -0.000716153 0.000592847 5 6 -0.005980728 -0.000809486 -0.000842255 6 6 0.003556785 -0.000417742 0.004768198 7 6 -0.003795445 -0.001377048 -0.007129164 8 8 0.003769246 -0.002294113 0.001250864 9 8 -0.001595397 0.003389718 0.002569269 10 6 -0.000681445 -0.000215190 -0.001976204 11 1 -0.000365280 0.000046625 0.000793502 12 1 -0.000089354 0.000058568 0.000188648 13 1 -0.000065552 -0.000028420 0.000215712 14 6 0.008111201 -0.001699067 0.000675583 15 8 -0.002983129 -0.000699556 -0.002657167 16 8 -0.001710647 0.001723193 0.002216683 17 6 0.002051409 -0.000417103 -0.000180640 18 1 -0.000566971 0.000086213 0.000658204 19 1 -0.000189506 -0.000032519 0.000135486 20 1 -0.000118973 0.000059274 0.000164876 21 1 0.000083395 0.001782489 0.000333923 22 6 0.001364008 0.001138381 -0.000582967 23 6 0.000551603 0.001461917 -0.000389581 24 6 -0.000844643 -0.000012694 -0.001432762 25 6 -0.000961449 -0.001420770 -0.000952604 26 6 0.000409307 -0.001091071 0.001325717 27 6 0.001406755 0.000174132 0.001083891 28 1 0.002117486 -0.000471172 0.000507605 29 1 0.000066807 0.000005406 -0.000012842 30 1 -0.000029668 0.000011524 0.000021857 31 1 0.000031903 0.000055206 -0.000000888 32 1 0.000266372 -0.000108040 -0.000359204 33 1 0.000063904 -0.000670950 0.000073097 34 1 0.000027137 -0.000692293 0.000055880 35 1 -0.000247331 0.001717253 0.000061928 36 6 -0.000505076 0.001610017 -0.001140163 37 6 -0.001618399 0.000784971 -0.000627473 38 6 -0.000684193 -0.001751994 -0.000190084 39 6 0.000682038 -0.001790141 0.000357970 40 6 0.001491279 0.000790446 0.000425181 41 6 0.000496823 0.000917529 -0.000258838 42 1 0.000395781 0.000157415 -0.000400969 43 1 -0.000061775 0.000034496 0.000089622 44 1 -0.000041346 0.000023883 0.000017184 45 1 0.000037956 0.000028447 -0.000096632 46 1 -0.002624226 0.000059160 -0.000252306 ------------------------------------------------------------------- Cartesian Forces: Max 0.008111201 RMS 0.001613849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004630697 RMS 0.001388949 Search for a local minimum. Step number 5 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -4.00D-03 DEPred=-4.20D-03 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 4.14D-01 DXNew= 4.2426D-01 1.2422D+00 Trust test= 9.53D-01 RLast= 4.14D-01 DXMaxT set to 4.24D-01 ITU= 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00426 0.00464 0.00882 0.00899 0.01505 Eigenvalues --- 0.01506 0.01510 0.01562 0.01703 0.01826 Eigenvalues --- 0.01868 0.01900 0.01968 0.01987 0.02170 Eigenvalues --- 0.02176 0.02342 0.02358 0.02440 0.02795 Eigenvalues --- 0.02816 0.02826 0.02828 0.02839 0.02845 Eigenvalues --- 0.02848 0.02852 0.02860 0.02861 0.02862 Eigenvalues --- 0.02863 0.02863 0.02865 0.02867 0.02869 Eigenvalues --- 0.04325 0.04889 0.05919 0.06212 0.06777 Eigenvalues --- 0.06813 0.10248 0.10254 0.10731 0.10731 Eigenvalues --- 0.15840 0.15949 0.15979 0.15995 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16095 0.16456 0.17295 Eigenvalues --- 0.20128 0.20646 0.21997 0.22000 0.22000 Eigenvalues --- 0.22001 0.23168 0.23462 0.23707 0.23973 Eigenvalues --- 0.24515 0.24885 0.24959 0.24998 0.25000 Eigenvalues --- 0.25000 0.25018 0.26750 0.27827 0.28760 Eigenvalues --- 0.30040 0.30369 0.31615 0.31844 0.31868 Eigenvalues --- 0.31932 0.31939 0.31950 0.31987 0.32036 Eigenvalues --- 0.32229 0.32605 0.33171 0.33203 0.33234 Eigenvalues --- 0.33245 0.33251 0.33254 0.33265 0.33273 Eigenvalues --- 0.33316 0.33328 0.33612 0.34903 0.40445 Eigenvalues --- 0.43369 0.44881 0.48556 0.50140 0.50367 Eigenvalues --- 0.50419 0.50588 0.50661 0.52172 0.52722 Eigenvalues --- 0.53444 0.56012 0.56139 0.56481 0.56684 Eigenvalues --- 0.56749 0.56905 0.56929 0.57967 0.96579 Eigenvalues --- 0.97913 4.92007 RFO step: Lambda=-7.12453314D-03 EMin= 4.25751809D-03 Quartic linear search produced a step of 0.04337. Iteration 1 RMS(Cart)= 0.21969412 RMS(Int)= 0.00693619 Iteration 2 RMS(Cart)= 0.01494093 RMS(Int)= 0.00015086 Iteration 3 RMS(Cart)= 0.00008128 RMS(Int)= 0.00014813 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84018 -0.00092 -0.00002 -0.00267 -0.00266 2.83752 R2 2.90904 0.00122 -0.00054 -0.00842 -0.00894 2.90010 R3 2.07477 -0.00120 0.00031 0.00269 0.00300 2.07777 R4 2.90127 0.00243 -0.00026 0.00233 0.00207 2.90334 R5 2.50689 0.00104 0.00020 0.00660 0.00682 2.51371 R6 2.05569 0.00002 0.00038 0.00835 0.00873 2.06442 R7 2.84382 0.00034 0.00005 0.00298 0.00302 2.84685 R8 2.05549 0.00008 0.00037 0.00835 0.00872 2.06421 R9 2.90341 -0.00039 -0.00039 -0.01101 -0.01145 2.89196 R10 2.07523 -0.00120 0.00029 0.00233 0.00263 2.07785 R11 2.90278 0.00150 -0.00027 -0.00117 -0.00144 2.90133 R12 2.58602 0.00043 -0.00095 -0.02520 -0.02616 2.55986 R13 2.86476 0.00424 -0.00021 0.00709 0.00688 2.87164 R14 2.86222 0.00451 -0.00026 0.00629 0.00603 2.86825 R15 2.30891 -0.00370 -0.00051 -0.01643 -0.01695 2.29196 R16 2.52902 -0.00331 0.00032 0.00088 0.00120 2.53022 R17 2.70694 0.00102 0.00033 0.01106 0.01139 2.71832 R18 2.06294 -0.00069 0.00047 0.00790 0.00837 2.07131 R19 2.06637 -0.00004 0.00044 0.00922 0.00966 2.07603 R20 2.06630 -0.00005 0.00044 0.00917 0.00960 2.07590 R21 2.30924 -0.00390 -0.00053 -0.01697 -0.01749 2.29175 R22 2.52929 -0.00314 0.00032 0.00113 0.00144 2.53073 R23 2.70722 0.00101 0.00032 0.01098 0.01130 2.71852 R24 2.06296 -0.00068 0.00047 0.00797 0.00844 2.07140 R25 2.06621 -0.00009 0.00044 0.00908 0.00952 2.07573 R26 2.06641 -0.00002 0.00044 0.00924 0.00967 2.07608 R27 2.64895 -0.00103 -0.00061 -0.01480 -0.01542 2.63352 R28 2.64699 -0.00157 -0.00064 -0.01650 -0.01714 2.62985 R29 2.63837 -0.00173 -0.00064 -0.01679 -0.01744 2.62093 R30 2.05596 -0.00009 0.00022 0.00435 0.00457 2.06053 R31 2.64199 -0.00186 -0.00064 -0.01697 -0.01761 2.62438 R32 2.05404 0.00001 0.00030 0.00637 0.00667 2.06070 R33 2.63964 -0.00221 -0.00066 -0.01806 -0.01871 2.62093 R34 2.05334 0.00000 0.00028 0.00595 0.00624 2.05958 R35 2.64166 -0.00125 -0.00062 -0.01549 -0.01609 2.62557 R36 2.05416 0.00001 0.00030 0.00643 0.00673 2.06089 R37 2.05362 -0.00137 0.00019 -0.00023 -0.00004 2.05358 R38 2.64776 -0.00176 -0.00061 -0.01623 -0.01684 2.63093 R39 2.64731 -0.00095 -0.00064 -0.01535 -0.01598 2.63133 R40 2.64151 -0.00174 -0.00065 -0.01696 -0.01760 2.62391 R41 2.05198 -0.00251 0.00017 -0.00402 -0.00385 2.04812 R42 2.64018 -0.00191 -0.00064 -0.01720 -0.01784 2.62233 R43 2.05420 0.00003 0.00030 0.00644 0.00674 2.06093 R44 2.64261 -0.00247 -0.00067 -0.01868 -0.01935 2.62325 R45 2.05362 0.00004 0.00028 0.00609 0.00637 2.06000 R46 2.63836 -0.00133 -0.00061 -0.01546 -0.01607 2.62228 R47 2.05406 0.00002 0.00029 0.00624 0.00653 2.06059 R48 2.05424 -0.00024 0.00026 0.00465 0.00491 2.05915 A1 1.99744 -0.00161 0.00011 0.00319 0.00282 2.00026 A2 1.89052 0.00100 0.00077 0.02017 0.02140 1.91192 A3 1.88851 0.00142 0.00041 0.02884 0.02921 1.91773 A4 1.83338 -0.00026 -0.00025 -0.01472 -0.01531 1.81806 A5 1.98844 0.00200 -0.00061 0.00233 0.00140 1.98983 A6 1.85757 -0.00279 -0.00041 -0.04455 -0.04524 1.81233 A7 2.15107 0.00035 -0.00040 -0.00519 -0.00596 2.14512 A8 2.01856 -0.00011 0.00033 0.00607 0.00645 2.02501 A9 2.11224 -0.00021 0.00003 0.00033 0.00040 2.11264 A10 2.15186 0.00135 -0.00032 0.00139 0.00033 2.15219 A11 2.10965 -0.00062 0.00000 -0.00176 -0.00206 2.10759 A12 2.02104 -0.00069 0.00029 0.00225 0.00225 2.02328 A13 1.99803 -0.00165 0.00005 0.00255 0.00227 2.00030 A14 1.88358 -0.00083 0.00069 0.00156 0.00275 1.88632 A15 1.89482 0.00457 0.00030 0.04252 0.04310 1.93792 A16 1.83881 0.00152 -0.00001 0.00602 0.00557 1.84438 A17 1.98781 -0.00120 -0.00066 -0.01562 -0.01673 1.97108 A18 1.85157 -0.00274 -0.00034 -0.04227 -0.04279 1.80878 A19 2.11949 0.00046 -0.00007 0.00371 0.00312 2.12262 A20 1.87291 -0.00416 0.00008 -0.00649 -0.00636 1.86656 A21 2.28759 0.00367 -0.00011 0.00069 0.00063 2.28822 A22 2.12232 0.00111 0.00004 0.00951 0.00914 2.13146 A23 1.87386 -0.00394 -0.00016 -0.01136 -0.01145 1.86242 A24 2.28432 0.00280 0.00005 0.00025 0.00035 2.28468 A25 2.10186 0.00003 -0.00083 -0.01461 -0.01574 2.08613 A26 2.06472 0.00084 0.00104 0.01638 0.01712 2.08184 A27 2.11648 -0.00088 -0.00021 -0.00241 -0.00292 2.11356 A28 2.01417 -0.00215 0.00087 0.01176 0.01263 2.02680 A29 1.84065 -0.00070 0.00062 0.00892 0.00955 1.85019 A30 1.93328 -0.00010 -0.00048 -0.01158 -0.01211 1.92117 A31 1.93313 -0.00014 -0.00046 -0.01134 -0.01185 1.92128 A32 1.92896 0.00040 0.00012 0.00591 0.00604 1.93500 A33 1.92935 0.00040 0.00012 0.00579 0.00592 1.93527 A34 1.89841 0.00012 0.00010 0.00234 0.00233 1.90074 A35 2.10036 -0.00065 -0.00073 -0.01478 -0.01555 2.08481 A36 2.06775 0.00129 0.00100 0.01743 0.01838 2.08614 A37 2.11503 -0.00065 -0.00026 -0.00250 -0.00280 2.11222 A38 2.01331 -0.00217 0.00086 0.01143 0.01229 2.02560 A39 1.84057 -0.00072 0.00061 0.00872 0.00934 1.84992 A40 1.93296 -0.00013 -0.00046 -0.01120 -0.01171 1.92125 A41 1.93364 -0.00010 -0.00049 -0.01173 -0.01227 1.92137 A42 1.92964 0.00042 0.00012 0.00593 0.00606 1.93570 A43 1.92886 0.00039 0.00012 0.00583 0.00596 1.93482 A44 1.89813 0.00013 0.00010 0.00248 0.00247 1.90060 A45 2.07860 -0.00206 0.00002 -0.00746 -0.00749 2.07111 A46 2.13673 0.00302 -0.00006 0.01101 0.01089 2.14762 A47 2.06659 -0.00093 0.00002 -0.00247 -0.00257 2.06402 A48 2.11101 0.00049 -0.00001 0.00154 0.00147 2.11249 A49 2.08566 -0.00043 -0.00000 -0.00232 -0.00229 2.08336 A50 2.08650 -0.00006 0.00001 0.00078 0.00082 2.08732 A51 2.09774 0.00001 -0.00002 -0.00065 -0.00072 2.09702 A52 2.08837 0.00006 0.00004 0.00118 0.00123 2.08959 A53 2.09706 -0.00007 -0.00002 -0.00057 -0.00058 2.09648 A54 2.08276 -0.00005 0.00005 0.00064 0.00065 2.08341 A55 2.10010 0.00002 -0.00003 -0.00042 -0.00047 2.09963 A56 2.10033 0.00003 -0.00002 -0.00025 -0.00029 2.10004 A57 2.09911 0.00008 -0.00003 -0.00036 -0.00038 2.09873 A58 2.09679 -0.00007 -0.00001 -0.00033 -0.00034 2.09645 A59 2.08728 -0.00001 0.00003 0.00068 0.00071 2.08799 A60 2.10914 0.00041 -0.00001 0.00133 0.00124 2.11038 A61 2.09199 -0.00019 -0.00006 -0.00249 -0.00262 2.08937 A62 2.08198 -0.00022 0.00007 0.00092 0.00092 2.08290 A63 2.10920 0.00463 0.00016 0.02198 0.02212 2.13131 A64 2.10124 -0.00328 -0.00017 -0.01713 -0.01732 2.08392 A65 2.07081 -0.00134 -0.00002 -0.00526 -0.00527 2.06554 A66 2.10719 0.00061 0.00002 0.00278 0.00278 2.10997 A67 2.08972 -0.00007 -0.00004 -0.00087 -0.00097 2.08876 A68 2.08611 -0.00054 0.00002 -0.00220 -0.00224 2.08387 A69 2.09774 0.00030 -0.00003 0.00042 0.00040 2.09814 A70 2.08831 -0.00013 0.00004 0.00036 0.00040 2.08871 A71 2.09709 -0.00016 -0.00001 -0.00080 -0.00082 2.09628 A72 2.08459 -0.00022 0.00003 -0.00057 -0.00053 2.08406 A73 2.09955 0.00013 -0.00001 0.00051 0.00050 2.10005 A74 2.09904 0.00010 -0.00002 0.00006 0.00004 2.09907 A75 2.09783 -0.00010 -0.00001 -0.00083 -0.00084 2.09698 A76 2.09661 0.00001 -0.00002 -0.00024 -0.00026 2.09634 A77 2.08872 0.00009 0.00003 0.00104 0.00107 2.08979 A78 2.10808 0.00076 0.00000 0.00350 0.00350 2.11157 A79 2.08422 -0.00052 -0.00001 -0.00304 -0.00307 2.08115 A80 2.09082 -0.00025 0.00000 -0.00059 -0.00062 2.09020 D1 0.17483 0.00032 0.00238 -0.03762 -0.03503 0.13980 D2 -3.02144 0.00086 0.00087 -0.01252 -0.01140 -3.03284 D3 2.21334 -0.00029 0.00265 -0.04048 -0.03795 2.17540 D4 -0.98292 0.00025 0.00113 -0.01538 -0.01432 -0.99724 D5 -2.06280 -0.00231 0.00277 -0.06738 -0.06459 -2.12739 D6 1.02412 -0.00177 0.00125 -0.04228 -0.04096 0.98316 D7 -0.14734 0.00058 -0.00213 0.06268 0.06064 -0.08669 D8 2.92368 0.00028 -0.00333 0.04160 0.03836 2.96204 D9 -2.21843 0.00041 -0.00297 0.04587 0.04298 -2.17545 D10 0.85258 0.00011 -0.00417 0.02479 0.02070 0.87328 D11 2.03868 0.00291 -0.00198 0.10778 0.10577 2.14444 D12 -1.17349 0.00262 -0.00319 0.08670 0.08348 -1.09001 D13 1.24323 -0.00096 -0.00287 -0.10457 -0.10725 1.13598 D14 -1.83047 -0.00095 -0.00236 -0.09711 -0.09925 -1.92971 D15 -0.99951 -0.00152 -0.00289 -0.13454 -0.13731 -1.13682 D16 2.20998 -0.00151 -0.00238 -0.12708 -0.12930 2.08068 D17 -3.01141 -0.00052 -0.00198 -0.08980 -0.09214 -3.10355 D18 0.19808 -0.00051 -0.00147 -0.08233 -0.08413 0.11395 D19 -0.01677 -0.00100 -0.00027 -0.02879 -0.02891 -0.04568 D20 3.08488 0.00029 -0.00162 0.03014 0.02857 3.11345 D21 -3.10085 -0.00157 0.00133 -0.05535 -0.05386 3.12848 D22 0.00080 -0.00028 -0.00003 0.00358 0.00362 0.00442 D23 -0.16459 0.00062 -0.00209 0.06802 0.06577 -0.09881 D24 -2.20556 0.00026 -0.00258 0.05793 0.05556 -2.15000 D25 2.07798 0.00157 -0.00268 0.08498 0.08246 2.16043 D26 3.01509 -0.00061 -0.00080 0.01192 0.01094 3.02603 D27 0.97412 -0.00097 -0.00128 0.00183 0.00073 0.97485 D28 -1.02553 0.00034 -0.00139 0.02888 0.02762 -0.99791 D29 0.18549 0.00025 0.00232 -0.03914 -0.03691 0.14858 D30 -2.87937 0.00045 0.00383 -0.01395 -0.01023 -2.88960 D31 2.25198 -0.00068 0.00319 -0.03178 -0.02849 2.22349 D32 -0.81288 -0.00048 0.00470 -0.00659 -0.00181 -0.81468 D33 -2.00933 -0.00367 0.00242 -0.08732 -0.08479 -2.09412 D34 1.20900 -0.00347 0.00393 -0.06213 -0.05811 1.15089 D35 1.40918 -0.00103 0.00157 -0.08509 -0.08364 1.32554 D36 -1.67742 -0.00180 0.00208 -0.10838 -0.10644 -1.78385 D37 -2.62570 -0.00036 0.00138 -0.05828 -0.05729 -2.68299 D38 0.57089 -0.00114 0.00189 -0.08157 -0.08009 0.49080 D39 -0.61130 -0.00087 0.00079 -0.08577 -0.08443 -0.69573 D40 2.58528 -0.00164 0.00130 -0.10905 -0.10723 2.47805 D41 -0.03102 -0.00094 -0.00021 -0.02477 -0.02495 -0.05597 D42 -3.08347 -0.00024 0.00132 0.00221 0.00368 -3.07979 D43 3.01334 -0.00163 -0.00212 -0.05699 -0.05916 2.95418 D44 -0.03911 -0.00093 -0.00059 -0.03000 -0.03052 -0.06963 D45 0.06536 0.00095 0.00053 0.05006 0.05062 0.11598 D46 -3.08681 0.00097 0.00142 0.06612 0.06753 -3.01928 D47 -2.98937 0.00142 0.00224 0.07844 0.08069 -2.90868 D48 0.14166 0.00144 0.00313 0.09450 0.09760 0.23925 D49 -0.10587 -0.00258 -0.00174 -0.12362 -0.12548 -0.23134 D50 3.01893 -0.00326 -0.00314 -0.16678 -0.16991 2.84902 D51 2.95620 -0.00305 -0.00310 -0.14693 -0.15004 2.80616 D52 -0.20219 -0.00373 -0.00450 -0.19009 -0.19447 -0.39666 D53 -3.12481 0.00040 0.00048 0.02003 0.02062 -3.10419 D54 -0.00016 -0.00027 -0.00092 -0.02363 -0.02465 -0.02481 D55 3.13373 0.00000 -0.00000 0.00038 0.00037 3.13410 D56 -1.06210 0.00001 0.00025 0.00656 0.00672 -1.05539 D57 1.04598 0.00001 -0.00027 -0.00578 -0.00596 1.04002 D58 -3.13993 0.00010 0.00015 0.00647 0.00658 -3.13335 D59 -0.00900 0.00013 0.00103 0.02260 0.02368 0.01468 D60 -3.12480 -0.00004 -0.00002 -0.00197 -0.00199 -3.12679 D61 -1.03684 -0.00003 0.00024 0.00432 0.00447 -1.03237 D62 1.07101 -0.00003 -0.00027 -0.00786 -0.00804 1.06297 D63 -3.08923 -0.00017 0.00068 0.00508 0.00589 -3.08334 D64 0.05846 -0.00025 0.00082 0.00458 0.00550 0.06396 D65 -0.00041 0.00070 0.00018 0.02786 0.02803 0.02762 D66 -3.13591 0.00062 0.00033 0.02736 0.02764 -3.10827 D67 3.09205 0.00017 -0.00059 0.00047 -0.00002 3.09203 D68 -0.06217 -0.00052 -0.00075 -0.02215 -0.02280 -0.08497 D69 0.00508 -0.00057 -0.00008 -0.02251 -0.02258 -0.01750 D70 3.13405 -0.00126 -0.00024 -0.04513 -0.04536 3.08870 D71 -0.00330 -0.00032 -0.00014 -0.01333 -0.01346 -0.01676 D72 -3.13755 -0.00020 0.00003 -0.00623 -0.00621 3.13942 D73 3.13219 -0.00025 -0.00028 -0.01284 -0.01308 3.11911 D74 -0.00206 -0.00012 -0.00011 -0.00574 -0.00583 -0.00790 D75 0.00235 -0.00020 -0.00002 -0.00709 -0.00713 -0.00479 D76 -3.13608 0.00011 0.00011 0.00559 0.00569 -3.13038 D77 3.13657 -0.00033 -0.00019 -0.01422 -0.01440 3.12216 D78 -0.00186 -0.00001 -0.00006 -0.00153 -0.00158 -0.00344 D79 0.00229 0.00033 0.00012 0.01238 0.01250 0.01478 D80 -3.13893 0.00047 0.00010 0.01705 0.01718 -3.12175 D81 3.14071 0.00001 -0.00001 -0.00031 -0.00033 3.14038 D82 -0.00051 0.00016 -0.00003 0.00436 0.00435 0.00384 D83 -0.00608 0.00006 -0.00007 0.00262 0.00259 -0.00349 D84 -3.13512 0.00075 0.00009 0.02515 0.02531 -3.10981 D85 3.13514 -0.00008 -0.00005 -0.00202 -0.00207 3.13307 D86 0.00610 0.00060 0.00011 0.02050 0.02065 0.02675 D87 -3.09284 0.00012 0.00061 0.01134 0.01202 -3.08081 D88 0.02906 -0.00027 0.00029 -0.00568 -0.00534 0.02372 D89 -0.01798 0.00004 0.00010 0.00352 0.00362 -0.01436 D90 3.10392 -0.00036 -0.00022 -0.01349 -0.01374 3.09018 D91 3.08604 0.00017 -0.00070 -0.01164 -0.01225 3.07380 D92 -0.06852 -0.00008 -0.00096 -0.02317 -0.02404 -0.09256 D93 0.01087 -0.00006 -0.00020 -0.00540 -0.00562 0.00525 D94 3.13949 -0.00030 -0.00046 -0.01693 -0.01741 3.12208 D95 0.01153 0.00002 0.00003 0.00018 0.00022 0.01175 D96 -3.13954 -0.00006 -0.00002 -0.00223 -0.00225 3.14139 D97 -3.11041 0.00041 0.00035 0.01715 0.01752 -3.09289 D98 0.02170 0.00033 0.00031 0.01473 0.01505 0.03675 D99 0.00234 -0.00003 -0.00006 -0.00198 -0.00206 0.00028 D100 3.13988 -0.00004 0.00004 0.00001 0.00005 3.13993 D101 -3.12972 0.00005 -0.00002 0.00043 0.00041 -3.12931 D102 0.00782 0.00004 0.00008 0.00243 0.00252 0.01034 D103 -0.00941 0.00001 -0.00003 0.00013 0.00010 -0.00931 D104 3.14045 0.00003 0.00016 0.00384 0.00401 -3.13872 D105 3.13624 0.00002 -0.00014 -0.00187 -0.00201 3.13423 D106 0.00291 0.00004 0.00005 0.00184 0.00190 0.00481 D107 0.00274 0.00003 0.00017 0.00361 0.00380 0.00654 D108 -3.12584 0.00028 0.00043 0.01519 0.01567 -3.11017 D109 3.13610 0.00001 -0.00002 -0.00009 -0.00010 3.13600 D110 0.00752 0.00026 0.00024 0.01150 0.01177 0.01929 Item Value Threshold Converged? Maximum Force 0.004631 0.000450 NO RMS Force 0.001389 0.000300 NO Maximum Displacement 1.091643 0.001800 NO RMS Displacement 0.225050 0.001200 NO Predicted change in Energy=-4.811068D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011933 0.051378 0.022274 2 6 0 0.012759 0.011523 1.523093 3 6 0 1.140547 0.033206 2.228117 4 6 0 2.509411 0.042289 1.599127 5 6 0 2.512197 -0.112629 0.076633 6 6 0 1.365189 -0.075336 -0.643070 7 6 0 1.116229 -0.273667 -2.127131 8 8 0 -0.000878 -0.543139 -2.515034 9 8 0 2.120020 -0.078209 -2.991389 10 6 0 1.797116 -0.238267 -4.383985 11 1 0 2.723125 -0.035445 -4.934246 12 1 0 1.444935 -1.261335 -4.574252 13 1 0 1.007604 0.469233 -4.671838 14 6 0 3.937972 -0.442930 -0.332351 15 8 0 4.771161 -0.650183 0.524144 16 8 0 4.256867 -0.493524 -1.632049 17 6 0 5.624081 -0.822928 -1.934924 18 1 0 5.704446 -0.803268 -3.027934 19 1 0 6.299371 -0.086325 -1.478918 20 1 0 5.867803 -1.819765 -1.542664 21 1 0 3.068724 -0.821426 1.986654 22 6 0 3.328486 1.248868 2.079222 23 6 0 3.876409 1.217864 3.360215 24 6 0 4.566362 2.307938 3.869425 25 6 0 4.738981 3.447851 3.095176 26 6 0 4.220408 3.481706 1.809280 27 6 0 3.519795 2.391527 1.308220 28 1 0 3.145538 2.422093 0.288452 29 1 0 4.364838 4.363494 1.184019 30 1 0 5.289734 4.301886 3.489048 31 1 0 4.984650 2.261206 4.875403 32 1 0 3.764396 0.319630 3.968138 33 1 0 1.116794 0.029141 3.320184 34 1 0 -0.960891 -0.006660 2.018178 35 1 0 -0.575676 -0.812015 -0.359395 36 6 0 -0.827590 1.262819 -0.454780 37 6 0 -0.420298 2.571654 -0.211139 38 6 0 -1.212343 3.647102 -0.590672 39 6 0 -2.435147 3.429708 -1.209657 40 6 0 -2.858241 2.128708 -1.445018 41 6 0 -2.058054 1.057630 -1.073440 42 1 0 -2.382952 0.039846 -1.287699 43 1 0 -3.815845 1.944711 -1.933030 44 1 0 -3.059102 4.272686 -1.506969 45 1 0 -0.873980 4.664253 -0.389876 46 1 0 0.510956 2.755270 0.312042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501551 0.000000 3 C 2.488832 1.330200 0.000000 4 C 2.973840 2.497999 1.506486 0.000000 5 C 2.530037 2.890476 2.555694 1.530358 0.000000 6 C 1.534668 2.555166 2.882006 2.520025 1.354618 7 C 2.449153 3.824019 4.366114 3.990712 2.613663 8 O 2.606051 4.076065 4.912484 4.854955 3.635604 9 O 3.693803 4.982886 5.311781 4.608577 3.093177 10 C 4.771968 6.175751 6.650164 6.031891 4.519319 11 H 5.661728 7.003250 7.335441 6.537329 5.015910 12 H 4.997372 6.391315 6.931140 6.398683 4.908085 13 H 4.821695 6.290977 6.914996 6.462407 5.015011 14 C 3.996480 4.365375 3.822079 2.450883 1.519606 15 O 4.860252 4.906948 4.068403 2.598195 2.364773 16 O 4.610462 5.312480 4.988965 3.712303 2.471548 17 C 6.029900 6.643879 6.177860 4.789497 3.772892 18 H 6.535379 7.332874 7.011058 5.686203 4.506193 19 H 6.488845 6.967290 6.353728 4.884127 4.094279 20 H 6.365650 6.858135 6.324495 4.961541 4.098357 21 H 3.756465 3.201190 2.122868 1.099552 2.111942 22 C 4.101636 3.582506 2.507406 1.535320 2.555458 23 C 5.255639 4.445004 3.189044 2.520335 3.796471 24 C 6.391668 5.613741 4.427698 3.810310 4.946111 25 C 6.599238 6.051196 5.035904 4.336703 5.171769 26 C 5.733521 5.461537 4.642534 3.847241 4.340426 27 C 4.427535 4.243806 3.474005 2.573795 2.966962 28 H 3.957369 4.141194 3.672747 2.790339 2.621222 29 H 6.253010 6.164026 5.498872 4.720989 4.969332 30 H 7.628435 7.079453 6.085009 5.426432 6.232755 31 H 7.307670 6.404588 5.171967 4.667374 5.897144 32 H 5.468314 4.488647 3.161376 2.695203 4.110798 33 H 3.485790 2.109203 1.092333 2.213955 3.533818 34 H 2.210774 1.092444 2.112274 3.495854 3.980347 35 H 1.099510 2.137342 3.217924 3.752786 3.195969 36 C 1.536381 2.486748 3.547316 4.104121 3.650813 37 C 2.563793 3.122398 3.850964 4.272931 3.985939 38 C 3.840042 4.380218 5.151884 5.625064 5.334142 39 C 4.336212 5.014395 6.011664 6.619103 6.219237 40 C 3.817030 4.640560 5.820082 6.513958 6.015033 41 C 2.529771 3.482038 4.709646 5.388438 4.855859 42 H 2.708854 3.693343 4.977554 5.680579 5.084007 43 H 4.677357 5.508195 6.747948 7.490274 6.950935 44 H 5.426165 6.064249 7.039965 7.651955 7.264857 45 H 4.710797 5.108195 5.688480 6.063499 5.873877 46 H 2.769190 3.040229 3.387825 3.607031 3.505029 6 7 8 9 10 6 C 0.000000 7 C 1.517813 0.000000 8 O 2.364154 1.212852 0.000000 9 O 2.466654 1.338933 2.222899 0.000000 10 C 3.769292 2.357594 2.611266 1.438475 0.000000 11 H 4.501086 3.243263 3.678387 2.034762 1.096090 12 H 4.106963 2.659311 2.616593 2.088296 1.098590 13 H 4.081102 2.653155 2.587226 2.088318 1.098520 14 C 2.617420 3.348451 4.504296 3.241675 4.587035 15 O 3.646023 4.530955 5.658658 4.440121 5.753638 16 O 3.084601 3.187013 4.348623 2.566400 3.699822 17 C 4.512864 4.545257 5.661711 3.734858 4.580981 18 H 5.004659 4.705705 5.734235 3.657206 4.174365 19 H 5.004490 5.226877 6.401199 4.444616 5.360299 20 H 4.911806 5.030852 6.084134 4.379235 5.210061 21 H 3.220890 4.586449 5.455740 5.121848 6.522431 22 C 3.608175 4.990551 5.950053 5.378905 6.806593 23 C 4.899478 6.320936 7.256241 6.716217 8.149626 24 C 6.024128 7.384226 8.351624 7.664793 9.070318 25 C 6.145715 7.365224 8.358751 7.505887 8.841940 26 C 5.178692 6.263712 7.260738 6.334907 7.620176 27 C 3.812516 4.968102 5.968641 5.152243 6.502665 28 H 3.205391 4.149730 5.152869 4.249771 5.543233 29 H 5.660333 6.558997 7.537739 6.496304 7.666295 30 H 7.185856 8.360341 9.354883 8.439691 9.736325 31 H 7.000962 8.392005 9.345501 8.692835 10.106632 32 H 5.213006 6.672113 7.546732 7.162211 8.598802 33 H 3.972404 5.455725 5.968790 6.391709 7.738771 34 H 3.535195 4.644277 4.664701 5.881572 6.974807 35 H 2.095262 2.505445 2.247102 3.838312 4.707086 36 C 2.575732 2.989311 2.861744 4.113532 4.957923 37 C 3.221969 3.758696 3.896893 4.604865 5.497748 38 C 4.528020 4.812005 4.767487 5.544910 6.208234 39 C 5.200857 5.212391 4.838718 6.019103 6.437582 40 C 4.830972 4.693943 4.055641 5.660815 5.992700 41 C 3.631449 3.599818 2.978696 4.735500 5.244178 42 H 3.804914 3.612091 2.742352 4.815937 5.209348 43 H 5.708563 5.411490 4.591524 6.359781 6.502147 44 H 6.263064 6.203815 5.793194 6.925106 7.225564 45 H 5.248018 5.600183 5.691707 6.182463 6.864574 46 H 3.107134 3.935782 4.374223 4.640080 5.715606 11 12 13 14 15 11 H 0.000000 12 H 1.807255 0.000000 13 H 1.807365 1.787637 0.000000 14 C 4.776959 4.987860 5.315096 0.000000 15 O 5.862284 6.118081 6.512732 1.212741 0.000000 16 O 3.669701 4.141625 4.552465 1.339204 2.222207 17 C 4.246364 4.962208 5.520167 2.357033 2.608511 18 H 3.621029 4.554597 5.136342 3.242906 3.675828 19 H 4.973069 5.875993 6.205335 2.649148 2.581786 20 H 4.957381 5.391116 6.217136 2.661725 2.615767 21 H 6.973956 6.773160 7.088691 2.505322 2.250900 22 C 7.155742 7.356466 7.181304 3.008212 2.847099 23 C 8.467521 8.661077 8.561797 4.049329 3.511906 24 C 9.294815 9.683940 9.433916 5.061331 4.470272 25 C 8.981572 9.583699 9.117119 5.246688 4.837885 26 C 7.751603 8.423133 7.835943 4.479857 4.362042 27 C 6.744869 7.228549 6.765162 3.301590 3.381227 28 H 5.787443 6.332897 5.743596 3.036726 3.483832 29 H 7.712266 8.562839 7.792776 5.057994 5.073213 30 H 9.815895 10.523721 9.981279 6.240483 5.795047 31 H 10.325614 10.688024 10.496565 5.960586 5.239773 32 H 8.970103 8.991761 9.070362 4.371022 3.716882 33 H 8.409523 8.005943 8.004875 4.639279 4.651207 34 H 7.868226 7.128979 6.989832 5.451071 5.958412 35 H 5.693365 4.695719 4.769228 4.528794 5.421761 36 C 5.861627 5.339080 4.667043 5.063117 5.996990 37 C 6.243861 6.099807 5.133898 5.300653 6.154033 38 C 6.922116 6.857317 5.628759 6.581857 7.450624 39 C 7.244834 6.955675 5.709960 7.508904 8.460641 40 C 6.928918 6.308868 5.301979 7.351181 8.355095 41 C 6.241819 5.468475 4.763711 6.225209 7.218523 42 H 6.274949 5.210299 4.809640 6.410916 7.412168 43 H 7.462334 6.703028 5.739665 8.269503 9.300959 44 H 7.983756 7.766593 6.404744 8.519144 9.469587 45 H 7.461744 7.615705 6.282814 7.017230 7.806810 46 H 6.340766 6.393848 5.505605 4.731613 5.458154 16 17 18 19 20 16 O 0.000000 17 C 1.438581 0.000000 18 H 2.034680 1.096137 0.000000 19 H 2.088320 1.098427 1.807594 0.000000 20 H 2.088545 1.098614 1.807202 1.787492 0.000000 21 H 3.822854 4.680665 5.665109 4.794543 4.613849 22 C 4.203730 5.067096 5.994956 4.823822 5.383558 23 C 5.291152 5.937818 6.945153 5.566764 6.101726 24 C 6.181439 6.679189 7.651693 6.110694 6.929819 25 C 6.173615 6.657692 7.516423 5.987282 7.108556 26 C 5.257996 5.875308 6.630386 5.278748 6.484985 27 C 4.184731 5.027796 5.812199 4.651229 5.601398 28 H 3.663905 4.649381 5.286718 4.400275 5.362562 29 H 5.615382 6.181624 6.799304 5.534848 6.922889 30 H 7.091431 7.469604 8.288887 6.704957 7.945244 31 H 7.103881 7.503420 8.507165 6.900492 7.656753 32 H 5.680302 6.293648 7.346409 6.021737 6.274573 33 H 5.887092 6.975516 7.876425 7.064264 7.045412 34 H 6.386407 7.723675 8.397889 8.058997 7.911890 35 H 5.007450 6.396827 6.823570 7.003301 6.628281 36 C 5.506579 6.940118 7.318288 7.325478 7.450779 37 C 5.769763 7.143468 7.539026 7.336625 7.784454 38 C 6.938408 8.277975 8.578346 8.435242 8.995632 39 C 7.768734 9.141230 9.352925 9.419491 9.828878 40 C 7.585239 8.994551 9.188129 9.421751 9.578299 41 C 6.526588 7.955743 8.218236 8.445093 8.445045 42 H 6.670102 8.079347 8.315363 8.685345 8.461567 43 H 8.438261 9.837277 9.969260 10.327096 10.396956 44 H 8.732457 10.077008 10.241017 10.323894 10.807815 45 H 7.380464 8.644138 8.951471 8.672426 9.424598 46 H 5.325974 6.632979 7.126779 6.692380 7.284688 21 22 23 24 25 21 H 0.000000 22 C 2.088580 0.000000 23 C 2.587997 1.393601 0.000000 24 C 3.947235 2.420494 1.386936 0.000000 25 C 4.716493 2.803067 2.405643 1.388762 0.000000 26 C 4.458114 2.419495 2.765631 2.396166 1.386936 27 C 3.314635 1.391658 2.390677 2.768042 2.407373 28 H 3.661995 2.148670 3.379359 3.854237 3.386583 29 H 5.404399 3.402397 3.856083 3.387820 2.151954 30 H 5.782594 3.892945 3.394889 2.154944 1.089881 31 H 4.638778 3.403871 2.147686 1.090478 2.153529 32 H 2.390030 2.149769 1.090386 2.146220 3.390818 33 H 2.512330 2.814126 3.005020 4.170624 4.985825 34 H 4.111282 4.469769 5.167203 6.271762 6.751453 35 H 4.334246 5.043468 6.146296 7.352385 7.637152 36 C 5.048361 4.867683 6.056717 6.991834 6.954371 37 C 5.340090 4.587908 5.748826 6.448823 6.190121 38 C 6.703573 5.787831 6.885208 7.421540 7.003102 39 C 7.653833 6.985145 8.100106 8.722188 8.366603 40 C 7.457117 7.174258 8.323185 9.132369 8.948257 41 C 6.259304 6.244250 7.409508 8.359310 8.324074 42 H 6.417472 6.739318 7.884822 8.946123 9.030283 43 H 8.391229 8.223370 9.365762 10.201068 10.036301 44 H 8.700898 7.924993 9.006815 9.534859 9.092315 45 H 7.161389 5.951640 6.964694 7.300081 6.717928 46 H 4.705237 3.651116 4.793876 5.413076 5.108983 26 27 28 29 30 26 C 0.000000 27 C 1.389392 0.000000 28 H 2.142672 1.086706 0.000000 29 H 1.090579 2.148994 2.461254 0.000000 30 H 2.153549 3.396787 4.286609 2.484429 0.000000 31 H 3.387447 3.858442 4.944526 4.293029 2.485846 32 H 3.855819 3.380495 4.282922 4.946179 4.291217 33 H 4.882157 3.924702 4.362731 5.822337 5.974805 34 H 6.249655 5.131461 5.074795 6.939557 7.732874 35 H 6.792762 5.460449 4.972584 7.319610 8.681332 36 C 5.960849 4.825134 4.205004 6.265873 7.887419 37 C 5.142610 4.226728 3.603768 5.296667 7.020652 38 C 5.941541 5.251227 4.611359 5.896414 7.703886 39 C 7.308427 6.548195 5.865464 7.269212 9.083629 40 C 7.907486 6.951888 6.255906 8.004935 9.770221 41 C 7.321564 6.209991 5.549223 7.568250 9.237504 42 H 8.064864 6.863790 6.222825 8.386655 9.992617 43 H 8.997144 8.032245 7.322822 9.082405 10.856646 44 H 8.038310 7.399050 6.719061 7.897123 9.729548 45 H 5.673402 5.230112 4.652304 5.478395 7.291690 46 H 4.065645 3.190265 2.655670 4.266045 5.943241 31 32 33 34 35 31 H 0.000000 32 H 2.466144 0.000000 33 H 4.728756 2.741172 0.000000 34 H 6.975414 5.122221 2.452198 0.000000 35 H 8.231951 6.232526 4.136580 2.539653 0.000000 36 C 7.949199 6.445010 4.421872 2.782960 2.092247 37 C 7.428509 6.328478 4.614896 3.451058 3.390478 38 C 8.378628 7.524808 5.814578 4.496588 4.510273 39 C 9.666786 8.655431 6.685776 4.939734 4.708800 40 C 10.073541 8.742674 6.551049 4.489260 3.877697 41 C 9.297150 7.737123 5.517370 3.448852 2.490558 42 H 9.858997 8.092712 5.786270 3.599061 2.203103 43 H 11.131201 9.742931 7.456312 5.250776 4.535919 44 H 10.463397 9.600186 7.664671 5.928064 5.773951 45 H 8.235372 7.706008 6.261948 5.255826 5.484471 46 H 6.409548 5.466649 4.104599 3.564476 3.789078 36 37 38 39 40 36 C 0.000000 37 C 1.392227 0.000000 38 C 2.418947 1.388513 0.000000 39 C 2.801693 2.406847 1.387679 0.000000 40 C 2.419479 2.768073 2.396750 1.388167 0.000000 41 C 1.392438 2.391250 2.766525 2.405724 1.387652 42 H 2.146757 3.379503 3.855965 3.391162 2.148020 43 H 3.402919 3.858459 3.387961 2.152861 1.090419 44 H 3.891791 3.396464 2.154408 1.090103 2.154257 45 H 3.402369 2.148661 1.090598 2.152530 3.388157 46 H 2.146423 1.083820 2.140097 3.383779 3.851147 41 42 43 44 45 41 C 0.000000 42 H 1.089656 0.000000 43 H 2.148403 2.469442 0.000000 44 H 3.395089 4.292107 2.484684 0.000000 45 H 3.857074 4.946536 4.293227 2.485152 0.000000 46 H 3.376589 4.278714 4.941514 4.284468 2.460682 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472413 -0.375795 1.326270 2 6 0 0.652822 -1.386004 2.076206 3 6 0 -0.676897 -1.404182 2.045412 4 6 0 -1.501339 -0.383745 1.304800 5 6 0 -0.695531 0.765516 0.694991 6 6 0 0.658890 0.751680 0.676512 7 6 0 1.656966 1.791035 0.199710 8 8 0 2.806369 1.735958 0.582922 9 8 0 1.268743 2.710880 -0.692427 10 6 0 2.281184 3.632808 -1.133135 11 1 0 1.791891 4.296612 -1.855195 12 1 0 2.669854 4.202983 -0.278304 13 1 0 3.110237 3.086280 -1.602949 14 6 0 -1.688743 1.852854 0.320253 15 8 0 -2.851979 1.734584 0.642175 16 8 0 -1.268008 2.922925 -0.366332 17 6 0 -2.268060 3.910787 -0.672172 18 1 0 -1.754547 4.694153 -1.241520 19 1 0 -3.074674 3.459620 -1.265776 20 1 0 -2.693535 4.316797 0.255772 21 1 0 -2.190125 0.084506 2.022662 22 6 0 -2.437580 -1.060540 0.293559 23 6 0 -3.583202 -1.698123 0.765960 24 6 0 -4.426819 -2.383556 -0.095482 25 6 0 -4.149206 -2.427394 -1.455507 26 6 0 -3.025798 -1.775432 -1.941813 27 6 0 -2.177491 -1.100187 -1.073004 28 1 0 -1.317868 -0.569398 -1.473305 29 1 0 -2.806270 -1.786345 -3.010012 30 1 0 -4.816086 -2.956495 -2.136068 31 1 0 -5.316560 -2.876523 0.297563 32 1 0 -3.821130 -1.651750 1.829061 33 1 0 -1.237682 -2.171546 2.583802 34 1 0 1.213742 -2.138242 2.635616 35 1 0 2.143703 0.144626 2.024450 36 6 0 2.429528 -1.092196 0.361299 37 6 0 1.968803 -1.840384 -0.718629 38 6 0 2.852626 -2.536143 -1.532721 39 6 0 4.214984 -2.505921 -1.270575 40 6 0 4.684767 -1.774793 -0.188096 41 6 0 3.798326 -1.072521 0.616027 42 1 0 4.176710 -0.476977 1.446390 43 1 0 5.753253 -1.740931 0.026856 44 1 0 4.910304 -3.052749 -1.907626 45 1 0 2.469994 -3.116172 -2.373295 46 1 0 0.903918 -1.909809 -0.908014 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2649272 0.1743777 0.1271107 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2307.9108473210 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.28D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133847/Gau-95070.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999816 -0.016358 -0.000638 -0.009989 Ang= -2.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.24046813 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003003833 0.000116642 -0.000316022 2 6 0.000699711 0.000772054 0.000741551 3 6 -0.000300725 0.000276064 0.000913927 4 6 0.001730683 -0.000943952 0.002036510 5 6 0.003127235 -0.003122851 0.001472505 6 6 -0.001833883 0.000254723 -0.004103477 7 6 0.005133472 0.001972392 -0.005135351 8 8 -0.007649843 -0.008316781 -0.006175679 9 8 0.007135162 0.004318861 0.004722812 10 6 -0.004172115 -0.000921079 0.000937700 11 1 -0.002805027 -0.000545702 0.003369692 12 1 0.001155347 0.003394443 -0.000377173 13 1 0.002618065 -0.002428855 0.000066518 14 6 0.002085235 0.001034586 -0.006505591 15 8 0.008502369 -0.005074308 0.005866347 16 8 -0.007341651 0.001643915 -0.005319757 17 6 0.001013540 -0.000313421 0.004243536 18 1 -0.001737195 0.000238292 0.004049072 19 1 -0.001465323 -0.002690656 -0.001911356 20 1 0.000137395 0.003148398 -0.001706611 21 1 -0.003109252 -0.000300716 -0.000749520 22 6 -0.004646126 -0.002273495 -0.000528288 23 6 -0.001688720 -0.006241731 0.005267224 24 6 0.003888649 -0.001039672 0.008618612 25 6 0.004956967 0.007661333 0.003324090 26 6 0.001426189 0.007377069 -0.005397920 27 6 -0.003421934 0.000147806 -0.007240153 28 1 -0.001856147 0.000814548 0.000100593 29 1 -0.000371374 -0.001799414 0.001200684 30 1 -0.001198629 -0.001476034 -0.000616038 31 1 -0.000850683 0.000073310 -0.001982774 32 1 -0.000034322 0.001278685 -0.000586732 33 1 0.000161860 0.000197398 -0.003019486 34 1 0.002885648 0.000251576 -0.001456148 35 1 0.001589243 -0.000141913 0.004046565 36 6 0.001450998 -0.003429756 0.003468527 37 6 0.006310613 0.000256709 0.004673246 38 6 0.002982296 0.009107753 0.001563238 39 6 -0.005324464 0.007562714 -0.002692398 40 6 -0.007901289 -0.002003217 -0.004757708 41 6 -0.004071916 -0.007836742 -0.002789436 42 1 0.000398449 0.002265590 0.000695995 43 1 0.001773660 0.000241993 0.001134522 44 1 0.001147440 -0.001500336 0.000708111 45 1 -0.000519726 -0.002118107 -0.000425339 46 1 0.002993948 0.000111882 0.000571379 ------------------------------------------------------------------- Cartesian Forces: Max 0.009107753 RMS 0.003558885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017546806 RMS 0.003693503 Search for a local minimum. Step number 6 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.71D-04 DEPred=-4.81D-03 R= 3.55D-02 Trust test= 3.55D-02 RLast= 5.90D-01 DXMaxT set to 2.12D-01 ITU= -1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00461 0.00482 0.00877 0.01124 0.01214 Eigenvalues --- 0.01505 0.01506 0.01521 0.01700 0.01824 Eigenvalues --- 0.01875 0.01892 0.01970 0.02149 0.02170 Eigenvalues --- 0.02176 0.02344 0.02405 0.02435 0.02814 Eigenvalues --- 0.02824 0.02827 0.02830 0.02840 0.02847 Eigenvalues --- 0.02850 0.02859 0.02861 0.02862 0.02862 Eigenvalues --- 0.02863 0.02865 0.02866 0.02869 0.02951 Eigenvalues --- 0.04122 0.05188 0.06383 0.06631 0.06676 Eigenvalues --- 0.07272 0.10381 0.10394 0.10716 0.10717 Eigenvalues --- 0.15926 0.15972 0.15991 0.15994 0.15996 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 0.16002 0.16178 0.17096 0.17857 Eigenvalues --- 0.20888 0.21369 0.21997 0.22000 0.22000 Eigenvalues --- 0.22007 0.23460 0.23498 0.23792 0.24029 Eigenvalues --- 0.24785 0.24971 0.24985 0.24993 0.25000 Eigenvalues --- 0.25008 0.26168 0.27406 0.27824 0.29009 Eigenvalues --- 0.30024 0.30320 0.31724 0.31866 0.31885 Eigenvalues --- 0.31932 0.31939 0.31950 0.31986 0.32036 Eigenvalues --- 0.32310 0.32642 0.33171 0.33203 0.33234 Eigenvalues --- 0.33245 0.33252 0.33254 0.33267 0.33299 Eigenvalues --- 0.33316 0.33591 0.34113 0.34642 0.40483 Eigenvalues --- 0.43369 0.44907 0.49235 0.50134 0.50293 Eigenvalues --- 0.50322 0.50527 0.50578 0.52172 0.52616 Eigenvalues --- 0.56007 0.56120 0.56480 0.56672 0.56749 Eigenvalues --- 0.56892 0.56924 0.57687 0.63149 0.97900 Eigenvalues --- 1.01165 5.00485 RFO step: Lambda=-2.94501372D-03 EMin= 4.60992202D-03 Quartic linear search produced a step of -0.51393. Iteration 1 RMS(Cart)= 0.09899456 RMS(Int)= 0.00152578 Iteration 2 RMS(Cart)= 0.00310948 RMS(Int)= 0.00005871 Iteration 3 RMS(Cart)= 0.00000299 RMS(Int)= 0.00005868 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83752 -0.00122 0.00137 -0.00485 -0.00348 2.83404 R2 2.90010 0.00342 0.00459 0.00514 0.00976 2.90987 R3 2.07777 -0.00211 -0.00154 -0.00375 -0.00529 2.07248 R4 2.90334 0.00183 -0.00106 0.00716 0.00610 2.90944 R5 2.51371 -0.00248 -0.00351 0.00018 -0.00335 2.51037 R6 2.06442 -0.00324 -0.00449 -0.00105 -0.00553 2.05889 R7 2.84685 -0.00293 -0.00155 -0.00389 -0.00547 2.84137 R8 2.06421 -0.00302 -0.00448 -0.00067 -0.00515 2.05906 R9 2.89196 0.00220 0.00588 -0.00105 0.00484 2.89680 R10 2.07785 -0.00161 -0.00135 -0.00322 -0.00457 2.07329 R11 2.90133 0.00220 0.00074 0.00490 0.00564 2.90698 R12 2.55986 0.00249 0.01345 -0.00398 0.00949 2.56935 R13 2.87164 0.00190 -0.00354 0.01430 0.01076 2.88240 R14 2.86825 0.00263 -0.00310 0.01473 0.01163 2.87988 R15 2.29196 0.01087 0.00871 -0.00394 0.00477 2.29673 R16 2.53022 -0.00212 -0.00062 -0.00698 -0.00759 2.52262 R17 2.71832 -0.00309 -0.00585 0.00359 -0.00226 2.71606 R18 2.07131 -0.00416 -0.00430 -0.00384 -0.00814 2.06317 R19 2.07603 -0.00347 -0.00497 -0.00139 -0.00636 2.06968 R20 2.07590 -0.00346 -0.00493 -0.00142 -0.00635 2.06955 R21 2.29175 0.01085 0.00899 -0.00427 0.00472 2.29647 R22 2.53073 -0.00169 -0.00074 -0.00632 -0.00706 2.52367 R23 2.71852 -0.00302 -0.00581 0.00363 -0.00217 2.71635 R24 2.07140 -0.00416 -0.00434 -0.00379 -0.00813 2.06327 R25 2.07573 -0.00350 -0.00489 -0.00156 -0.00645 2.06928 R26 2.07608 -0.00344 -0.00497 -0.00131 -0.00628 2.06980 R27 2.63352 0.00731 0.00793 -0.00010 0.00783 2.64136 R28 2.62985 0.00746 0.00881 -0.00115 0.00766 2.63751 R29 2.62093 0.00703 0.00896 -0.00185 0.00711 2.62804 R30 2.06053 -0.00138 -0.00235 -0.00047 -0.00282 2.05771 R31 2.62438 0.00771 0.00905 -0.00142 0.00763 2.63201 R32 2.06070 -0.00216 -0.00343 -0.00054 -0.00396 2.05674 R33 2.62093 0.00757 0.00961 -0.00228 0.00733 2.62826 R34 2.05958 -0.00199 -0.00321 -0.00051 -0.00371 2.05586 R35 2.62557 0.00725 0.00827 -0.00067 0.00760 2.63317 R36 2.06089 -0.00219 -0.00346 -0.00056 -0.00402 2.05687 R37 2.05358 0.00057 0.00002 -0.00138 -0.00136 2.05222 R38 2.63093 0.00740 0.00865 -0.00120 0.00745 2.63838 R39 2.63133 0.00821 0.00821 0.00043 0.00864 2.63997 R40 2.62391 0.00729 0.00905 -0.00169 0.00735 2.63126 R41 2.04812 0.00287 0.00198 -0.00134 0.00064 2.04876 R42 2.62233 0.00776 0.00917 -0.00156 0.00761 2.62994 R43 2.06093 -0.00222 -0.00346 -0.00057 -0.00403 2.05690 R44 2.62325 0.00820 0.00995 -0.00220 0.00775 2.63100 R45 2.06000 -0.00201 -0.00327 -0.00044 -0.00372 2.05628 R46 2.62228 0.00715 0.00826 -0.00084 0.00743 2.62971 R47 2.06059 -0.00211 -0.00336 -0.00051 -0.00387 2.05673 R48 2.05915 -0.00237 -0.00253 -0.00188 -0.00440 2.05475 A1 2.00026 -0.00004 -0.00145 -0.00365 -0.00499 1.99527 A2 1.91192 -0.00136 -0.01100 0.00360 -0.00749 1.90443 A3 1.91773 -0.00248 -0.01501 0.00294 -0.01212 1.90561 A4 1.81806 0.00112 0.00787 0.00183 0.00980 1.82787 A5 1.98983 -0.00052 -0.00072 0.00047 -0.00014 1.98969 A6 1.81233 0.00388 0.02325 -0.00525 0.01808 1.83040 A7 2.14512 0.00173 0.00306 0.00082 0.00385 2.14897 A8 2.02501 -0.00084 -0.00331 0.00093 -0.00234 2.02267 A9 2.11264 -0.00091 -0.00020 -0.00171 -0.00186 2.11077 A10 2.15219 0.00028 -0.00017 0.00138 0.00134 2.15352 A11 2.10759 -0.00004 0.00106 -0.00110 0.00020 2.10779 A12 2.02328 -0.00023 -0.00115 -0.00049 -0.00141 2.02187 A13 2.00030 0.00025 -0.00117 -0.00246 -0.00365 1.99665 A14 1.88632 0.00006 -0.00141 -0.00571 -0.00731 1.87901 A15 1.93792 -0.00458 -0.02215 0.01470 -0.00751 1.93041 A16 1.84438 -0.00090 -0.00286 0.00514 0.00245 1.84683 A17 1.97108 0.00234 0.00860 -0.00446 0.00443 1.97551 A18 1.80878 0.00331 0.02199 -0.00876 0.01325 1.82203 A19 2.12262 0.00025 -0.00161 0.00041 -0.00111 2.12150 A20 1.86656 0.01324 0.00327 -0.00204 0.00126 1.86781 A21 2.28822 -0.01344 -0.00032 0.00130 0.00101 2.28923 A22 2.13146 -0.00246 -0.00470 0.00046 -0.00429 2.12717 A23 1.86242 0.01755 0.00588 0.00410 0.00986 1.87228 A24 2.28468 -0.01496 -0.00018 -0.00280 -0.00312 2.28155 A25 2.08613 0.01164 0.00809 0.00957 0.01770 2.10382 A26 2.08184 -0.01532 -0.00880 -0.01007 -0.01884 2.06300 A27 2.11356 0.00379 0.00150 0.00077 0.00230 2.11586 A28 2.02680 -0.00600 -0.00649 -0.01058 -0.01707 2.00973 A29 1.85019 -0.00300 -0.00491 -0.00692 -0.01183 1.83836 A30 1.92117 0.00180 0.00623 0.00011 0.00634 1.92751 A31 1.92128 0.00158 0.00609 -0.00049 0.00561 1.92689 A32 1.93500 0.00003 -0.00311 0.00291 -0.00019 1.93481 A33 1.93527 0.00010 -0.00304 0.00294 -0.00010 1.93517 A34 1.90074 -0.00049 -0.00120 0.00129 0.00011 1.90085 A35 2.08481 0.00978 0.00799 0.00480 0.01265 2.09746 A36 2.08614 -0.01385 -0.00945 -0.00606 -0.01565 2.07049 A37 2.11222 0.00409 0.00144 0.00140 0.00270 2.11493 A38 2.02560 -0.00605 -0.00632 -0.01091 -0.01722 2.00838 A39 1.84992 -0.00299 -0.00480 -0.00699 -0.01180 1.83812 A40 1.92125 0.00160 0.00602 -0.00037 0.00566 1.92691 A41 1.92137 0.00184 0.00631 0.00016 0.00648 1.92785 A42 1.93570 0.00009 -0.00311 0.00306 -0.00005 1.93565 A43 1.93482 0.00002 -0.00307 0.00277 -0.00030 1.93453 A44 1.90060 -0.00053 -0.00127 0.00121 -0.00003 1.90057 A45 2.07111 0.00167 0.00385 -0.00385 0.00003 2.07114 A46 2.14762 -0.00224 -0.00560 0.00557 -0.00000 2.14762 A47 2.06402 0.00055 0.00132 -0.00146 -0.00009 2.06394 A48 2.11249 -0.00019 -0.00076 0.00103 0.00030 2.11278 A49 2.08336 0.00020 0.00118 -0.00141 -0.00025 2.08312 A50 2.08732 -0.00002 -0.00042 0.00037 -0.00007 2.08725 A51 2.09702 -0.00003 0.00037 -0.00039 0.00000 2.09702 A52 2.08959 -0.00001 -0.00063 0.00062 -0.00002 2.08957 A53 2.09648 0.00005 0.00030 -0.00024 0.00005 2.09654 A54 2.08341 0.00000 -0.00033 0.00009 -0.00023 2.08318 A55 2.09963 -0.00002 0.00024 -0.00017 0.00008 2.09970 A56 2.10004 0.00002 0.00015 0.00005 0.00020 2.10024 A57 2.09873 0.00013 0.00020 0.00027 0.00047 2.09920 A58 2.09645 0.00004 0.00017 -0.00011 0.00006 2.09651 A59 2.08799 -0.00016 -0.00037 -0.00016 -0.00052 2.08747 A60 2.11038 -0.00045 -0.00063 0.00029 -0.00031 2.11007 A61 2.08937 0.00030 0.00135 -0.00089 0.00048 2.08985 A62 2.08290 0.00017 -0.00047 0.00041 -0.00003 2.08288 A63 2.13131 -0.00769 -0.01137 0.00342 -0.00796 2.12335 A64 2.08392 0.00662 0.00890 -0.00089 0.00800 2.09192 A65 2.06554 0.00108 0.00271 -0.00214 0.00055 2.06609 A66 2.10997 -0.00044 -0.00143 0.00116 -0.00025 2.10972 A67 2.08876 -0.00019 0.00050 -0.00095 -0.00044 2.08832 A68 2.08387 0.00065 0.00115 -0.00026 0.00090 2.08477 A69 2.09814 -0.00015 -0.00021 0.00026 0.00005 2.09819 A70 2.08871 -0.00008 -0.00020 -0.00031 -0.00051 2.08820 A71 2.09628 0.00024 0.00042 0.00005 0.00047 2.09674 A72 2.08406 0.00032 0.00027 -0.00008 0.00019 2.08425 A73 2.10005 -0.00025 -0.00026 -0.00008 -0.00033 2.09971 A74 2.09907 -0.00007 -0.00002 0.00016 0.00014 2.09922 A75 2.09698 0.00010 0.00043 -0.00025 0.00018 2.09717 A76 2.09634 0.00007 0.00014 0.00011 0.00025 2.09659 A77 2.08979 -0.00016 -0.00055 0.00016 -0.00039 2.08940 A78 2.11157 -0.00091 -0.00180 0.00108 -0.00071 2.11086 A79 2.08115 0.00065 0.00158 -0.00100 0.00059 2.08173 A80 2.09020 0.00027 0.00032 -0.00018 0.00015 2.09035 D1 0.13980 -0.00028 0.01800 0.01539 0.03338 0.17318 D2 -3.03284 -0.00070 0.00586 0.01664 0.02242 -3.01042 D3 2.17540 0.00018 0.01950 0.01791 0.03750 2.21290 D4 -0.99724 -0.00024 0.00736 0.01916 0.02655 -0.97070 D5 -2.12739 0.00271 0.03319 0.01521 0.04842 -2.07897 D6 0.98316 0.00229 0.02105 0.01646 0.03746 1.02062 D7 -0.08669 -0.00017 -0.03117 -0.00282 -0.03398 -0.12067 D8 2.96204 0.00031 -0.01971 0.01459 -0.00506 2.95698 D9 -2.17545 0.00077 -0.02209 -0.00647 -0.02856 -2.20401 D10 0.87328 0.00125 -0.01064 0.01094 0.00036 0.87365 D11 2.14444 -0.00425 -0.05436 -0.00153 -0.05588 2.08857 D12 -1.09001 -0.00377 -0.04290 0.01588 -0.02695 -1.11696 D13 1.13598 -0.00024 0.05512 -0.02673 0.02829 1.16427 D14 -1.92971 -0.00055 0.05101 -0.03263 0.01826 -1.91145 D15 -1.13682 0.00246 0.07056 -0.02469 0.04586 -1.09095 D16 2.08068 0.00216 0.06645 -0.03059 0.03583 2.11651 D17 -3.10355 -0.00090 0.04735 -0.02400 0.02349 -3.08006 D18 0.11395 -0.00121 0.04324 -0.02990 0.01346 0.12741 D19 -0.04568 0.00081 0.01486 -0.01119 0.00358 -0.04210 D20 3.11345 -0.00005 -0.01468 0.00345 -0.01130 3.10214 D21 3.12848 0.00124 0.02768 -0.01255 0.01508 -3.13963 D22 0.00442 0.00038 -0.00186 0.00209 0.00019 0.00461 D23 -0.09881 -0.00069 -0.03380 -0.00538 -0.03918 -0.13799 D24 -2.15000 0.00025 -0.02855 -0.00642 -0.03508 -2.18508 D25 2.16043 -0.00135 -0.04238 -0.00043 -0.04291 2.11753 D26 3.02603 0.00014 -0.00562 -0.01937 -0.02495 3.00108 D27 0.97485 0.00107 -0.00037 -0.02041 -0.02086 0.95399 D28 -0.99791 -0.00052 -0.01420 -0.01442 -0.02869 -1.02659 D29 0.14858 -0.00004 0.01897 0.01758 0.03658 0.18516 D30 -2.88960 0.00035 0.00526 0.02033 0.02567 -2.86392 D31 2.22349 -0.00043 0.01464 0.01257 0.02710 2.25059 D32 -0.81468 -0.00004 0.00093 0.01532 0.01619 -0.79849 D33 -2.09412 0.00411 0.04358 0.00298 0.04649 -2.04763 D34 1.15089 0.00450 0.02986 0.00573 0.03558 1.18647 D35 1.32554 0.00112 0.04298 0.00740 0.05049 1.37604 D36 -1.78385 0.00175 0.05470 -0.00215 0.05267 -1.73119 D37 -2.68299 -0.00055 0.02945 0.01309 0.04265 -2.64034 D38 0.49080 0.00008 0.04116 0.00354 0.04482 0.53562 D39 -0.69573 0.00134 0.04339 0.01213 0.05528 -0.64045 D40 2.47805 0.00196 0.05511 0.00257 0.05745 2.53551 D41 -0.05597 0.00051 0.01282 -0.01338 -0.00056 -0.05653 D42 -3.07979 -0.00226 -0.00189 -0.03593 -0.03775 -3.11754 D43 2.95418 0.00210 0.03040 -0.01712 0.01327 2.96745 D44 -0.06963 -0.00067 0.01569 -0.03967 -0.02391 -0.09355 D45 0.11598 0.00278 -0.02602 0.07032 0.04430 0.16027 D46 -3.01928 0.00077 -0.03470 0.04601 0.01126 -3.00802 D47 -2.90868 0.00183 -0.04147 0.07354 0.03211 -2.87656 D48 0.23925 -0.00019 -0.05016 0.04923 -0.00092 0.23833 D49 -0.23134 -0.00601 0.06449 -0.17680 -0.11232 -0.34367 D50 2.84902 -0.00386 0.08732 -0.17195 -0.08462 2.76440 D51 2.80616 -0.00428 0.07711 -0.15698 -0.07989 2.72628 D52 -0.39666 -0.00213 0.09994 -0.15214 -0.05219 -0.44884 D53 -3.10419 -0.00106 -0.01060 0.00183 -0.00874 -3.11293 D54 -0.02481 0.00139 0.01267 0.00706 0.01971 -0.00510 D55 3.13410 -0.00001 -0.00019 0.00025 0.00006 3.13416 D56 -1.05539 -0.00076 -0.00345 -0.00028 -0.00371 -1.05910 D57 1.04002 0.00078 0.00306 0.00107 0.00411 1.04413 D58 -3.13335 0.00090 -0.00338 0.01542 0.01200 -3.12135 D59 0.01468 -0.00117 -0.01217 -0.00930 -0.02142 -0.00674 D60 -3.12679 -0.00003 0.00102 -0.00224 -0.00122 -3.12801 D61 -1.03237 -0.00081 -0.00230 -0.00290 -0.00517 -1.03755 D62 1.06297 0.00071 0.00413 -0.00153 0.00259 1.06555 D63 -3.08334 -0.00014 -0.00303 -0.00296 -0.00606 -3.08940 D64 0.06396 0.00014 -0.00283 -0.00040 -0.00329 0.06067 D65 0.02762 -0.00079 -0.01440 0.00626 -0.00813 0.01948 D66 -3.10827 -0.00051 -0.01420 0.00882 -0.00536 -3.11362 D67 3.09203 0.00004 0.00001 0.00434 0.00430 3.09633 D68 -0.08497 0.00073 0.01172 -0.00196 0.00970 -0.07526 D69 -0.01750 0.00064 0.01160 -0.00513 0.00647 -0.01103 D70 3.08870 0.00133 0.02331 -0.01144 0.01187 3.10056 D71 -0.01676 0.00044 0.00692 -0.00201 0.00490 -0.01186 D72 3.13942 0.00024 0.00319 -0.00130 0.00190 3.14132 D73 3.11911 0.00016 0.00672 -0.00459 0.00212 3.12123 D74 -0.00790 -0.00004 0.00300 -0.00387 -0.00088 -0.00878 D75 -0.00479 0.00010 0.00367 -0.00350 0.00018 -0.00461 D76 -3.13038 -0.00028 -0.00293 -0.00103 -0.00395 -3.13434 D77 3.12216 0.00030 0.00740 -0.00421 0.00319 3.12535 D78 -0.00344 -0.00008 0.00081 -0.00174 -0.00094 -0.00437 D79 0.01478 -0.00025 -0.00642 0.00461 -0.00182 0.01297 D80 -3.12175 -0.00048 -0.00883 0.00475 -0.00410 -3.12585 D81 3.14038 0.00014 0.00017 0.00213 0.00231 -3.14049 D82 0.00384 -0.00009 -0.00223 0.00227 0.00003 0.00387 D83 -0.00349 -0.00013 -0.00133 -0.00023 -0.00158 -0.00507 D84 -3.10981 -0.00082 -0.01301 0.00608 -0.00697 -3.11678 D85 3.13307 0.00009 0.00106 -0.00037 0.00069 3.13376 D86 0.02675 -0.00059 -0.01061 0.00594 -0.00470 0.02205 D87 -3.08081 -0.00059 -0.00618 -0.00367 -0.00985 -3.09066 D88 0.02372 0.00006 0.00274 -0.00523 -0.00248 0.02124 D89 -0.01436 -0.00005 -0.00186 0.00222 0.00036 -0.01400 D90 3.09018 0.00060 0.00706 0.00066 0.00772 3.09790 D91 3.07380 -0.00002 0.00629 0.00321 0.00949 3.08329 D92 -0.09256 0.00012 0.01235 -0.00161 0.01073 -0.08183 D93 0.00525 0.00009 0.00289 -0.00271 0.00018 0.00543 D94 3.12208 0.00022 0.00895 -0.00753 0.00141 3.12349 D95 0.01175 0.00003 -0.00011 0.00031 0.00020 0.01194 D96 3.14139 0.00018 0.00116 0.00071 0.00187 -3.13993 D97 -3.09289 -0.00060 -0.00900 0.00187 -0.00713 -3.10002 D98 0.03675 -0.00045 -0.00773 0.00227 -0.00546 0.03129 D99 0.00028 -0.00005 0.00106 -0.00234 -0.00128 -0.00100 D100 3.13993 -0.00007 -0.00002 -0.00157 -0.00159 3.13834 D101 -3.12931 -0.00021 -0.00021 -0.00274 -0.00295 -3.13226 D102 0.01034 -0.00022 -0.00130 -0.00197 -0.00326 0.00708 D103 -0.00931 0.00009 -0.00005 0.00186 0.00181 -0.00750 D104 -3.13872 -0.00014 -0.00206 0.00023 -0.00184 -3.14056 D105 3.13423 0.00010 0.00103 0.00109 0.00212 3.13635 D106 0.00481 -0.00013 -0.00098 -0.00055 -0.00153 0.00329 D107 0.00654 -0.00011 -0.00195 0.00069 -0.00127 0.00527 D108 -3.11017 -0.00025 -0.00805 0.00554 -0.00252 -3.11268 D109 3.13600 0.00012 0.00005 0.00232 0.00237 3.13836 D110 0.01929 -0.00002 -0.00605 0.00717 0.00112 0.02041 Item Value Threshold Converged? Maximum Force 0.017547 0.000450 NO RMS Force 0.003694 0.000300 NO Maximum Displacement 0.499637 0.001800 NO RMS Displacement 0.100256 0.001200 NO Predicted change in Energy=-3.217715D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011354 -0.004169 0.008989 2 6 0 0.017679 -0.065594 1.507157 3 6 0 1.142454 -0.035189 2.213332 4 6 0 2.509899 0.011120 1.589846 5 6 0 2.518405 -0.171140 0.067825 6 6 0 1.369230 -0.144704 -0.658341 7 6 0 1.132982 -0.327716 -2.152722 8 8 0 0.050532 -0.694033 -2.566548 9 8 0 2.131858 -0.037743 -2.989479 10 6 0 1.826134 -0.198599 -4.384623 11 1 0 2.737811 0.084517 -4.914416 12 1 0 1.556982 -1.238207 -4.599783 13 1 0 0.991432 0.450465 -4.669863 14 6 0 3.953172 -0.496543 -0.334794 15 8 0 4.788682 -0.729119 0.516463 16 8 0 4.256814 -0.549420 -1.634210 17 6 0 5.622850 -0.887467 -1.927255 18 1 0 5.696596 -0.871603 -3.016479 19 1 0 6.302038 -0.154811 -1.478950 20 1 0 5.863948 -1.881210 -1.534809 21 1 0 3.088902 -0.828233 1.994751 22 6 0 3.274534 1.262514 2.054314 23 6 0 3.867147 1.254841 3.320192 24 6 0 4.517210 2.380375 3.814799 25 6 0 4.599412 3.536604 3.042613 26 6 0 4.030745 3.550794 1.773447 27 6 0 3.371834 2.423817 1.286254 28 1 0 2.953561 2.443611 0.284243 29 1 0 4.100442 4.442802 1.153617 30 1 0 5.113199 4.416295 3.424358 31 1 0 4.970979 2.350536 4.803624 32 1 0 3.824813 0.349619 3.923904 33 1 0 1.117163 -0.045319 3.302600 34 1 0 -0.953028 -0.096956 2.000907 35 1 0 -0.593657 -0.850951 -0.373962 36 6 0 -0.795269 1.245747 -0.430995 37 6 0 -0.318230 2.534467 -0.184157 38 6 0 -1.068568 3.653634 -0.535221 39 6 0 -2.318495 3.501143 -1.127903 40 6 0 -2.810263 2.220787 -1.367194 41 6 0 -2.052415 1.105308 -1.023872 42 1 0 -2.430860 0.108756 -1.238203 43 1 0 -3.785913 2.088199 -1.830966 44 1 0 -2.907377 4.374749 -1.400061 45 1 0 -0.676579 4.649109 -0.334891 46 1 0 0.636544 2.667085 0.312050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499707 0.000000 3 C 2.488245 1.328430 0.000000 4 C 2.975912 2.494771 1.503591 0.000000 5 C 2.535945 2.887290 2.552435 1.532918 0.000000 6 C 1.539834 2.553885 2.882694 2.525817 1.359639 7 C 2.467222 3.835012 4.375853 4.002190 2.621973 8 O 2.667046 4.122024 4.947082 4.880711 3.647429 9 O 3.685823 4.968929 5.296052 4.595162 3.084529 10 C 4.766339 6.164517 6.635295 6.017125 4.506028 11 H 5.639654 6.975547 7.305087 6.508668 4.993619 12 H 5.022281 6.406183 6.930918 6.385952 4.883598 13 H 4.806655 6.274558 6.901959 6.456216 5.016346 14 C 4.009748 4.366532 3.821771 2.458658 1.525302 15 O 4.880924 4.917744 4.081162 2.625445 2.380499 16 O 4.605937 5.298352 4.976671 3.709509 2.462131 17 C 6.022749 6.624847 6.159935 4.782042 3.759129 18 H 6.518174 7.305001 6.985036 5.670315 4.483802 19 H 6.488110 6.958301 6.345752 4.881123 4.087623 20 H 6.358125 6.835852 6.304670 4.959236 4.084780 21 H 3.772786 3.201839 2.113139 1.097135 2.114304 22 C 4.072456 3.559545 2.501017 1.538306 2.563832 23 C 5.252802 4.455227 3.211428 2.526472 3.798739 24 C 6.377941 5.617273 4.448441 3.820090 4.954318 25 C 6.557370 6.027084 5.039442 4.348061 5.189154 26 C 5.664772 5.408686 4.625473 3.856939 4.364529 27 C 4.355741 4.182861 3.446204 2.579963 2.991106 28 H 3.854622 4.051053 3.625733 2.796148 2.659534 29 H 6.163812 6.092584 5.470383 4.728628 4.997024 30 H 7.580652 7.051760 6.086798 5.435823 6.248507 31 H 7.304574 6.421804 5.201817 4.675271 5.899302 32 H 5.492531 4.528503 3.204557 2.700261 4.104538 33 H 3.481826 2.105444 1.089608 2.208262 3.527474 34 H 2.205243 1.089516 2.107126 3.488912 3.974060 35 H 1.096709 2.128174 3.220814 3.772502 3.215937 36 C 1.539609 2.477283 3.519663 4.065985 3.638244 37 C 2.564400 3.119887 3.805874 4.184815 3.928142 38 C 3.846217 4.379943 5.103977 5.530754 5.278157 39 C 4.347716 5.012271 5.970566 6.548267 6.189590 40 C 3.831215 4.635374 5.790817 6.475402 6.014591 41 C 2.542375 3.473098 4.689073 5.370612 4.869652 42 H 2.724381 3.682762 4.970149 5.693724 5.126331 43 H 4.691560 5.499927 6.719666 7.460124 6.960922 44 H 5.435742 6.060076 6.993232 7.571504 7.229032 45 H 4.713149 5.109164 5.634267 5.947200 5.796974 46 H 2.765360 3.046114 3.342619 3.492330 3.414172 6 7 8 9 10 6 C 0.000000 7 C 1.523969 0.000000 8 O 2.383691 1.215376 0.000000 9 O 2.455045 1.334915 2.222949 0.000000 10 C 3.754577 2.340622 2.589134 1.437279 0.000000 11 H 4.476576 3.220616 3.652410 2.021760 1.091783 12 H 4.094627 2.645161 2.588351 2.089181 1.095227 13 H 4.072993 2.638484 2.572761 2.088686 1.095159 14 C 2.627780 3.359588 4.500036 3.251928 4.584122 15 O 3.662562 4.544206 5.652986 4.452903 5.751416 16 O 3.074778 3.174324 4.310798 2.571771 3.687283 17 C 4.500570 4.530239 5.612205 3.746649 4.574740 18 H 4.981496 4.676373 5.666747 3.661067 4.159956 19 H 5.000609 5.215649 6.368277 4.436869 5.336531 20 H 4.897565 5.017688 6.022432 4.409414 5.220782 21 H 3.234715 4.612773 5.482258 5.136473 6.533562 22 C 3.601241 4.981388 5.964447 5.332562 6.759632 23 C 4.901738 6.319250 7.281371 6.670378 8.101999 24 C 6.024515 7.375504 8.374055 7.604959 9.006860 25 C 6.138661 7.344427 8.369784 7.433095 8.763940 26 C 5.162747 6.233352 7.259216 6.258501 7.539236 27 C 3.793306 4.940643 5.966249 5.087112 6.436234 28 H 3.177726 4.115041 5.138035 4.189220 5.481850 29 H 5.638077 6.518860 7.525189 6.412164 7.575433 30 H 7.175545 8.333762 9.361464 8.358478 9.647913 31 H 7.002277 8.384152 9.370146 8.631161 10.040519 32 H 5.222184 6.680578 7.580262 7.128184 8.563111 33 H 3.970197 5.462649 6.000452 6.373375 7.721368 34 H 3.530829 4.653743 4.714369 5.867194 6.964844 35 H 2.105370 2.533584 2.290641 3.864022 4.729308 36 C 2.582652 3.026265 3.006444 4.094050 4.958735 37 C 3.201613 3.764752 4.029265 4.526480 5.450859 38 C 4.515018 4.828486 4.927563 5.467391 6.167405 39 C 5.206918 5.255769 5.028070 5.982876 6.439896 40 C 4.854501 4.760369 4.256615 5.670743 6.037755 41 C 3.661119 3.670779 3.168574 4.762175 5.295088 42 H 3.852423 3.705108 2.926820 4.889460 5.302492 43 H 5.739024 5.489599 4.795852 6.393886 6.576144 44 H 6.266176 6.245332 5.983516 6.884055 7.226980 45 H 5.222125 5.598911 5.835936 6.074597 6.794422 46 H 3.063437 3.910293 4.463950 4.522405 5.629033 11 12 13 14 15 11 H 0.000000 12 H 1.800819 0.000000 13 H 1.800990 1.782238 0.000000 14 C 4.773644 4.947921 5.334937 0.000000 15 O 5.861956 6.072810 6.535174 1.215239 0.000000 16 O 3.670014 4.069170 4.569210 1.335469 2.222739 17 C 4.265130 4.878187 5.546350 2.340209 2.587019 18 H 3.642903 4.447208 5.159469 3.220502 3.650519 19 H 4.956150 5.781773 6.225016 2.634966 2.569387 20 H 5.005853 5.325174 6.245533 2.647339 2.586740 21 H 6.978035 6.782532 7.102924 2.506743 2.254864 22 C 7.087944 7.313043 7.147484 3.043463 2.936705 23 C 8.393678 8.618477 8.529814 4.053846 3.556153 24 C 9.199806 9.626125 9.388565 5.080740 4.541110 25 C 8.871121 9.511121 9.056714 5.300074 4.961215 26 C 7.642923 8.346981 7.769538 4.564169 4.524615 27 C 6.657524 7.165860 6.710870 3.390318 3.541333 28 H 5.712962 6.273749 5.689091 3.166533 3.672575 29 H 7.594237 8.476123 7.714766 5.160832 5.256273 30 H 9.692365 10.440638 9.911266 6.293875 5.919160 31 H 10.225566 10.628195 10.449595 5.961974 5.281786 32 H 8.908858 8.962002 9.049367 4.343843 3.701807 33 H 8.376319 8.004004 7.988853 4.634348 4.659420 34 H 7.840722 7.153440 6.969918 5.448482 5.964095 35 H 5.708722 4.757392 4.760352 4.560788 5.456856 36 C 5.825133 5.392764 4.668273 5.058904 5.998189 37 C 6.141416 6.103052 5.116624 5.239712 6.101017 38 C 6.812082 6.880718 5.621312 6.517823 7.390666 39 C 7.181730 7.038090 5.727803 7.479593 8.432735 40 C 6.922974 6.441048 5.338029 7.361643 8.366246 41 C 6.254967 5.595261 4.794484 6.253625 7.248335 42 H 6.342735 5.386781 4.858512 6.475986 7.476809 43 H 7.488750 6.875889 5.793490 8.295351 9.325844 44 H 7.913592 7.853279 6.425910 8.481239 9.431429 45 H 7.312018 7.605169 6.261219 6.921873 7.714870 46 H 6.196849 6.342288 5.464322 4.628928 5.368076 16 17 18 19 20 16 O 0.000000 17 C 1.437430 0.000000 18 H 2.021742 1.091833 0.000000 19 H 2.088722 1.095015 1.801207 0.000000 20 H 2.089599 1.095293 1.800739 1.781992 0.000000 21 H 3.822449 4.669747 5.649281 4.779575 4.611662 22 C 4.225303 5.098029 6.011138 4.864005 5.428615 23 C 5.287088 5.933606 6.929794 5.563055 6.114986 24 C 6.192189 6.698688 7.657198 6.134864 6.970876 25 C 6.219778 6.731970 7.572893 6.080297 7.204481 26 C 5.336196 5.994010 6.728748 5.428477 6.619052 27 C 4.260568 5.134035 5.897273 4.783489 5.718591 28 H 3.786445 4.807485 5.423067 4.590527 5.521175 29 H 5.720027 6.342024 6.941204 5.737201 7.094414 30 H 7.140086 7.551782 8.353837 6.808141 8.050809 31 H 7.096865 7.497623 8.488976 6.893419 7.673383 32 H 5.646904 6.244948 7.291356 5.965058 6.239568 33 H 5.872275 6.954266 7.847593 7.053944 7.021608 34 H 6.368771 7.700489 8.366107 8.046659 7.883907 35 H 5.020580 6.407731 6.822801 7.018277 6.641510 36 C 5.494897 6.926878 7.301521 7.309687 7.439181 37 C 5.704739 7.074211 7.470040 7.262000 7.716332 38 C 6.872637 8.205756 8.508928 8.349893 8.927119 39 C 7.739386 9.108448 9.323589 9.370316 9.802431 40 C 7.595323 9.005127 9.200526 9.417536 9.596688 41 C 6.551108 7.981037 8.241713 8.461198 8.476387 42 H 6.731642 8.144292 8.377286 8.740190 8.535325 43 H 8.466475 9.868570 10.004191 10.340297 10.438569 44 H 8.696431 10.036614 10.206144 10.263355 10.774568 45 H 7.283633 8.536516 8.847968 8.549129 9.320051 46 H 5.219214 6.520168 7.014667 6.577887 7.171027 21 22 23 24 25 21 H 0.000000 22 C 2.099817 0.000000 23 C 2.588755 1.397747 0.000000 24 C 3.955731 2.427584 1.390700 0.000000 25 C 4.736186 2.811320 2.412407 1.392801 0.000000 26 C 4.484632 2.426307 2.773191 2.402842 1.390815 27 C 3.340336 1.395710 2.397653 2.776204 2.414547 28 H 3.694471 2.152013 3.385970 3.861842 3.392943 29 H 5.432727 3.406994 3.861550 3.392520 2.153711 30 H 5.800571 3.899236 3.399748 2.156993 1.087917 31 H 4.640750 3.408875 2.149318 1.088380 2.155454 32 H 2.377084 2.152104 1.088893 2.148322 3.396109 33 H 2.492223 2.814764 3.041897 4.207928 5.002382 34 H 4.107554 4.441091 5.177060 6.273028 6.716956 35 H 4.378648 5.032511 6.162784 7.355825 7.608653 36 C 5.027168 4.768683 5.984112 6.894678 6.812970 37 C 5.259651 4.420019 5.606717 6.276693 5.966534 38 C 6.616075 5.593361 6.706691 7.193385 6.703775 39 C 7.598316 6.813218 7.943147 8.509600 8.077865 40 C 7.443074 7.046258 8.215378 8.976101 8.722446 41 C 6.267679 6.154375 7.344008 8.258239 8.166658 42 H 6.465115 6.687551 7.858585 8.886437 8.916291 43 H 8.390754 8.101053 9.262733 10.044993 9.806290 44 H 8.634300 7.735292 8.826595 9.289607 8.763089 45 H 7.043248 5.726134 6.747305 7.024424 6.362490 46 H 4.589422 3.459378 4.634668 5.235554 4.890436 26 27 28 29 30 26 C 0.000000 27 C 1.393413 0.000000 28 H 2.145672 1.085988 0.000000 29 H 1.088450 2.150526 2.463313 0.000000 30 H 2.155529 3.402030 4.291368 2.486493 0.000000 31 H 3.392143 3.864521 4.950095 4.296273 2.487963 32 H 3.861916 3.385953 4.288474 4.950213 4.295037 33 H 4.874352 3.904590 4.321760 5.801837 5.990754 34 H 6.180276 5.056625 4.966171 6.845791 7.693813 35 H 6.735861 5.404216 4.885707 7.238224 8.645191 36 C 5.784740 4.658491 4.000021 6.058064 7.734735 37 C 4.876343 3.973780 3.306399 4.995602 6.786979 38 C 5.598529 4.954533 4.279393 5.494873 7.380662 39 C 6.980913 6.274443 5.559416 6.877122 8.763028 40 C 7.644079 6.730553 5.999881 7.684379 9.516327 41 C 7.128130 6.041327 5.344345 7.330618 9.060652 42 H 7.916439 6.738223 6.063117 8.195283 9.859371 43 H 8.731044 7.814285 7.072548 8.754797 10.593992 44 H 7.673826 7.102882 6.396623 7.458916 9.359829 45 H 5.273546 4.895885 4.292490 5.007808 6.907075 46 H 3.799635 2.913772 2.327936 3.982461 5.725962 31 32 33 34 35 31 H 0.000000 32 H 2.468051 0.000000 33 H 4.779654 2.805951 0.000000 34 H 6.995663 5.169634 2.445968 0.000000 35 H 8.247551 6.279801 4.134375 2.517471 0.000000 36 C 7.865838 6.411969 4.389075 2.782424 2.107141 37 C 7.272381 6.230131 4.568711 3.478772 3.401903 38 C 8.165627 7.399020 5.760950 4.529042 4.532420 39 C 9.468017 8.555296 6.634041 4.959866 4.741752 40 C 9.931946 8.690295 6.508985 4.490586 3.916048 41 C 9.210774 7.719674 5.485301 3.435604 2.525333 42 H 9.814096 8.114112 5.764642 3.566250 2.245721 43 H 10.989529 9.698677 7.412527 5.242460 4.577331 44 H 10.229939 9.479908 7.605850 5.948294 5.806386 45 H 7.973875 7.542246 6.203749 5.296934 5.500824 46 H 6.249941 5.346139 4.065897 3.608171 3.789537 36 37 38 39 40 36 C 0.000000 37 C 1.396171 0.000000 38 C 2.425588 1.392404 0.000000 39 C 2.809397 2.413748 1.391704 0.000000 40 C 2.426392 2.776365 2.403898 1.392267 0.000000 41 C 1.397012 2.398961 2.775013 2.412809 1.391581 42 H 2.149300 3.385010 3.862147 3.396039 2.149712 43 H 3.407873 3.864707 3.393155 2.155000 1.088373 44 H 3.897531 3.401286 2.156194 1.088136 2.156400 45 H 3.406787 2.150081 1.088466 2.154665 3.393376 46 H 2.149978 1.084160 2.144424 3.391367 3.859990 41 42 43 44 45 41 C 0.000000 42 H 1.087325 0.000000 43 H 2.149997 2.470978 0.000000 44 H 3.400253 4.295575 2.487130 0.000000 45 H 3.863437 4.950584 4.297029 2.487232 0.000000 46 H 3.384425 4.284542 4.948308 4.290317 2.463989 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.475201 -0.309775 1.369877 2 6 0 0.651147 -1.284853 2.156820 3 6 0 -0.676468 -1.310677 2.118126 4 6 0 -1.500261 -0.334757 1.324572 5 6 0 -0.698192 0.817589 0.709249 6 6 0 0.661409 0.812923 0.700264 7 6 0 1.655779 1.843484 0.179058 8 8 0 2.787662 1.887409 0.619569 9 8 0 1.260422 2.664439 -0.796506 10 6 0 2.260923 3.584648 -1.263391 11 1 0 1.775590 4.163075 -2.051975 12 1 0 2.590750 4.237142 -0.447924 13 1 0 3.126950 3.040637 -1.655084 14 6 0 -1.701186 1.892340 0.302481 15 8 0 -2.864633 1.801831 0.641606 16 8 0 -1.265900 2.940116 -0.401911 17 6 0 -2.269325 3.918487 -0.721494 18 1 0 -1.750795 4.684603 -1.301401 19 1 0 -3.074027 3.462571 -1.307713 20 1 0 -2.694527 4.343846 0.193896 21 1 0 -2.216085 0.132823 2.012083 22 6 0 -2.379592 -1.074550 0.301894 23 6 0 -3.555901 -1.684919 0.746239 24 6 0 -4.355902 -2.418737 -0.122988 25 6 0 -3.999765 -2.544818 -1.463572 26 6 0 -2.841881 -1.925972 -1.922592 27 6 0 -2.038366 -1.200098 -1.045625 28 1 0 -1.150072 -0.703674 -1.424922 29 1 0 -2.559590 -2.004116 -2.970890 30 1 0 -4.627286 -3.112641 -2.147208 31 1 0 -5.267315 -2.885180 0.246238 32 1 0 -3.852906 -1.576336 1.788201 33 1 0 -1.235942 -2.059778 2.677665 34 1 0 1.208677 -2.013492 2.744435 35 1 0 2.161723 0.210345 2.048797 36 6 0 2.388033 -1.084391 0.401834 37 6 0 1.868471 -1.819106 -0.665660 38 6 0 2.703911 -2.562456 -1.495274 39 6 0 4.075411 -2.594340 -1.261151 40 6 0 4.603510 -1.875984 -0.191814 41 6 0 3.765890 -1.126368 0.628531 42 1 0 4.188250 -0.546227 1.445430 43 1 0 5.674502 -1.892014 0.001255 44 1 0 4.729231 -3.177214 -1.906765 45 1 0 2.277545 -3.126668 -2.322701 46 1 0 0.797847 -1.834076 -0.835779 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2577407 0.1795368 0.1291551 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2308.5600473560 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.37D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133847/Gau-95070.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999932 0.011540 0.001239 -0.000595 Ang= 1.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.24493651 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000550316 0.001551604 -0.000994534 2 6 0.000174665 0.000557352 0.000769711 3 6 -0.000219853 0.000899347 0.000869629 4 6 0.000924005 -0.000649647 0.000611921 5 6 0.002576073 -0.000900426 0.001082631 6 6 -0.001366810 0.003352727 -0.003212336 7 6 0.003231607 -0.003826179 0.000874510 8 8 -0.005487140 -0.004513608 -0.000440844 9 8 0.004621367 0.005955355 0.002747234 10 6 -0.000880800 -0.000354778 0.000050054 11 1 -0.000804534 -0.000212066 0.000720978 12 1 0.000396114 0.001440573 -0.000012039 13 1 0.001166127 -0.000880956 0.000055771 14 6 -0.003060036 -0.002253757 -0.002259987 15 8 0.004016017 -0.001514563 0.004288223 16 8 -0.004083701 0.001810305 -0.004584137 17 6 0.000306730 -0.000272890 0.000902917 18 1 -0.000257714 0.000043900 0.001055435 19 1 -0.000646171 -0.001052431 -0.000802040 20 1 -0.000004361 0.001303308 -0.000692738 21 1 -0.000988715 -0.000325715 -0.000499492 22 6 -0.002101662 -0.001800282 -0.000341767 23 6 -0.000470917 -0.003017739 0.002430322 24 6 0.001788240 -0.000457638 0.003886762 25 6 0.002127754 0.003589574 0.001366146 26 6 0.000313326 0.003502971 -0.002356465 27 6 -0.001617670 -0.000444484 -0.003682690 28 1 -0.001123992 0.000305922 -0.000303123 29 1 -0.000095926 -0.000734980 0.000437291 30 1 -0.000423795 -0.000591459 -0.000233838 31 1 -0.000375648 -0.000004269 -0.000764179 32 1 -0.000067925 0.000519219 -0.000208163 33 1 -0.000038091 0.000020319 -0.001101892 34 1 0.001030274 -0.000064969 -0.000477782 35 1 0.000665809 -0.000580583 0.001173836 36 6 0.000824594 -0.002627391 0.000376949 37 6 0.003075674 0.000335363 0.002299657 38 6 0.001877402 0.003808243 0.000922393 39 6 -0.002508757 0.003326987 -0.001237627 40 6 -0.003743824 -0.000378405 -0.002163175 41 6 -0.000863590 -0.003959076 -0.001870950 42 1 0.000039270 0.000423233 0.000256908 43 1 0.000727102 0.000025027 0.000436901 44 1 0.000421382 -0.000622937 0.000270570 45 1 -0.000239331 -0.000837900 -0.000157974 46 1 0.001717747 0.000107799 0.000511021 ------------------------------------------------------------------- Cartesian Forces: Max 0.005955355 RMS 0.001905025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012144991 RMS 0.002241409 Search for a local minimum. Step number 7 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -4.47D-03 DEPred=-3.22D-03 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.98D-01 DXNew= 3.5676D-01 8.9547D-01 Trust test= 1.39D+00 RLast= 2.98D-01 DXMaxT set to 3.57D-01 ITU= 1 -1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00333 0.00470 0.00587 0.00914 0.01140 Eigenvalues --- 0.01505 0.01506 0.01516 0.01698 0.01822 Eigenvalues --- 0.01867 0.01890 0.01969 0.02114 0.02170 Eigenvalues --- 0.02176 0.02343 0.02416 0.02766 0.02815 Eigenvalues --- 0.02816 0.02828 0.02829 0.02841 0.02847 Eigenvalues --- 0.02850 0.02859 0.02861 0.02862 0.02862 Eigenvalues --- 0.02863 0.02866 0.02867 0.02870 0.02961 Eigenvalues --- 0.04236 0.05158 0.06319 0.06597 0.06741 Eigenvalues --- 0.06916 0.10321 0.10324 0.10763 0.10763 Eigenvalues --- 0.15925 0.15970 0.15992 0.15994 0.15997 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16088 0.17110 0.17680 Eigenvalues --- 0.20754 0.21123 0.21997 0.22000 0.22000 Eigenvalues --- 0.22006 0.22771 0.23466 0.23679 0.23778 Eigenvalues --- 0.24846 0.24971 0.24980 0.24995 0.25000 Eigenvalues --- 0.25016 0.26457 0.27041 0.27950 0.29449 Eigenvalues --- 0.30063 0.30633 0.31685 0.31866 0.31873 Eigenvalues --- 0.31932 0.31939 0.31950 0.31979 0.32036 Eigenvalues --- 0.32305 0.32811 0.33172 0.33205 0.33234 Eigenvalues --- 0.33245 0.33252 0.33254 0.33267 0.33289 Eigenvalues --- 0.33315 0.33576 0.33898 0.35844 0.41665 Eigenvalues --- 0.43369 0.46242 0.49893 0.50321 0.50336 Eigenvalues --- 0.50515 0.50578 0.51525 0.52170 0.54477 Eigenvalues --- 0.55651 0.56008 0.56476 0.56612 0.56747 Eigenvalues --- 0.56850 0.56924 0.57372 0.57966 0.97123 Eigenvalues --- 0.97914 4.94283 RFO step: Lambda=-6.50717982D-03 EMin= 3.32765150D-03 Quartic linear search produced a step of 0.65532. Iteration 1 RMS(Cart)= 0.15529501 RMS(Int)= 0.02240204 Iteration 2 RMS(Cart)= 0.08394249 RMS(Int)= 0.00427153 Iteration 3 RMS(Cart)= 0.00780926 RMS(Int)= 0.00021944 Iteration 4 RMS(Cart)= 0.00004992 RMS(Int)= 0.00021883 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00021883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83404 0.00066 -0.00228 -0.00337 -0.00559 2.82844 R2 2.90987 -0.00237 0.00640 -0.01218 -0.00572 2.90414 R3 2.07248 -0.00031 -0.00347 -0.00276 -0.00623 2.06625 R4 2.90944 -0.00090 0.00400 0.00064 0.00464 2.91408 R5 2.51037 0.00053 -0.00219 0.00151 -0.00068 2.50969 R6 2.05889 -0.00113 -0.00363 -0.00182 -0.00545 2.05344 R7 2.84137 0.00031 -0.00359 -0.00092 -0.00456 2.83681 R8 2.05906 -0.00110 -0.00337 -0.00152 -0.00489 2.05417 R9 2.89680 -0.00019 0.00317 -0.00396 -0.00085 2.89594 R10 2.07329 -0.00046 -0.00299 -0.00360 -0.00659 2.06670 R11 2.90698 -0.00024 0.00370 0.00077 0.00447 2.91145 R12 2.56935 -0.00393 0.00622 -0.01012 -0.00391 2.56544 R13 2.88240 -0.00254 0.00705 0.01506 0.02211 2.90451 R14 2.87988 -0.00398 0.00762 0.00995 0.01758 2.89746 R15 2.29673 0.00640 0.00313 -0.00021 0.00291 2.29964 R16 2.52262 0.00243 -0.00498 -0.00325 -0.00823 2.51439 R17 2.71606 -0.00076 -0.00148 0.00633 0.00485 2.72092 R18 2.06317 -0.00108 -0.00533 -0.00370 -0.00904 2.05414 R19 2.06968 -0.00146 -0.00416 -0.00358 -0.00774 2.06194 R20 2.06955 -0.00143 -0.00416 -0.00341 -0.00757 2.06198 R21 2.29647 0.00605 0.00309 -0.00123 0.00187 2.29834 R22 2.52367 0.00287 -0.00463 -0.00136 -0.00599 2.51768 R23 2.71635 -0.00067 -0.00142 0.00668 0.00525 2.72160 R24 2.06327 -0.00107 -0.00533 -0.00361 -0.00894 2.05432 R25 2.06928 -0.00143 -0.00423 -0.00358 -0.00780 2.06148 R26 2.06980 -0.00143 -0.00411 -0.00335 -0.00747 2.06234 R27 2.64136 0.00331 0.00513 0.00341 0.00854 2.64990 R28 2.63751 0.00342 0.00502 0.00222 0.00724 2.64475 R29 2.62804 0.00325 0.00466 0.00117 0.00583 2.63388 R30 2.05771 -0.00054 -0.00185 -0.00115 -0.00300 2.05471 R31 2.63201 0.00383 0.00500 0.00290 0.00790 2.63991 R32 2.05674 -0.00085 -0.00260 -0.00152 -0.00411 2.05263 R33 2.62826 0.00365 0.00480 0.00135 0.00616 2.63442 R34 2.05586 -0.00076 -0.00243 -0.00132 -0.00375 2.05212 R35 2.63317 0.00343 0.00498 0.00303 0.00801 2.64118 R36 2.05687 -0.00086 -0.00264 -0.00153 -0.00416 2.05271 R37 2.05222 0.00072 -0.00089 0.00112 0.00023 2.05245 R38 2.63838 0.00378 0.00488 0.00334 0.00824 2.64662 R39 2.63997 0.00323 0.00567 0.00294 0.00862 2.64859 R40 2.63126 0.00312 0.00482 0.00080 0.00562 2.63688 R41 2.04876 0.00176 0.00042 0.00297 0.00339 2.05216 R42 2.62994 0.00405 0.00498 0.00333 0.00830 2.63824 R43 2.05690 -0.00088 -0.00264 -0.00162 -0.00426 2.05264 R44 2.63100 0.00381 0.00508 0.00141 0.00647 2.63747 R45 2.05628 -0.00080 -0.00244 -0.00138 -0.00381 2.05247 R46 2.62971 0.00351 0.00487 0.00311 0.00798 2.63768 R47 2.05673 -0.00084 -0.00253 -0.00152 -0.00406 2.05267 R48 2.05475 -0.00045 -0.00289 -0.00095 -0.00384 2.05091 A1 1.99527 -0.00052 -0.00327 -0.00080 -0.00420 1.99107 A2 1.90443 -0.00018 -0.00491 0.01493 0.01001 1.91444 A3 1.90561 0.00129 -0.00794 0.01878 0.01054 1.91614 A4 1.82787 0.00063 0.00642 -0.00246 0.00396 1.83183 A5 1.98969 -0.00233 -0.00009 -0.02814 -0.02823 1.96146 A6 1.83040 0.00131 0.01185 -0.00150 0.01021 1.84061 A7 2.14897 -0.00026 0.00252 -0.00214 0.00024 2.14921 A8 2.02267 0.00019 -0.00153 0.00317 0.00169 2.02436 A9 2.11077 0.00007 -0.00122 -0.00074 -0.00191 2.10886 A10 2.15352 -0.00043 0.00088 0.00107 0.00169 2.15521 A11 2.10779 0.00015 0.00013 -0.00182 -0.00161 2.10618 A12 2.02187 0.00028 -0.00093 0.00071 -0.00013 2.02174 A13 1.99665 -0.00055 -0.00239 -0.00197 -0.00464 1.99201 A14 1.87901 0.00022 -0.00479 0.00294 -0.00176 1.87725 A15 1.93041 -0.00089 -0.00492 0.01017 0.00511 1.93551 A16 1.84683 0.00009 0.00160 0.01080 0.01245 1.85928 A17 1.97551 -0.00003 0.00290 -0.02296 -0.01996 1.95555 A18 1.82203 0.00145 0.00868 0.00293 0.01162 1.83365 A19 2.12150 0.00044 -0.00073 -0.00259 -0.00353 2.11797 A20 1.86781 0.01168 0.00082 0.01029 0.01119 1.87900 A21 2.28923 -0.01214 0.00066 -0.00907 -0.00834 2.28089 A22 2.12717 0.00146 -0.00281 0.00805 0.00478 2.13194 A23 1.87228 0.00807 0.00646 -0.01434 -0.00818 1.86410 A24 2.28155 -0.00949 -0.00205 0.00756 0.00522 2.28677 A25 2.10382 0.00336 0.01160 -0.00387 0.00601 2.10984 A26 2.06300 -0.01054 -0.01234 -0.02719 -0.04128 2.02172 A27 2.11586 0.00714 0.00151 0.02740 0.02710 2.14296 A28 2.00973 0.00037 -0.01119 -0.00090 -0.01209 1.99764 A29 1.83836 -0.00058 -0.00775 -0.00398 -0.01173 1.82663 A30 1.92751 0.00048 0.00416 -0.00103 0.00311 1.93063 A31 1.92689 0.00050 0.00368 -0.00091 0.00276 1.92964 A32 1.93481 -0.00009 -0.00013 0.00286 0.00274 1.93755 A33 1.93517 -0.00013 -0.00006 0.00209 0.00203 1.93720 A34 1.90085 -0.00017 0.00007 0.00084 0.00088 1.90173 A35 2.09746 0.00484 0.00829 0.00473 0.01291 2.11036 A36 2.07049 -0.00988 -0.01025 -0.01904 -0.02940 2.04108 A37 2.11493 0.00504 0.00177 0.01482 0.01649 2.13142 A38 2.00838 0.00029 -0.01129 -0.00180 -0.01309 1.99529 A39 1.83812 -0.00055 -0.00773 -0.00377 -0.01149 1.82663 A40 1.92691 0.00048 0.00371 -0.00107 0.00263 1.92953 A41 1.92785 0.00057 0.00425 -0.00013 0.00410 1.93195 A42 1.93565 -0.00016 -0.00003 0.00193 0.00190 1.93754 A43 1.93453 -0.00013 -0.00020 0.00233 0.00214 1.93667 A44 1.90057 -0.00020 -0.00002 0.00060 0.00054 1.90111 A45 2.07114 0.00151 0.00002 0.00190 0.00191 2.07305 A46 2.14762 -0.00224 -0.00000 -0.00378 -0.00378 2.14383 A47 2.06394 0.00072 -0.00006 0.00200 0.00195 2.06588 A48 2.11278 -0.00036 0.00020 -0.00111 -0.00093 2.11186 A49 2.08312 0.00023 -0.00016 -0.00040 -0.00056 2.08255 A50 2.08725 0.00013 -0.00004 0.00149 0.00144 2.08869 A51 2.09702 -0.00002 0.00000 -0.00039 -0.00040 2.09662 A52 2.08957 -0.00003 -0.00001 0.00044 0.00042 2.09000 A53 2.09654 0.00004 0.00003 -0.00005 -0.00001 2.09652 A54 2.08318 0.00010 -0.00015 0.00119 0.00104 2.08422 A55 2.09970 -0.00005 0.00005 -0.00070 -0.00066 2.09904 A56 2.10024 -0.00005 0.00013 -0.00047 -0.00034 2.09989 A57 2.09920 -0.00002 0.00031 0.00007 0.00038 2.09958 A58 2.09651 0.00008 0.00004 0.00047 0.00050 2.09702 A59 2.08747 -0.00007 -0.00034 -0.00054 -0.00088 2.08659 A60 2.11007 -0.00042 -0.00020 -0.00179 -0.00200 2.10807 A61 2.08985 0.00019 0.00032 -0.00060 -0.00029 2.08956 A62 2.08288 0.00024 -0.00002 0.00243 0.00241 2.08529 A63 2.12335 -0.00329 -0.00522 -0.00223 -0.00762 2.11573 A64 2.09192 0.00207 0.00524 -0.00019 0.00489 2.09682 A65 2.06609 0.00123 0.00036 0.00375 0.00402 2.07011 A66 2.10972 -0.00069 -0.00017 -0.00279 -0.00293 2.10678 A67 2.08832 0.00023 -0.00029 0.00088 0.00057 2.08889 A68 2.08477 0.00047 0.00059 0.00187 0.00244 2.08721 A69 2.09819 -0.00008 0.00004 0.00028 0.00031 2.09851 A70 2.08820 -0.00004 -0.00033 -0.00070 -0.00103 2.08717 A71 2.09674 0.00012 0.00031 0.00044 0.00074 2.09749 A72 2.08425 0.00031 0.00012 0.00191 0.00201 2.08626 A73 2.09971 -0.00018 -0.00022 -0.00109 -0.00130 2.09841 A74 2.09922 -0.00013 0.00009 -0.00081 -0.00070 2.09851 A75 2.09717 -0.00004 0.00012 -0.00071 -0.00060 2.09657 A76 2.09659 0.00010 0.00016 0.00081 0.00097 2.09756 A77 2.08940 -0.00006 -0.00026 -0.00008 -0.00034 2.08906 A78 2.11086 -0.00073 -0.00047 -0.00233 -0.00276 2.10810 A79 2.08173 0.00041 0.00038 0.00036 0.00072 2.08246 A80 2.09035 0.00033 0.00010 0.00190 0.00198 2.09233 D1 0.17318 -0.00066 0.02187 -0.01045 0.01153 0.18470 D2 -3.01042 -0.00072 0.01469 -0.00274 0.01199 -2.99843 D3 2.21290 -0.00030 0.02458 -0.00385 0.02076 2.23366 D4 -0.97070 -0.00037 0.01740 0.00386 0.02123 -0.94947 D5 -2.07897 0.00184 0.03173 0.01243 0.04430 -2.03466 D6 1.02062 0.00178 0.02455 0.02013 0.04477 1.06539 D7 -0.12067 0.00042 -0.02227 0.03683 0.01459 -0.10609 D8 2.95698 0.00046 -0.00332 0.05561 0.05221 3.00919 D9 -2.20401 0.00051 -0.01872 0.02055 0.00196 -2.20204 D10 0.87365 0.00054 0.00024 0.03933 0.03959 0.91324 D11 2.08857 -0.00031 -0.03662 0.03752 0.00108 2.08965 D12 -1.11696 -0.00027 -0.01766 0.05630 0.03871 -1.07826 D13 1.16427 -0.00111 0.01854 -0.08798 -0.06951 1.09476 D14 -1.91145 -0.00151 0.01197 -0.11210 -0.10014 -2.01159 D15 -1.09095 0.00039 0.03005 -0.08016 -0.05014 -1.14109 D16 2.11651 -0.00001 0.02348 -0.10427 -0.08077 2.03574 D17 -3.08006 -0.00002 0.01539 -0.06256 -0.04715 -3.12721 D18 0.12741 -0.00042 0.00882 -0.08667 -0.07778 0.04963 D19 -0.04210 0.00025 0.00235 -0.01433 -0.01196 -0.05405 D20 3.10214 0.00011 -0.00741 0.00455 -0.00292 3.09923 D21 -3.13963 0.00031 0.00988 -0.02250 -0.01253 3.13103 D22 0.00461 0.00018 0.00013 -0.00362 -0.00349 0.00112 D23 -0.13799 0.00039 -0.02567 0.01447 -0.01131 -0.14930 D24 -2.18508 0.00046 -0.02299 0.00017 -0.02289 -2.20797 D25 2.11753 -0.00091 -0.02812 -0.01011 -0.03833 2.07919 D26 3.00108 0.00052 -0.01635 -0.00356 -0.01995 2.98113 D27 0.95399 0.00059 -0.01367 -0.01786 -0.03153 0.92246 D28 -1.02659 -0.00079 -0.01880 -0.02814 -0.04697 -1.07357 D29 0.18516 -0.00040 0.02397 0.01273 0.03662 0.22178 D30 -2.86392 0.00046 0.01682 0.02677 0.04360 -2.82032 D31 2.25059 -0.00038 0.01776 0.02246 0.04012 2.29071 D32 -0.79849 0.00048 0.01061 0.03651 0.04709 -0.75140 D33 -2.04763 0.00139 0.03047 0.02094 0.05124 -1.99639 D34 1.18647 0.00225 0.02332 0.03499 0.05821 1.24469 D35 1.37604 0.00095 0.03309 0.02503 0.05821 1.43424 D36 -1.73119 0.00118 0.03451 0.02073 0.05534 -1.67585 D37 -2.64034 -0.00061 0.02795 0.01172 0.03961 -2.60074 D38 0.53562 -0.00039 0.02937 0.00742 0.03674 0.57236 D39 -0.64045 0.00033 0.03623 0.01530 0.05148 -0.58897 D40 2.53551 0.00056 0.03765 0.01100 0.04862 2.58413 D41 -0.05653 0.00003 -0.00037 -0.03854 -0.03891 -0.09545 D42 -3.11754 -0.00088 -0.02474 -0.06135 -0.08612 3.07953 D43 2.96745 0.00061 0.00870 -0.05513 -0.04644 2.92101 D44 -0.09355 -0.00030 -0.01567 -0.07793 -0.09364 -0.18719 D45 0.16027 0.00058 0.02903 0.05060 0.07961 0.23989 D46 -3.00802 0.00069 0.00738 0.07234 0.07967 -2.92835 D47 -2.87656 0.00041 0.02105 0.06585 0.08695 -2.78962 D48 0.23833 0.00052 -0.00060 0.08759 0.08700 0.32533 D49 -0.34367 -0.00320 -0.07361 -0.24407 -0.31798 -0.66164 D50 2.76440 -0.00446 -0.05545 -0.36670 -0.42177 2.34263 D51 2.72628 -0.00251 -0.05235 -0.22312 -0.27585 2.45042 D52 -0.44884 -0.00377 -0.03420 -0.34575 -0.37964 -0.82849 D53 -3.11293 0.00067 -0.00573 0.06375 0.05847 -3.05446 D54 -0.00510 -0.00068 0.01291 -0.06041 -0.04795 -0.05305 D55 3.13416 -0.00002 0.00004 -0.00099 -0.00095 3.13321 D56 -1.05910 -0.00021 -0.00243 -0.00046 -0.00292 -1.06202 D57 1.04413 0.00021 0.00269 -0.00068 0.00204 1.04617 D58 -3.12135 0.00002 0.00786 -0.00050 0.00732 -3.11403 D59 -0.00674 0.00012 -0.01404 0.02130 0.00730 0.00056 D60 -3.12801 0.00000 -0.00080 -0.00269 -0.00350 -3.13151 D61 -1.03755 -0.00026 -0.00339 -0.00316 -0.00657 -1.04412 D62 1.06555 0.00018 0.00169 -0.00319 -0.00147 1.06408 D63 -3.08940 -0.00004 -0.00397 -0.00246 -0.00644 -3.09584 D64 0.06067 0.00005 -0.00215 0.00110 -0.00106 0.05961 D65 0.01948 -0.00032 -0.00533 0.00151 -0.00382 0.01567 D66 -3.11362 -0.00022 -0.00351 0.00507 0.00156 -3.11206 D67 3.09633 0.00004 0.00282 0.00309 0.00591 3.10224 D68 -0.07526 0.00041 0.00636 0.00490 0.01125 -0.06401 D69 -0.01103 0.00025 0.00424 -0.00118 0.00305 -0.00797 D70 3.10056 0.00061 0.00778 0.00062 0.00840 3.10896 D71 -0.01186 0.00016 0.00321 -0.00043 0.00278 -0.00908 D72 3.14132 0.00009 0.00125 0.00006 0.00130 -3.14057 D73 3.12123 0.00007 0.00139 -0.00401 -0.00263 3.11861 D74 -0.00878 -0.00000 -0.00058 -0.00352 -0.00411 -0.01288 D75 -0.00461 0.00008 0.00012 -0.00097 -0.00086 -0.00547 D76 -3.13434 -0.00010 -0.00259 -0.00187 -0.00445 -3.13879 D77 3.12535 0.00015 0.00209 -0.00146 0.00063 3.12598 D78 -0.00437 -0.00003 -0.00061 -0.00235 -0.00297 -0.00734 D79 0.01297 -0.00014 -0.00119 0.00131 0.00012 0.01308 D80 -3.12585 -0.00022 -0.00268 0.00039 -0.00229 -3.12814 D81 -3.14049 0.00004 0.00152 0.00220 0.00371 -3.13678 D82 0.00387 -0.00004 0.00002 0.00128 0.00130 0.00518 D83 -0.00507 -0.00003 -0.00104 -0.00022 -0.00125 -0.00632 D84 -3.11678 -0.00039 -0.00457 -0.00196 -0.00653 -3.12332 D85 3.13376 0.00005 0.00045 0.00069 0.00115 3.13491 D86 0.02205 -0.00031 -0.00308 -0.00105 -0.00414 0.01791 D87 -3.09066 -0.00033 -0.00645 -0.01345 -0.01979 -3.11046 D88 0.02124 -0.00014 -0.00163 -0.01503 -0.01658 0.00466 D89 -0.01400 0.00009 0.00023 0.01018 0.01042 -0.00358 D90 3.09790 0.00029 0.00506 0.00860 0.01364 3.11154 D91 3.08329 0.00017 0.00622 0.01400 0.02037 3.10366 D92 -0.08183 0.00023 0.00703 0.01057 0.01773 -0.06409 D93 0.00543 -0.00005 0.00012 -0.00911 -0.00903 -0.00360 D94 3.12349 0.00002 0.00093 -0.01254 -0.01167 3.11183 D95 0.01194 -0.00007 0.00013 -0.00405 -0.00390 0.00805 D96 -3.13993 0.00002 0.00122 -0.00151 -0.00029 -3.14022 D97 -3.10002 -0.00026 -0.00467 -0.00245 -0.00708 -3.10710 D98 0.03129 -0.00018 -0.00358 0.00009 -0.00347 0.02782 D99 -0.00100 -0.00003 -0.00084 -0.00341 -0.00426 -0.00526 D100 3.13834 -0.00001 -0.00104 -0.00103 -0.00209 3.13625 D101 -3.13226 -0.00011 -0.00193 -0.00596 -0.00788 -3.14014 D102 0.00708 -0.00010 -0.00214 -0.00358 -0.00571 0.00137 D103 -0.00750 0.00007 0.00118 0.00445 0.00563 -0.00187 D104 -3.14056 -0.00003 -0.00120 0.00173 0.00053 -3.14002 D105 3.13635 0.00006 0.00139 0.00208 0.00345 3.13980 D106 0.00329 -0.00005 -0.00100 -0.00065 -0.00164 0.00165 D107 0.00527 -0.00003 -0.00083 0.00189 0.00108 0.00635 D108 -3.11268 -0.00010 -0.00165 0.00535 0.00375 -3.10893 D109 3.13836 0.00007 0.00155 0.00461 0.00616 -3.13867 D110 0.02041 0.00000 0.00073 0.00807 0.00883 0.02924 Item Value Threshold Converged? Maximum Force 0.012145 0.000450 NO RMS Force 0.002241 0.000300 NO Maximum Displacement 1.630595 0.001800 NO RMS Displacement 0.220754 0.001200 NO Predicted change in Energy=-5.762775D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003085 -0.095435 0.063073 2 6 0 0.024678 -0.128400 1.559303 3 6 0 1.144553 -0.069225 2.270746 4 6 0 2.514241 -0.030539 1.657567 5 6 0 2.530395 -0.272513 0.144410 6 6 0 1.387312 -0.245427 -0.587455 7 6 0 1.155263 -0.382530 -2.096851 8 8 0 0.208745 -1.013917 -2.528524 9 8 0 1.943765 0.355371 -2.874125 10 6 0 1.627010 0.290763 -4.277210 11 1 0 2.350828 0.947391 -4.753132 12 1 0 1.724048 -0.731443 -4.646320 13 1 0 0.607926 0.637158 -4.456342 14 6 0 3.963691 -0.662953 -0.250050 15 8 0 4.781351 -0.974553 0.594667 16 8 0 4.250395 -0.672631 -1.551100 17 6 0 5.596903 -1.080636 -1.858758 18 1 0 5.661253 -1.022200 -2.942378 19 1 0 6.317276 -0.410609 -1.387419 20 1 0 5.780319 -2.098721 -1.511070 21 1 0 3.100202 -0.836737 2.107858 22 6 0 3.252884 1.265156 2.043896 23 6 0 3.899897 1.328546 3.286356 24 6 0 4.535732 2.495743 3.705891 25 6 0 4.545740 3.623778 2.881882 26 6 0 3.920869 3.567887 1.636952 27 6 0 3.276425 2.398674 1.223351 28 1 0 2.808619 2.364153 0.243758 29 1 0 3.932219 4.433961 0.981422 30 1 0 5.042696 4.533516 3.205396 31 1 0 5.031562 2.521981 4.671967 32 1 0 3.915060 0.448208 3.924324 33 1 0 1.111360 -0.056760 3.357188 34 1 0 -0.944794 -0.164391 2.048795 35 1 0 -0.579650 -0.939562 -0.315631 36 6 0 -0.739424 1.166584 -0.420615 37 6 0 -0.257923 2.448903 -0.128541 38 6 0 -0.957988 3.583739 -0.539795 39 6 0 -2.157393 3.453656 -1.242357 40 6 0 -2.648114 2.180509 -1.536014 41 6 0 -1.941684 1.046850 -1.130998 42 1 0 -2.311072 0.059188 -1.387791 43 1 0 -3.579487 2.067097 -2.083344 44 1 0 -2.704760 4.337031 -1.558096 45 1 0 -0.567179 4.569515 -0.304493 46 1 0 0.657138 2.561993 0.445195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496748 0.000000 3 C 2.485449 1.328071 0.000000 4 C 2.975320 2.493423 1.501176 0.000000 5 C 2.534812 2.881199 2.546211 1.532467 0.000000 6 C 1.536805 2.545395 2.873898 2.521164 1.357571 7 C 2.464794 3.835396 4.378832 4.008288 2.631795 8 O 2.757223 4.186687 4.980077 4.879109 3.617225 9 O 3.549169 4.855122 5.223860 4.583732 3.138459 10 C 4.650198 6.066964 6.575567 6.009326 4.547979 11 H 5.458500 6.812865 7.198852 6.486919 5.050379 12 H 5.054167 6.462296 6.972814 6.391765 4.879745 13 H 4.618185 6.092145 6.785326 6.438924 5.068561 14 C 4.013293 4.367531 3.828115 2.477873 1.537003 15 O 4.887461 4.926707 4.105504 2.675950 2.400499 16 O 4.580214 5.275176 4.961538 3.704330 2.448111 17 C 5.996237 6.606027 6.156231 4.792708 3.750895 18 H 6.473523 7.268768 6.963146 5.660970 4.460108 19 H 6.486314 6.954107 6.344744 4.886662 4.087302 20 H 6.314073 6.814452 6.317540 4.998490 4.078928 21 H 3.784549 3.203358 2.107171 1.093649 2.120886 22 C 4.041789 3.549386 2.505413 1.540671 2.548423 23 C 5.253801 4.485836 3.252253 2.533793 3.782955 24 C 6.366256 5.643011 4.487627 3.829380 4.936472 25 C 6.512599 6.022297 5.057651 4.356601 5.170730 26 C 5.589817 5.371114 4.619330 3.863638 4.348536 27 C 4.275697 4.131927 3.425265 2.582739 2.975888 28 H 3.735404 3.961541 3.577586 2.796438 2.653165 29 H 6.066045 6.034730 5.450883 4.732821 4.981626 30 H 7.529879 7.044402 6.103632 5.442376 6.227295 31 H 7.306049 6.463906 5.252528 4.683895 5.879099 32 H 5.523437 4.589213 3.267685 2.707337 4.089557 33 H 3.475768 2.101999 1.087020 2.203967 3.518828 34 H 2.201435 1.086634 2.103257 3.483661 3.964254 35 H 1.093410 2.130393 3.227957 3.780476 3.213873 36 C 1.542065 2.486143 3.509987 4.042063 3.616900 37 C 2.564858 3.093730 3.750264 4.125858 3.905806 38 C 3.850121 4.376279 5.065961 5.472457 5.244772 39 C 4.355210 5.043992 5.971216 6.509480 6.146772 40 C 3.842637 4.696367 5.825551 6.460465 5.971441 41 C 2.552008 3.533484 4.726768 5.365830 4.833930 42 H 2.735733 3.765140 5.034156 5.706654 5.088956 43 H 4.703028 5.574862 6.770415 7.451712 6.911391 44 H 5.441265 6.091639 6.992304 7.526893 7.180060 45 H 4.714028 5.088657 5.574925 5.874123 5.765562 46 H 2.763282 2.979842 3.239370 3.411730 3.410864 6 7 8 9 10 6 C 0.000000 7 C 1.533271 0.000000 8 O 2.397363 1.216917 0.000000 9 O 2.428880 1.330560 2.237115 0.000000 10 C 3.736208 2.330201 2.602224 1.439846 0.000000 11 H 4.438924 3.202171 3.658433 2.011680 1.087002 12 H 4.101706 2.635346 2.619350 2.090482 1.091129 13 H 4.044093 2.628030 2.569412 2.089804 1.091151 14 C 2.631710 3.372918 4.406159 3.464513 4.752649 15 O 3.667225 4.554479 5.537563 4.674731 5.940209 16 O 3.050960 3.156239 4.172142 2.850916 3.904095 17 C 4.475985 4.502467 5.430036 4.054442 4.846617 18 H 4.941215 4.629043 5.468198 3.965107 4.447557 19 H 4.997176 5.210610 6.243417 4.682372 5.553504 20 H 4.856570 4.967856 5.766667 4.753907 5.532734 21 H 3.247822 4.654962 5.466987 5.251535 6.649109 22 C 3.561772 4.925511 5.947098 5.169954 6.599189 23 C 4.878205 6.280104 7.274927 6.536440 7.965585 24 C 5.988269 7.306424 8.361127 7.388917 8.777956 25 C 6.081341 7.234198 8.342076 7.112269 8.419060 26 C 5.090015 6.098824 7.219694 5.880392 7.139933 27 C 3.720085 4.822671 5.927309 4.768687 6.117192 28 H 3.085601 3.969421 5.084904 3.808460 5.112172 29 H 5.552891 6.354985 7.474180 5.954334 7.080487 30 H 7.112373 8.209352 9.328394 8.001303 9.255121 31 H 6.971414 8.323387 9.359979 8.436361 9.831434 32 H 5.217928 6.675413 7.583786 7.079090 8.516168 33 H 3.958781 5.463935 6.030958 6.300159 7.659680 34 H 3.520667 4.652332 4.796268 5.731410 6.843952 35 H 2.103486 2.548127 2.350317 3.819734 4.698634 36 C 2.558245 2.966371 3.177560 3.725223 4.608731 37 C 3.190112 3.726707 4.238964 4.094940 5.042023 38 C 4.490570 4.756211 5.143418 4.928654 5.611968 39 C 5.164983 5.140055 5.216516 5.392730 5.791021 40 C 4.803082 4.620539 4.398986 5.119280 5.418670 41 C 3.612151 3.545007 3.290012 4.314319 4.817249 42 H 3.796232 3.565579 2.966867 4.516697 4.889873 43 H 5.679309 5.330920 4.903216 5.836236 5.922501 44 H 6.219817 6.120807 6.169512 6.260538 6.521510 45 H 5.204207 5.540947 6.059957 5.537766 6.237360 46 H 3.079144 3.921778 4.672386 4.188374 5.329189 11 12 13 14 15 11 H 0.000000 12 H 1.795201 0.000000 13 H 1.795004 1.776201 0.000000 14 C 5.047007 4.934357 5.535733 0.000000 15 O 6.180637 6.072409 6.747428 1.216228 0.000000 16 O 4.060275 3.995782 4.839789 1.332300 2.231006 17 C 4.798677 4.784500 5.881170 2.330190 2.587600 18 H 4.256410 4.299946 5.530070 3.203031 3.645160 19 H 5.376327 5.641020 6.566032 2.626147 2.570168 20 H 5.617043 5.305900 6.550826 2.636615 2.587628 21 H 7.128665 6.893751 7.174436 2.517051 2.266054 22 C 6.863983 7.147218 7.045798 3.079779 3.074536 23 C 8.196235 8.479694 8.441828 4.059102 3.650536 24 C 8.872782 9.385079 9.246839 5.094513 4.667225 25 C 8.382966 9.143507 8.847361 5.340772 5.141158 26 C 7.082740 7.923999 7.529475 4.632776 4.739256 27 C 6.219429 6.830852 6.517878 3.466526 3.746826 28 H 5.213991 5.888282 5.469598 3.277408 3.893811 29 H 6.895077 7.951660 7.418620 5.243668 5.488409 30 H 9.134802 10.019115 9.672177 6.333060 6.101068 31 H 9.924624 10.409365 10.317322 5.959061 5.377056 32 H 8.831435 8.924575 9.011569 4.320004 3.723079 33 H 8.265705 8.055229 7.860420 4.638472 4.684303 34 H 7.639593 7.229718 6.735742 5.443020 5.963186 35 H 5.642668 4.909705 4.587141 4.552226 5.437849 36 C 5.326200 5.246692 4.287509 5.049315 6.007847 37 C 5.517876 5.869679 4.770950 5.245992 6.134930 38 C 5.970830 6.532814 5.145266 6.507017 7.416539 39 C 6.239468 6.645870 5.090122 7.443037 8.433852 40 C 6.071232 6.104856 4.638107 7.311289 8.348124 41 C 5.617420 5.381208 4.210257 6.210712 7.229329 42 H 5.817880 5.246455 4.274411 6.417834 7.436479 43 H 6.599253 6.521361 5.020982 8.228832 9.291232 44 H 6.874364 7.405463 5.750023 8.436768 9.428105 45 H 6.436220 7.225049 5.837991 6.921738 7.755769 46 H 5.700713 6.156991 5.266163 4.670860 5.434946 16 17 18 19 20 16 O 0.000000 17 C 1.440210 0.000000 18 H 2.012057 1.087101 0.000000 19 H 2.089842 1.090887 1.795079 0.000000 20 H 2.091890 1.091341 1.794915 1.775764 0.000000 21 H 3.838990 4.693298 5.665533 4.769498 4.676780 22 C 4.204050 5.121316 5.991258 4.896183 5.508301 23 C 5.246764 5.929265 6.886619 5.541891 6.188493 24 C 6.144588 6.699395 7.605406 6.128832 7.062208 25 C 6.180427 6.760926 7.533358 6.135270 7.319099 26 C 5.315473 6.052920 6.713278 5.542383 6.743741 27 C 4.251953 5.195152 5.894326 4.894380 5.828645 28 H 3.810811 4.905270 5.454940 4.761377 5.641601 29 H 5.708956 6.422506 6.939414 5.896589 7.232146 30 H 7.096193 7.580996 8.309255 6.867523 8.171641 31 H 7.038631 7.479895 8.422351 6.853416 7.755094 32 H 5.599017 6.213694 7.236220 5.892607 6.285661 33 H 5.858679 6.955178 7.830589 7.052521 7.047603 34 H 6.340941 7.674782 8.323911 8.037776 7.851204 35 H 4.992692 6.367963 6.771669 6.999722 6.574339 36 C 5.436819 6.875121 7.219330 7.295153 7.372812 37 C 5.665031 7.051970 7.416392 7.279754 7.684571 38 C 6.801961 8.152464 8.414359 8.342826 8.867836 39 C 7.627667 9.003825 9.168128 9.315234 9.690633 40 C 7.465257 8.872404 9.015586 9.333498 9.452562 41 C 6.440104 7.866773 8.084968 8.390491 8.346760 42 H 6.604171 8.003566 8.194150 8.641128 8.375105 43 H 8.312427 9.703855 9.781256 10.225910 10.260970 44 H 8.571519 9.917617 10.031339 10.196388 10.649774 45 H 7.227941 8.505048 8.776051 8.565633 9.285038 46 H 5.230629 6.555778 7.025900 6.650714 7.196959 21 22 23 24 25 21 H 0.000000 22 C 2.108402 0.000000 23 C 2.591683 1.402267 0.000000 24 C 3.964830 2.433572 1.393787 0.000000 25 C 4.752356 2.817232 2.418430 1.396981 0.000000 26 C 4.505104 2.431949 2.781298 2.409991 1.394073 27 C 3.358763 1.399539 2.406217 2.785369 2.421315 28 H 3.715587 2.155379 3.394226 3.871253 3.400580 29 H 5.453565 3.410524 3.867475 3.397594 2.155122 30 H 5.815281 3.903164 3.403583 2.158710 1.085933 31 H 4.646052 3.413219 2.150551 1.086204 2.157402 32 H 2.369520 2.154504 1.087303 2.150662 3.401277 33 H 2.474809 2.838718 3.114486 4.285228 5.056406 34 H 4.100918 4.434425 5.218376 6.313354 6.722368 35 H 4.407401 5.011633 6.179399 7.358063 7.570851 36 C 5.014897 4.692765 5.940636 6.828029 6.699048 37 C 5.203260 4.294939 5.495833 6.138745 5.789487 38 C 6.558932 5.457356 6.582125 7.027841 6.480780 39 C 7.567940 6.697767 7.855959 8.378584 7.872121 40 C 7.444778 6.962428 8.176646 8.898572 8.564600 41 C 6.281616 6.091891 7.329150 8.212898 8.051735 42 H 6.504162 6.647438 7.876233 8.874746 8.829059 43 H 8.403373 8.022375 9.236900 9.977763 9.648629 44 H 8.596783 7.609486 8.725891 9.139180 8.531816 45 H 6.963955 5.570152 6.584287 6.813472 6.098307 46 H 4.503818 3.312934 4.484314 5.067546 4.710208 26 27 28 29 30 26 C 0.000000 27 C 1.397653 0.000000 28 H 2.151061 1.086110 0.000000 29 H 1.086247 2.151974 2.467941 0.000000 30 H 2.156607 3.406724 4.297504 2.487796 0.000000 31 H 3.396892 3.871520 4.957360 4.299342 2.489423 32 H 3.868397 3.392259 4.294370 4.954512 4.298624 33 H 4.898021 3.907674 4.293594 5.811031 6.045583 34 H 6.146071 5.006930 4.872351 6.787443 7.697928 35 H 6.662158 5.327438 4.765272 7.135409 8.600174 36 C 5.631888 4.510844 3.803179 5.870751 7.610329 37 C 4.672408 3.784409 3.090222 4.767575 6.599796 38 C 5.342446 4.737438 4.035924 5.191446 7.136999 39 C 6.726718 6.059627 5.296870 6.556643 8.531699 40 C 7.425906 6.539255 5.742583 7.397049 9.336283 41 C 6.956055 5.882095 5.117677 7.101942 8.929878 42 H 7.765122 6.596315 5.846884 7.983138 9.756787 43 H 8.505781 7.618904 6.805259 8.451070 10.411342 44 H 7.395868 6.875190 6.126685 7.106901 9.096842 45 H 4.991497 4.671204 4.069424 4.681510 6.617501 46 H 3.617188 2.737310 2.169929 3.810245 5.544253 31 32 33 34 35 31 H 0.000000 32 H 2.471049 0.000000 33 H 4.873041 2.904714 0.000000 34 H 7.057936 5.245099 2.439518 0.000000 35 H 8.267050 6.332893 4.138654 2.514901 0.000000 36 C 7.815098 6.407711 4.381068 2.812766 2.114804 37 C 7.143449 6.151607 4.505950 3.470142 3.408842 38 C 8.010275 7.314814 5.720307 4.555157 4.544627 39 C 9.355657 8.520680 6.645568 5.039081 4.759039 40 C 9.880944 8.711568 6.563722 4.609850 3.937349 41 C 9.191114 7.759903 5.539210 3.545698 2.542792 42 H 9.833630 8.193571 5.851608 3.704973 2.268226 43 H 10.954055 9.740693 7.490941 5.384767 4.600416 44 H 10.097463 9.434080 7.617623 6.030749 5.822563 45 H 7.765529 7.413401 6.134151 5.300040 5.509102 46 H 6.082992 5.214066 3.942573 3.545545 3.790698 36 37 38 39 40 36 C 0.000000 37 C 1.400533 0.000000 38 C 2.429941 1.395376 0.000000 39 C 2.813645 2.420351 1.396096 0.000000 40 C 2.432131 2.786760 2.412060 1.395688 0.000000 41 C 1.401574 2.409507 2.784418 2.419018 1.395803 42 H 2.152169 3.392914 3.869417 3.401056 2.153037 43 H 3.411972 3.872960 3.399265 2.156886 1.086226 44 H 3.899762 3.405241 2.157683 1.086118 2.157379 45 H 3.409266 2.150254 1.086210 2.157200 3.399160 46 H 2.155732 1.085955 2.150070 3.400658 3.872391 41 42 43 44 45 41 C 0.000000 42 H 1.085295 0.000000 43 H 2.151805 2.474746 0.000000 44 H 3.404407 4.299294 2.488701 0.000000 45 H 3.870600 4.955577 4.301210 2.488940 0.000000 46 H 3.396162 4.293500 4.958571 4.297242 2.468020 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414128 -0.246756 1.482047 2 6 0 0.575390 -1.200062 2.274502 3 6 0 -0.749667 -1.240491 2.194745 4 6 0 -1.558119 -0.294189 1.355431 5 6 0 -0.747524 0.859011 0.754164 6 6 0 0.609969 0.848919 0.764695 7 6 0 1.628281 1.830719 0.173062 8 8 0 2.642871 2.119520 0.779764 9 8 0 1.410629 2.203613 -1.085495 10 6 0 2.443053 3.034804 -1.647972 11 1 0 2.112609 3.234073 -2.664177 12 1 0 2.542426 3.961203 -1.080105 13 1 0 3.400745 2.511908 -1.643774 14 6 0 -1.738166 1.958200 0.338483 15 8 0 -2.891450 1.938398 0.724171 16 8 0 -1.265096 2.937930 -0.430514 17 6 0 -2.231111 3.955173 -0.756453 18 1 0 -1.689818 4.656986 -1.385937 19 1 0 -3.077517 3.522231 -1.291423 20 1 0 -2.596706 4.443854 0.148289 21 1 0 -2.312033 0.160536 2.004203 22 6 0 -2.359889 -1.057680 0.284024 23 6 0 -3.580469 -1.645665 0.645700 24 6 0 -4.317208 -2.392678 -0.271813 25 6 0 -3.849973 -2.557468 -1.577987 26 6 0 -2.646394 -1.963404 -1.954716 27 6 0 -1.905752 -1.222588 -1.029473 28 1 0 -0.978467 -0.751194 -1.341829 29 1 0 -2.278192 -2.073374 -2.970721 30 1 0 -4.423443 -3.136850 -2.295412 31 1 0 -5.260695 -2.838359 0.029914 32 1 0 -3.961521 -1.504183 1.654170 33 1 0 -1.317050 -1.975886 2.759443 34 1 0 1.117027 -1.900889 2.903981 35 1 0 2.090968 0.292011 2.150749 36 6 0 2.326955 -1.031461 0.518227 37 6 0 1.791573 -1.831203 -0.499256 38 6 0 2.626505 -2.565816 -1.342052 39 6 0 4.011687 -2.519540 -1.174077 40 6 0 4.555843 -1.728356 -0.161226 41 6 0 3.719031 -0.987747 0.675142 42 1 0 4.147606 -0.350249 1.441813 43 1 0 5.632183 -1.683452 -0.022076 44 1 0 4.661235 -3.095263 -1.826981 45 1 0 2.191755 -3.179126 -2.126078 46 1 0 0.714394 -1.900015 -0.618628 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2626867 0.1805157 0.1340823 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2315.5643495532 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.43D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133847/Gau-95070.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999793 0.017868 0.009335 0.002602 Ang= 2.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.24983124 A.U. after 15 cycles NFock= 15 Conv=0.91D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000897722 0.006078832 -0.002028190 2 6 -0.000229540 0.000089499 0.000916292 3 6 -0.000383187 0.000473616 0.000685619 4 6 0.001617682 0.001084889 -0.002242042 5 6 0.006345167 -0.003429348 0.001966124 6 6 0.001147716 0.003325818 -0.006825139 7 6 -0.002074053 -0.003592565 0.012110826 8 8 0.002792193 -0.005000157 -0.000388671 9 8 0.006438855 0.002620496 0.000646978 10 6 0.001448363 0.001225047 0.000900410 11 1 0.001008149 0.000978951 -0.001978737 12 1 0.000439093 -0.000990224 -0.000175213 13 1 -0.000871176 0.000587439 0.000314467 14 6 -0.013643982 0.001778517 0.003598477 15 8 0.000661482 -0.000123492 0.001019220 16 8 -0.003175965 0.000734541 -0.007252681 17 6 -0.002079179 0.000511532 -0.001712107 18 1 0.001231993 -0.000223860 -0.002108653 19 1 0.000438062 0.000937626 0.000387353 20 1 -0.000201539 -0.000943365 0.000241165 21 1 0.000780766 -0.001295176 0.000090331 22 6 -0.000269871 -0.000924619 0.001631186 23 6 -0.000096995 0.000118748 -0.000966542 24 6 -0.000263631 0.000256079 -0.000507978 25 6 -0.000074294 -0.000470820 0.000132543 26 6 -0.000544638 -0.000668634 0.000166030 27 6 0.000477761 -0.000264688 -0.000476735 28 1 0.000185653 0.000149638 0.000051029 29 1 0.000047715 0.000447621 -0.000356914 30 1 0.000349591 0.000413823 0.000121313 31 1 0.000230297 0.000021447 0.000505096 32 1 -0.000183382 -0.000199564 0.000368464 33 1 -0.000241118 0.000122542 0.000786474 34 1 -0.000848779 0.000226189 0.000467511 35 1 -0.000494403 -0.002582747 -0.000060070 36 6 -0.001363624 -0.001376867 -0.000798303 37 6 -0.000259447 0.000197681 0.001284268 38 6 0.000091772 -0.000803394 -0.000009950 39 6 0.000078938 -0.000450147 -0.000116333 40 6 0.000550616 0.000278603 0.000165415 41 6 0.002099376 0.000673931 -0.000408517 42 1 -0.000709471 -0.000915658 0.000292564 43 1 -0.000437329 -0.000020863 -0.000320244 44 1 -0.000280713 0.000416188 -0.000129222 45 1 0.000062773 0.000553055 0.000158156 46 1 -0.000695414 -0.000026164 -0.000145068 ------------------------------------------------------------------- Cartesian Forces: Max 0.013643982 RMS 0.002319070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026899275 RMS 0.003933938 Search for a local minimum. Step number 8 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -4.89D-03 DEPred=-5.76D-03 R= 8.49D-01 TightC=F SS= 1.41D+00 RLast= 8.01D-01 DXNew= 6.0000D-01 2.4030D+00 Trust test= 8.49D-01 RLast= 8.01D-01 DXMaxT set to 6.00D-01 ITU= 1 1 -1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00384 0.00471 0.00667 0.00916 0.01166 Eigenvalues --- 0.01505 0.01506 0.01515 0.01702 0.01830 Eigenvalues --- 0.01859 0.01908 0.01971 0.02160 0.02171 Eigenvalues --- 0.02194 0.02359 0.02446 0.02792 0.02814 Eigenvalues --- 0.02826 0.02829 0.02839 0.02847 0.02849 Eigenvalues --- 0.02859 0.02861 0.02862 0.02862 0.02863 Eigenvalues --- 0.02865 0.02866 0.02869 0.02938 0.03508 Eigenvalues --- 0.04356 0.05431 0.06326 0.06555 0.06683 Eigenvalues --- 0.06838 0.10290 0.10295 0.10814 0.10817 Eigenvalues --- 0.15881 0.15962 0.15992 0.15995 0.15997 Eigenvalues --- 0.15997 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16265 0.16986 0.17394 Eigenvalues --- 0.20648 0.20797 0.21947 0.21999 0.22000 Eigenvalues --- 0.22006 0.22119 0.23471 0.23660 0.23742 Eigenvalues --- 0.24734 0.24969 0.24977 0.24997 0.25003 Eigenvalues --- 0.25248 0.26183 0.27018 0.27912 0.29519 Eigenvalues --- 0.30066 0.30615 0.31660 0.31842 0.31867 Eigenvalues --- 0.31932 0.31940 0.31950 0.31979 0.32036 Eigenvalues --- 0.32302 0.32799 0.33172 0.33204 0.33234 Eigenvalues --- 0.33245 0.33252 0.33254 0.33266 0.33281 Eigenvalues --- 0.33315 0.33579 0.33890 0.35798 0.41894 Eigenvalues --- 0.43370 0.46504 0.50013 0.50357 0.50379 Eigenvalues --- 0.50537 0.50591 0.50900 0.52013 0.52277 Eigenvalues --- 0.55764 0.56012 0.56481 0.56659 0.56748 Eigenvalues --- 0.56854 0.56927 0.57764 0.58094 0.95263 Eigenvalues --- 0.97912 4.97021 RFO step: Lambda=-3.93317900D-03 EMin= 3.83518997D-03 Quartic linear search produced a step of 0.12005. Iteration 1 RMS(Cart)= 0.08931196 RMS(Int)= 0.00638286 Iteration 2 RMS(Cart)= 0.01018373 RMS(Int)= 0.00029855 Iteration 3 RMS(Cart)= 0.00030566 RMS(Int)= 0.00023202 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00023202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82844 0.00364 -0.00067 0.00305 0.00236 2.83081 R2 2.90414 -0.00159 -0.00069 -0.00139 -0.00210 2.90204 R3 2.06625 0.00228 -0.00075 0.00519 0.00445 2.07069 R4 2.91408 -0.00078 0.00056 -0.00177 -0.00121 2.91287 R5 2.50969 0.00475 -0.00008 0.00119 0.00111 2.51080 R6 2.05344 0.00096 -0.00065 0.00028 -0.00038 2.05306 R7 2.83681 0.00411 -0.00055 0.00410 0.00358 2.84039 R8 2.05417 0.00079 -0.00059 0.00000 -0.00059 2.05359 R9 2.89594 -0.00227 -0.00010 -0.00128 -0.00137 2.89458 R10 2.06670 0.00141 -0.00079 0.00264 0.00185 2.06854 R11 2.91145 -0.00085 0.00054 -0.00143 -0.00089 2.91055 R12 2.56544 -0.01422 -0.00047 -0.00028 -0.00075 2.56469 R13 2.90451 -0.01482 0.00265 -0.01301 -0.01036 2.89416 R14 2.89746 -0.01227 0.00211 -0.00954 -0.00743 2.89004 R15 2.29964 0.00056 0.00035 0.00336 0.00371 2.30335 R16 2.51439 0.00764 -0.00099 0.00245 0.00146 2.51586 R17 2.72092 0.00039 0.00058 0.00168 0.00227 2.72318 R18 2.05414 0.00213 -0.00108 0.00253 0.00145 2.05559 R19 2.06194 0.00103 -0.00093 -0.00001 -0.00094 2.06100 R20 2.06198 0.00095 -0.00091 -0.00016 -0.00107 2.06091 R21 2.29834 0.00118 0.00022 0.00367 0.00389 2.30223 R22 2.51768 0.00937 -0.00072 0.00660 0.00588 2.52356 R23 2.72160 0.00003 0.00063 0.00107 0.00170 2.72331 R24 2.05432 0.00216 -0.00107 0.00266 0.00158 2.05591 R25 2.06148 0.00103 -0.00094 0.00002 -0.00092 2.06056 R26 2.06234 0.00092 -0.00090 -0.00021 -0.00111 2.06123 R27 2.64990 -0.00054 0.00103 0.00276 0.00379 2.65368 R28 2.64475 0.00006 0.00087 0.00356 0.00443 2.64917 R29 2.63388 0.00018 0.00070 0.00331 0.00400 2.63788 R30 2.05471 0.00038 -0.00036 -0.00002 -0.00038 2.05432 R31 2.63991 -0.00016 0.00095 0.00349 0.00444 2.64435 R32 2.05263 0.00055 -0.00049 -0.00013 -0.00062 2.05201 R33 2.63442 0.00022 0.00074 0.00369 0.00443 2.63885 R34 2.05212 0.00054 -0.00045 0.00001 -0.00044 2.05168 R35 2.64118 -0.00029 0.00096 0.00307 0.00403 2.64521 R36 2.05271 0.00057 -0.00050 -0.00010 -0.00060 2.05211 R37 2.05245 -0.00013 0.00003 0.00061 0.00064 2.05309 R38 2.64662 0.00001 0.00099 0.00381 0.00480 2.65142 R39 2.64859 -0.00094 0.00103 0.00220 0.00324 2.65183 R40 2.63688 -0.00015 0.00067 0.00268 0.00335 2.64023 R41 2.05216 -0.00067 0.00041 0.00125 0.00166 2.05381 R42 2.63824 0.00009 0.00100 0.00414 0.00514 2.64338 R43 2.05264 0.00056 -0.00051 -0.00019 -0.00070 2.05194 R44 2.63747 -0.00024 0.00078 0.00314 0.00391 2.64138 R45 2.05247 0.00052 -0.00046 -0.00010 -0.00056 2.05191 R46 2.63768 0.00017 0.00096 0.00387 0.00483 2.64251 R47 2.05267 0.00054 -0.00049 -0.00015 -0.00064 2.05203 R48 2.05091 0.00101 -0.00046 0.00132 0.00086 2.05177 A1 1.99107 -0.00437 -0.00050 0.00050 -0.00009 1.99098 A2 1.91444 0.00065 0.00120 -0.00285 -0.00168 1.91276 A3 1.91614 0.00237 0.00126 0.00527 0.00650 1.92265 A4 1.83183 0.00054 0.00048 -0.00742 -0.00692 1.82492 A5 1.96146 0.00204 -0.00339 -0.00395 -0.00728 1.95418 A6 1.84061 -0.00111 0.00123 0.00849 0.00966 1.85027 A7 2.14921 -0.00050 0.00003 0.00058 0.00049 2.14970 A8 2.02436 0.00027 0.00020 0.00063 0.00087 2.02522 A9 2.10886 0.00026 -0.00023 -0.00084 -0.00104 2.10782 A10 2.15521 -0.00020 0.00020 0.00186 0.00200 2.15721 A11 2.10618 -0.00013 -0.00019 -0.00259 -0.00276 2.10342 A12 2.02174 0.00032 -0.00002 0.00071 0.00072 2.02246 A13 1.99201 -0.00438 -0.00056 -0.00060 -0.00128 1.99073 A14 1.87725 0.00095 -0.00021 0.00383 0.00365 1.88090 A15 1.93551 0.00184 0.00061 -0.00865 -0.00811 1.92740 A16 1.85928 0.00121 0.00149 0.00328 0.00480 1.86408 A17 1.95555 0.00165 -0.00240 -0.00494 -0.00737 1.94818 A18 1.83365 -0.00105 0.00139 0.00904 0.01047 1.84412 A19 2.11797 0.00476 -0.00042 0.00279 0.00232 2.12029 A20 1.87900 0.02215 0.00134 0.01109 0.01246 1.89146 A21 2.28089 -0.02690 -0.00100 -0.01375 -0.01473 2.26616 A22 2.13194 0.00483 0.00057 0.00218 0.00261 2.13455 A23 1.86410 0.01818 -0.00098 -0.00845 -0.00944 1.85466 A24 2.28677 -0.02303 0.00063 0.00582 0.00644 2.29321 A25 2.10984 0.00617 0.00072 0.00513 0.00380 2.11364 A26 2.02172 -0.01198 -0.00496 -0.00048 -0.00748 2.01424 A27 2.14296 0.00639 0.00325 0.01080 0.01201 2.15496 A28 1.99764 0.00488 -0.00145 0.00691 0.00546 2.00310 A29 1.82663 0.00195 -0.00141 0.00815 0.00674 1.83337 A30 1.93063 -0.00054 0.00037 -0.00088 -0.00051 1.93012 A31 1.92964 -0.00096 0.00033 -0.00357 -0.00324 1.92640 A32 1.93755 -0.00054 0.00033 -0.00288 -0.00255 1.93500 A33 1.93720 -0.00034 0.00024 -0.00212 -0.00187 1.93533 A34 1.90173 0.00043 0.00011 0.00135 0.00145 1.90319 A35 2.11036 0.00668 0.00155 0.00280 0.00429 2.11465 A36 2.04108 -0.01396 -0.00353 -0.00834 -0.01193 2.02915 A37 2.13142 0.00727 0.00198 0.00507 0.00700 2.13841 A38 1.99529 0.00610 -0.00157 0.01112 0.00955 2.00484 A39 1.82663 0.00194 -0.00138 0.00818 0.00680 1.83343 A40 1.92953 -0.00069 0.00032 -0.00206 -0.00174 1.92779 A41 1.93195 -0.00067 0.00049 -0.00126 -0.00077 1.93118 A42 1.93754 -0.00046 0.00023 -0.00283 -0.00261 1.93494 A43 1.93667 -0.00043 0.00026 -0.00245 -0.00219 1.93448 A44 1.90111 0.00033 0.00007 0.00052 0.00058 1.90169 A45 2.07305 0.00031 0.00023 0.00371 0.00394 2.07700 A46 2.14383 -0.00038 -0.00045 -0.00518 -0.00563 2.13820 A47 2.06588 0.00007 0.00023 0.00140 0.00164 2.06752 A48 2.11186 0.00003 -0.00011 -0.00059 -0.00070 2.11116 A49 2.08255 0.00004 -0.00007 0.00060 0.00053 2.08309 A50 2.08869 -0.00007 0.00017 0.00000 0.00017 2.08887 A51 2.09662 0.00000 -0.00005 -0.00006 -0.00011 2.09651 A52 2.09000 -0.00000 0.00005 0.00002 0.00007 2.09007 A53 2.09652 0.00000 -0.00000 0.00005 0.00005 2.09657 A54 2.08422 -0.00011 0.00012 0.00010 0.00023 2.08444 A55 2.09904 0.00005 -0.00008 -0.00016 -0.00024 2.09880 A56 2.09989 0.00007 -0.00004 0.00007 0.00003 2.09993 A57 2.09958 0.00003 0.00005 0.00037 0.00042 2.10000 A58 2.09702 -0.00003 0.00006 0.00005 0.00011 2.09713 A59 2.08659 -0.00001 -0.00011 -0.00042 -0.00053 2.08606 A60 2.10807 -0.00002 -0.00024 -0.00115 -0.00139 2.10668 A61 2.08956 0.00020 -0.00003 0.00144 0.00140 2.09096 A62 2.08529 -0.00018 0.00029 -0.00016 0.00012 2.08541 A63 2.11573 0.00050 -0.00091 -0.00609 -0.00704 2.10869 A64 2.09682 -0.00058 0.00059 0.00383 0.00438 2.10120 A65 2.07011 0.00007 0.00048 0.00246 0.00292 2.07303 A66 2.10678 -0.00005 -0.00035 -0.00164 -0.00198 2.10480 A67 2.08889 0.00007 0.00007 0.00037 0.00044 2.08933 A68 2.08721 -0.00002 0.00029 0.00133 0.00162 2.08883 A69 2.09851 0.00002 0.00004 0.00015 0.00019 2.09869 A70 2.08717 0.00010 -0.00012 0.00023 0.00010 2.08727 A71 2.09749 -0.00012 0.00009 -0.00037 -0.00028 2.09721 A72 2.08626 -0.00016 0.00024 0.00048 0.00072 2.08698 A73 2.09841 0.00009 -0.00016 -0.00035 -0.00051 2.09790 A74 2.09851 0.00007 -0.00008 -0.00012 -0.00021 2.09831 A75 2.09657 0.00001 -0.00007 -0.00002 -0.00010 2.09647 A76 2.09756 -0.00004 0.00012 0.00010 0.00021 2.09777 A77 2.08906 0.00003 -0.00004 -0.00007 -0.00011 2.08894 A78 2.10810 0.00011 -0.00033 -0.00140 -0.00173 2.10638 A79 2.08246 -0.00001 0.00009 0.00114 0.00122 2.08368 A80 2.09233 -0.00010 0.00024 0.00036 0.00059 2.09292 D1 0.18470 -0.00053 0.00138 -0.02713 -0.02572 0.15898 D2 -2.99843 0.00042 0.00144 -0.01723 -0.01578 -3.01421 D3 2.23366 -0.00217 0.00249 -0.03817 -0.03566 2.19800 D4 -0.94947 -0.00122 0.00255 -0.02827 -0.02572 -0.97519 D5 -2.03466 -0.00180 0.00532 -0.02658 -0.02123 -2.05590 D6 1.06539 -0.00085 0.00537 -0.01668 -0.01129 1.05410 D7 -0.10609 -0.00020 0.00175 0.02509 0.02684 -0.07925 D8 3.00919 -0.00115 0.00627 0.00926 0.01555 3.02475 D9 -2.20204 0.00112 0.00024 0.03330 0.03356 -2.16848 D10 0.91324 0.00017 0.00475 0.01747 0.02228 0.93552 D11 2.08965 0.00116 0.00013 0.02939 0.02952 2.11917 D12 -1.07826 0.00021 0.00465 0.01356 0.01824 -1.06001 D13 1.09476 -0.00211 -0.00834 -0.08626 -0.09468 1.00008 D14 -2.01159 -0.00211 -0.01202 -0.09290 -0.10498 -2.11657 D15 -1.14109 0.00021 -0.00602 -0.08809 -0.09410 -1.23519 D16 2.03574 0.00021 -0.00970 -0.09473 -0.10440 1.93135 D17 -3.12721 -0.00077 -0.00566 -0.08224 -0.08786 3.06812 D18 0.04963 -0.00077 -0.00934 -0.08888 -0.09816 -0.04854 D19 -0.05405 -0.00004 -0.00144 0.00402 0.00260 -0.05146 D20 3.09923 0.00091 -0.00035 0.00652 0.00616 3.10538 D21 3.13103 -0.00103 -0.00150 -0.00637 -0.00785 3.12318 D22 0.00112 -0.00009 -0.00042 -0.00387 -0.00429 -0.00317 D23 -0.14930 0.00104 -0.00136 0.02120 0.01981 -0.12948 D24 -2.20797 0.00150 -0.00275 0.01488 0.01211 -2.19585 D25 2.07919 0.00126 -0.00460 0.00647 0.00185 2.08104 D26 2.98113 0.00013 -0.00239 0.01879 0.01638 2.99751 D27 0.92246 0.00059 -0.00379 0.01247 0.00868 0.93114 D28 -1.07357 0.00036 -0.00564 0.00406 -0.00158 -1.07515 D29 0.22178 -0.00068 0.00440 -0.02212 -0.01773 0.20405 D30 -2.82032 0.00086 0.00523 -0.02246 -0.01722 -2.83754 D31 2.29071 -0.00124 0.00482 -0.01552 -0.01071 2.28000 D32 -0.75140 0.00030 0.00565 -0.01585 -0.01020 -0.76160 D33 -1.99639 -0.00095 0.00615 -0.00535 0.00078 -1.99562 D34 1.24469 0.00059 0.00699 -0.00568 0.00129 1.24598 D35 1.43424 0.00123 0.00699 0.00725 0.01421 1.44845 D36 -1.67585 0.00107 0.00664 0.00953 0.01615 -1.65970 D37 -2.60074 -0.00183 0.00476 -0.00475 0.00003 -2.60070 D38 0.57236 -0.00199 0.00441 -0.00247 0.00197 0.57433 D39 -0.58897 -0.00019 0.00618 0.00192 0.00809 -0.58088 D40 2.58413 -0.00035 0.00584 0.00420 0.01003 2.59416 D41 -0.09545 0.00022 -0.00467 -0.00118 -0.00585 -0.10130 D42 3.07953 0.00057 -0.01034 0.01916 0.00887 3.08841 D43 2.92101 0.00208 -0.00558 0.00117 -0.00442 2.91659 D44 -0.18719 0.00243 -0.01124 0.02151 0.01030 -0.17689 D45 0.23989 0.00046 0.00956 0.01995 0.02949 0.26937 D46 -2.92835 -0.00007 0.00956 0.00043 0.00999 -2.91836 D47 -2.78962 -0.00073 0.01044 0.01806 0.02850 -2.76111 D48 0.32533 -0.00126 0.01044 -0.00146 0.00901 0.33434 D49 -0.66164 -0.00367 -0.03817 -0.21115 -0.24927 -0.91091 D50 2.34263 0.00128 -0.05064 -0.08865 -0.13933 2.20330 D51 2.45042 -0.00406 -0.03312 -0.22903 -0.26210 2.18833 D52 -0.82849 0.00090 -0.04558 -0.10652 -0.15216 -0.98065 D53 -3.05446 -0.00229 0.00702 -0.05028 -0.04341 -3.09787 D54 -0.05305 0.00271 -0.00576 0.07427 0.06867 0.01562 D55 3.13321 0.00002 -0.00011 -0.00051 -0.00063 3.13257 D56 -1.06202 0.00024 -0.00035 0.00036 0.00000 -1.06201 D57 1.04617 -0.00022 0.00024 -0.00089 -0.00065 1.04552 D58 -3.11403 0.00040 0.00088 0.01643 0.01732 -3.09671 D59 0.00056 -0.00015 0.00088 -0.00338 -0.00251 -0.00195 D60 -3.13151 0.00000 -0.00042 -0.00123 -0.00165 -3.13316 D61 -1.04412 0.00022 -0.00079 -0.00091 -0.00170 -1.04582 D62 1.06408 -0.00027 -0.00018 -0.00245 -0.00262 1.06146 D63 -3.09584 -0.00007 -0.00077 -0.00238 -0.00315 -3.09899 D64 0.05961 -0.00021 -0.00013 -0.00375 -0.00387 0.05574 D65 0.01567 0.00008 -0.00046 -0.00468 -0.00514 0.01052 D66 -3.11206 -0.00007 0.00019 -0.00605 -0.00587 -3.11793 D67 3.10224 0.00007 0.00071 0.00086 0.00157 3.10381 D68 -0.06401 0.00005 0.00135 0.00704 0.00840 -0.05562 D69 -0.00797 -0.00009 0.00037 0.00309 0.00346 -0.00451 D70 3.10896 -0.00011 0.00101 0.00927 0.01028 3.11924 D71 -0.00908 -0.00006 0.00033 0.00186 0.00219 -0.00689 D72 -3.14057 -0.00005 0.00016 0.00085 0.00101 -3.13956 D73 3.11861 0.00009 -0.00032 0.00323 0.00292 3.12152 D74 -0.01288 0.00010 -0.00049 0.00223 0.00174 -0.01115 D75 -0.00547 0.00005 -0.00010 0.00265 0.00255 -0.00292 D76 -3.13879 0.00007 -0.00053 -0.00019 -0.00072 -3.13951 D77 3.12598 0.00004 0.00008 0.00366 0.00373 3.12971 D78 -0.00734 0.00006 -0.00036 0.00082 0.00047 -0.00687 D79 0.01308 -0.00006 0.00001 -0.00422 -0.00421 0.00888 D80 -3.12814 0.00004 -0.00028 -0.00316 -0.00343 -3.13157 D81 -3.13678 -0.00009 0.00045 -0.00138 -0.00094 -3.13772 D82 0.00518 0.00002 0.00016 -0.00032 -0.00016 0.00501 D83 -0.00632 0.00009 -0.00015 0.00133 0.00118 -0.00514 D84 -3.12332 0.00010 -0.00078 -0.00486 -0.00564 -3.12896 D85 3.13491 -0.00002 0.00014 0.00027 0.00041 3.13531 D86 0.01791 -0.00000 -0.00050 -0.00592 -0.00641 0.01150 D87 -3.11046 -0.00015 -0.00238 -0.00970 -0.01204 -3.12250 D88 0.00466 -0.00019 -0.00199 -0.00678 -0.00874 -0.00408 D89 -0.00358 -0.00017 0.00125 -0.00313 -0.00187 -0.00545 D90 3.11154 -0.00021 0.00164 -0.00020 0.00143 3.11297 D91 3.10366 0.00024 0.00245 0.01152 0.01402 3.11768 D92 -0.06409 0.00037 0.00213 0.01582 0.01800 -0.04609 D93 -0.00360 0.00023 -0.00108 0.00522 0.00413 0.00053 D94 3.11183 0.00036 -0.00140 0.00952 0.00811 3.11994 D95 0.00805 -0.00001 -0.00047 -0.00080 -0.00127 0.00678 D96 -3.14022 -0.00003 -0.00003 0.00007 0.00003 -3.14018 D97 -3.10710 0.00003 -0.00085 -0.00371 -0.00455 -3.11165 D98 0.02782 0.00001 -0.00042 -0.00284 -0.00325 0.02457 D99 -0.00526 0.00013 -0.00051 0.00270 0.00218 -0.00308 D100 3.13625 -0.00000 -0.00025 -0.00065 -0.00091 3.13535 D101 -3.14014 0.00014 -0.00095 0.00182 0.00087 -3.13927 D102 0.00137 0.00002 -0.00068 -0.00153 -0.00222 -0.00084 D103 -0.00187 -0.00006 0.00068 -0.00063 0.00004 -0.00183 D104 -3.14002 -0.00013 0.00006 -0.00424 -0.00417 3.13899 D105 3.13980 0.00006 0.00041 0.00272 0.00313 -3.14025 D106 0.00165 -0.00000 -0.00020 -0.00089 -0.00108 0.00057 D107 0.00635 -0.00011 0.00013 -0.00339 -0.00325 0.00311 D108 -3.10893 -0.00025 0.00045 -0.00773 -0.00726 -3.11619 D109 -3.13867 -0.00005 0.00074 0.00021 0.00095 -3.13772 D110 0.02924 -0.00018 0.00106 -0.00413 -0.00306 0.02618 Item Value Threshold Converged? Maximum Force 0.026899 0.000450 NO RMS Force 0.003934 0.000300 NO Maximum Displacement 0.451067 0.001800 NO RMS Displacement 0.092624 0.001200 NO Predicted change in Energy=-2.553553D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009906 -0.086071 0.093189 2 6 0 0.030277 -0.091980 1.591038 3 6 0 1.150855 -0.039492 2.302997 4 6 0 2.524464 -0.032770 1.692777 5 6 0 2.536886 -0.272054 0.179889 6 6 0 1.395010 -0.236392 -0.552758 7 6 0 1.153353 -0.378384 -2.056195 8 8 0 0.374148 -1.207607 -2.493120 9 8 0 1.821568 0.478355 -2.825569 10 6 0 1.540816 0.369957 -4.234839 11 1 0 2.153866 1.135941 -4.704606 12 1 0 1.807171 -0.621198 -4.603822 13 1 0 0.481973 0.548103 -4.425861 14 6 0 3.956039 -0.672522 -0.233863 15 8 0 4.777692 -1.026130 0.593222 16 8 0 4.214496 -0.662782 -1.543990 17 6 0 5.539789 -1.099961 -1.903538 18 1 0 5.578741 -1.021130 -2.987918 19 1 0 6.291039 -0.459581 -1.440380 20 1 0 5.705389 -2.129365 -1.583151 21 1 0 3.095718 -0.848638 2.146906 22 6 0 3.273724 1.259172 2.069216 23 6 0 3.930351 1.328955 3.308549 24 6 0 4.578890 2.497069 3.712853 25 6 0 4.589555 3.619509 2.877308 26 6 0 3.949901 3.558095 1.637528 27 6 0 3.294289 2.387713 1.237805 28 1 0 2.811150 2.350903 0.265388 29 1 0 3.958838 4.419078 0.975812 30 1 0 5.094973 4.528506 3.188798 31 1 0 5.082162 2.528745 4.674538 32 1 0 3.942481 0.455116 3.955113 33 1 0 1.114053 -0.012407 3.388747 34 1 0 -0.939162 -0.111622 2.081080 35 1 0 -0.558584 -0.949571 -0.269970 36 6 0 -0.734789 1.160892 -0.423044 37 6 0 -0.315806 2.449873 -0.060284 38 6 0 -1.007909 3.576169 -0.512479 39 6 0 -2.134909 3.430222 -1.328110 40 6 0 -2.562564 2.150004 -1.691270 41 6 0 -1.865472 1.023802 -1.242788 42 1 0 -2.186476 0.031951 -1.546176 43 1 0 -3.437581 2.024976 -2.322039 44 1 0 -2.675650 4.305846 -1.674364 45 1 0 -0.668614 4.566125 -0.222794 46 1 0 0.541923 2.572749 0.595768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497999 0.000000 3 C 2.487406 1.328660 0.000000 4 C 2.980693 2.496963 1.503068 0.000000 5 C 2.535298 2.882161 2.546125 1.531745 0.000000 6 C 1.535695 2.545429 2.872929 2.521817 1.357176 7 C 2.452096 3.826962 4.372346 4.006768 2.631643 8 O 2.842447 4.247730 4.997049 4.850344 3.563379 9 O 3.481357 4.800044 5.198097 4.601170 3.179241 10 C 4.613402 6.036220 6.562242 6.022158 4.571013 11 H 5.395249 6.756666 7.175944 6.513811 5.097788 12 H 5.057513 6.466352 6.962276 6.364584 4.851627 13 H 4.587683 6.067685 6.787503 6.476644 5.109624 14 C 4.002856 4.367940 3.834768 2.484076 1.531523 15 O 4.885236 4.940265 4.129253 2.696817 2.400143 16 O 4.548795 5.259458 4.957186 3.705373 2.436966 17 C 5.966113 6.601727 6.171083 4.812958 3.747469 18 H 6.432688 7.253661 6.968756 5.675771 4.455221 19 H 6.476417 6.965756 6.372663 4.917919 4.093177 20 H 6.278830 6.814199 6.341412 5.024511 4.073982 21 H 3.784376 3.206002 2.112243 1.094625 2.124593 22 C 4.045599 3.546014 2.499550 1.540198 2.541090 23 C 5.264098 4.492157 3.257204 2.538017 3.780673 24 C 6.375751 5.647580 4.491465 3.834248 4.931497 25 C 6.515814 6.018027 5.053986 4.359685 5.160792 26 C 5.584666 5.356179 4.606532 3.863837 4.334901 27 C 4.268130 4.114296 3.408852 2.580382 2.960947 28 H 3.716917 3.931702 3.552804 2.793121 2.638643 29 H 6.055532 6.013463 5.433695 4.731852 4.966102 30 H 7.532265 7.039380 6.099779 5.445258 6.216327 31 H 7.318047 6.472844 5.260724 4.689784 5.875778 32 H 5.538275 4.603641 3.281356 2.714216 4.093506 33 H 3.476387 2.100633 1.086711 2.205898 3.519749 34 H 2.202973 1.086435 2.103003 3.486216 3.965246 35 H 1.095763 2.132034 3.220340 3.768035 3.200522 36 C 1.541422 2.492296 3.525319 4.065004 3.622253 37 C 2.561378 3.050846 3.732712 4.159793 3.950244 38 C 3.848998 4.354071 5.065587 5.510468 5.277667 39 C 4.357136 5.061162 6.001675 6.544297 6.148705 40 C 3.847327 4.745826 5.876865 6.487999 5.947436 41 C 2.556110 3.587396 4.775083 5.385669 4.804583 42 H 2.743272 3.843366 5.095000 5.717339 5.038043 43 H 4.709035 5.640897 6.834233 7.476567 6.872427 44 H 5.442921 6.109482 7.024493 7.563228 7.180944 45 H 4.712023 5.047413 5.558939 5.917347 5.817677 46 H 2.757708 2.890178 3.179502 3.452916 3.499391 6 7 8 9 10 6 C 0.000000 7 C 1.529341 0.000000 8 O 2.398003 1.218882 0.000000 9 O 2.420431 1.331334 2.246779 0.000000 10 C 3.734520 2.335943 2.623625 1.441046 0.000000 11 H 4.438130 3.210652 3.681070 2.018321 1.087769 12 H 4.090119 2.641371 2.617727 2.090791 1.090634 13 H 4.055859 2.631434 2.613356 2.088137 1.090584 14 C 2.617399 3.355959 4.268548 3.549285 4.788306 15 O 3.657799 4.535947 5.380486 4.763431 5.978009 16 O 3.018916 3.116702 3.993238 2.944612 3.931384 17 C 4.444047 4.448011 5.200293 4.143235 4.856688 18 H 4.904021 4.567854 5.231384 4.048599 4.449132 19 H 4.980842 5.175098 6.056187 4.772278 5.573307 20 H 4.819173 4.900076 5.486330 4.840235 5.533691 21 H 3.248914 4.654029 5.391256 5.301875 6.680521 22 C 3.555423 4.919003 5.942007 5.165013 6.598090 23 C 4.877290 6.277516 7.262237 6.542009 7.970712 24 C 5.983673 7.299620 8.361733 7.377601 8.770422 25 C 6.069468 7.220117 8.361351 7.074702 8.392677 26 C 5.071780 6.079485 7.249839 5.825275 7.103000 27 C 3.701258 4.804721 5.947550 4.724994 6.090636 28 H 3.060868 3.948044 5.119701 3.746962 5.078380 29 H 5.530203 6.330835 7.519513 5.877731 7.028022 30 H 7.098818 8.192917 9.352719 7.955596 9.221493 31 H 6.968909 8.318035 9.354199 8.431321 9.827436 32 H 5.223859 6.679056 7.554956 7.104679 8.535254 33 H 3.957849 5.457369 6.047505 6.273687 7.645089 34 H 3.521509 4.644010 4.883571 5.660822 6.802429 35 H 2.098838 2.539209 2.424658 3.772954 4.676411 36 C 2.550543 2.932854 3.335377 3.573925 4.509294 37 C 3.222645 3.760470 4.446559 4.012736 5.019960 38 C 4.506801 4.763675 5.358873 4.790905 5.534596 39 C 5.148354 5.084118 5.400191 5.158450 5.596896 40 C 4.759568 4.509319 4.532195 4.827179 5.145487 41 C 3.563001 3.426523 3.399766 4.049318 4.580685 42 H 3.726383 3.403374 2.998333 4.230904 4.608239 43 H 5.621216 5.188785 5.000814 5.504928 5.584114 44 H 6.201629 6.062101 6.353722 6.016638 6.310772 45 H 5.237517 5.579345 6.291081 5.448422 6.211755 46 H 3.152482 4.014467 4.884717 4.210644 5.402300 11 12 13 14 15 11 H 0.000000 12 H 1.793848 0.000000 13 H 1.794012 1.776256 0.000000 14 C 5.148388 4.869991 5.579597 0.000000 15 O 6.294918 5.999769 6.791362 1.218286 0.000000 16 O 4.179844 3.893523 4.868588 1.335413 2.239841 17 C 4.930489 4.631759 5.887252 2.340679 2.611523 18 H 4.396560 4.122600 5.523334 3.215510 3.669641 19 H 5.506093 5.489860 6.608613 2.636901 2.597447 20 H 5.746218 5.157047 6.521803 2.646356 2.610431 21 H 7.195057 6.876366 7.209980 2.537564 2.296622 22 C 6.866872 7.086326 7.105317 3.082397 3.108550 23 C 8.209981 8.421200 8.504242 4.068815 3.692887 24 C 8.864932 9.304467 9.317825 5.100080 4.710048 25 C 8.341828 9.038394 8.924239 5.338750 5.180194 26 C 7.022480 7.811033 7.606001 4.626041 4.773985 27 C 6.178976 6.737186 6.585621 3.459590 3.777605 28 H 5.158391 5.792285 5.539221 3.271257 3.921622 29 H 6.804709 7.820893 7.500074 5.233327 5.519710 30 H 9.081047 9.902223 9.752251 6.329492 6.139354 31 H 9.923868 10.331296 10.387586 5.967299 5.420976 32 H 8.868675 8.886697 9.067772 4.338119 3.767490 33 H 8.240283 8.045632 7.860139 4.651445 4.718563 34 H 7.561003 7.244993 6.692917 5.443948 5.977664 35 H 5.601137 4.948424 4.538415 4.523261 5.406182 36 C 5.164951 5.207332 4.228305 5.039946 6.016918 37 C 5.421754 5.880667 4.828192 5.294161 6.201080 38 C 5.790116 6.502434 5.167541 6.539861 7.475085 39 C 5.920982 6.533321 4.975011 7.424926 8.445983 40 C 5.687989 5.937769 4.394687 7.251405 8.317817 41 C 5.305830 5.243174 3.983558 6.146986 7.190604 42 H 5.480241 5.071984 3.959750 6.320518 7.361807 43 H 6.142579 6.302078 4.687230 8.142640 9.235730 44 H 6.523411 7.276893 5.626895 8.416560 9.440562 45 H 6.310244 7.227118 5.927404 6.987915 7.848659 46 H 5.723350 6.232005 5.414752 4.782913 5.558208 16 17 18 19 20 16 O 0.000000 17 C 1.441111 0.000000 18 H 2.018540 1.087940 0.000000 19 H 2.089032 1.090402 1.793761 0.000000 20 H 2.091689 1.090754 1.793766 1.775261 0.000000 21 H 3.861207 4.737377 5.706275 4.819757 4.729056 22 C 4.199312 5.146196 6.007286 4.937161 5.543913 23 C 5.253084 5.971245 6.919941 5.596787 6.248158 24 C 6.144253 6.738382 7.633987 6.182964 7.121837 25 C 6.166568 6.784749 7.544196 6.178709 7.361409 26 C 5.292246 6.063363 6.709483 5.576393 6.767697 27 C 4.229738 5.203285 5.890303 4.925471 5.845956 28 H 3.784908 4.904913 5.441890 4.787284 5.645044 29 H 5.678034 6.422605 6.923230 5.922707 7.244367 30 H 7.079830 7.603248 8.317711 6.909477 8.214095 31 H 7.043350 7.526487 8.459399 6.912575 7.825923 32 H 5.618169 6.268448 7.284389 5.955144 6.360799 33 H 5.862391 6.984138 7.849383 7.093772 7.090956 34 H 6.324959 7.670124 8.306925 8.049693 7.851620 35 H 4.948502 6.315166 6.712609 6.966153 6.507974 36 C 5.392376 6.831811 7.155449 7.281700 7.324448 37 C 5.693298 7.091326 7.440738 7.349829 7.716434 38 C 6.804868 8.165389 8.405171 8.391835 8.875124 39 C 7.557395 8.930547 9.059243 9.281150 9.614797 40 C 7.339073 8.732437 8.832793 9.233588 9.310411 41 C 6.316748 7.732067 7.914766 8.292655 8.208304 42 H 6.438564 7.816912 7.967823 8.492412 8.182555 43 H 8.147618 9.514912 9.540242 10.079503 10.069678 44 H 8.495786 9.837109 9.911461 10.157044 10.567028 45 H 7.275424 8.571680 8.825688 8.670467 9.343879 46 H 5.341818 6.686852 7.150406 6.811259 7.315665 21 22 23 24 25 21 H 0.000000 22 C 2.116739 0.000000 23 C 2.605367 1.404269 0.000000 24 C 3.980672 2.436676 1.395907 0.000000 25 C 4.767533 2.820570 2.422221 1.399329 0.000000 26 C 4.517564 2.434875 2.785993 2.414203 1.396418 27 C 3.367472 1.401882 2.411125 2.790703 2.425490 28 H 3.722654 2.158622 3.399678 3.877020 3.405027 29 H 5.464913 3.413199 3.871864 3.401467 2.157035 30 H 5.830629 3.906271 3.407023 2.160488 1.085702 31 H 4.662789 3.416133 2.152229 1.085875 2.159274 32 H 2.384616 2.156467 1.087101 2.152506 3.404960 33 H 2.483636 2.832358 3.120452 4.290410 5.052870 34 H 4.102168 4.430308 5.224376 6.317979 6.717293 35 H 4.382397 5.003691 6.176408 7.357707 7.568698 36 C 5.031464 4.721143 5.976333 6.864852 6.729469 37 C 5.233580 4.340193 5.534920 6.180360 5.836100 38 C 6.594770 5.510536 6.636010 7.087328 6.544015 39 C 7.598936 6.746006 7.918415 8.447318 7.933459 40 C 7.465896 6.999793 8.235912 8.962442 8.613022 41 C 6.293605 6.118506 7.375592 8.261883 8.085806 42 H 6.505065 6.662651 7.916195 8.916523 8.851688 43 H 8.420993 8.056749 9.299160 10.045228 9.695909 44 H 8.630150 7.661049 8.793779 9.215321 8.600696 45 H 7.007520 5.633053 6.640793 6.877980 6.176978 46 H 4.542443 3.370352 4.515268 5.100887 4.762819 26 27 28 29 30 26 C 0.000000 27 C 1.399785 0.000000 28 H 2.153330 1.086450 0.000000 29 H 1.085928 2.153302 2.469664 0.000000 30 H 2.158547 3.410546 4.301642 2.489996 0.000000 31 H 3.400736 3.876533 4.962834 4.302998 2.491311 32 H 3.872949 3.396888 4.299766 4.958780 4.302091 33 H 4.884392 3.891087 4.268576 5.792506 6.042151 34 H 6.129152 4.987976 4.840001 6.763082 7.692113 35 H 6.654625 5.315589 4.747089 7.126112 8.598553 36 C 5.651447 4.527359 3.803123 5.882407 7.640179 37 C 4.723026 3.836885 3.145427 4.819113 6.644831 38 C 5.403955 4.794250 4.085531 5.253007 7.200803 39 C 6.770249 6.094829 5.307322 6.589358 8.595340 40 C 7.448209 6.552764 5.722384 7.402075 9.386703 41 C 6.966880 5.885298 5.089852 7.097371 8.964915 42 H 7.760463 6.583233 5.799619 7.960666 9.780515 43 H 8.520769 7.623788 6.771089 8.444795 10.461427 44 H 7.444843 6.913764 6.139171 7.145116 9.169651 45 H 5.080119 4.752203 4.153828 4.782426 6.697709 46 H 3.697361 2.832308 2.303857 3.902393 5.592767 31 32 33 34 35 31 H 0.000000 32 H 2.473132 0.000000 33 H 4.884322 2.922217 0.000000 34 H 7.067808 5.259623 2.436294 0.000000 35 H 8.268305 6.331198 4.130642 2.524764 0.000000 36 C 7.854507 6.445404 4.395975 2.816327 2.123331 37 C 7.180726 6.183485 4.472487 3.396362 3.414547 38 C 8.067912 7.362521 5.709655 4.509000 4.554451 39 C 9.430300 8.584776 6.682528 5.059352 4.773578 40 C 9.955340 8.778947 6.633258 4.688391 3.955173 41 C 9.249282 7.814980 5.603786 3.632539 2.559010 42 H 9.887587 8.246658 5.937080 3.838410 2.289568 43 H 11.035936 9.814908 7.581647 5.494962 4.620340 44 H 10.180879 9.503620 7.657953 6.052501 5.837268 45 H 7.823440 7.457715 6.097876 5.221336 5.516995 46 H 6.103447 5.228132 3.848519 3.406702 3.790430 36 37 38 39 40 36 C 0.000000 37 C 1.403073 0.000000 38 C 2.432315 1.397150 0.000000 39 C 2.815908 2.424376 1.398815 0.000000 40 C 2.434647 2.792482 2.416702 1.397759 0.000000 41 C 1.403289 2.415256 2.789864 2.422959 1.398358 42 H 2.154839 3.399063 3.875439 3.405651 2.156071 43 H 3.414368 3.878344 3.403529 2.158602 1.085889 44 H 3.901728 3.408629 2.159575 1.085823 2.158872 45 H 3.411758 2.151605 1.085841 2.159171 3.403102 46 H 2.159007 1.086832 2.153379 3.406170 3.879059 41 42 43 44 45 41 C 0.000000 42 H 1.085752 0.000000 43 H 2.153754 2.477776 0.000000 44 H 3.407999 4.303708 2.490459 0.000000 45 H 3.875681 4.961247 4.304816 2.490581 0.000000 46 H 3.402217 4.299738 4.964887 4.302313 2.471638 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.379890 -0.282749 1.499146 2 6 0 0.513862 -1.225687 2.276876 3 6 0 -0.812029 -1.233203 2.191473 4 6 0 -1.597372 -0.259606 1.358072 5 6 0 -0.753147 0.863876 0.748717 6 6 0 0.603208 0.819054 0.763515 7 6 0 1.652666 1.765368 0.178698 8 8 0 2.530948 2.240761 0.877478 9 8 0 1.550055 1.994278 -1.128789 10 6 0 2.578784 2.842272 -1.675814 11 1 0 2.350527 2.914501 -2.736910 12 1 0 2.555174 3.826014 -1.205520 13 1 0 3.561614 2.396368 -1.519008 14 6 0 -1.692895 1.992224 0.313672 15 8 0 -2.843336 2.043027 0.711323 16 8 0 -1.162899 2.932457 -0.472708 17 6 0 -2.056566 4.009497 -0.816432 18 1 0 -1.472818 4.667453 -1.456703 19 1 0 -2.929249 3.626228 -1.346059 20 1 0 -2.388527 4.534801 0.080007 21 1 0 -2.336387 0.217587 2.009493 22 6 0 -2.410439 -1.005338 0.283355 23 6 0 -3.652940 -1.559145 0.631869 24 6 0 -4.400520 -2.286580 -0.295773 25 6 0 -3.920424 -2.467268 -1.597687 26 6 0 -2.691536 -1.911257 -1.959169 27 6 0 -1.940759 -1.188325 -1.024771 28 1 0 -0.992028 -0.751530 -1.323923 29 1 0 -2.312104 -2.036265 -2.968944 30 1 0 -4.501008 -3.031026 -2.321461 31 1 0 -5.359819 -2.704615 -0.005747 32 1 0 -4.041308 -1.407218 1.635799 33 1 0 -1.396889 -1.958884 2.750279 34 1 0 1.034265 -1.941154 2.907453 35 1 0 2.042332 0.257825 2.184455 36 6 0 2.302801 -1.070506 0.548537 37 6 0 1.769485 -1.947156 -0.408371 38 6 0 2.611141 -2.676010 -1.252418 39 6 0 3.999831 -2.545313 -1.146860 40 6 0 4.540635 -1.677731 -0.193674 41 6 0 3.696976 -0.944431 0.646513 42 1 0 4.119952 -0.253795 1.369680 43 1 0 5.617257 -1.570355 -0.101416 44 1 0 4.653364 -3.116478 -1.799298 45 1 0 2.180843 -3.348854 -1.988064 46 1 0 0.692739 -2.076692 -0.479375 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2648707 0.1796410 0.1343818 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2315.1234206808 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.48D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133847/Gau-95070.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999918 0.005537 0.004556 0.010626 Ang= 1.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.25249046 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000171446 0.004955031 -0.000632813 2 6 0.000052217 -0.000517103 0.000355738 3 6 -0.000113203 -0.000540516 -0.000065601 4 6 0.000671314 0.001656082 -0.002303209 5 6 0.004630536 -0.003365144 0.000265089 6 6 -0.002037331 0.007027879 -0.004612823 7 6 0.010569561 -0.018381532 0.007623454 8 8 0.001091463 0.003840496 0.001735427 9 8 0.002327863 0.005555338 0.001030817 10 6 0.001018261 0.001044083 0.001297581 11 1 0.000655303 0.001036723 -0.000958182 12 1 0.000604550 -0.001302716 0.000011751 13 1 -0.001325876 0.000457730 -0.000033321 14 6 -0.011349522 -0.001194661 0.004405501 15 8 -0.001156780 0.001945328 -0.002385589 16 8 -0.003035169 0.001388557 -0.006764599 17 6 -0.002488096 0.000874546 -0.000650901 18 1 0.000410180 -0.000006958 -0.001512441 19 1 0.000792390 0.001076539 0.000634360 20 1 -0.000209321 -0.001343157 0.000465076 21 1 0.000717151 -0.000619630 0.000013359 22 6 0.001012379 0.000376250 0.001906837 23 6 0.000036043 0.001735247 -0.002318984 24 6 -0.001311628 0.000395423 -0.002558277 25 6 -0.001263869 -0.002430353 -0.000415144 26 6 -0.000447480 -0.002457032 0.001537213 27 6 0.001031402 0.000365998 0.001581389 28 1 0.000164246 0.000022980 0.000238848 29 1 0.000066815 0.000628093 -0.000433907 30 1 0.000439345 0.000507417 0.000127799 31 1 0.000338360 0.000035717 0.000655753 32 1 -0.000081901 -0.000346024 0.000329217 33 1 -0.000059715 0.000187947 0.000997140 34 1 -0.001001423 0.000539570 0.000479510 35 1 -0.000812048 -0.001555816 0.000189772 36 6 -0.001469270 -0.000346294 -0.000887573 37 6 -0.001916042 0.000450682 -0.000346552 38 6 -0.000624036 -0.002818312 -0.000691365 39 6 0.001185213 -0.002369365 0.000744974 40 6 0.002248177 0.000698774 0.001535350 41 6 0.002467125 0.002523496 0.000145672 42 1 -0.000542809 -0.000750223 0.000251145 43 1 -0.000558821 -0.000012094 -0.000467484 44 1 -0.000326886 0.000516847 -0.000243172 45 1 0.000050065 0.000738592 0.000224795 46 1 -0.000620176 -0.000224433 -0.000501630 ------------------------------------------------------------------- Cartesian Forces: Max 0.018381532 RMS 0.002751331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026696687 RMS 0.003962697 Search for a local minimum. Step number 9 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.66D-03 DEPred=-2.55D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.03D-01 DXNew= 1.0091D+00 1.5089D+00 Trust test= 1.04D+00 RLast= 5.03D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 -1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00355 0.00480 0.00696 0.00911 0.01123 Eigenvalues --- 0.01505 0.01506 0.01512 0.01693 0.01784 Eigenvalues --- 0.01834 0.01876 0.01961 0.02159 0.02171 Eigenvalues --- 0.02187 0.02318 0.02407 0.02783 0.02813 Eigenvalues --- 0.02825 0.02829 0.02839 0.02847 0.02849 Eigenvalues --- 0.02859 0.02861 0.02862 0.02862 0.02863 Eigenvalues --- 0.02865 0.02866 0.02869 0.02929 0.04323 Eigenvalues --- 0.05323 0.05661 0.06349 0.06528 0.06699 Eigenvalues --- 0.06862 0.10299 0.10312 0.10784 0.10790 Eigenvalues --- 0.15707 0.15968 0.15995 0.15996 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 --- 0.16002 0.16013 0.16152 0.16684 0.17470 Eigenvalues --- 0.20658 0.20781 0.21992 0.21999 0.22000 Eigenvalues --- 0.22006 0.22720 0.23470 0.23735 0.23763 Eigenvalues --- 0.24294 0.24946 0.24988 0.24994 0.25001 Eigenvalues --- 0.25561 0.26130 0.27028 0.27999 0.29477 Eigenvalues --- 0.30071 0.30616 0.31678 0.31754 0.31868 Eigenvalues --- 0.31932 0.31939 0.31950 0.32001 0.32036 Eigenvalues --- 0.32305 0.32758 0.33172 0.33204 0.33234 Eigenvalues --- 0.33245 0.33252 0.33254 0.33266 0.33281 Eigenvalues --- 0.33315 0.33577 0.33887 0.35799 0.39999 Eigenvalues --- 0.43366 0.44530 0.49534 0.50177 0.50380 Eigenvalues --- 0.50412 0.50556 0.50607 0.52108 0.52989 Eigenvalues --- 0.55674 0.56011 0.56479 0.56614 0.56747 Eigenvalues --- 0.56846 0.56926 0.57384 0.57969 0.95322 Eigenvalues --- 0.97923 3.89778 RFO step: Lambda=-3.64544462D-03 EMin= 3.55325053D-03 Quartic linear search produced a step of 0.38745. Iteration 1 RMS(Cart)= 0.11445633 RMS(Int)= 0.00437579 Iteration 2 RMS(Cart)= 0.01013905 RMS(Int)= 0.00013660 Iteration 3 RMS(Cart)= 0.00010839 RMS(Int)= 0.00013177 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83081 0.00300 0.00092 0.00471 0.00563 2.83643 R2 2.90204 -0.00092 -0.00081 0.00772 0.00693 2.90897 R3 2.07069 0.00158 0.00172 0.00649 0.00821 2.07890 R4 2.91287 -0.00115 -0.00047 -0.00272 -0.00319 2.90968 R5 2.51080 0.00443 0.00043 0.00120 0.00160 2.51240 R6 2.05306 0.00110 -0.00015 0.00093 0.00078 2.05384 R7 2.84039 0.00326 0.00139 0.00479 0.00615 2.84653 R8 2.05359 0.00100 -0.00023 0.00062 0.00039 2.05397 R9 2.89458 -0.00277 -0.00053 -0.00250 -0.00302 2.89156 R10 2.06854 0.00084 0.00071 0.00290 0.00362 2.07216 R11 2.91055 -0.00083 -0.00035 -0.00109 -0.00143 2.90912 R12 2.56469 -0.01723 -0.00029 -0.00151 -0.00177 2.56292 R13 2.89416 -0.01493 -0.00401 -0.02933 -0.03334 2.86081 R14 2.89004 -0.01217 -0.00288 -0.02000 -0.02288 2.86716 R15 2.30335 -0.00393 0.00144 0.00143 0.00287 2.30622 R16 2.51586 0.00524 0.00057 -0.00046 0.00010 2.51596 R17 2.72318 -0.00059 0.00088 -0.00361 -0.00273 2.72045 R18 2.05559 0.00151 0.00056 0.00241 0.00297 2.05855 R19 2.06100 0.00133 -0.00036 0.00179 0.00143 2.06243 R20 2.06091 0.00137 -0.00041 0.00189 0.00147 2.06238 R21 2.30223 -0.00296 0.00151 0.00286 0.00437 2.30659 R22 2.52356 0.00682 0.00228 0.00566 0.00794 2.53150 R23 2.72331 -0.00129 0.00066 -0.00582 -0.00516 2.71814 R24 2.05591 0.00152 0.00061 0.00249 0.00310 2.05901 R25 2.06056 0.00145 -0.00035 0.00225 0.00189 2.06246 R26 2.06123 0.00137 -0.00043 0.00190 0.00147 2.06270 R27 2.65368 -0.00260 0.00147 0.00013 0.00160 2.65528 R28 2.64917 -0.00187 0.00172 0.00232 0.00404 2.65321 R29 2.63788 -0.00179 0.00155 0.00223 0.00378 2.64166 R30 2.05432 0.00047 -0.00015 0.00040 0.00025 2.05457 R31 2.64435 -0.00240 0.00172 0.00114 0.00285 2.64720 R32 2.05201 0.00074 -0.00024 0.00054 0.00030 2.05230 R33 2.63885 -0.00195 0.00172 0.00233 0.00404 2.64289 R34 2.05168 0.00067 -0.00017 0.00052 0.00035 2.05203 R35 2.64521 -0.00231 0.00156 0.00095 0.00251 2.64772 R36 2.05211 0.00076 -0.00023 0.00060 0.00037 2.05248 R37 2.05309 -0.00029 0.00025 -0.00101 -0.00076 2.05233 R38 2.65142 -0.00183 0.00186 0.00232 0.00419 2.65561 R39 2.65183 -0.00274 0.00126 0.00012 0.00138 2.65321 R40 2.64023 -0.00216 0.00130 0.00123 0.00253 2.64276 R41 2.05381 -0.00082 0.00064 -0.00120 -0.00055 2.05326 R42 2.64338 -0.00207 0.00199 0.00225 0.00424 2.64762 R43 2.05194 0.00075 -0.00027 0.00051 0.00024 2.05219 R44 2.64138 -0.00245 0.00152 0.00116 0.00267 2.64405 R45 2.05191 0.00066 -0.00022 0.00042 0.00021 2.05211 R46 2.64251 -0.00179 0.00187 0.00246 0.00433 2.64684 R47 2.05203 0.00072 -0.00025 0.00053 0.00029 2.05232 R48 2.05177 0.00078 0.00033 0.00127 0.00161 2.05338 A1 1.99098 -0.00451 -0.00003 -0.00111 -0.00133 1.98965 A2 1.91276 0.00014 -0.00065 -0.01538 -0.01611 1.89664 A3 1.92265 0.00342 0.00252 0.00822 0.01079 1.93343 A4 1.82492 0.00123 -0.00268 -0.00375 -0.00651 1.81841 A5 1.95418 0.00109 -0.00282 0.00399 0.00124 1.95543 A6 1.85027 -0.00134 0.00374 0.00723 0.01101 1.86128 A7 2.14970 -0.00072 0.00019 0.00126 0.00123 2.15093 A8 2.02522 0.00034 0.00034 -0.00059 -0.00020 2.02503 A9 2.10782 0.00039 -0.00040 -0.00037 -0.00072 2.10711 A10 2.15721 -0.00038 0.00078 0.00229 0.00283 2.16004 A11 2.10342 0.00015 -0.00107 -0.00161 -0.00261 2.10081 A12 2.02246 0.00022 0.00028 -0.00048 -0.00013 2.02233 A13 1.99073 -0.00427 -0.00050 -0.00137 -0.00201 1.98872 A14 1.88090 0.00125 0.00141 0.00486 0.00643 1.88733 A15 1.92740 0.00141 -0.00314 -0.01456 -0.01777 1.90964 A16 1.86408 0.00087 0.00186 -0.00318 -0.00136 1.86272 A17 1.94818 0.00212 -0.00285 0.00895 0.00607 1.95425 A18 1.84412 -0.00120 0.00406 0.00635 0.01041 1.85453 A19 2.12029 0.00506 0.00090 0.00641 0.00715 2.12744 A20 1.89146 0.02168 0.00483 0.01569 0.02049 1.91195 A21 2.26616 -0.02670 -0.00571 -0.01966 -0.02548 2.24068 A22 2.13455 0.00491 0.00101 -0.00043 0.00031 2.13486 A23 1.85466 0.02027 -0.00366 0.00564 0.00183 1.85649 A24 2.29321 -0.02520 0.00249 -0.00629 -0.00393 2.28928 A25 2.11364 0.00493 0.00147 -0.00051 -0.00005 2.11359 A26 2.01424 -0.01043 -0.00290 0.00557 0.00166 2.01590 A27 2.15496 0.00543 0.00465 -0.00724 -0.00358 2.15138 A28 2.00310 0.00273 0.00211 -0.00154 0.00058 2.00367 A29 1.83337 0.00069 0.00261 0.00367 0.00628 1.83966 A30 1.93012 -0.00082 -0.00020 -0.00170 -0.00190 1.92822 A31 1.92640 -0.00030 -0.00125 0.00047 -0.00078 1.92562 A32 1.93500 0.00008 -0.00099 -0.00205 -0.00304 1.93196 A33 1.93533 -0.00014 -0.00073 -0.00342 -0.00414 1.93118 A34 1.90319 0.00047 0.00056 0.00293 0.00350 1.90668 A35 2.11465 0.00719 0.00166 0.00891 0.01055 2.12520 A36 2.02915 -0.01279 -0.00462 -0.00383 -0.00847 2.02068 A37 2.13841 0.00562 0.00271 -0.00472 -0.00203 2.13638 A38 2.00484 0.00258 0.00370 -0.00027 0.00343 2.00827 A39 1.83343 0.00073 0.00263 0.00414 0.00677 1.84020 A40 1.92779 -0.00040 -0.00067 0.00040 -0.00028 1.92751 A41 1.93118 -0.00065 -0.00030 -0.00064 -0.00093 1.93025 A42 1.93494 -0.00006 -0.00101 -0.00289 -0.00390 1.93104 A43 1.93448 -0.00001 -0.00085 -0.00261 -0.00347 1.93101 A44 1.90169 0.00038 0.00023 0.00159 0.00181 1.90350 A45 2.07700 0.00013 0.00153 0.00327 0.00479 2.08178 A46 2.13820 -0.00003 -0.00218 -0.00354 -0.00573 2.13248 A47 2.06752 -0.00010 0.00063 0.00009 0.00072 2.06824 A48 2.11116 0.00008 -0.00027 0.00027 -0.00001 2.11115 A49 2.08309 -0.00004 0.00021 0.00027 0.00047 2.08356 A50 2.08887 -0.00004 0.00007 -0.00051 -0.00044 2.08843 A51 2.09651 0.00003 -0.00004 0.00011 0.00005 2.09656 A52 2.09007 -0.00000 0.00003 -0.00008 -0.00005 2.09002 A53 2.09657 -0.00002 0.00002 -0.00002 0.00000 2.09657 A54 2.08444 -0.00008 0.00009 -0.00058 -0.00050 2.08395 A55 2.09880 0.00004 -0.00009 0.00020 0.00010 2.09891 A56 2.09993 0.00004 0.00001 0.00039 0.00041 2.10033 A57 2.10000 0.00001 0.00016 0.00051 0.00067 2.10067 A58 2.09713 -0.00007 0.00004 -0.00049 -0.00045 2.09667 A59 2.08606 0.00006 -0.00020 -0.00002 -0.00022 2.08584 A60 2.10668 0.00006 -0.00054 -0.00033 -0.00088 2.10580 A61 2.09096 -0.00001 0.00054 0.00131 0.00183 2.09279 A62 2.08541 -0.00006 0.00005 -0.00086 -0.00084 2.08457 A63 2.10869 0.00095 -0.00273 -0.00491 -0.00768 2.10101 A64 2.10120 -0.00071 0.00170 0.00472 0.00638 2.10758 A65 2.07303 -0.00024 0.00113 0.00039 0.00151 2.07454 A66 2.10480 0.00009 -0.00077 -0.00038 -0.00115 2.10365 A67 2.08933 -0.00018 0.00017 -0.00142 -0.00127 2.08806 A68 2.08883 0.00009 0.00063 0.00194 0.00255 2.09138 A69 2.09869 0.00003 0.00007 0.00023 0.00031 2.09900 A70 2.08727 0.00014 0.00004 0.00090 0.00094 2.08821 A71 2.09721 -0.00016 -0.00011 -0.00113 -0.00124 2.09597 A72 2.08698 -0.00011 0.00028 -0.00029 -0.00002 2.08696 A73 2.09790 0.00008 -0.00020 0.00012 -0.00008 2.09782 A74 2.09831 0.00003 -0.00008 0.00016 0.00008 2.09838 A75 2.09647 0.00000 -0.00004 0.00010 0.00006 2.09653 A76 2.09777 -0.00007 0.00008 -0.00036 -0.00029 2.09748 A77 2.08894 0.00007 -0.00004 0.00026 0.00021 2.08916 A78 2.10638 0.00023 -0.00067 -0.00004 -0.00072 2.10566 A79 2.08368 -0.00014 0.00047 0.00052 0.00097 2.08465 A80 2.09292 -0.00009 0.00023 -0.00030 -0.00010 2.09282 D1 0.15898 -0.00051 -0.00996 -0.03132 -0.04121 0.11777 D2 -3.01421 0.00024 -0.00611 -0.02052 -0.02658 -3.04079 D3 2.19800 -0.00168 -0.01382 -0.04721 -0.06094 2.13706 D4 -0.97519 -0.00093 -0.00996 -0.03642 -0.04631 -1.02150 D5 -2.05590 -0.00125 -0.00823 -0.04269 -0.05092 -2.10682 D6 1.05410 -0.00050 -0.00438 -0.03190 -0.03629 1.01780 D7 -0.07925 -0.00060 0.01040 0.00672 0.01714 -0.06212 D8 3.02475 -0.00173 0.00603 -0.02008 -0.01414 3.01060 D9 -2.16848 0.00091 0.01300 0.02870 0.04178 -2.12670 D10 0.93552 -0.00022 0.00863 0.00190 0.01050 0.94602 D11 2.11917 0.00129 0.01144 0.02043 0.03192 2.15109 D12 -1.06001 0.00016 0.00707 -0.00637 0.00064 -1.05938 D13 1.00008 -0.00173 -0.03668 -0.06110 -0.09784 0.90224 D14 -2.11657 -0.00186 -0.04068 -0.07066 -0.11138 -2.22795 D15 -1.23519 0.00070 -0.03646 -0.06931 -0.10578 -1.34097 D16 1.93135 0.00057 -0.04045 -0.07888 -0.11932 1.81203 D17 3.06812 -0.00053 -0.03404 -0.07091 -0.10491 2.96320 D18 -0.04854 -0.00066 -0.03803 -0.08047 -0.11845 -0.16699 D19 -0.05146 0.00052 0.00101 0.02476 0.02582 -0.02564 D20 3.10538 0.00091 0.00239 0.00890 0.01127 3.11665 D21 3.12318 -0.00026 -0.00304 0.01347 0.01051 3.13369 D22 -0.00317 0.00012 -0.00166 -0.00239 -0.00404 -0.00721 D23 -0.12948 0.00040 0.00768 0.00581 0.01337 -0.11611 D24 -2.19585 0.00105 0.00469 0.00732 0.01192 -2.18393 D25 2.08104 0.00104 0.00072 0.00470 0.00538 2.08642 D26 2.99751 0.00003 0.00635 0.02099 0.02731 3.02482 D27 0.93114 0.00068 0.00336 0.02249 0.02585 0.95699 D28 -1.07515 0.00067 -0.00061 0.01988 0.01931 -1.05584 D29 0.20405 -0.00048 -0.00687 -0.02918 -0.03600 0.16805 D30 -2.83754 0.00072 -0.00667 -0.05093 -0.05797 -2.89551 D31 2.28000 -0.00087 -0.00415 -0.02610 -0.03011 2.24989 D32 -0.76160 0.00034 -0.00395 -0.04784 -0.05208 -0.81368 D33 -1.99562 -0.00070 0.00030 -0.01571 -0.01525 -2.01087 D34 1.24598 0.00050 0.00050 -0.03746 -0.03723 1.20875 D35 1.44845 0.00153 0.00551 0.02837 0.03391 1.48236 D36 -1.65970 0.00152 0.00626 0.03462 0.04091 -1.61879 D37 -2.60070 -0.00138 0.00001 0.02200 0.02196 -2.57874 D38 0.57433 -0.00139 0.00076 0.02825 0.02896 0.60329 D39 -0.58088 0.00002 0.00314 0.02637 0.02953 -0.55135 D40 2.59416 0.00001 0.00389 0.03262 0.03652 2.63068 D41 -0.10130 0.00051 -0.00227 0.02236 0.02012 -0.08118 D42 3.08841 0.00061 0.00344 0.05632 0.05983 -3.13495 D43 2.91659 0.00269 -0.00171 0.05199 0.04998 2.96657 D44 -0.17689 0.00279 0.00399 0.08595 0.08969 -0.08720 D45 0.26937 -0.00012 0.01142 -0.00445 0.00685 0.27622 D46 -2.91836 0.00054 0.00387 0.00403 0.00779 -2.91058 D47 -2.76111 -0.00161 0.01104 -0.03089 -0.01973 -2.78084 D48 0.33434 -0.00095 0.00349 -0.02241 -0.01880 0.31554 D49 -0.91091 0.00126 -0.09658 -0.04814 -0.14467 -1.05558 D50 2.20330 -0.00146 -0.05398 -0.13406 -0.18807 2.01523 D51 2.18833 0.00106 -0.10155 -0.07811 -0.17964 2.00868 D52 -0.98065 -0.00166 -0.05896 -0.16404 -0.22305 -1.20370 D53 -3.09787 0.00136 -0.01682 0.05207 0.03512 -3.06275 D54 0.01562 -0.00144 0.02661 -0.03600 -0.00927 0.00635 D55 3.13257 -0.00001 -0.00025 -0.00225 -0.00250 3.13008 D56 -1.06201 0.00005 0.00000 -0.00344 -0.00344 -1.06545 D57 1.04552 -0.00009 -0.00025 -0.00057 -0.00081 1.04471 D58 -3.09671 -0.00024 0.00671 0.00094 0.00766 -3.08905 D59 -0.00195 0.00047 -0.00097 0.00994 0.00896 0.00701 D60 -3.13316 -0.00003 -0.00064 -0.00105 -0.00169 -3.13484 D61 -1.04582 0.00012 -0.00066 -0.00186 -0.00252 -1.04834 D62 1.06146 -0.00011 -0.00102 -0.00003 -0.00105 1.06041 D63 -3.09899 0.00005 -0.00122 0.00037 -0.00083 -3.09982 D64 0.05574 -0.00004 -0.00150 -0.00228 -0.00376 0.05198 D65 0.01052 0.00007 -0.00199 -0.00570 -0.00770 0.00283 D66 -3.11793 -0.00003 -0.00227 -0.00835 -0.01063 -3.12856 D67 3.10381 -0.00005 0.00061 -0.00209 -0.00147 3.10234 D68 -0.05562 -0.00003 0.00325 0.00530 0.00858 -0.04704 D69 -0.00451 -0.00006 0.00134 0.00407 0.00540 0.00089 D70 3.11924 -0.00004 0.00398 0.01146 0.01545 3.13469 D71 -0.00689 -0.00005 0.00085 0.00210 0.00294 -0.00394 D72 -3.13956 -0.00002 0.00039 0.00124 0.00163 -3.13793 D73 3.12152 0.00004 0.00113 0.00476 0.00589 3.12742 D74 -0.01115 0.00007 0.00067 0.00390 0.00458 -0.00657 D75 -0.00292 0.00003 0.00099 0.00323 0.00421 0.00129 D76 -3.13951 0.00009 -0.00028 0.00155 0.00127 -3.13825 D77 3.12971 0.00000 0.00145 0.00408 0.00553 3.13524 D78 -0.00687 0.00006 0.00018 0.00240 0.00258 -0.00429 D79 0.00888 -0.00003 -0.00163 -0.00485 -0.00648 0.00240 D80 -3.13157 0.00003 -0.00133 -0.00348 -0.00481 -3.13638 D81 -3.13772 -0.00009 -0.00036 -0.00316 -0.00353 -3.14125 D82 0.00501 -0.00003 -0.00006 -0.00180 -0.00186 0.00316 D83 -0.00514 0.00004 0.00046 0.00117 0.00163 -0.00351 D84 -3.12896 0.00002 -0.00219 -0.00623 -0.00839 -3.13735 D85 3.13531 -0.00002 0.00016 -0.00019 -0.00003 3.13528 D86 0.01150 -0.00004 -0.00249 -0.00758 -0.01006 0.00144 D87 -3.12250 -0.00016 -0.00467 -0.01292 -0.01753 -3.14003 D88 -0.00408 -0.00012 -0.00339 -0.00601 -0.00936 -0.01344 D89 -0.00545 -0.00003 -0.00073 -0.00345 -0.00418 -0.00963 D90 3.11297 0.00001 0.00055 0.00346 0.00399 3.11696 D91 3.11768 0.00022 0.00543 0.01510 0.02060 3.13828 D92 -0.04609 0.00039 0.00697 0.02443 0.03146 -0.01463 D93 0.00053 0.00007 0.00160 0.00581 0.00740 0.00792 D94 3.11994 0.00024 0.00314 0.01514 0.01826 3.13820 D95 0.00678 -0.00003 -0.00049 -0.00098 -0.00146 0.00532 D96 -3.14018 -0.00005 0.00001 -0.00038 -0.00037 -3.14055 D97 -3.11165 -0.00007 -0.00176 -0.00784 -0.00959 -3.12125 D98 0.02457 -0.00008 -0.00126 -0.00724 -0.00850 0.01607 D99 -0.00308 0.00006 0.00085 0.00310 0.00394 0.00086 D100 3.13535 0.00002 -0.00035 -0.00004 -0.00039 3.13496 D101 -3.13927 0.00007 0.00034 0.00249 0.00283 -3.13644 D102 -0.00084 0.00003 -0.00086 -0.00064 -0.00150 -0.00234 D103 -0.00183 -0.00002 0.00002 -0.00076 -0.00074 -0.00257 D104 3.13899 -0.00006 -0.00162 -0.00498 -0.00659 3.13240 D105 -3.14025 0.00002 0.00121 0.00238 0.00359 -3.13666 D106 0.00057 -0.00002 -0.00042 -0.00185 -0.00226 -0.00169 D107 0.00311 -0.00005 -0.00126 -0.00375 -0.00499 -0.00189 D108 -3.11619 -0.00021 -0.00281 -0.01314 -0.01592 -3.13211 D109 -3.13772 -0.00001 0.00037 0.00046 0.00083 -3.13689 D110 0.02618 -0.00017 -0.00119 -0.00893 -0.01010 0.01608 Item Value Threshold Converged? Maximum Force 0.026697 0.000450 NO RMS Force 0.003963 0.000300 NO Maximum Displacement 0.661831 0.001800 NO RMS Displacement 0.119548 0.001200 NO Predicted change in Energy=-2.345292D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023976 -0.053652 0.118319 2 6 0 0.040921 -0.014346 1.618685 3 6 0 1.161058 0.007517 2.334506 4 6 0 2.540765 -0.036514 1.731622 5 6 0 2.550593 -0.271098 0.219594 6 6 0 1.413826 -0.231738 -0.519049 7 6 0 1.180106 -0.437053 -2.004047 8 8 0 0.520968 -1.378709 -2.414172 9 8 0 1.666037 0.514982 -2.797833 10 6 0 1.348268 0.358309 -4.193154 11 1 0 1.803640 1.213318 -4.691409 12 1 0 1.761477 -0.576367 -4.576261 13 1 0 0.266581 0.359576 -4.338156 14 6 0 3.948947 -0.641996 -0.226349 15 8 0 4.803953 -0.997404 0.568954 16 8 0 4.167669 -0.606642 -1.547514 17 6 0 5.480256 -1.026706 -1.959330 18 1 0 5.488271 -0.930673 -3.044640 19 1 0 6.243057 -0.387774 -1.510927 20 1 0 5.662782 -2.061346 -1.663280 21 1 0 3.084564 -0.874137 2.184468 22 6 0 3.310553 1.238297 2.121692 23 6 0 3.987551 1.282793 3.352157 24 6 0 4.655955 2.439487 3.763785 25 6 0 4.662884 3.576381 2.945389 26 6 0 3.994907 3.542273 1.717135 27 6 0 3.322014 2.383091 1.308929 28 1 0 2.811552 2.371801 0.350391 29 1 0 3.996745 4.415364 1.071090 30 1 0 5.184024 4.475040 3.261587 31 1 0 5.175820 2.451058 4.717238 32 1 0 3.998197 0.400435 3.987301 33 1 0 1.118961 0.059185 3.419378 34 1 0 -0.930177 0.012266 2.106025 35 1 0 -0.536635 -0.943508 -0.204337 36 6 0 -0.720836 1.167467 -0.451685 37 6 0 -0.376960 2.466006 -0.038912 38 6 0 -1.052607 3.577222 -0.553173 39 6 0 -2.086590 3.406815 -1.483122 40 6 0 -2.440261 2.116908 -1.893902 41 6 0 -1.761640 1.004687 -1.379850 42 1 0 -2.033220 0.005027 -1.707921 43 1 0 -3.245940 1.972993 -2.607804 44 1 0 -2.614623 4.270078 -1.877084 45 1 0 -0.774422 4.574309 -0.224900 46 1 0 0.411003 2.605144 0.696153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500977 0.000000 3 C 2.491622 1.329506 0.000000 4 C 2.989525 2.502492 1.506320 0.000000 5 C 2.537978 2.884759 2.545837 1.530148 0.000000 6 C 1.539362 2.549909 2.874702 2.524603 1.356238 7 C 2.447053 3.821075 4.361313 3.995879 2.617319 8 O 2.901084 4.284375 4.988114 4.802985 3.504697 9 O 3.394650 4.735697 5.182029 4.645993 3.241177 10 C 4.529046 5.968711 6.539759 6.056476 4.616718 11 H 5.282603 6.665705 7.157538 6.584888 5.184533 12 H 5.033013 6.453956 6.961331 6.378724 4.869920 13 H 4.482163 5.972830 6.741547 6.493920 5.136882 14 C 3.983760 4.367009 3.840856 2.486611 1.513877 15 O 4.893048 4.975421 4.171058 2.719766 2.393157 16 O 4.500109 5.235044 4.948432 3.704671 2.418717 17 C 5.918990 6.588887 6.177549 4.821225 3.728482 18 H 6.374323 7.229100 6.967079 5.683308 4.440745 19 H 6.437627 6.957041 6.385165 4.934012 4.079535 20 H 6.245083 6.823989 6.366161 5.037092 4.054124 21 H 3.782772 3.212961 2.121250 1.096540 2.123561 22 C 4.060076 3.537320 2.486049 1.539439 2.544364 23 C 5.287128 4.501487 3.263588 2.541633 3.780526 24 C 6.400030 5.649893 4.491282 3.838528 4.933670 25 C 6.533676 6.001334 5.037137 4.362296 5.166703 26 C 5.590633 5.319140 4.572346 3.862959 4.344015 27 C 4.269932 4.075442 3.371185 2.577500 2.970936 28 H 3.702331 3.870229 3.500097 2.789463 2.658970 29 H 6.054979 5.964122 5.391332 4.730264 4.977884 30 H 7.550846 7.021768 6.082967 5.448094 6.222098 31 H 7.346095 6.484322 5.269403 4.695256 5.876286 32 H 5.565037 4.630596 3.306883 2.720868 4.091714 33 H 3.479757 2.100017 1.086917 2.208892 3.520976 34 H 2.205840 1.086848 2.103685 3.491417 3.969216 35 H 1.100107 2.126105 3.198802 3.747128 3.187920 36 C 1.539734 2.502676 3.556665 4.105415 3.636252 37 C 2.556198 3.012375 3.747370 4.232082 4.016109 38 C 3.846190 4.337296 5.097234 5.584952 5.328207 39 C 4.358203 5.084472 6.056131 6.603295 6.158714 40 C 3.851342 4.799665 5.941251 6.526275 5.922674 41 C 2.559887 3.644019 4.830420 5.410735 4.772967 42 H 2.751482 3.920299 5.152148 5.723069 4.980251 43 H 4.715018 5.711058 6.907327 7.506976 6.828611 44 H 5.444124 6.134216 7.082562 7.625452 7.190118 45 H 4.708849 5.011920 5.581418 6.006507 5.893324 46 H 2.748250 2.801742 3.161400 3.547737 3.616313 6 7 8 9 10 6 C 0.000000 7 C 1.517234 0.000000 8 O 2.388353 1.220401 0.000000 9 O 2.411236 1.331389 2.245984 0.000000 10 C 3.721761 2.335181 2.620388 1.439599 0.000000 11 H 4.432689 3.214721 3.680986 2.022928 1.089339 12 H 4.086637 2.640774 2.618634 2.088770 1.091391 13 H 4.031303 2.630059 2.605391 2.086918 1.091364 14 C 2.584729 3.296771 4.132839 3.628058 4.847647 15 O 3.641834 4.479576 5.233392 4.844490 6.037995 16 O 2.963434 3.026998 3.826958 3.013221 3.984917 17 C 4.386597 4.340620 4.992527 4.198590 4.897097 18 H 4.844401 4.459460 5.027159 4.093935 4.485553 19 H 4.932508 5.087147 5.877082 4.839442 5.631157 20 H 4.765538 4.780045 5.241000 4.888624 5.556080 21 H 3.242383 4.621868 5.289055 5.363319 6.723668 22 C 3.568205 4.936327 5.933343 5.237302 6.670998 23 C 4.889182 6.287173 7.235422 6.618257 8.046875 24 C 5.999125 7.322834 8.357265 7.463119 8.864816 25 C 6.087731 7.261839 8.392453 7.165043 8.503026 26 C 5.089760 6.132320 7.304246 5.913802 7.216220 27 C 3.717528 4.849412 5.988195 4.805994 6.186140 28 H 3.080256 4.011815 5.191908 3.830312 5.180651 29 H 5.549376 6.398116 7.602589 5.967725 7.154467 30 H 7.117679 8.239352 9.392800 8.048283 9.339896 31 H 6.983458 8.335622 9.337652 8.517232 9.920928 32 H 5.233144 6.673775 7.499021 7.175662 8.599054 33 H 3.960149 5.446423 6.037833 6.257855 7.621856 34 H 3.527733 4.641969 4.947000 5.571433 6.707512 35 H 2.099991 2.538238 2.488231 3.702050 4.599810 36 C 2.553252 2.932216 3.446221 3.409883 4.351381 37 C 3.273419 3.835879 4.607599 3.948667 4.967547 38 C 4.537911 4.817100 5.522745 4.669779 5.419877 39 C 5.140177 5.071291 5.528784 4.916642 5.332533 40 C 4.718088 4.431919 4.610737 4.499438 4.767828 41 C 3.514728 3.334982 3.458424 3.741585 4.243114 42 H 3.653984 3.257083 2.989547 3.890047 4.211372 43 H 5.562119 5.075700 5.045889 5.127322 5.121259 44 H 6.191851 6.047576 6.482992 5.768238 6.030806 45 H 5.288955 5.665624 6.473744 5.390172 6.166645 46 H 3.245037 4.139754 5.055422 4.260495 5.461872 11 12 13 14 15 11 H 0.000000 12 H 1.793881 0.000000 13 H 1.793380 1.779718 0.000000 14 C 5.289735 4.869401 5.609806 0.000000 15 O 6.446751 5.992260 6.819741 1.220597 0.000000 16 O 4.334162 3.868331 4.892826 1.339614 2.244324 17 C 5.098968 4.569513 5.896016 2.344383 2.617339 18 H 4.570017 4.044798 5.532086 3.224223 3.678425 19 H 5.690991 5.432899 6.653572 2.641535 2.601649 20 H 5.897963 5.090265 6.491133 2.648878 2.617715 21 H 7.299036 6.895411 7.211637 2.571593 2.362494 22 C 6.977804 7.110219 7.194967 3.075117 3.104770 23 C 8.335062 8.442257 8.592954 4.063497 3.689448 24 C 9.007192 9.328974 9.446379 5.090831 4.694791 25 C 8.489996 9.068555 9.095347 5.325817 5.156243 26 C 7.162062 7.845906 7.790798 4.613821 4.752004 27 C 6.299039 6.769722 6.732003 3.449823 3.764499 28 H 5.270457 5.836631 5.701614 3.272502 3.920329 29 H 6.947605 7.861704 7.721625 5.221353 5.495615 30 H 9.236665 9.932895 9.943560 6.314679 6.110840 31 H 10.071059 10.353365 10.510713 5.959131 5.407257 32 H 8.988707 8.904586 9.123588 4.340960 3.779985 33 H 8.221050 8.046552 7.810001 4.668168 4.777076 34 H 7.424378 7.228031 6.563560 5.447374 6.021816 35 H 5.501145 4.952760 4.408134 4.495759 5.396552 36 C 4.934606 5.120055 4.090518 5.013163 6.020935 37 C 5.288665 5.866557 4.830600 5.329942 6.261515 38 C 5.556185 6.430911 5.140000 6.551653 7.515695 39 C 5.498948 6.343569 4.793152 7.375639 8.431355 40 C 5.162675 5.665985 4.048406 7.156415 8.260947 41 C 4.870438 5.012896 3.644369 6.054167 7.135350 42 H 5.008259 4.792194 3.511827 6.196775 7.275710 43 H 5.515141 5.953847 4.234978 8.017226 9.149636 44 H 6.065085 7.065681 5.445203 8.362646 9.421504 45 H 6.155678 7.203791 5.980513 7.037049 7.924169 46 H 5.736065 6.304296 5.514318 4.889987 5.682652 16 17 18 19 20 16 O 0.000000 17 C 1.438378 0.000000 18 H 2.022467 1.089580 0.000000 19 H 2.087218 1.091405 1.793520 0.000000 20 H 2.089242 1.091532 1.793609 1.777857 0.000000 21 H 3.895171 4.788912 5.755396 4.885548 4.781406 22 C 4.195416 5.147095 6.011478 4.943643 5.544965 23 C 5.254444 5.981124 6.933297 5.614952 6.256538 24 C 6.142249 6.741514 7.642341 6.191517 7.122095 25 C 6.158660 6.775896 7.541567 6.170107 7.350074 26 C 5.282166 6.049647 6.701633 5.560560 6.753485 27 C 4.220534 5.192904 5.884494 4.915463 5.836630 28 H 3.783150 4.899658 5.440349 4.780689 5.642445 29 H 5.666290 6.403154 6.909703 5.897700 7.224973 30 H 7.069931 7.590450 8.311606 6.895318 8.198040 31 H 7.043650 7.534194 8.472336 6.927337 7.830066 32 H 5.628241 6.292507 7.310291 5.990925 6.384377 33 H 5.865829 7.009318 7.864745 7.124888 7.139773 34 H 6.302335 7.661607 8.283415 8.043485 7.872397 35 H 4.903884 6.268166 6.660855 6.926777 6.466131 36 C 5.314675 6.748402 7.048306 7.213637 7.255603 37 C 5.689525 7.084774 7.414362 7.357684 7.721009 38 C 6.763483 8.114908 8.325360 8.358540 8.838679 39 C 7.431536 8.782940 8.867393 9.153289 9.486096 40 C 7.155588 8.521806 8.571673 9.045447 9.119775 41 C 6.146641 7.543700 7.686245 8.125965 8.037595 42 H 6.233048 7.588149 7.696439 8.287934 7.968710 43 H 7.920879 9.250147 9.214584 9.839585 9.825139 44 H 8.360053 9.674180 9.698860 10.014397 10.423439 45 H 7.281196 8.573250 8.802107 8.690290 9.356199 46 H 5.427904 6.777850 7.230088 6.916763 7.411088 21 22 23 24 25 21 H 0.000000 22 C 2.125415 0.000000 23 C 2.613662 1.405116 0.000000 24 C 3.992945 2.439146 1.397906 0.000000 25 C 4.783012 2.823811 2.425300 1.400838 0.000000 26 C 4.533409 2.437275 2.789014 2.417001 1.398557 27 C 3.381196 1.404018 2.414203 2.794440 2.428965 28 H 3.738247 2.161328 3.402868 3.880420 3.407705 29 H 5.481834 3.415901 3.875094 3.404299 2.158849 30 H 5.846504 3.909700 3.410306 2.162067 1.085890 31 H 4.673884 3.418606 2.154129 1.086032 2.160764 32 H 2.389448 2.157629 1.087233 2.154144 3.407934 33 H 2.501936 2.806665 3.119382 4.277240 5.015448 34 H 4.112178 4.414430 5.229831 6.312245 6.685041 35 H 4.338697 4.997154 6.170359 7.358916 7.575300 36 C 5.059498 4.783240 6.054042 6.949683 6.806424 37 C 5.299257 4.446710 5.652283 6.308045 5.961460 38 C 6.665243 5.626956 6.776370 7.246947 6.701251 39 C 7.649745 6.842975 8.049011 8.598120 8.074395 40 C 7.490204 7.068862 8.338684 9.081286 8.717996 41 C 6.302384 6.167862 7.451338 8.348722 8.160626 42 H 6.489633 6.689006 7.967858 8.978375 8.902003 43 H 8.434887 8.117605 9.397921 10.161432 9.795831 44 H 8.685614 7.764639 8.936305 9.382525 8.757829 45 H 7.098055 5.772564 6.804837 7.067960 6.372667 46 H 4.633401 3.508250 4.647006 5.239983 4.907224 26 27 28 29 30 26 C 0.000000 27 C 1.401114 0.000000 28 H 2.153677 1.086045 0.000000 29 H 1.086124 2.154522 2.469867 0.000000 30 H 2.160876 3.414118 4.304335 2.492282 0.000000 31 H 3.403809 3.880436 4.966427 4.306170 2.493088 32 H 3.876184 3.400268 4.303664 4.962251 4.305258 33 H 4.827069 3.835098 4.199016 5.724718 6.004116 34 H 6.071955 4.933285 4.759221 6.688268 7.657357 35 H 6.659517 5.314641 4.744402 7.134127 8.608091 36 C 5.708040 4.574072 3.817264 5.926487 7.719831 37 C 4.832730 3.937760 3.213571 4.915425 6.771562 38 C 5.534701 4.902109 4.147431 5.369979 7.365733 39 C 6.873471 6.172240 5.331493 6.674439 8.747296 40 C 7.515494 6.597938 5.716936 7.450445 9.501030 41 C 7.012026 5.913804 5.077088 7.127331 9.045913 42 H 7.783408 6.590531 5.771489 7.970851 9.836952 43 H 8.578905 7.658133 6.753012 8.482685 10.572336 44 H 7.558704 6.996789 6.165101 7.240375 9.341672 45 H 5.251962 4.892326 4.247494 4.946605 6.904240 46 H 3.842523 2.983083 2.436520 4.034231 5.732337 31 32 33 34 35 31 H 0.000000 32 H 2.474804 0.000000 33 H 4.885038 2.954486 0.000000 34 H 7.074555 5.289494 2.434351 0.000000 35 H 8.269046 6.319867 4.108248 2.531038 0.000000 36 C 7.945811 6.523971 4.426993 2.814284 2.133383 37 C 7.311261 6.294360 4.471055 3.305698 3.417257 38 C 8.236429 7.497899 5.733537 4.449183 4.563432 39 C 9.596901 8.717137 6.746606 5.073679 4.791968 40 C 10.090764 8.887551 6.718127 4.765426 3.980523 41 C 9.348520 7.896022 5.676657 3.718542 2.584169 42 H 9.961726 8.304811 6.019001 3.970257 2.323843 43 H 11.171876 9.921989 7.683876 5.606014 4.650050 44 H 10.367493 9.648551 7.728116 6.068894 5.856414 45 H 8.021115 7.611947 6.103442 5.125397 5.522976 46 H 6.236693 5.344189 3.794610 3.241839 3.781776 36 37 38 39 40 36 C 0.000000 37 C 1.405289 0.000000 38 C 2.434603 1.398486 0.000000 39 C 2.818479 2.427694 1.401059 0.000000 40 C 2.436771 2.796439 2.419846 1.399172 0.000000 41 C 1.404017 2.418866 2.793575 2.426206 1.400647 42 H 2.156791 3.403705 3.880158 3.409626 2.158777 43 H 3.416705 3.882437 3.406725 2.159826 1.086042 44 H 3.904406 3.411845 2.161640 1.085932 2.160284 45 H 3.414802 2.153487 1.085970 2.160544 3.405790 46 H 2.159978 1.086538 2.155900 3.410262 3.882843 41 42 43 44 45 41 C 0.000000 42 H 1.086603 0.000000 43 H 2.156069 2.480599 0.000000 44 H 3.411393 4.307820 2.491809 0.000000 45 H 3.879525 4.966111 4.307375 2.491708 0.000000 46 H 3.404649 4.302837 4.968801 4.306735 2.476122 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.332554 -0.356560 1.499791 2 6 0 0.420017 -1.286593 2.244939 3 6 0 -0.905783 -1.222557 2.169176 4 6 0 -1.649159 -0.194961 1.356503 5 6 0 -0.750237 0.881008 0.743657 6 6 0 0.602288 0.783543 0.767322 7 6 0 1.679902 1.712463 0.240202 8 8 0 2.457391 2.270045 0.997824 9 8 0 1.762263 1.800811 -1.085697 10 6 0 2.853245 2.605144 -1.570725 11 1 0 2.783452 2.562672 -2.656996 12 1 0 2.755895 3.633342 -1.217929 13 1 0 3.806207 2.196646 -1.230039 14 6 0 -1.601160 2.033585 0.254454 15 8 0 -2.760669 2.172289 0.609642 16 8 0 -0.984990 2.914289 -0.545084 17 6 0 -1.787475 4.038667 -0.945990 18 1 0 -1.144143 4.640037 -1.587600 19 1 0 -2.669601 3.701544 -1.493133 20 1 0 -2.106542 4.612939 -0.074296 21 1 0 -2.352270 0.321877 2.020516 22 6 0 -2.504659 -0.905567 0.292064 23 6 0 -3.784036 -1.372276 0.638083 24 6 0 -4.570766 -2.065906 -0.286079 25 6 0 -4.090918 -2.301988 -1.580822 26 6 0 -2.820134 -1.839222 -1.937078 27 6 0 -2.031849 -1.148118 -1.007508 28 1 0 -1.048858 -0.791942 -1.301383 29 1 0 -2.438329 -2.011450 -2.939190 30 1 0 -4.701462 -2.837847 -2.301410 31 1 0 -5.558240 -2.414862 0.001306 32 1 0 -4.169267 -1.181690 1.636757 33 1 0 -1.522195 -1.935018 2.711231 34 1 0 0.905514 -2.045331 2.853089 35 1 0 1.978534 0.159426 2.225535 36 6 0 2.265157 -1.142873 0.560245 37 6 0 1.736982 -2.077904 -0.346167 38 6 0 2.581281 -2.795172 -1.199660 39 6 0 3.967008 -2.593229 -1.155562 40 6 0 4.501796 -1.669495 -0.250907 41 6 0 3.655245 -0.950085 0.602096 42 1 0 4.073511 -0.227142 1.297159 43 1 0 5.575184 -1.511440 -0.202486 44 1 0 4.622111 -3.155264 -1.814505 45 1 0 2.157616 -3.513542 -1.895205 46 1 0 0.665122 -2.253852 -0.373093 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2709393 0.1770213 0.1337837 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2315.8254448070 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.54D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133847/Gau-95070.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999777 0.004355 0.005869 0.019826 Ang= 2.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.25540371 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001056687 0.000415988 0.000043561 2 6 0.001348638 -0.000437685 -0.000581049 3 6 0.000111747 -0.001135797 -0.000961042 4 6 -0.000609483 0.002211112 -0.001113999 5 6 -0.000643791 -0.000145847 -0.000834145 6 6 -0.002510136 0.006618266 0.001905644 7 6 0.007449021 -0.017338265 0.001172921 8 8 0.002494022 0.004402205 0.003321445 9 8 0.003669300 0.005917269 0.001733474 10 6 0.000794866 0.001155327 -0.000269028 11 1 0.000325642 0.000550892 0.000159089 12 1 0.000244711 -0.000808299 -0.000034445 13 1 -0.000839806 -0.000056874 0.000087000 14 6 -0.002854058 -0.005203561 0.004309851 15 8 -0.003934922 0.003120686 -0.003802741 16 8 -0.004590024 0.001789572 -0.005466871 17 6 -0.000795392 0.000538307 -0.000985403 18 1 -0.000308794 0.000139103 -0.000481828 19 1 0.000495006 0.000483785 0.000544126 20 1 0.000001092 -0.000850905 0.000487063 21 1 0.000571452 0.000351137 -0.000034127 22 6 0.002366596 0.001563031 0.001268060 23 6 0.000203243 0.002861694 -0.002779374 24 6 -0.002092452 0.000487764 -0.003823075 25 6 -0.002228422 -0.003818823 -0.000932720 26 6 -0.000101496 -0.003562081 0.002293533 27 6 0.001493450 0.000638287 0.003773610 28 1 0.000030629 -0.000329571 -0.000213492 29 1 0.000034297 0.000527044 -0.000318596 30 1 0.000311152 0.000388903 0.000071291 31 1 0.000295145 -0.000009951 0.000514446 32 1 0.000142883 -0.000378220 0.000086897 33 1 0.000188210 0.000028131 0.000816019 34 1 -0.000743434 0.000564427 0.000186305 35 1 -0.000582836 0.000850399 -0.000013334 36 6 -0.000408156 0.001196587 -0.000679608 37 6 -0.003077093 0.000164168 -0.002754041 38 6 -0.001170253 -0.003938051 -0.001412257 39 6 0.002089649 -0.003549620 0.001773127 40 6 0.003056147 0.000705191 0.002946917 41 6 0.001696506 0.003426989 0.000721800 42 1 -0.000145597 -0.000312375 0.000063375 43 1 -0.000408160 -0.000053411 -0.000424766 44 1 -0.000194838 0.000407260 -0.000270063 45 1 0.000038311 0.000598585 0.000221729 46 1 -0.000155884 -0.000172773 -0.000315280 ------------------------------------------------------------------- Cartesian Forces: Max 0.017338265 RMS 0.002505031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024737583 RMS 0.003720230 Search for a local minimum. Step number 10 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.91D-03 DEPred=-2.35D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 5.21D-01 DXNew= 1.6971D+00 1.5622D+00 Trust test= 1.24D+00 RLast= 5.21D-01 DXMaxT set to 1.56D+00 ITU= 1 1 1 1 -1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00343 0.00506 0.00690 0.00934 0.01118 Eigenvalues --- 0.01500 0.01506 0.01507 0.01623 0.01711 Eigenvalues --- 0.01826 0.01879 0.01958 0.02167 0.02173 Eigenvalues --- 0.02212 0.02284 0.02416 0.02797 0.02812 Eigenvalues --- 0.02825 0.02829 0.02839 0.02847 0.02849 Eigenvalues --- 0.02859 0.02861 0.02862 0.02862 0.02863 Eigenvalues --- 0.02865 0.02866 0.02869 0.02923 0.04396 Eigenvalues --- 0.05307 0.05748 0.06274 0.06502 0.06729 Eigenvalues --- 0.06890 0.10296 0.10309 0.10754 0.10767 Eigenvalues --- 0.15566 0.15975 0.15997 0.15998 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16006 0.16021 0.16210 0.16466 0.17449 Eigenvalues --- 0.20675 0.20874 0.21990 0.21999 0.22001 Eigenvalues --- 0.22005 0.22167 0.23475 0.23649 0.23792 Eigenvalues --- 0.24276 0.24941 0.24989 0.24997 0.25066 Eigenvalues --- 0.25578 0.26146 0.27026 0.27905 0.29332 Eigenvalues --- 0.30056 0.30771 0.31699 0.31851 0.31882 Eigenvalues --- 0.31932 0.31939 0.31951 0.31988 0.32036 Eigenvalues --- 0.32323 0.32805 0.33173 0.33203 0.33234 Eigenvalues --- 0.33245 0.33252 0.33254 0.33266 0.33282 Eigenvalues --- 0.33315 0.33584 0.33891 0.35798 0.37228 Eigenvalues --- 0.43361 0.44516 0.49405 0.50383 0.50402 Eigenvalues --- 0.50567 0.50611 0.50777 0.52149 0.53110 Eigenvalues --- 0.55668 0.56003 0.56476 0.56566 0.56746 Eigenvalues --- 0.56855 0.56920 0.57194 0.58077 0.95715 Eigenvalues --- 0.97924 2.85741 RFO step: Lambda=-2.12402301D-03 EMin= 3.43119961D-03 Quartic linear search produced a step of 0.77583. Iteration 1 RMS(Cart)= 0.12820237 RMS(Int)= 0.00356808 Iteration 2 RMS(Cart)= 0.00717771 RMS(Int)= 0.00015951 Iteration 3 RMS(Cart)= 0.00003562 RMS(Int)= 0.00015903 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83643 0.00173 0.00437 0.00117 0.00546 2.84189 R2 2.90897 -0.00219 0.00538 -0.00038 0.00503 2.91400 R3 2.07890 -0.00039 0.00637 -0.00279 0.00357 2.08248 R4 2.90968 -0.00180 -0.00248 -0.00749 -0.00996 2.89971 R5 2.51240 0.00347 0.00124 0.00038 0.00151 2.51391 R6 2.05384 0.00076 0.00061 0.00071 0.00131 2.05516 R7 2.84653 0.00137 0.00477 -0.00183 0.00288 2.84942 R8 2.05397 0.00081 0.00030 0.00099 0.00130 2.05527 R9 2.89156 -0.00334 -0.00234 -0.00884 -0.01108 2.88048 R10 2.07216 0.00000 0.00281 -0.00087 0.00194 2.07410 R11 2.90912 -0.00114 -0.00111 -0.00384 -0.00496 2.90416 R12 2.56292 -0.01760 -0.00137 -0.00748 -0.00875 2.55417 R13 2.86081 -0.00949 -0.02587 -0.01749 -0.04336 2.81745 R14 2.86716 -0.00738 -0.01775 -0.00907 -0.02682 2.84033 R15 2.30622 -0.00586 0.00223 -0.00353 -0.00130 2.30492 R16 2.51596 0.00537 0.00008 0.00223 0.00231 2.51827 R17 2.72045 -0.00015 -0.00212 -0.00263 -0.00476 2.71569 R18 2.05855 0.00050 0.00230 -0.00094 0.00136 2.05991 R19 2.06243 0.00080 0.00111 0.00090 0.00201 2.06444 R20 2.06238 0.00082 0.00114 0.00095 0.00210 2.06447 R21 2.30659 -0.00614 0.00339 -0.00399 -0.00060 2.30599 R22 2.53150 0.00503 0.00616 0.00230 0.00846 2.53996 R23 2.71814 -0.00052 -0.00401 -0.00396 -0.00797 2.71018 R24 2.05901 0.00049 0.00241 -0.00095 0.00145 2.06046 R25 2.06246 0.00085 0.00147 0.00113 0.00260 2.06506 R26 2.06270 0.00094 0.00114 0.00157 0.00271 2.06541 R27 2.65528 -0.00399 0.00124 -0.00604 -0.00480 2.65048 R28 2.65321 -0.00376 0.00313 -0.00502 -0.00188 2.65133 R29 2.64166 -0.00348 0.00293 -0.00413 -0.00120 2.64046 R30 2.05457 0.00036 0.00019 0.00042 0.00061 2.05518 R31 2.64720 -0.00398 0.00221 -0.00546 -0.00325 2.64395 R32 2.05230 0.00059 0.00023 0.00081 0.00104 2.05334 R33 2.64289 -0.00366 0.00314 -0.00433 -0.00120 2.64169 R34 2.05203 0.00049 0.00028 0.00053 0.00081 2.05284 R35 2.64772 -0.00393 0.00195 -0.00567 -0.00372 2.64400 R36 2.05248 0.00061 0.00029 0.00088 0.00117 2.05364 R37 2.05233 0.00018 -0.00059 0.00033 -0.00026 2.05207 R38 2.65561 -0.00349 0.00325 -0.00432 -0.00106 2.65455 R39 2.65321 -0.00383 0.00107 -0.00529 -0.00421 2.64900 R40 2.64276 -0.00366 0.00196 -0.00476 -0.00280 2.63995 R41 2.05326 -0.00035 -0.00043 -0.00145 -0.00188 2.05138 R42 2.64762 -0.00394 0.00329 -0.00519 -0.00191 2.64570 R43 2.05219 0.00063 0.00019 0.00095 0.00114 2.05332 R44 2.64405 -0.00392 0.00207 -0.00518 -0.00312 2.64093 R45 2.05211 0.00052 0.00016 0.00062 0.00078 2.05289 R46 2.64684 -0.00366 0.00336 -0.00472 -0.00136 2.64548 R47 2.05232 0.00059 0.00022 0.00085 0.00107 2.05339 R48 2.05338 0.00030 0.00125 -0.00004 0.00121 2.05459 A1 1.98965 -0.00465 -0.00103 -0.00651 -0.00799 1.98167 A2 1.89664 0.00038 -0.01250 -0.00284 -0.01546 1.88118 A3 1.93343 0.00381 0.00837 0.01380 0.02244 1.95587 A4 1.81841 0.00182 -0.00505 0.00959 0.00440 1.82281 A5 1.95543 0.00031 0.00096 -0.00404 -0.00293 1.95250 A6 1.86128 -0.00169 0.00854 -0.01096 -0.00234 1.85894 A7 2.15093 -0.00019 0.00095 0.00463 0.00503 2.15595 A8 2.02503 -0.00006 -0.00015 -0.00440 -0.00439 2.02063 A9 2.10711 0.00025 -0.00056 -0.00012 -0.00051 2.10660 A10 2.16004 -0.00059 0.00219 0.00002 0.00165 2.16169 A11 2.10081 0.00052 -0.00202 0.00257 0.00068 2.10149 A12 2.02233 0.00007 -0.00010 -0.00258 -0.00255 2.01978 A13 1.98872 -0.00428 -0.00156 -0.00524 -0.00686 1.98186 A14 1.88733 0.00120 0.00499 0.00665 0.01190 1.89924 A15 1.90964 0.00218 -0.01378 0.00272 -0.01122 1.89841 A16 1.86272 0.00094 -0.00106 -0.00592 -0.00701 1.85571 A17 1.95425 0.00144 0.00471 0.00797 0.01268 1.96693 A18 1.85453 -0.00136 0.00808 -0.00659 0.00151 1.85604 A19 2.12744 0.00511 0.00555 0.00745 0.01274 2.14019 A20 1.91195 0.01852 0.01590 0.00228 0.01801 1.92996 A21 2.24068 -0.02361 -0.01976 -0.00876 -0.02880 2.21188 A22 2.13486 0.00463 0.00024 0.00136 0.00113 2.13599 A23 1.85649 0.02009 0.00142 0.01206 0.01319 1.86968 A24 2.28928 -0.02474 -0.00305 -0.01382 -0.01703 2.27225 A25 2.11359 0.00394 -0.00004 -0.00792 -0.00822 2.10537 A26 2.01590 -0.01117 0.00129 0.00351 0.00454 2.02044 A27 2.15138 0.00718 -0.00278 0.00570 0.00266 2.15404 A28 2.00367 0.00300 0.00045 0.00342 0.00387 2.00755 A29 1.83966 -0.00053 0.00487 -0.00735 -0.00247 1.83718 A30 1.92822 -0.00021 -0.00147 0.00317 0.00169 1.92991 A31 1.92562 -0.00017 -0.00061 0.00129 0.00068 1.92631 A32 1.93196 0.00042 -0.00236 0.00185 -0.00050 1.93145 A33 1.93118 0.00033 -0.00321 0.00102 -0.00220 1.92899 A34 1.90668 0.00014 0.00271 -0.00010 0.00261 1.90929 A35 2.12520 0.00590 0.00818 0.00162 0.00955 2.13474 A36 2.02068 -0.01192 -0.00657 0.00094 -0.00589 2.01479 A37 2.13638 0.00606 -0.00157 -0.00090 -0.00274 2.13365 A38 2.00827 0.00176 0.00266 -0.00321 -0.00055 2.00772 A39 1.84020 -0.00034 0.00526 -0.00527 -0.00002 1.84019 A40 1.92751 -0.00013 -0.00022 0.00255 0.00233 1.92985 A41 1.93025 -0.00029 -0.00072 0.00172 0.00100 1.93125 A42 1.93104 0.00033 -0.00303 0.00121 -0.00182 1.92922 A43 1.93101 0.00034 -0.00269 0.00108 -0.00161 1.92940 A44 1.90350 0.00008 0.00140 -0.00129 0.00011 1.90361 A45 2.08178 0.00024 0.00372 0.00260 0.00629 2.08808 A46 2.13248 -0.00033 -0.00444 -0.00343 -0.00789 2.12458 A47 2.06824 0.00009 0.00056 0.00069 0.00123 2.06947 A48 2.11115 -0.00013 -0.00001 -0.00076 -0.00077 2.11038 A49 2.08356 0.00001 0.00037 0.00010 0.00047 2.08403 A50 2.08843 0.00012 -0.00034 0.00066 0.00032 2.08875 A51 2.09656 -0.00000 0.00004 0.00007 0.00011 2.09667 A52 2.09002 -0.00001 -0.00004 -0.00035 -0.00038 2.08964 A53 2.09657 0.00001 0.00000 0.00026 0.00027 2.09684 A54 2.08395 0.00011 -0.00039 0.00049 0.00010 2.08404 A55 2.09891 -0.00002 0.00008 0.00005 0.00014 2.09904 A56 2.10033 -0.00009 0.00031 -0.00055 -0.00023 2.10010 A57 2.10067 -0.00014 0.00052 -0.00086 -0.00034 2.10033 A58 2.09667 0.00000 -0.00035 -0.00002 -0.00037 2.09630 A59 2.08584 0.00014 -0.00017 0.00089 0.00071 2.08655 A60 2.10580 0.00008 -0.00068 0.00037 -0.00033 2.10547 A61 2.09279 -0.00032 0.00142 -0.00218 -0.00079 2.09200 A62 2.08457 0.00023 -0.00065 0.00181 0.00114 2.08571 A63 2.10101 0.00180 -0.00596 0.00698 0.00093 2.10194 A64 2.10758 -0.00148 0.00495 -0.00569 -0.00084 2.10674 A65 2.07454 -0.00032 0.00117 -0.00121 -0.00006 2.07448 A66 2.10365 0.00014 -0.00089 0.00079 -0.00009 2.10356 A67 2.08806 -0.00021 -0.00099 -0.00176 -0.00277 2.08528 A68 2.09138 0.00007 0.00198 0.00099 0.00294 2.09432 A69 2.09900 -0.00004 0.00024 -0.00023 0.00001 2.09901 A70 2.08821 0.00010 0.00073 0.00068 0.00141 2.08962 A71 2.09597 -0.00006 -0.00096 -0.00045 -0.00141 2.09455 A72 2.08696 0.00003 -0.00002 -0.00007 -0.00010 2.08686 A73 2.09782 -0.00000 -0.00006 0.00007 0.00001 2.09783 A74 2.09838 -0.00003 0.00006 0.00002 0.00008 2.09847 A75 2.09653 0.00001 0.00004 -0.00002 0.00003 2.09656 A76 2.09748 -0.00003 -0.00022 0.00002 -0.00021 2.09727 A77 2.08916 0.00002 0.00016 -0.00000 0.00015 2.08930 A78 2.10566 0.00017 -0.00056 0.00078 0.00021 2.10588 A79 2.08465 -0.00014 0.00075 -0.00052 0.00016 2.08481 A80 2.09282 -0.00003 -0.00007 -0.00018 -0.00033 2.09249 D1 0.11777 -0.00056 -0.03197 -0.03016 -0.06203 0.05575 D2 -3.04079 -0.00014 -0.02062 -0.02281 -0.04331 -3.08410 D3 2.13706 -0.00078 -0.04728 -0.02395 -0.07114 2.06592 D4 -1.02150 -0.00037 -0.03593 -0.01659 -0.05243 -1.07393 D5 -2.10682 -0.00042 -0.03951 -0.03105 -0.07062 -2.17744 D6 1.01780 -0.00001 -0.02816 -0.02370 -0.05191 0.96590 D7 -0.06212 -0.00021 0.01330 0.02457 0.03786 -0.02426 D8 3.01060 -0.00159 -0.01097 0.01850 0.00702 3.01762 D9 -2.12670 0.00060 0.03241 0.02530 0.05794 -2.06877 D10 0.94602 -0.00078 0.00814 0.01923 0.02710 0.97311 D11 2.15109 0.00141 0.02476 0.03466 0.05958 2.21067 D12 -1.05938 0.00003 0.00049 0.02859 0.02874 -1.03063 D13 0.90224 -0.00154 -0.07591 0.01111 -0.06484 0.83740 D14 -2.22795 -0.00166 -0.08641 0.00198 -0.08446 -2.31241 D15 -1.34097 0.00135 -0.08207 0.01184 -0.07022 -1.41119 D16 1.81203 0.00123 -0.09257 0.00271 -0.08984 1.72219 D17 2.96320 -0.00001 -0.08140 0.00871 -0.07266 2.89055 D18 -0.16699 -0.00013 -0.09190 -0.00042 -0.09228 -0.25927 D19 -0.02564 0.00065 0.02003 0.02395 0.04418 0.01854 D20 3.11665 0.00069 0.00874 0.01150 0.02028 3.13692 D21 3.13369 0.00022 0.00816 0.01630 0.02462 -3.12488 D22 -0.00721 0.00026 -0.00313 0.00385 0.00071 -0.00650 D23 -0.11611 0.00002 0.01038 -0.00923 0.00102 -0.11509 D24 -2.18393 0.00064 0.00925 -0.00314 0.00594 -2.17799 D25 2.08642 0.00044 0.00417 -0.00039 0.00370 2.09012 D26 3.02482 -0.00003 0.02118 0.00271 0.02391 3.04872 D27 0.95699 0.00060 0.02006 0.00880 0.02883 0.98582 D28 -1.05584 0.00040 0.01498 0.01155 0.02659 -1.02925 D29 0.16805 0.00000 -0.02793 0.00438 -0.02351 0.14454 D30 -2.89551 0.00082 -0.04498 -0.00719 -0.05308 -2.94860 D31 2.24989 -0.00040 -0.02336 0.00554 -0.01749 2.23240 D32 -0.81368 0.00041 -0.04041 -0.00603 -0.04706 -0.86074 D33 -2.01087 -0.00071 -0.01184 -0.00166 -0.01316 -2.02403 D34 1.20875 0.00010 -0.02888 -0.01323 -0.04273 1.16602 D35 1.48236 0.00183 0.02631 0.06195 0.08837 1.57073 D36 -1.61879 0.00189 0.03174 0.06627 0.09811 -1.52068 D37 -2.57874 -0.00102 0.01704 0.06317 0.08009 -2.49865 D38 0.60329 -0.00096 0.02247 0.06748 0.08983 0.69312 D39 -0.55135 0.00006 0.02291 0.05634 0.07926 -0.47210 D40 2.63068 0.00012 0.02834 0.06066 0.08899 2.71967 D41 -0.08118 0.00006 0.01561 -0.01348 0.00210 -0.07907 D42 -3.13495 -0.00060 0.04642 -0.00711 0.03915 -3.09580 D43 2.96657 0.00146 0.03878 0.00118 0.03934 3.00591 D44 -0.08720 0.00080 0.06959 0.00755 0.07638 -0.01082 D45 0.27622 -0.00054 0.00532 -0.04484 -0.03984 0.23638 D46 -2.91058 0.00035 0.00604 -0.00450 0.00133 -2.90925 D47 -2.78084 -0.00151 -0.01531 -0.05836 -0.07345 -2.85429 D48 0.31554 -0.00063 -0.01458 -0.01802 -0.03228 0.28326 D49 -1.05558 0.00047 -0.11224 -0.03746 -0.14971 -1.20529 D50 2.01523 0.00006 -0.14591 -0.01769 -0.16359 1.85164 D51 2.00868 0.00083 -0.13937 -0.04328 -0.18266 1.82603 D52 -1.20370 0.00041 -0.17304 -0.02350 -0.19654 -1.40023 D53 -3.06275 0.00032 0.02725 0.00093 0.02818 -3.03458 D54 0.00635 -0.00028 -0.00719 0.02057 0.01338 0.01973 D55 3.13008 0.00000 -0.00194 0.00200 0.00007 3.13014 D56 -1.06545 0.00008 -0.00267 0.00158 -0.00109 -1.06654 D57 1.04471 0.00001 -0.00063 0.00438 0.00375 1.04846 D58 -3.08905 -0.00045 0.00594 -0.02306 -0.01701 -3.10606 D59 0.00701 0.00043 0.00695 0.01764 0.02448 0.03150 D60 -3.13484 -0.00003 -0.00131 -0.00110 -0.00241 -3.13725 D61 -1.04834 0.00009 -0.00196 -0.00139 -0.00335 -1.05168 D62 1.06041 -0.00008 -0.00081 -0.00019 -0.00100 1.05941 D63 -3.09982 0.00019 -0.00064 0.00737 0.00678 -3.09304 D64 0.05198 0.00017 -0.00292 0.00698 0.00411 0.05609 D65 0.00283 0.00012 -0.00597 0.00311 -0.00287 -0.00004 D66 -3.12856 0.00011 -0.00825 0.00273 -0.00554 -3.13410 D67 3.10234 -0.00012 -0.00114 -0.00531 -0.00640 3.09595 D68 -0.04704 -0.00019 0.00666 -0.00691 -0.00021 -0.04725 D69 0.00089 -0.00007 0.00419 -0.00107 0.00312 0.00401 D70 3.13469 -0.00013 0.01199 -0.00267 0.00931 -3.13918 D71 -0.00394 -0.00008 0.00228 -0.00238 -0.00009 -0.00403 D72 -3.13793 -0.00002 0.00127 -0.00034 0.00093 -3.13700 D73 3.12742 -0.00007 0.00457 -0.00200 0.00259 3.13001 D74 -0.00657 -0.00001 0.00355 0.00004 0.00360 -0.00296 D75 0.00129 -0.00002 0.00327 -0.00045 0.00281 0.00410 D76 -3.13825 0.00008 0.00098 0.00318 0.00416 -3.13408 D77 3.13524 -0.00008 0.00429 -0.00250 0.00179 3.13704 D78 -0.00429 0.00002 0.00200 0.00113 0.00314 -0.00115 D79 0.00240 0.00007 -0.00503 0.00247 -0.00256 -0.00016 D80 -3.13638 0.00006 -0.00373 0.00161 -0.00211 -3.13849 D81 -3.14125 -0.00003 -0.00274 -0.00116 -0.00390 3.13803 D82 0.00316 -0.00004 -0.00144 -0.00202 -0.00346 -0.00031 D83 -0.00351 -0.00003 0.00127 -0.00171 -0.00044 -0.00395 D84 -3.13735 0.00004 -0.00651 -0.00010 -0.00659 3.13924 D85 3.13528 -0.00002 -0.00002 -0.00085 -0.00088 3.13440 D86 0.00144 0.00005 -0.00780 0.00076 -0.00703 -0.00559 D87 -3.14003 0.00001 -0.01360 -0.00371 -0.01728 3.12587 D88 -0.01344 0.00000 -0.00726 -0.00199 -0.00925 -0.02269 D89 -0.00963 0.00012 -0.00324 0.00522 0.00198 -0.00765 D90 3.11696 0.00011 0.00310 0.00694 0.01001 3.12698 D91 3.13828 0.00001 0.01598 0.00419 0.02020 -3.12470 D92 -0.01463 0.00013 0.02441 0.01183 0.03627 0.02164 D93 0.00792 -0.00012 0.00574 -0.00486 0.00087 0.00880 D94 3.13820 0.00000 0.01417 0.00278 0.01694 -3.12805 D95 0.00532 -0.00005 -0.00114 -0.00267 -0.00381 0.00151 D96 -3.14055 -0.00007 -0.00029 -0.00296 -0.00325 3.13939 D97 -3.12125 -0.00004 -0.00744 -0.00438 -0.01183 -3.13308 D98 0.01607 -0.00006 -0.00659 -0.00467 -0.01127 0.00480 D99 0.00086 -0.00001 0.00306 -0.00031 0.00274 0.00360 D100 3.13496 0.00005 -0.00030 0.00202 0.00171 3.13667 D101 -3.13644 0.00000 0.00220 -0.00002 0.00217 -3.13427 D102 -0.00234 0.00006 -0.00116 0.00231 0.00114 -0.00120 D103 -0.00257 0.00001 -0.00057 0.00068 0.00011 -0.00246 D104 3.13240 0.00004 -0.00511 0.00086 -0.00424 3.12816 D105 -3.13666 -0.00005 0.00279 -0.00165 0.00113 -3.13553 D106 -0.00169 -0.00002 -0.00175 -0.00147 -0.00322 -0.00491 D107 -0.00189 0.00005 -0.00387 0.00194 -0.00192 -0.00380 D108 -3.13211 -0.00007 -0.01235 -0.00573 -0.01806 3.13302 D109 -3.13689 0.00003 0.00064 0.00176 0.00241 -3.13448 D110 0.01608 -0.00009 -0.00783 -0.00591 -0.01374 0.00234 Item Value Threshold Converged? Maximum Force 0.024738 0.000450 NO RMS Force 0.003720 0.000300 NO Maximum Displacement 0.530504 0.001800 NO RMS Displacement 0.129198 0.001200 NO Predicted change in Energy=-1.914414D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025430 -0.000145 0.148848 2 6 0 0.049675 0.091553 1.649719 3 6 0 1.168261 0.067327 2.369360 4 6 0 2.549302 -0.031517 1.772238 5 6 0 2.546335 -0.262127 0.265501 6 6 0 1.419314 -0.204022 -0.478337 7 6 0 1.212219 -0.451286 -1.946364 8 8 0 0.692029 -1.483664 -2.335331 9 8 0 1.536244 0.557188 -2.754965 10 6 0 1.204461 0.357422 -4.138879 11 1 0 1.522909 1.268951 -4.644780 12 1 0 1.733502 -0.510556 -4.539115 13 1 0 0.128009 0.211261 -4.254575 14 6 0 3.913749 -0.613660 -0.213544 15 8 0 4.811732 -0.928227 0.550491 16 8 0 4.089153 -0.565274 -1.545262 17 6 0 5.394113 -0.949034 -1.999830 18 1 0 5.364302 -0.849248 -3.085195 19 1 0 6.157207 -0.292057 -1.575283 20 1 0 5.613263 -1.981335 -1.715398 21 1 0 3.065702 -0.892808 2.215137 22 6 0 3.354639 1.212192 2.180188 23 6 0 4.108277 1.193295 3.362935 24 6 0 4.803937 2.327670 3.789102 25 6 0 4.760426 3.503707 3.032417 26 6 0 4.012056 3.533136 1.852050 27 6 0 3.312611 2.397178 1.430177 28 1 0 2.733780 2.435834 0.512215 29 1 0 3.972645 4.439660 1.253997 30 1 0 5.306080 4.384793 3.358042 31 1 0 5.385310 2.290245 4.706306 32 1 0 4.155993 0.279798 3.951174 33 1 0 1.126962 0.141591 3.453639 34 1 0 -0.920181 0.179643 2.133833 35 1 0 -0.534240 -0.909447 -0.123804 36 6 0 -0.721284 1.179073 -0.488675 37 6 0 -0.444104 2.496779 -0.088571 38 6 0 -1.109314 3.572987 -0.680932 39 6 0 -2.063116 3.348910 -1.681022 40 6 0 -2.349143 2.040606 -2.080512 41 6 0 -1.682979 0.962737 -1.485347 42 1 0 -1.914217 -0.053992 -1.793392 43 1 0 -3.096641 1.854822 -2.846965 44 1 0 -2.583051 4.186325 -2.137695 45 1 0 -0.886288 4.586851 -0.360032 46 1 0 0.288903 2.675032 0.692028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503865 0.000000 3 C 2.498257 1.330302 0.000000 4 C 3.001052 2.505652 1.507846 0.000000 5 C 2.537165 2.876536 2.536504 1.524286 0.000000 6 C 1.542025 2.547920 2.871592 2.524227 1.351610 7 C 2.449879 3.818113 4.346995 3.973915 2.589979 8 O 2.969230 4.332960 4.976594 4.736066 3.419785 9 O 3.320438 4.672038 5.160822 4.676369 3.288582 10 C 4.461230 5.908645 6.514802 6.074634 4.645754 11 H 5.179953 6.570951 7.125155 6.627430 5.244279 12 H 5.015479 6.442008 6.955607 6.381864 4.879216 13 H 4.409688 5.906026 6.706665 6.499544 5.148153 14 C 3.953069 4.347429 3.830515 2.478697 1.490933 15 O 4.891967 4.992538 4.192171 2.723113 2.378431 16 O 4.438832 5.191985 4.925045 3.696193 2.398134 17 C 5.860031 6.554772 6.162844 4.812825 3.703161 18 H 6.299490 7.179817 6.942553 5.673409 4.417331 19 H 6.376247 6.917350 6.370161 4.928565 4.053119 20 H 6.214854 6.824543 6.374976 5.035202 4.035553 21 H 3.782810 3.222589 2.132118 1.097565 2.113902 22 C 4.084083 3.529874 2.475227 1.536815 2.548136 23 C 5.331444 4.541056 3.301316 2.541827 3.761916 24 C 6.442382 5.672757 4.510316 3.836258 4.921338 25 C 6.558363 5.978780 5.015177 4.356022 5.171027 26 C 5.592688 5.252228 4.512939 3.853930 4.366864 27 C 4.265503 4.001357 3.302803 2.568697 3.002591 28 H 3.660764 3.740854 3.392590 2.776601 2.715695 29 H 6.042659 5.869610 5.312806 4.720795 5.011815 30 H 7.577063 6.998577 6.061316 5.442279 6.226867 31 H 7.398961 6.530388 5.309066 4.694920 5.856205 32 H 5.621174 4.711048 3.387302 2.725093 4.058185 33 H 3.486417 2.101708 1.087603 2.209101 3.513094 34 H 2.206053 1.087542 2.104680 3.494661 3.962646 35 H 1.101999 2.118571 3.173085 3.724778 3.171833 36 C 1.534462 2.519883 3.602045 4.156200 3.650092 37 C 2.551755 3.008418 3.813579 4.337669 4.084073 38 C 3.839719 4.346904 5.175063 5.691746 5.382156 39 C 4.350473 5.115477 6.133203 6.680322 6.170542 40 C 3.843606 4.844353 6.005608 6.567507 5.896784 41 C 2.552723 3.686420 4.877510 5.432551 4.738445 42 H 2.745438 3.966494 5.181206 5.712901 4.917203 43 H 4.707773 5.764425 6.970981 7.534719 6.783222 44 H 5.436817 6.167893 7.166033 7.708360 7.202407 45 H 4.704330 5.012269 5.665409 6.138338 5.973842 46 H 2.742450 2.765641 3.222862 3.688044 3.728918 6 7 8 9 10 6 C 0.000000 7 C 1.503040 0.000000 8 O 2.369568 1.219712 0.000000 9 O 2.403361 1.332609 2.248081 0.000000 10 C 3.709575 2.336919 2.627731 1.437082 0.000000 11 H 4.420365 3.215150 3.687927 2.019452 1.090060 12 H 4.084433 2.645299 2.624551 2.088583 1.092455 13 H 4.012468 2.634828 2.621905 2.086054 1.092472 14 C 2.541678 3.213611 3.954537 3.671816 4.867391 15 O 3.618213 4.406615 5.060478 4.884805 6.054378 16 O 2.897736 2.906997 3.606675 3.039843 3.987439 17 C 4.320765 4.211751 4.744258 4.209760 4.882166 18 H 4.772311 4.323784 4.774402 4.091594 4.457643 19 H 4.864018 4.961448 5.644978 4.844188 5.614583 20 H 4.719997 4.665147 4.985032 4.913948 5.548025 21 H 3.231071 4.576945 5.166255 5.398485 6.738013 22 C 3.580349 4.938173 5.894662 5.300125 6.729376 23 C 4.892687 6.267412 7.162897 6.666984 8.087524 24 C 6.006344 7.315640 8.303175 7.525771 8.926981 25 C 6.102104 7.281483 8.380837 7.250593 8.600667 26 C 5.110711 6.175974 7.329736 6.017516 7.338868 27 C 3.740754 4.891464 6.008946 4.904738 6.294386 28 H 3.110925 4.085979 5.257350 3.954475 5.318956 29 H 5.575326 6.464024 7.663647 6.089451 7.308257 30 H 7.133161 8.263419 9.388437 8.138248 9.447054 31 H 6.987920 8.317974 9.265740 8.572594 9.972593 32 H 5.229155 6.631835 7.391142 7.205021 8.611999 33 H 3.957948 5.433120 6.028498 6.235943 7.595980 34 H 3.527587 4.646849 5.033809 5.484242 6.625151 35 H 2.107058 2.565493 2.593127 3.655261 4.555092 36 C 2.548572 2.919137 3.535217 3.258718 4.208039 37 C 3.304326 3.858223 4.709846 3.846225 4.868225 38 C 4.549813 4.815143 5.617080 4.516153 5.258404 39 C 5.118310 5.023914 5.601135 4.680007 5.066273 40 C 4.669752 4.348657 4.661988 4.213270 4.438252 41 C 3.464047 3.254868 3.513973 3.484221 3.967990 42 H 3.586685 3.155288 3.021618 3.633710 3.923866 43 H 5.499371 4.969455 5.075556 4.812062 4.733996 44 H 6.168268 5.995674 6.550876 5.524513 5.745474 45 H 5.318107 5.683573 6.576020 5.276604 6.044749 46 H 3.307044 4.193744 5.159667 4.233543 5.435736 11 12 13 14 15 11 H 0.000000 12 H 1.795037 0.000000 13 H 1.793520 1.783140 0.000000 14 C 5.375518 4.845066 5.598415 0.000000 15 O 6.529532 5.962720 6.806199 1.220277 0.000000 16 O 4.422330 3.809887 4.861486 1.344091 2.246338 17 C 5.186659 4.476639 5.844827 2.344093 2.616054 18 H 4.655682 3.925723 5.469085 3.225831 3.678285 19 H 5.773670 5.329278 6.616884 2.644025 2.594982 20 H 5.989711 5.018876 6.429845 2.648481 2.624070 21 H 7.356077 6.894983 7.190700 2.587586 2.412659 22 C 7.066728 7.123550 7.267680 3.062073 3.059481 23 C 8.415067 8.425263 8.650628 4.011749 3.592429 24 C 9.111333 9.318921 9.541709 5.046288 4.592333 25 C 8.626413 9.088711 9.241197 5.310916 5.079825 26 C 7.316501 7.898750 7.963137 4.633817 4.715644 27 C 6.432809 6.825024 6.872869 3.482575 3.752270 28 H 5.424244 5.932765 5.870354 3.349398 3.954271 29 H 7.130930 7.942200 7.937565 5.262432 5.478430 30 H 9.384350 9.954539 10.108547 6.299155 6.029503 31 H 10.168776 10.327536 10.595224 5.899414 5.287566 32 H 9.044444 8.864430 9.141316 4.266360 3.667965 33 H 8.186092 8.042219 7.772986 4.667421 4.811477 34 H 7.287309 7.214336 6.473906 5.431978 6.048899 35 H 5.423698 4.979632 4.331031 4.458716 5.388362 36 C 4.724160 5.028606 3.979945 4.977260 6.011227 37 C 5.112313 5.795979 4.786073 5.355495 6.305781 38 C 5.286707 6.296229 5.059950 6.555732 7.538973 39 C 5.096045 6.121967 4.611838 7.319725 8.398636 40 C 4.707834 5.405658 3.769527 7.053688 8.186225 41 C 4.511486 4.813359 3.393083 5.951964 7.064111 42 H 4.657728 4.588387 3.209123 6.064185 7.176104 43 H 4.991555 5.638143 3.883429 7.885041 9.046017 44 H 5.626318 6.816167 5.256630 8.303651 9.384444 45 H 5.930578 7.093066 5.944918 7.078639 7.982016 46 H 5.655206 6.292829 5.528556 4.977456 5.784418 16 17 18 19 20 16 O 0.000000 17 C 1.434163 0.000000 18 H 2.019416 1.090350 0.000000 19 H 2.086239 1.092782 1.794156 0.000000 20 H 2.087364 1.092966 1.794421 1.780216 0.000000 21 H 3.910925 4.815663 5.777455 4.928042 4.808749 22 C 4.192597 5.128635 6.001045 4.921454 5.520470 23 C 5.213763 5.916265 6.879532 5.548908 6.175171 24 C 6.110276 6.678086 7.593601 6.121351 7.037191 25 C 6.161359 6.749220 7.532467 6.131045 7.304435 26 C 5.323968 6.069342 6.738713 5.566003 6.760174 27 C 4.269939 5.224436 5.927673 4.935231 5.861657 28 H 3.882898 4.984483 5.536495 4.849628 5.724079 29 H 5.735747 6.453370 6.981250 5.930117 7.262102 30 H 7.072939 7.560705 8.301439 6.850916 8.146273 31 H 6.994006 7.447501 8.400259 6.835384 7.716000 32 H 5.561423 6.201405 7.228087 5.905388 6.272671 33 H 5.853481 7.009876 7.854499 7.126112 7.166077 34 H 6.259718 7.630950 8.233565 8.004340 7.884942 35 H 4.849202 6.218232 6.600474 6.874840 6.440024 36 C 5.224886 6.649098 6.920286 7.117484 7.184673 37 C 5.661143 7.043530 7.342563 7.318827 7.706606 38 C 6.700472 8.030114 8.200265 8.278934 8.781439 39 C 7.293126 8.613027 8.646547 8.991192 9.345561 40 C 6.966258 8.300750 8.298065 8.834849 8.928003 41 C 5.971258 7.348795 7.450301 7.940473 7.871191 42 H 6.030210 7.365827 7.434920 8.077879 7.770695 43 H 7.693304 8.981767 8.885736 9.584360 9.584309 44 H 8.212610 9.488206 9.455959 9.836885 10.266349 45 H 7.259765 8.531026 8.720526 8.653982 9.339286 46 H 5.472381 6.814919 7.242075 6.955668 7.471698 21 22 23 24 25 21 H 0.000000 22 C 2.125025 0.000000 23 C 2.599275 1.402575 0.000000 24 C 3.983755 2.435849 1.397271 0.000000 25 C 4.782194 2.820208 2.423333 1.399117 0.000000 26 C 4.540529 2.434473 2.786914 2.415035 1.397923 27 C 3.391332 1.403023 2.412047 2.791667 2.426467 28 H 3.753662 2.159838 3.399963 3.877529 3.405739 29 H 5.493775 3.414135 3.873616 3.402692 2.158561 30 H 5.846247 3.906516 3.408873 2.160953 1.086317 31 H 4.660294 3.415713 2.153778 1.086582 2.159832 32 H 2.361687 2.155903 1.087556 2.154037 3.406324 33 H 2.522416 2.780361 3.162680 4.290876 4.968230 34 H 4.128441 4.397999 5.274806 6.333992 6.642752 35 H 4.293076 4.993307 6.175098 7.367896 7.580972 36 C 5.093580 4.872071 6.177359 7.081434 6.917453 37 C 5.395841 4.607372 5.859704 6.527394 6.151552 38 C 6.764710 5.803985 7.017054 7.516552 6.946049 39 C 7.712134 6.987602 8.256771 8.838643 8.294648 40 C 7.508532 7.167493 8.488069 9.257500 8.878551 41 C 6.299730 6.235060 7.556299 8.471301 8.269473 42 H 6.447597 6.719629 8.025825 9.053736 8.971985 43 H 8.434976 8.203917 9.534743 10.328605 9.950851 44 H 8.755178 7.921221 9.164552 9.651378 9.006812 45 H 7.230242 5.985525 7.093828 7.395801 6.675874 46 H 4.770740 3.708539 4.890492 5.486170 5.114552 26 27 28 29 30 26 C 0.000000 27 C 1.399143 0.000000 28 H 2.152492 1.085907 0.000000 29 H 1.086741 2.153699 2.469887 0.000000 30 H 2.160516 3.411920 4.302779 2.491600 0.000000 31 H 3.402555 3.878213 4.964092 4.305119 2.492233 32 H 3.874435 3.398531 4.300886 4.961133 4.304125 33 H 4.731959 3.736192 4.061698 5.604439 5.956419 34 H 5.970954 4.830023 4.590368 6.546878 7.612379 35 H 6.656528 5.305364 4.719681 7.129046 8.617516 36 C 5.781446 4.630128 3.810341 5.975057 7.836007 37 C 4.969649 4.053323 3.234750 5.008487 6.964795 38 C 5.713670 5.039120 4.181637 5.506485 7.624279 39 C 7.030239 6.283614 5.352963 6.799594 8.987229 40 C 7.626109 6.671397 5.719663 7.539191 9.678612 41 C 7.083686 5.959348 5.066363 7.181858 9.166016 42 H 7.827992 6.612063 5.754906 8.008410 9.918306 43 H 8.685106 7.724416 6.753923 8.571702 10.747493 44 H 7.735642 7.119662 6.193136 7.385452 9.616700 45 H 5.476989 5.062635 4.300301 5.122108 7.225672 46 H 3.992977 3.124881 2.463123 4.123066 5.933211 31 32 33 34 35 31 H 0.000000 32 H 2.474539 0.000000 33 H 4.931472 3.072730 0.000000 34 H 7.129620 5.392615 2.436007 0.000000 35 H 8.283059 6.325981 4.081957 2.536137 0.000000 36 C 8.094011 6.656484 4.475960 2.813533 2.128388 37 C 7.550865 6.511177 4.534579 3.245743 3.407600 38 C 8.535098 7.747577 5.819800 4.412874 4.553385 39 C 9.869032 8.934114 6.843116 5.089565 4.784976 40 C 10.292958 9.044250 6.805614 4.823466 3.978114 41 C 9.489972 8.007232 5.741396 3.780683 2.584274 42 H 10.051101 8.364144 6.067813 4.057806 2.328876 43 H 11.365957 10.064596 7.776348 5.687843 4.650020 44 H 10.673811 9.886859 7.834990 6.088069 5.849810 45 H 8.383026 7.909602 6.193351 5.063991 5.512625 46 H 6.498912 5.595852 3.840203 3.125325 3.767179 36 37 38 39 40 36 C 0.000000 37 C 1.404728 0.000000 38 C 2.432766 1.397004 0.000000 39 C 2.816096 2.425537 1.400046 0.000000 40 C 2.434360 2.793760 2.417476 1.397520 0.000000 41 C 1.401790 2.416419 2.790982 2.424173 1.399928 42 H 2.155418 3.402070 3.878197 3.408011 2.158458 43 H 3.414746 3.880309 3.404887 2.158679 1.086609 44 H 3.902436 3.410069 2.161074 1.086345 2.159188 45 H 3.414195 2.153514 1.086572 2.159268 3.403433 46 H 2.156949 1.085545 2.155540 3.408441 3.879273 41 42 43 44 45 41 C 0.000000 42 H 1.087244 0.000000 43 H 2.155982 2.480265 0.000000 44 H 3.409869 4.306526 2.490531 0.000000 45 H 3.877533 4.964734 4.305169 2.489881 0.000000 46 H 3.400182 4.298677 4.965795 4.305747 2.478499 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.291181 -0.433580 1.493420 2 6 0 0.338646 -1.365569 2.190329 3 6 0 -0.984588 -1.240479 2.134572 4 6 0 -1.694496 -0.166343 1.349804 5 6 0 -0.753389 0.869939 0.746576 6 6 0 0.591098 0.732955 0.767529 7 6 0 1.668279 1.660058 0.278355 8 8 0 2.329385 2.315288 1.066587 9 8 0 1.905186 1.632062 -1.032729 10 6 0 3.027254 2.419219 -1.464647 11 1 0 3.081579 2.273643 -2.543576 12 1 0 2.871405 3.473672 -1.225274 13 1 0 3.944207 2.069870 -0.984389 14 6 0 -1.523073 2.033051 0.219663 15 8 0 -2.697708 2.216466 0.494740 16 8 0 -0.833667 2.869111 -0.575512 17 6 0 -1.569255 4.009096 -1.040450 18 1 0 -0.872714 4.568769 -1.665317 19 1 0 -2.438461 3.693766 -1.622877 20 1 0 -1.905797 4.620074 -0.199011 21 1 0 -2.364352 0.381308 2.025097 22 6 0 -2.593237 -0.834869 0.297597 23 6 0 -3.918324 -1.159809 0.622827 24 6 0 -4.741195 -1.819931 -0.293409 25 6 0 -4.250510 -2.163023 -1.557943 26 6 0 -2.931150 -1.843851 -1.892021 27 6 0 -2.107964 -1.187027 -0.970855 28 1 0 -1.084573 -0.947595 -1.243872 29 1 0 -2.539133 -2.102413 -2.872060 30 1 0 -4.890472 -2.670042 -2.274506 31 1 0 -5.766120 -2.058511 -0.022730 32 1 0 -4.310670 -0.886960 1.599760 33 1 0 -1.626743 -1.947038 2.655429 34 1 0 0.796729 -2.170229 2.760794 35 1 0 1.909538 0.053996 2.264333 36 6 0 2.258749 -1.183965 0.568592 37 6 0 1.777837 -2.147840 -0.333034 38 6 0 2.654673 -2.818721 -1.189011 39 6 0 4.025899 -2.538052 -1.155945 40 6 0 4.513252 -1.584892 -0.257592 41 6 0 3.633947 -0.914122 0.600712 42 1 0 4.018204 -0.179077 1.303673 43 1 0 5.577242 -1.368485 -0.215017 44 1 0 4.707358 -3.063687 -1.818868 45 1 0 2.268896 -3.563378 -1.879881 46 1 0 0.716499 -2.374563 -0.356812 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2810383 0.1734006 0.1330767 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2320.4067232518 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.54D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133847/Gau-95070.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 0.002469 0.005838 0.011866 Ang= 1.54 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.25764285 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000209747 -0.002233380 0.000920862 2 6 0.000622263 0.000005456 -0.001236756 3 6 0.000546097 -0.000678840 -0.000965136 4 6 -0.001948097 0.000378047 0.001344123 5 6 -0.004886331 0.003229543 -0.000611705 6 6 -0.006273610 0.007359274 0.006845957 7 6 0.007492696 -0.017898160 -0.004419987 8 8 0.000921741 0.003981882 0.001972685 9 8 0.003224335 0.005842989 0.003510278 10 6 0.000591240 0.001015629 -0.001502354 11 1 0.000072440 0.000096599 0.000084811 12 1 -0.000118683 -0.000303754 0.000200426 13 1 -0.000093492 -0.000248844 0.000137873 14 6 0.007404315 -0.002471407 0.000981889 15 8 -0.003677547 0.000395768 -0.002894168 16 8 -0.006020101 0.000542875 -0.003303507 17 6 0.001214855 -0.000203206 -0.001941485 18 1 -0.000146203 -0.000013655 -0.000099096 19 1 -0.000104158 -0.000028917 0.000349232 20 1 0.000040734 -0.000019591 0.000257426 21 1 -0.000175984 0.000630781 0.000823152 22 6 0.002040771 0.001582062 -0.000176890 23 6 0.000140069 0.001846977 -0.001401851 24 6 -0.001444749 0.000455145 -0.002405884 25 6 -0.001510654 -0.002653804 -0.000709501 26 6 0.000193793 -0.002287278 0.001132136 27 6 0.000986659 0.000466057 0.003246297 28 1 0.000043586 -0.000423004 -0.000625797 29 1 -0.000002172 0.000231310 -0.000066639 30 1 0.000052851 0.000219901 0.000069802 31 1 0.000126783 -0.000010395 0.000193678 32 1 0.000239145 -0.000208973 -0.000186814 33 1 -0.000103839 0.000022429 0.000266882 34 1 -0.000278372 0.000171727 0.000221891 35 1 0.000129002 0.000936959 -0.000680060 36 6 0.000548415 0.002597796 0.000320125 37 6 -0.002308104 -0.000753609 -0.003101383 38 6 -0.000910763 -0.002308467 -0.001068606 39 6 0.001606952 -0.002102764 0.001626889 40 6 0.001713811 -0.000035619 0.002192960 41 6 -0.000573021 0.002491793 0.000762367 42 1 0.000236169 -0.000047388 -0.000310864 43 1 -0.000123770 -0.000044083 -0.000200031 44 1 -0.000053418 0.000178761 -0.000146653 45 1 0.000082222 0.000201882 0.000105453 46 1 0.000272377 0.000093492 0.000487970 ------------------------------------------------------------------- Cartesian Forces: Max 0.017898160 RMS 0.002570155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022435994 RMS 0.003098403 Search for a local minimum. Step number 11 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -2.24D-03 DEPred=-1.91D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.28D-01 DXNew= 2.6273D+00 1.5851D+00 Trust test= 1.17D+00 RLast= 5.28D-01 DXMaxT set to 1.59D+00 ITU= 1 1 1 1 1 -1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00511 0.00743 0.00942 0.01116 Eigenvalues --- 0.01482 0.01505 0.01507 0.01545 0.01689 Eigenvalues --- 0.01824 0.01876 0.01956 0.02170 0.02173 Eigenvalues --- 0.02203 0.02238 0.02643 0.02802 0.02811 Eigenvalues --- 0.02827 0.02828 0.02839 0.02847 0.02849 Eigenvalues --- 0.02859 0.02861 0.02862 0.02862 0.02863 Eigenvalues --- 0.02865 0.02866 0.02869 0.02917 0.04379 Eigenvalues --- 0.05291 0.05700 0.06235 0.06455 0.06765 Eigenvalues --- 0.06921 0.10280 0.10314 0.10750 0.10781 Eigenvalues --- 0.15617 0.15972 0.15995 0.15996 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16009 0.16023 0.16194 0.16572 0.17676 Eigenvalues --- 0.20453 0.20824 0.21892 0.21997 0.22000 Eigenvalues --- 0.22005 0.22077 0.23469 0.23638 0.23857 Eigenvalues --- 0.24282 0.24931 0.24993 0.25011 0.25218 Eigenvalues --- 0.25428 0.26143 0.27017 0.28125 0.29363 Eigenvalues --- 0.30066 0.30778 0.31718 0.31855 0.31887 Eigenvalues --- 0.31932 0.31939 0.31951 0.31983 0.32036 Eigenvalues --- 0.32321 0.32803 0.33175 0.33203 0.33234 Eigenvalues --- 0.33245 0.33252 0.33254 0.33266 0.33283 Eigenvalues --- 0.33317 0.33585 0.33892 0.35666 0.37793 Eigenvalues --- 0.43366 0.44470 0.49922 0.50373 0.50393 Eigenvalues --- 0.50566 0.50606 0.50861 0.52201 0.53181 Eigenvalues --- 0.55590 0.55988 0.56477 0.56560 0.56746 Eigenvalues --- 0.56821 0.56902 0.57227 0.57985 0.95671 Eigenvalues --- 0.97921 1.93745 RFO step: Lambda=-1.82686757D-03 EMin= 3.64775044D-03 Quartic linear search produced a step of 0.29818. Iteration 1 RMS(Cart)= 0.07524592 RMS(Int)= 0.00114705 Iteration 2 RMS(Cart)= 0.00214221 RMS(Int)= 0.00011512 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00011511 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84189 0.00052 0.00163 0.00043 0.00202 2.84391 R2 2.91400 -0.00232 0.00150 -0.00188 -0.00035 2.91366 R3 2.08248 -0.00067 0.00107 -0.00017 0.00090 2.08337 R4 2.89971 -0.00031 -0.00297 -0.00436 -0.00733 2.89238 R5 2.51391 0.00238 0.00045 -0.00042 -0.00004 2.51387 R6 2.05516 0.00036 0.00039 0.00066 0.00105 2.05621 R7 2.84942 0.00039 0.00086 -0.00045 0.00037 2.84978 R8 2.05527 0.00027 0.00039 0.00013 0.00051 2.05579 R9 2.88048 -0.00097 -0.00330 -0.00017 -0.00342 2.87706 R10 2.07410 -0.00025 0.00058 0.00011 0.00069 2.07479 R11 2.90416 -0.00043 -0.00148 -0.00308 -0.00455 2.89961 R12 2.55417 -0.01197 -0.00261 0.00010 -0.00244 2.55173 R13 2.81745 0.00138 -0.01293 -0.00290 -0.01583 2.80163 R14 2.84033 -0.00041 -0.00800 -0.00208 -0.01008 2.83026 R15 2.30492 -0.00439 -0.00039 -0.00183 -0.00222 2.30270 R16 2.51827 0.00426 0.00069 0.00233 0.00302 2.52128 R17 2.71569 0.00086 -0.00142 -0.00057 -0.00199 2.71371 R18 2.05991 0.00006 0.00041 0.00030 0.00070 2.06062 R19 2.06444 0.00011 0.00060 0.00003 0.00063 2.06507 R20 2.06447 0.00011 0.00062 0.00007 0.00069 2.06516 R21 2.30599 -0.00462 -0.00018 -0.00152 -0.00170 2.30428 R22 2.53996 0.00405 0.00252 0.00460 0.00713 2.54709 R23 2.71018 0.00144 -0.00238 0.00009 -0.00229 2.70788 R24 2.06046 0.00010 0.00043 0.00048 0.00091 2.06137 R25 2.06506 0.00005 0.00078 0.00002 0.00079 2.06585 R26 2.06541 0.00009 0.00081 0.00007 0.00088 2.06628 R27 2.65048 -0.00253 -0.00143 -0.00323 -0.00466 2.64582 R28 2.65133 -0.00269 -0.00056 -0.00213 -0.00269 2.64864 R29 2.64046 -0.00240 -0.00036 -0.00105 -0.00141 2.63905 R30 2.05518 0.00008 0.00018 -0.00024 -0.00006 2.05513 R31 2.64395 -0.00268 -0.00097 -0.00243 -0.00340 2.64054 R32 2.05334 0.00023 0.00031 0.00016 0.00047 2.05381 R33 2.64169 -0.00250 -0.00036 -0.00104 -0.00140 2.64030 R34 2.05284 0.00023 0.00024 0.00016 0.00040 2.05324 R35 2.64400 -0.00271 -0.00111 -0.00298 -0.00409 2.63991 R36 2.05364 0.00023 0.00035 0.00018 0.00053 2.05418 R37 2.05207 0.00049 -0.00008 0.00096 0.00088 2.05295 R38 2.65455 -0.00285 -0.00032 -0.00237 -0.00268 2.65187 R39 2.64900 -0.00187 -0.00125 -0.00169 -0.00294 2.64606 R40 2.63995 -0.00238 -0.00084 -0.00164 -0.00248 2.63747 R41 2.05138 0.00055 -0.00056 0.00068 0.00012 2.05150 R42 2.64570 -0.00292 -0.00057 -0.00240 -0.00298 2.64273 R43 2.05332 0.00024 0.00034 0.00020 0.00053 2.05386 R44 2.64093 -0.00240 -0.00093 -0.00155 -0.00248 2.63845 R45 2.05289 0.00023 0.00023 0.00010 0.00033 2.05323 R46 2.64548 -0.00295 -0.00041 -0.00262 -0.00302 2.64246 R47 2.05339 0.00023 0.00032 0.00019 0.00051 2.05390 R48 2.05459 0.00008 0.00036 0.00050 0.00086 2.05546 A1 1.98167 -0.00351 -0.00238 -0.00460 -0.00716 1.97450 A2 1.88118 0.00086 -0.00461 -0.00082 -0.00556 1.87562 A3 1.95587 0.00106 0.00669 -0.00041 0.00650 1.96238 A4 1.82281 0.00079 0.00131 0.00005 0.00136 1.82416 A5 1.95250 0.00186 -0.00087 0.00920 0.00833 1.96083 A6 1.85894 -0.00096 -0.00070 -0.00386 -0.00453 1.85441 A7 2.15595 0.00021 0.00150 0.00354 0.00481 2.16076 A8 2.02063 -0.00002 -0.00131 -0.00252 -0.00375 2.01689 A9 2.10660 -0.00018 -0.00015 -0.00102 -0.00109 2.10551 A10 2.16169 -0.00021 0.00049 0.00111 0.00136 2.16305 A11 2.10149 0.00001 0.00020 -0.00054 -0.00027 2.10122 A12 2.01978 0.00020 -0.00076 -0.00061 -0.00130 2.01849 A13 1.98186 -0.00328 -0.00204 -0.00324 -0.00528 1.97658 A14 1.89924 0.00031 0.00355 0.00028 0.00394 1.90318 A15 1.89841 0.00269 -0.00335 0.00149 -0.00195 1.89646 A16 1.85571 0.00157 -0.00209 0.00403 0.00197 1.85769 A17 1.96693 -0.00027 0.00378 -0.00061 0.00314 1.97007 A18 1.85604 -0.00092 0.00045 -0.00182 -0.00137 1.85467 A19 2.14019 0.00294 0.00380 0.00182 0.00558 2.14577 A20 1.92996 0.01618 0.00537 0.00724 0.01258 1.94254 A21 2.21188 -0.01912 -0.00859 -0.00930 -0.01796 2.19392 A22 2.13599 0.00386 0.00034 0.00279 0.00283 2.13882 A23 1.86968 0.01853 0.00393 0.01462 0.01822 1.88790 A24 2.27225 -0.02244 -0.00508 -0.01997 -0.02516 2.24710 A25 2.10537 0.00523 -0.00245 -0.00339 -0.00598 2.09939 A26 2.02044 -0.01172 0.00135 -0.00280 -0.00159 2.01885 A27 2.15404 0.00648 0.00079 0.00415 0.00479 2.15883 A28 2.00755 0.00209 0.00115 0.00423 0.00538 2.01293 A29 1.83718 0.00001 -0.00074 0.00253 0.00179 1.83897 A30 1.92991 -0.00028 0.00051 -0.00051 -0.00001 1.92991 A31 1.92631 -0.00019 0.00020 0.00016 0.00036 1.92667 A32 1.93145 0.00031 -0.00015 0.00063 0.00048 1.93193 A33 1.92899 0.00027 -0.00065 -0.00030 -0.00096 1.92803 A34 1.90929 -0.00011 0.00078 -0.00232 -0.00155 1.90775 A35 2.13474 0.00526 0.00285 0.00251 0.00483 2.13958 A36 2.01479 -0.01071 -0.00176 -0.00161 -0.00388 2.01091 A37 2.13365 0.00544 -0.00082 -0.00114 -0.00247 2.13117 A38 2.00772 0.00242 -0.00016 0.00611 0.00595 2.01366 A39 1.84019 0.00000 -0.00000 0.00296 0.00295 1.84314 A40 1.92985 -0.00036 0.00070 -0.00072 -0.00003 1.92982 A41 1.93125 -0.00011 0.00030 0.00095 0.00125 1.93249 A42 1.92922 0.00034 -0.00054 0.00034 -0.00020 1.92902 A43 1.92940 0.00021 -0.00048 -0.00057 -0.00105 1.92835 A44 1.90361 -0.00008 0.00003 -0.00277 -0.00274 1.90088 A45 2.08808 0.00025 0.00188 0.00378 0.00565 2.09373 A46 2.12458 -0.00039 -0.00235 -0.00516 -0.00752 2.11706 A47 2.06947 0.00015 0.00037 0.00135 0.00171 2.07118 A48 2.11038 -0.00023 -0.00023 -0.00146 -0.00169 2.10869 A49 2.08403 0.00004 0.00014 0.00043 0.00057 2.08460 A50 2.08875 0.00019 0.00010 0.00102 0.00112 2.08987 A51 2.09667 -0.00001 0.00003 0.00028 0.00031 2.09698 A52 2.08964 0.00000 -0.00011 -0.00046 -0.00057 2.08907 A53 2.09684 0.00000 0.00008 0.00017 0.00025 2.09709 A54 2.08404 0.00020 0.00003 0.00071 0.00073 2.08477 A55 2.09904 -0.00006 0.00004 -0.00002 0.00002 2.09906 A56 2.10010 -0.00014 -0.00007 -0.00069 -0.00076 2.09934 A57 2.10033 -0.00022 -0.00010 -0.00127 -0.00137 2.09896 A58 2.09630 0.00005 -0.00011 0.00010 -0.00002 2.09628 A59 2.08655 0.00017 0.00021 0.00117 0.00138 2.08794 A60 2.10547 0.00012 -0.00010 0.00038 0.00029 2.10576 A61 2.09200 -0.00037 -0.00023 -0.00210 -0.00233 2.08967 A62 2.08571 0.00026 0.00034 0.00170 0.00204 2.08775 A63 2.10194 0.00128 0.00028 0.00478 0.00503 2.10697 A64 2.10674 -0.00094 -0.00025 -0.00379 -0.00406 2.10268 A65 2.07448 -0.00034 -0.00002 -0.00092 -0.00095 2.07353 A66 2.10356 0.00022 -0.00003 0.00073 0.00070 2.10426 A67 2.08528 -0.00010 -0.00083 -0.00082 -0.00165 2.08363 A68 2.09432 -0.00012 0.00088 0.00008 0.00095 2.09528 A69 2.09901 -0.00006 0.00000 -0.00036 -0.00036 2.09865 A70 2.08962 -0.00002 0.00042 0.00019 0.00061 2.09022 A71 2.09455 0.00008 -0.00042 0.00017 -0.00025 2.09430 A72 2.08686 0.00010 -0.00003 0.00007 0.00003 2.08689 A73 2.09783 -0.00005 0.00000 -0.00004 -0.00003 2.09780 A74 2.09847 -0.00005 0.00002 -0.00003 -0.00001 2.09846 A75 2.09656 -0.00006 0.00001 -0.00025 -0.00024 2.09632 A76 2.09727 0.00004 -0.00006 0.00021 0.00014 2.09741 A77 2.08930 0.00002 0.00004 0.00006 0.00010 2.08940 A78 2.10588 0.00014 0.00006 0.00071 0.00077 2.10664 A79 2.08481 -0.00004 0.00005 0.00012 0.00015 2.08496 A80 2.09249 -0.00010 -0.00010 -0.00084 -0.00096 2.09153 D1 0.05575 -0.00011 -0.01850 -0.01632 -0.03486 0.02088 D2 -3.08410 0.00007 -0.01291 -0.01592 -0.02881 -3.11291 D3 2.06592 -0.00056 -0.02121 -0.01934 -0.04063 2.02529 D4 -1.07393 -0.00038 -0.01563 -0.01895 -0.03458 -1.10850 D5 -2.17744 -0.00061 -0.02106 -0.02477 -0.04594 -2.22338 D6 0.96590 -0.00042 -0.01548 -0.02438 -0.03988 0.92602 D7 -0.02426 0.00023 0.01129 0.01613 0.02746 0.00320 D8 3.01762 -0.00155 0.00209 -0.00922 -0.00772 3.00990 D9 -2.06877 0.00050 0.01728 0.01944 0.03695 -2.03182 D10 0.97311 -0.00127 0.00808 -0.00591 0.00176 0.97488 D11 2.21067 0.00032 0.01777 0.01963 0.03758 2.24826 D12 -1.03063 -0.00146 0.00857 -0.00572 0.00240 -1.02823 D13 0.83740 -0.00104 -0.01933 0.01073 -0.00856 0.82884 D14 -2.31241 -0.00081 -0.02519 0.02026 -0.00488 -2.31729 D15 -1.41119 0.00131 -0.02094 0.00961 -0.01136 -1.42254 D16 1.72219 0.00153 -0.02679 0.01914 -0.00768 1.71450 D17 2.89055 -0.00001 -0.02166 0.00715 -0.01453 2.87602 D18 -0.25927 0.00021 -0.02752 0.01668 -0.01085 -0.27012 D19 0.01854 -0.00010 0.01317 0.00527 0.01858 0.03713 D20 3.13692 0.00005 0.00605 0.00313 0.00927 -3.13699 D21 -3.12488 -0.00030 0.00734 0.00486 0.01223 -3.11265 D22 -0.00650 -0.00014 0.00021 0.00272 0.00292 -0.00358 D23 -0.11509 0.00039 0.00030 0.00701 0.00736 -0.10773 D24 -2.17799 0.00024 0.00177 0.00377 0.00551 -2.17249 D25 2.09012 -0.00028 0.00110 0.00497 0.00606 2.09619 D26 3.04872 0.00024 0.00713 0.00905 0.01626 3.06498 D27 0.98582 0.00009 0.00860 0.00582 0.01440 1.00022 D28 -1.02925 -0.00043 0.00793 0.00702 0.01496 -1.01429 D29 0.14454 0.00006 -0.00701 -0.00690 -0.01398 0.13056 D30 -2.94860 0.00057 -0.01583 -0.00158 -0.01779 -2.96638 D31 2.23240 -0.00043 -0.00521 -0.00576 -0.01088 2.22152 D32 -0.86074 0.00008 -0.01403 -0.00043 -0.01468 -0.87542 D33 -2.02403 -0.00073 -0.00392 -0.00582 -0.00965 -2.03368 D34 1.16602 -0.00022 -0.01274 -0.00050 -0.01345 1.15256 D35 1.57073 0.00152 0.02635 0.04708 0.07349 1.64422 D36 -1.52068 0.00152 0.02925 0.04765 0.07696 -1.44372 D37 -2.49865 -0.00089 0.02388 0.04353 0.06736 -2.43129 D38 0.69312 -0.00090 0.02678 0.04411 0.07084 0.76396 D39 -0.47210 0.00030 0.02363 0.04696 0.07058 -0.40151 D40 2.71967 0.00030 0.02654 0.04754 0.07406 2.79373 D41 -0.07907 -0.00043 0.00063 -0.00513 -0.00455 -0.08362 D42 -3.09580 -0.00130 0.01167 0.02399 0.03518 -3.06062 D43 3.00591 0.00013 0.01173 -0.01080 0.00083 3.00674 D44 -0.01082 -0.00075 0.02278 0.01832 0.04055 0.02973 D45 0.23638 0.00055 -0.01188 -0.01403 -0.02593 0.21045 D46 -2.90925 -0.00106 0.00040 -0.08055 -0.08020 -2.98945 D47 -2.85429 0.00026 -0.02190 -0.00885 -0.03070 -2.88500 D48 0.28326 -0.00135 -0.00962 -0.07537 -0.08498 0.19829 D49 -1.20529 0.00085 -0.04464 0.04922 0.00443 -1.20086 D50 1.85164 0.00101 -0.04878 0.02365 -0.02519 1.82645 D51 1.82603 0.00125 -0.05446 0.02323 -0.03118 1.79485 D52 -1.40023 0.00142 -0.05860 -0.00234 -0.06080 -1.46103 D53 -3.03458 -0.00045 0.00840 -0.00151 0.00696 -3.02761 D54 0.01973 -0.00038 0.00399 -0.02829 -0.02438 -0.00465 D55 3.13014 0.00006 0.00002 0.00280 0.00282 3.13296 D56 -1.06654 0.00028 -0.00032 0.00476 0.00443 -1.06210 D57 1.04846 -0.00017 0.00112 0.00161 0.00273 1.05119 D58 -3.10606 0.00077 -0.00507 0.03138 0.02624 -3.07982 D59 0.03150 -0.00084 0.00730 -0.03508 -0.02772 0.00378 D60 -3.13725 -0.00002 -0.00072 -0.00093 -0.00164 -3.13889 D61 -1.05168 0.00020 -0.00100 0.00084 -0.00016 -1.05184 D62 1.05941 -0.00021 -0.00030 -0.00249 -0.00280 1.05661 D63 -3.09304 0.00013 0.00202 0.00397 0.00602 -3.08702 D64 0.05609 0.00020 0.00123 0.00427 0.00552 0.06161 D65 -0.00004 0.00013 -0.00085 0.00322 0.00236 0.00232 D66 -3.13410 0.00019 -0.00165 0.00352 0.00187 -3.13223 D67 3.09595 -0.00005 -0.00191 -0.00188 -0.00376 3.09218 D68 -0.04725 -0.00026 -0.00006 -0.00692 -0.00696 -0.05422 D69 0.00401 -0.00006 0.00093 -0.00138 -0.00045 0.00357 D70 -3.13918 -0.00027 0.00278 -0.00642 -0.00365 3.14036 D71 -0.00403 -0.00006 -0.00003 -0.00213 -0.00215 -0.00618 D72 -3.13700 -0.00003 0.00028 -0.00108 -0.00081 -3.13781 D73 3.13001 -0.00013 0.00077 -0.00244 -0.00166 3.12835 D74 -0.00296 -0.00010 0.00107 -0.00139 -0.00031 -0.00327 D75 0.00410 -0.00006 0.00084 -0.00084 -0.00001 0.00410 D76 -3.13408 0.00000 0.00124 0.00131 0.00255 -3.13153 D77 3.13704 -0.00010 0.00053 -0.00190 -0.00136 3.13568 D78 -0.00115 -0.00003 0.00094 0.00025 0.00119 0.00004 D79 -0.00016 0.00013 -0.00076 0.00267 0.00191 0.00175 D80 -3.13849 0.00008 -0.00063 0.00186 0.00123 -3.13726 D81 3.13803 0.00006 -0.00116 0.00052 -0.00065 3.13738 D82 -0.00031 0.00002 -0.00103 -0.00029 -0.00132 -0.00163 D83 -0.00395 -0.00006 -0.00013 -0.00156 -0.00168 -0.00563 D84 3.13924 0.00014 -0.00197 0.00347 0.00152 3.14076 D85 3.13440 -0.00002 -0.00026 -0.00075 -0.00101 3.13339 D86 -0.00559 0.00019 -0.00210 0.00428 0.00219 -0.00340 D87 3.12587 0.00024 -0.00515 0.00618 0.00103 3.12691 D88 -0.02269 0.00011 -0.00276 0.00424 0.00148 -0.02120 D89 -0.00765 0.00002 0.00059 -0.00316 -0.00257 -0.01022 D90 3.12698 -0.00011 0.00299 -0.00510 -0.00212 3.12486 D91 -3.12470 -0.00027 0.00602 -0.00562 0.00040 -3.12430 D92 0.02164 -0.00037 0.01081 -0.00373 0.00709 0.02873 D93 0.00880 -0.00004 0.00026 0.00378 0.00404 0.01283 D94 -3.12805 -0.00014 0.00505 0.00567 0.01072 -3.11732 D95 0.00151 0.00001 -0.00114 0.00017 -0.00096 0.00055 D96 3.13939 -0.00002 -0.00097 -0.00121 -0.00218 3.13721 D97 -3.13308 0.00014 -0.00353 0.00212 -0.00141 -3.13449 D98 0.00480 0.00011 -0.00336 0.00074 -0.00262 0.00218 D99 0.00360 -0.00001 0.00082 0.00226 0.00307 0.00667 D100 3.13667 0.00004 0.00051 0.00183 0.00234 3.13901 D101 -3.13427 0.00002 0.00065 0.00364 0.00429 -3.12998 D102 -0.00120 0.00007 0.00034 0.00321 0.00355 0.00236 D103 -0.00246 -0.00001 0.00003 -0.00165 -0.00162 -0.00408 D104 3.12816 0.00007 -0.00126 -0.00027 -0.00154 3.12663 D105 -3.13553 -0.00006 0.00034 -0.00121 -0.00088 -3.13641 D106 -0.00491 0.00002 -0.00096 0.00016 -0.00080 -0.00571 D107 -0.00380 0.00004 -0.00057 -0.00140 -0.00198 -0.00578 D108 3.13302 0.00013 -0.00539 -0.00330 -0.00868 3.12433 D109 -3.13448 -0.00004 0.00072 -0.00277 -0.00205 -3.13653 D110 0.00234 0.00005 -0.00410 -0.00467 -0.00876 -0.00642 Item Value Threshold Converged? Maximum Force 0.022436 0.000450 NO RMS Force 0.003098 0.000300 NO Maximum Displacement 0.289254 0.001800 NO RMS Displacement 0.074877 0.001200 NO Predicted change in Energy=-1.109229D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033747 0.046540 0.147493 2 6 0 0.059348 0.153851 1.648376 3 6 0 1.172978 0.109115 2.374653 4 6 0 2.556939 -0.008498 1.787280 5 6 0 2.553889 -0.221909 0.279841 6 6 0 1.432841 -0.151107 -0.469554 7 6 0 1.263523 -0.428385 -1.931599 8 8 0 0.763900 -1.475283 -2.304715 9 8 0 1.562375 0.582111 -2.749945 10 6 0 1.259726 0.360321 -4.136091 11 1 0 1.556002 1.277075 -4.646799 12 1 0 1.821973 -0.494497 -4.519950 13 1 0 0.190297 0.177980 -4.267874 14 6 0 3.906611 -0.569267 -0.217613 15 8 0 4.822818 -0.872023 0.527891 16 8 0 4.035890 -0.595719 -1.559000 17 6 0 5.319668 -1.007868 -2.044174 18 1 0 5.248524 -0.969063 -3.131991 19 1 0 6.100620 -0.331503 -1.686774 20 1 0 5.551091 -2.023526 -1.711800 21 1 0 3.058298 -0.882328 2.223757 22 6 0 3.377328 1.215688 2.214752 23 6 0 4.190347 1.149914 3.352723 24 6 0 4.894041 2.272136 3.795128 25 6 0 4.799696 3.479447 3.097998 26 6 0 3.992756 3.554218 1.959849 27 6 0 3.284622 2.431689 1.523936 28 1 0 2.659662 2.501747 0.638089 29 1 0 3.914712 4.486932 1.407063 30 1 0 5.353682 4.351229 3.435106 31 1 0 5.522676 2.199605 4.678732 32 1 0 4.278309 0.210317 3.893218 33 1 0 1.126607 0.187966 3.458676 34 1 0 -0.911038 0.266302 2.127607 35 1 0 -0.514139 -0.875123 -0.109037 36 6 0 -0.733844 1.197440 -0.507423 37 6 0 -0.496311 2.526673 -0.125333 38 6 0 -1.185512 3.574936 -0.736970 39 6 0 -2.123638 3.310799 -1.739903 40 6 0 -2.372493 1.990629 -2.120190 41 6 0 -1.683340 0.941377 -1.504187 42 1 0 -1.892331 -0.086370 -1.792548 43 1 0 -3.109608 1.773233 -2.888763 44 1 0 -2.661460 4.127292 -2.213839 45 1 0 -0.994269 4.599251 -0.428005 46 1 0 0.226459 2.734825 0.657497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504933 0.000000 3 C 2.502400 1.330282 0.000000 4 C 3.009722 2.506713 1.508041 0.000000 5 C 2.537853 2.869986 2.530757 1.522474 0.000000 6 C 1.541842 2.542659 2.867885 2.525319 1.350316 7 C 2.461814 3.821683 4.340612 3.959708 2.568685 8 O 2.976977 4.333290 4.957232 4.702220 3.384514 9 O 3.319441 4.667733 5.161091 4.682348 3.287727 10 C 4.466606 5.911311 6.516166 6.074957 4.638351 11 H 5.178485 6.567407 7.128227 6.637163 5.245427 12 H 5.027474 6.447903 6.951338 6.368479 4.862921 13 H 4.420096 5.917748 6.715175 6.503895 5.140835 14 C 3.938476 4.336617 3.827897 2.481063 1.482557 15 O 4.891182 4.999856 4.206483 2.732388 2.373229 16 O 4.397927 5.163526 4.915962 3.705363 2.391107 17 C 5.818603 6.531117 6.161877 4.828194 3.697068 18 H 6.243425 7.144256 6.935104 5.689160 4.411336 19 H 6.349362 6.917786 6.400859 4.973033 4.056955 20 H 6.179257 6.796396 6.357290 5.026813 4.024385 21 H 3.784386 3.224660 2.135454 1.097931 2.114093 22 C 4.101220 3.529486 2.471686 1.534406 2.547277 23 C 5.363606 4.578438 3.338323 2.541762 3.741992 24 C 6.471552 5.698239 4.532408 3.833379 4.904469 25 C 6.573021 5.969246 5.003544 4.348988 5.165820 26 C 5.591261 5.208763 4.471235 3.845035 4.376289 27 C 4.260483 3.950497 3.252247 2.559957 3.020484 28 H 3.628244 3.646221 3.309165 2.762701 2.749151 29 H 6.030381 5.804969 5.255342 4.711370 5.029479 30 H 7.592132 6.988588 6.049659 5.435469 6.221586 31 H 7.436138 6.573897 5.347784 4.693805 5.833324 32 H 5.663354 4.779345 3.458231 2.728730 4.027026 33 H 3.489739 2.101759 1.087875 2.208622 3.508578 34 H 2.204941 1.088098 2.104486 3.495454 3.957058 35 H 1.102474 2.115698 3.159716 3.711950 3.160808 36 C 1.530582 2.523034 3.623090 4.189176 3.666541 37 C 2.550776 3.014148 3.857595 4.405396 4.125844 38 C 3.836463 4.352399 5.220784 5.763573 5.425224 39 C 4.344187 5.119784 6.168308 6.735469 6.199891 40 C 3.835604 4.846616 6.026115 6.600312 5.909713 41 C 2.545028 3.687250 4.888416 5.451236 4.742372 42 H 2.737006 3.963170 5.176862 5.711150 4.907346 43 H 4.699043 5.766308 6.986657 7.559742 6.789392 44 H 5.430705 6.173146 7.204367 7.768229 7.234214 45 H 4.702679 5.018271 5.719542 6.224942 6.027774 46 H 2.743013 2.769692 3.277022 3.772713 3.781776 6 7 8 9 10 6 C 0.000000 7 C 1.497707 0.000000 8 O 2.359818 1.218538 0.000000 9 O 2.398868 1.334205 2.251369 0.000000 10 C 3.706078 2.341336 2.639929 1.436031 0.000000 11 H 4.416361 3.219697 3.699765 2.020166 1.090431 12 H 4.083509 2.648735 2.643620 2.087916 1.092788 13 H 4.009918 2.641529 2.629884 2.085672 1.092838 14 C 2.521481 3.153332 3.879883 3.637831 4.819190 15 O 3.606462 4.349079 4.986222 4.846567 5.997252 16 O 2.856647 2.802293 3.469242 2.987291 3.906724 17 C 4.280291 4.098876 4.587089 4.140459 4.767724 18 H 4.724093 4.196844 4.588300 4.017436 4.322729 19 H 4.827249 4.844257 5.492784 4.749810 5.469189 20 H 4.691386 4.579958 4.854824 4.876160 5.475009 21 H 3.229662 4.549095 5.111058 5.396302 6.725080 22 C 3.585340 4.935927 5.873408 5.323879 6.749007 23 C 4.889408 6.243508 7.116096 6.668673 8.080491 24 C 6.003293 7.298553 8.264944 7.536191 8.931266 25 C 6.102792 7.285089 8.368173 7.285139 8.636687 26 C 5.117089 6.201065 7.342200 6.076376 7.404790 27 C 3.751524 4.919917 6.023042 4.965192 6.358196 28 H 3.125635 4.139827 5.298186 4.045715 5.416485 29 H 5.585050 6.506598 7.697593 6.169428 7.403001 30 H 7.133751 8.268956 9.378694 8.175275 9.487404 31 H 6.982653 8.291151 9.215166 8.572369 9.962771 32 H 5.221216 6.589792 7.321659 7.186525 8.579285 33 H 3.954711 5.427126 6.009545 6.236362 7.597888 34 H 3.523244 4.657087 5.048170 5.477958 6.629854 35 H 2.108293 2.584838 2.610474 3.661944 4.570567 36 C 2.552359 2.942968 3.552034 3.268051 4.224017 37 C 3.318226 3.884840 4.727948 3.861101 4.884969 38 C 4.561873 4.842674 5.635845 4.534308 5.278916 39 C 5.123195 5.048872 5.618137 4.696021 5.088633 40 C 4.668211 4.371248 4.677986 4.226547 4.462597 41 C 3.460429 3.277641 3.531299 3.495089 3.990761 42 H 3.579284 3.177378 3.040881 3.646707 3.953124 43 H 5.494497 4.988744 5.089011 4.823429 4.758490 44 H 6.173372 6.019912 6.567358 5.540442 5.767219 45 H 5.334650 5.712753 6.596451 5.297665 6.066211 46 H 3.324787 4.217205 5.175766 4.246117 5.448338 11 12 13 14 15 11 H 0.000000 12 H 1.795912 0.000000 13 H 1.793529 1.782733 0.000000 14 C 5.343409 4.781360 5.547430 0.000000 15 O 6.485995 5.884582 6.749972 1.219375 0.000000 16 O 4.380833 3.698499 4.767095 1.347862 2.247380 17 C 5.114666 4.315888 5.715027 2.350623 2.623134 18 H 4.579792 3.727317 5.309576 3.233290 3.685835 19 H 5.657104 5.134226 6.469434 2.651159 2.613366 20 H 5.955579 4.912225 6.333897 2.655518 2.621556 21 H 7.356932 6.867059 7.175720 2.603446 2.447365 22 C 7.099428 7.120399 7.297839 3.063104 3.048520 23 C 8.423081 8.384049 8.661326 3.972832 3.530995 24 C 9.132293 9.286140 9.566750 5.015046 4.534936 25 C 8.680660 9.093525 9.295285 5.308763 5.053837 26 C 7.400740 7.943060 8.040039 4.663893 4.725581 27 C 6.511468 6.872442 6.942558 3.524996 3.777918 28 H 5.536056 6.023667 5.963734 3.423191 4.009204 29 H 7.246788 8.020205 8.040103 5.310818 5.505997 30 H 9.444045 9.961775 10.169192 6.296639 6.001339 31 H 10.176005 10.274684 10.609571 5.852565 5.210967 32 H 9.026672 8.792710 9.127777 4.200577 3.576782 33 H 8.189582 8.037895 7.783081 4.670859 4.834775 34 H 7.280146 7.227599 6.490217 5.422912 6.060692 35 H 5.432193 5.005841 4.347548 4.432647 5.374830 36 C 4.731191 5.049280 4.004289 4.973838 6.019223 37 C 5.120267 5.815030 4.811282 5.383222 6.345942 38 C 5.299322 6.317926 5.089150 6.585884 7.581250 39 C 5.111342 6.146282 4.643219 7.330496 8.419747 40 C 4.725038 5.433990 3.803437 7.042727 8.184107 41 C 4.525708 4.841877 3.425092 5.931683 7.053216 42 H 4.679394 4.626159 3.245683 6.028378 7.148072 43 H 5.010467 5.667792 3.916140 7.864456 9.032956 44 H 5.641809 6.839609 5.286647 8.317579 9.408754 45 H 5.944658 7.114879 5.974565 7.125761 8.042828 46 H 5.659352 6.307150 5.549598 5.022585 5.844028 16 17 18 19 20 16 O 0.000000 17 C 1.432951 0.000000 18 H 2.020932 1.090831 0.000000 19 H 2.085485 1.093202 1.794771 0.000000 20 H 2.087538 1.093430 1.794542 1.779200 0.000000 21 H 3.917535 4.831645 5.786937 4.985116 4.796348 22 C 4.237464 5.182214 6.071422 5.003201 5.534940 23 C 5.214990 5.920971 6.903718 5.589300 6.129579 24 C 6.134142 6.710964 7.656109 6.187570 7.015033 25 C 6.235223 6.844582 7.668340 6.253781 7.347208 26 C 5.441152 6.213335 6.925594 5.730600 6.857160 27 C 4.385669 5.357553 6.090950 5.086622 5.954477 28 H 4.039245 5.156313 5.741274 5.027175 5.861777 29 H 5.886048 6.639109 7.221492 6.129220 7.402101 30 H 7.151921 7.664437 8.452415 6.979939 8.195554 31 H 6.995260 7.451615 8.433445 6.874605 7.659931 32 H 5.516805 6.149880 7.189284 5.894972 6.166543 33 H 5.852790 7.020907 7.859122 7.175396 7.155457 34 H 6.229466 7.605851 8.193272 8.004388 7.857701 35 H 4.783640 6.147819 6.508099 6.822009 6.377671 36 C 5.203037 6.623443 6.882646 7.102002 7.164185 37 C 5.687317 7.071107 7.366362 7.357090 7.732545 38 C 6.732988 8.064009 8.232913 8.321665 8.813335 39 C 7.296121 8.610823 8.637354 8.994865 9.346511 40 C 6.933361 8.256277 8.237925 8.796237 8.891760 41 C 5.922436 7.289257 7.372262 7.889461 7.821172 42 H 5.954644 7.274985 7.318816 7.997409 7.691789 43 H 7.644497 8.916308 8.799870 9.523812 9.529340 44 H 8.221322 9.491947 9.454294 9.845440 10.272808 45 H 7.319109 8.597534 8.791480 8.731225 9.399523 46 H 5.524232 6.873686 7.300694 7.028779 7.523774 21 22 23 24 25 21 H 0.000000 22 C 2.122152 0.000000 23 C 2.585751 1.400109 0.000000 24 C 3.973638 2.431890 1.396527 0.000000 25 C 4.777222 2.815646 2.421346 1.397316 0.000000 26 C 4.541563 2.431553 2.785645 2.413358 1.397184 27 C 3.394654 1.401599 2.409927 2.788190 2.422998 28 H 3.758353 2.157513 3.397012 3.874542 3.403939 29 H 5.498126 3.412065 3.872629 3.401068 2.158120 30 H 5.841770 3.902161 3.407132 2.159517 1.086529 31 H 4.647405 3.412009 2.152963 1.086829 2.158567 32 H 2.338675 2.154016 1.087527 2.154030 3.404619 33 H 2.530214 2.769350 3.212954 4.318625 4.945252 34 H 4.133307 4.393064 5.320321 6.364192 6.624081 35 H 4.266648 4.991493 6.181970 7.375375 7.581833 36 C 5.115185 4.930751 6.257048 7.165194 6.987609 37 C 5.456625 4.711662 5.996425 6.670135 6.272586 38 C 6.829570 5.924376 7.176781 7.694034 7.109065 39 C 7.755345 7.091503 8.394681 8.997956 8.447857 40 C 7.524443 7.242423 8.586644 9.374046 8.993684 41 C 6.301317 6.286184 7.624517 8.550766 8.345757 42 H 6.424406 6.747082 8.062332 9.101622 9.023066 43 H 8.439960 8.272670 9.624657 10.439430 10.065266 44 H 8.803645 8.034725 9.316579 9.830304 9.181730 45 H 7.314564 6.127277 7.285058 7.610684 6.874350 46 H 4.853481 3.828942 5.048623 5.643149 5.236889 26 27 28 29 30 26 C 0.000000 27 C 1.396978 0.000000 28 H 2.152182 1.086374 0.000000 29 H 1.087023 2.152835 2.471323 0.000000 30 H 2.159567 3.408551 4.301353 2.490383 0.000000 31 H 3.401169 3.874982 4.961344 4.303629 2.490913 32 H 3.873129 3.396381 4.297271 4.960101 4.302725 33 H 4.668291 3.665316 3.957215 5.519398 5.933083 34 H 5.906415 4.759925 4.468308 6.451417 7.592293 35 H 6.649170 5.294543 4.694087 7.117929 8.620152 36 C 5.829458 4.668817 3.811731 6.007919 7.908723 37 C 5.055251 4.126083 3.247090 5.064384 7.087182 38 C 5.838469 5.138172 4.222307 5.607219 7.795506 39 C 7.152461 6.377676 5.402718 6.910019 9.152788 40 C 7.720617 6.743674 5.761243 7.629023 9.804465 41 C 7.144547 6.005930 5.087805 7.237716 9.248967 42 H 7.872015 6.643834 5.772953 8.054462 9.976240 43 H 8.782058 7.796900 6.801021 8.669450 10.874956 44 H 7.875702 7.225089 6.252217 7.515738 9.808324 45 H 5.627110 5.178543 4.345951 5.241964 7.435162 46 H 4.068479 3.192956 2.444417 4.151499 6.051140 31 32 33 34 35 31 H 0.000000 32 H 2.474419 0.000000 33 H 4.986045 3.181595 0.000000 34 H 7.185998 5.481773 2.435134 0.000000 35 H 8.295771 6.337490 4.068265 2.542235 0.000000 36 C 8.188075 6.742531 4.495581 2.800321 2.121909 37 C 7.708061 6.656670 4.576957 3.218232 3.401882 38 C 8.730472 7.912815 5.866933 4.384997 4.544015 39 C 10.044886 9.073586 6.880509 5.069221 4.772018 40 C 10.421261 9.141321 6.827667 4.811749 3.963679 41 C 9.578010 8.075127 5.752689 3.773871 2.571604 42 H 10.103736 8.395997 6.063382 4.056468 2.314251 43 H 11.487606 10.149842 7.794137 5.680539 4.634342 44 H 10.872146 10.039881 7.876875 6.067896 5.836551 45 H 8.620187 8.107761 6.250107 5.031155 5.504638 46 H 6.671334 5.767193 3.891447 3.090102 3.764012 36 37 38 39 40 36 C 0.000000 37 C 1.403309 0.000000 38 C 2.430882 1.395691 0.000000 39 C 2.813685 2.422784 1.398472 0.000000 40 C 2.432147 2.790494 2.415005 1.396208 0.000000 41 C 1.400232 2.413180 2.787847 2.421484 1.398328 42 H 2.154486 3.399482 3.875436 3.405442 2.156810 43 H 3.412708 3.877311 3.402719 2.157806 1.086879 44 H 3.900204 3.407595 2.159782 1.086521 2.158147 45 H 3.412689 2.152940 1.086855 2.157929 3.401161 46 H 2.154709 1.085609 2.154991 3.406204 3.876070 41 42 43 44 45 41 C 0.000000 42 H 1.087701 0.000000 43 H 2.154826 2.478220 0.000000 44 H 3.407400 4.303950 2.489569 0.000000 45 H 3.874665 4.962211 4.303065 2.488267 0.000000 46 H 3.396567 4.295479 4.962859 4.303906 2.478825 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.281522 -0.463702 1.462907 2 6 0 0.322057 -1.404273 2.140826 3 6 0 -1.000611 -1.267809 2.101096 4 6 0 -1.712176 -0.181258 1.334760 5 6 0 -0.765097 0.843032 0.725008 6 6 0 0.577540 0.699648 0.736062 7 6 0 1.626663 1.658958 0.264691 8 8 0 2.260831 2.319773 1.068426 9 8 0 1.894466 1.626429 -1.041956 10 6 0 2.999605 2.440967 -1.463125 11 1 0 3.078066 2.287198 -2.539804 12 1 0 2.809800 3.492937 -1.236145 13 1 0 3.918483 2.123704 -0.963823 14 6 0 -1.506089 2.011165 0.191745 15 8 0 -2.684002 2.209414 0.436881 16 8 0 -0.768057 2.879644 -0.527827 17 6 0 -1.462244 4.049609 -0.977977 18 1 0 -0.727022 4.630217 -1.536776 19 1 0 -2.302241 3.774195 -1.621128 20 1 0 -1.839981 4.626004 -0.129053 21 1 0 -2.367144 0.371207 2.021239 22 6 0 -2.632511 -0.835404 0.295782 23 6 0 -3.977758 -1.071795 0.603573 24 6 0 -4.815291 -1.724410 -0.303577 25 6 0 -4.318492 -2.145090 -1.539988 26 6 0 -2.977973 -1.911530 -1.857137 27 6 0 -2.141031 -1.264665 -0.944646 28 1 0 -1.100217 -1.089110 -1.201739 29 1 0 -2.581257 -2.230640 -2.817556 30 1 0 -4.970733 -2.644681 -2.251000 31 1 0 -5.857543 -1.895273 -0.047230 32 1 0 -4.374457 -0.736212 1.558941 33 1 0 -1.642988 -1.979157 2.615690 34 1 0 0.778538 -2.225281 2.689941 35 1 0 1.879148 0.023865 2.250670 36 6 0 2.277914 -1.195743 0.560688 37 6 0 1.839705 -2.171371 -0.347827 38 6 0 2.748942 -2.824459 -1.181324 39 6 0 4.110859 -2.512924 -1.119245 40 6 0 4.556681 -1.549690 -0.212151 41 6 0 3.644762 -0.898550 0.624354 42 1 0 3.998933 -0.160527 1.340579 43 1 0 5.614717 -1.309946 -0.145910 44 1 0 4.818303 -3.023549 -1.766788 45 1 0 2.395776 -3.580892 -1.877266 46 1 0 0.784048 -2.420375 -0.393991 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2828476 0.1720227 0.1315603 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2319.6991929418 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.53D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133847/Gau-95070.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 -0.000845 0.001799 0.000995 Ang= -0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.25908900 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001488802 -0.003715886 0.001682739 2 6 -0.000597969 0.000380702 -0.001330081 3 6 0.000990567 -0.000411893 -0.000618939 4 6 -0.001939747 -0.000085999 0.001614865 5 6 -0.006407832 0.006167391 0.000227596 6 6 -0.005700560 0.005563204 0.008430771 7 6 0.002316920 -0.013597123 -0.005587276 8 8 0.001635988 0.002454127 0.000052204 9 8 0.003631560 0.005091815 0.003802568 10 6 0.000069599 0.000345847 -0.001515776 11 1 0.000117960 -0.000136380 0.000266162 12 1 -0.000081731 -0.000130996 0.000149498 13 1 0.000009623 -0.000219117 0.000171487 14 6 0.009213089 -0.009422881 -0.002226879 15 8 -0.001842227 0.002459611 -0.001590681 16 8 -0.005529057 0.002590008 -0.001945788 17 6 0.001836547 -0.000510563 -0.001156781 18 1 -0.000330645 0.000129732 0.000277394 19 1 -0.000168134 -0.000029069 0.000143925 20 1 -0.000232886 0.000131680 0.000217250 21 1 -0.000485488 0.000365251 0.000644812 22 6 0.001294670 0.001300537 -0.000923499 23 6 0.000246316 0.001148907 -0.000275564 24 6 -0.000667836 0.000086690 -0.001115581 25 6 -0.000746442 -0.001314853 -0.000571620 26 6 0.000357391 -0.000980310 0.000501088 27 6 0.000477011 0.000370944 0.001802122 28 1 0.000098107 -0.000229012 -0.000420931 29 1 -0.000011150 0.000082204 0.000033424 30 1 -0.000059881 0.000141016 0.000123235 31 1 0.000065434 0.000039639 0.000068861 32 1 0.000191429 -0.000119995 -0.000187858 33 1 -0.000208237 0.000055997 0.000048994 34 1 0.000058756 -0.000142075 0.000266628 35 1 0.000582712 0.000766901 -0.000840989 36 6 0.000655241 0.002697798 0.000185828 37 6 -0.000970810 -0.000888863 -0.002122905 38 6 -0.000549772 -0.000951642 -0.000517509 39 6 0.000877104 -0.000965278 0.000951636 40 6 0.000769752 -0.000154769 0.001106192 41 6 -0.001415013 0.001066069 0.000167423 42 1 0.000613201 0.000205649 -0.000479892 43 1 -0.000047284 -0.000008414 -0.000040625 44 1 -0.000047805 0.000103913 -0.000064214 45 1 0.000164332 0.000028423 0.000012150 46 1 0.000278393 0.000241064 0.000584534 ------------------------------------------------------------------- Cartesian Forces: Max 0.013597123 RMS 0.002420099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016828508 RMS 0.002400290 Search for a local minimum. Step number 12 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.45D-03 DEPred=-1.11D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 2.6657D+00 8.2559D-01 Trust test= 1.30D+00 RLast= 2.75D-01 DXMaxT set to 1.59D+00 ITU= 1 1 1 1 1 1 -1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00345 0.00503 0.00739 0.00937 0.01130 Eigenvalues --- 0.01405 0.01505 0.01507 0.01563 0.01683 Eigenvalues --- 0.01823 0.01865 0.01956 0.02077 0.02172 Eigenvalues --- 0.02174 0.02212 0.02775 0.02811 0.02826 Eigenvalues --- 0.02828 0.02839 0.02846 0.02849 0.02858 Eigenvalues --- 0.02861 0.02862 0.02862 0.02863 0.02865 Eigenvalues --- 0.02866 0.02869 0.02909 0.03836 0.04539 Eigenvalues --- 0.05393 0.05752 0.06237 0.06543 0.06769 Eigenvalues --- 0.06917 0.10274 0.10296 0.10728 0.10771 Eigenvalues --- 0.15775 0.15966 0.15984 0.15994 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16019 0.16022 0.16227 0.16583 0.17699 Eigenvalues --- 0.20394 0.21009 0.21949 0.21997 0.22000 Eigenvalues --- 0.22006 0.22384 0.23458 0.23666 0.23879 Eigenvalues --- 0.24318 0.24726 0.24977 0.25006 0.25096 Eigenvalues --- 0.25391 0.26157 0.27436 0.28140 0.29725 Eigenvalues --- 0.30065 0.30446 0.31728 0.31844 0.31881 Eigenvalues --- 0.31932 0.31939 0.31951 0.31971 0.32036 Eigenvalues --- 0.32285 0.32806 0.33174 0.33204 0.33234 Eigenvalues --- 0.33245 0.33252 0.33255 0.33266 0.33284 Eigenvalues --- 0.33316 0.33586 0.33894 0.35307 0.39011 Eigenvalues --- 0.43367 0.44572 0.49209 0.50185 0.50373 Eigenvalues --- 0.50389 0.50548 0.50601 0.52060 0.53520 Eigenvalues --- 0.55650 0.55932 0.56479 0.56624 0.56748 Eigenvalues --- 0.56769 0.56885 0.57414 0.58423 0.92395 Eigenvalues --- 0.96549 0.98120 RFO step: Lambda=-2.49967835D-03 EMin= 3.45325522D-03 Quartic linear search produced a step of 0.58795. Iteration 1 RMS(Cart)= 0.09318366 RMS(Int)= 0.00187170 Iteration 2 RMS(Cart)= 0.00357903 RMS(Int)= 0.00015495 Iteration 3 RMS(Cart)= 0.00000583 RMS(Int)= 0.00015491 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84391 0.00011 0.00119 -0.00024 0.00092 2.84483 R2 2.91366 -0.00328 -0.00020 -0.01112 -0.01131 2.90235 R3 2.08337 -0.00074 0.00053 -0.00148 -0.00095 2.08242 R4 2.89238 0.00096 -0.00431 -0.00107 -0.00538 2.88700 R5 2.51387 0.00219 -0.00002 0.00082 0.00076 2.51463 R6 2.05621 0.00005 0.00062 0.00027 0.00089 2.05709 R7 2.84978 0.00031 0.00022 -0.00010 0.00009 2.84987 R8 2.05579 0.00006 0.00030 -0.00015 0.00015 2.05594 R9 2.87706 -0.00035 -0.00201 -0.00024 -0.00221 2.87485 R10 2.07479 -0.00026 0.00041 -0.00057 -0.00016 2.07463 R11 2.89961 0.00082 -0.00268 0.00083 -0.00184 2.89776 R12 2.55173 -0.00845 -0.00144 -0.00211 -0.00350 2.54822 R13 2.80163 0.00589 -0.00931 0.01167 0.00237 2.80399 R14 2.83026 0.00287 -0.00593 0.00877 0.00285 2.83310 R15 2.30270 -0.00280 -0.00130 -0.00372 -0.00503 2.29767 R16 2.52128 0.00282 0.00177 0.00096 0.00274 2.52402 R17 2.71371 0.00089 -0.00117 0.00112 -0.00004 2.71366 R18 2.06062 -0.00021 0.00041 -0.00091 -0.00050 2.06012 R19 2.06507 0.00001 0.00037 -0.00008 0.00029 2.06536 R20 2.06516 0.00001 0.00041 0.00003 0.00043 2.06560 R21 2.30428 -0.00297 -0.00100 -0.00319 -0.00419 2.30009 R22 2.54709 0.00198 0.00419 0.00299 0.00718 2.55427 R23 2.70788 0.00124 -0.00135 0.00146 0.00011 2.70800 R24 2.06137 -0.00025 0.00053 -0.00097 -0.00044 2.06093 R25 2.06585 -0.00009 0.00047 -0.00025 0.00021 2.06607 R26 2.06628 -0.00011 0.00052 -0.00039 0.00012 2.06641 R27 2.64582 -0.00081 -0.00274 -0.00210 -0.00484 2.64098 R28 2.64864 -0.00111 -0.00158 -0.00082 -0.00240 2.64624 R29 2.63905 -0.00124 -0.00083 -0.00026 -0.00109 2.63796 R30 2.05513 0.00003 -0.00003 -0.00064 -0.00067 2.05446 R31 2.64054 -0.00129 -0.00200 -0.00203 -0.00403 2.63651 R32 2.05381 0.00009 0.00027 -0.00008 0.00019 2.05400 R33 2.64030 -0.00135 -0.00082 -0.00042 -0.00124 2.63905 R34 2.05324 0.00012 0.00024 0.00000 0.00024 2.05348 R35 2.63991 -0.00116 -0.00241 -0.00231 -0.00471 2.63520 R36 2.05418 0.00005 0.00031 -0.00019 0.00012 2.05430 R37 2.05295 0.00027 0.00052 0.00052 0.00104 2.05399 R38 2.65187 -0.00161 -0.00158 -0.00208 -0.00366 2.64821 R39 2.64606 -0.00024 -0.00173 0.00038 -0.00135 2.64470 R40 2.63747 -0.00113 -0.00146 -0.00102 -0.00248 2.63500 R41 2.05150 0.00065 0.00007 0.00134 0.00142 2.05292 R42 2.64273 -0.00148 -0.00175 -0.00192 -0.00367 2.63906 R43 2.05386 0.00006 0.00031 -0.00018 0.00013 2.05399 R44 2.63845 -0.00105 -0.00146 -0.00071 -0.00216 2.63629 R45 2.05323 0.00013 0.00020 -0.00004 0.00015 2.05338 R46 2.64246 -0.00154 -0.00178 -0.00214 -0.00392 2.63854 R47 2.05390 0.00006 0.00030 -0.00019 0.00011 2.05402 R48 2.05546 -0.00019 0.00051 -0.00048 0.00003 2.05548 A1 1.97450 -0.00205 -0.00421 -0.00693 -0.01128 1.96323 A2 1.87562 0.00091 -0.00327 0.00967 0.00623 1.88185 A3 1.96238 0.00038 0.00382 -0.00233 0.00175 1.96412 A4 1.82416 0.00025 0.00080 -0.00226 -0.00142 1.82275 A5 1.96083 0.00085 0.00490 0.00250 0.00737 1.96821 A6 1.85441 -0.00022 -0.00266 0.00038 -0.00229 1.85211 A7 2.16076 -0.00028 0.00283 0.00292 0.00557 2.16633 A8 2.01689 0.00041 -0.00220 -0.00089 -0.00301 2.01388 A9 2.10551 -0.00013 -0.00064 -0.00199 -0.00255 2.10296 A10 2.16305 -0.00012 0.00080 0.00253 0.00316 2.16622 A11 2.10122 -0.00016 -0.00016 -0.00215 -0.00224 2.09899 A12 2.01849 0.00028 -0.00076 -0.00036 -0.00105 2.01743 A13 1.97658 -0.00243 -0.00310 -0.00666 -0.00974 1.96684 A14 1.90318 -0.00007 0.00232 -0.00299 -0.00056 1.90262 A15 1.89646 0.00254 -0.00115 0.00959 0.00832 1.90478 A16 1.85769 0.00135 0.00116 0.00610 0.00730 1.86499 A17 1.97007 -0.00081 0.00185 -0.00532 -0.00349 1.96658 A18 1.85467 -0.00050 -0.00081 -0.00059 -0.00141 1.85326 A19 2.14577 0.00175 0.00328 0.00059 0.00383 2.14959 A20 1.94254 0.01241 0.00739 0.01325 0.02067 1.96321 A21 2.19392 -0.01416 -0.01056 -0.01424 -0.02480 2.16912 A22 2.13882 0.00312 0.00166 0.00781 0.00919 2.14801 A23 1.88790 0.01372 0.01071 0.02184 0.03227 1.92018 A24 2.24710 -0.01683 -0.01479 -0.02971 -0.04449 2.20261 A25 2.09939 0.00634 -0.00352 0.00898 0.00535 2.10474 A26 2.01885 -0.01073 -0.00094 -0.01576 -0.01680 2.00205 A27 2.15883 0.00453 0.00282 0.00737 0.01007 2.16890 A28 2.01293 0.00022 0.00317 -0.00200 0.00116 2.01409 A29 1.83897 -0.00017 0.00105 0.00151 0.00256 1.84154 A30 1.92991 -0.00018 -0.00000 -0.00162 -0.00163 1.92828 A31 1.92667 -0.00017 0.00021 -0.00005 0.00016 1.92683 A32 1.93193 0.00020 0.00028 0.00129 0.00157 1.93350 A33 1.92803 0.00035 -0.00056 0.00177 0.00120 1.92923 A34 1.90775 -0.00004 -0.00091 -0.00271 -0.00363 1.90412 A35 2.13958 0.00422 0.00284 0.00786 0.00971 2.14929 A36 2.01091 -0.00877 -0.00228 -0.00694 -0.01021 2.00070 A37 2.13117 0.00464 -0.00145 0.00441 0.00197 2.13314 A38 2.01366 0.00042 0.00350 -0.00044 0.00306 2.01672 A39 1.84314 -0.00041 0.00173 -0.00015 0.00158 1.84472 A40 1.92982 -0.00012 -0.00002 0.00007 0.00005 1.92987 A41 1.93249 -0.00036 0.00073 -0.00193 -0.00120 1.93129 A42 1.92902 0.00033 -0.00012 0.00169 0.00157 1.93059 A43 1.92835 0.00040 -0.00062 0.00185 0.00123 1.92957 A44 1.90088 0.00016 -0.00161 -0.00145 -0.00306 1.89782 A45 2.09373 0.00003 0.00332 0.00449 0.00781 2.10154 A46 2.11706 0.00016 -0.00442 -0.00489 -0.00931 2.10775 A47 2.07118 -0.00019 0.00101 0.00052 0.00153 2.07271 A48 2.10869 -0.00000 -0.00099 -0.00109 -0.00209 2.10660 A49 2.08460 -0.00006 0.00034 -0.00013 0.00021 2.08481 A50 2.08987 0.00006 0.00066 0.00120 0.00186 2.09173 A51 2.09698 -0.00000 0.00018 0.00026 0.00044 2.09743 A52 2.08907 0.00005 -0.00034 -0.00013 -0.00047 2.08860 A53 2.09709 -0.00005 0.00015 -0.00013 0.00002 2.09710 A54 2.08477 0.00015 0.00043 0.00087 0.00129 2.08607 A55 2.09906 -0.00007 0.00001 -0.00018 -0.00017 2.09889 A56 2.09934 -0.00008 -0.00045 -0.00070 -0.00115 2.09819 A57 2.09896 -0.00009 -0.00080 -0.00146 -0.00226 2.09670 A58 2.09628 -0.00001 -0.00001 -0.00015 -0.00016 2.09613 A59 2.08794 0.00010 0.00081 0.00161 0.00242 2.09036 A60 2.10576 0.00013 0.00017 0.00089 0.00105 2.10681 A61 2.08967 -0.00022 -0.00137 -0.00298 -0.00437 2.08530 A62 2.08775 0.00009 0.00120 0.00206 0.00324 2.09099 A63 2.10697 0.00027 0.00296 0.00413 0.00708 2.11405 A64 2.10268 -0.00003 -0.00239 -0.00286 -0.00526 2.09742 A65 2.07353 -0.00024 -0.00056 -0.00126 -0.00182 2.07171 A66 2.10426 0.00020 0.00041 0.00113 0.00155 2.10581 A67 2.08363 0.00004 -0.00097 -0.00045 -0.00143 2.08220 A68 2.09528 -0.00023 0.00056 -0.00071 -0.00015 2.09512 A69 2.09865 -0.00002 -0.00021 -0.00048 -0.00069 2.09796 A70 2.09022 -0.00010 0.00036 -0.00030 0.00006 2.09028 A71 2.09430 0.00012 -0.00015 0.00077 0.00062 2.09492 A72 2.08689 0.00011 0.00002 0.00029 0.00030 2.08720 A73 2.09780 -0.00006 -0.00002 -0.00018 -0.00020 2.09760 A74 2.09846 -0.00005 -0.00000 -0.00009 -0.00009 2.09837 A75 2.09632 -0.00004 -0.00014 -0.00029 -0.00043 2.09589 A76 2.09741 0.00002 0.00008 0.00016 0.00025 2.09766 A77 2.08940 0.00002 0.00006 0.00016 0.00022 2.08962 A78 2.10664 -0.00001 0.00045 0.00063 0.00108 2.10772 A79 2.08496 -0.00002 0.00009 -0.00035 -0.00027 2.08469 A80 2.09153 0.00003 -0.00056 -0.00023 -0.00080 2.09073 D1 0.02088 -0.00007 -0.02050 -0.00782 -0.02839 -0.00751 D2 -3.11291 -0.00004 -0.01694 -0.01426 -0.03116 3.13911 D3 2.02529 -0.00032 -0.02389 -0.00839 -0.03244 1.99284 D4 -1.10850 -0.00029 -0.02033 -0.01483 -0.03521 -1.14372 D5 -2.22338 0.00019 -0.02701 -0.00324 -0.03038 -2.25375 D6 0.92602 0.00022 -0.02345 -0.00968 -0.03315 0.89287 D7 0.00320 0.00045 0.01614 0.01644 0.03265 0.03585 D8 3.00990 -0.00081 -0.00454 0.01361 0.00837 3.01827 D9 -2.03182 0.00024 0.02172 0.00972 0.03169 -2.00013 D10 0.97488 -0.00102 0.00104 0.00689 0.00741 0.98229 D11 2.24826 -0.00005 0.02210 0.00938 0.03171 2.27997 D12 -1.02823 -0.00131 0.00141 0.00655 0.00743 -1.02080 D13 0.82884 -0.00090 -0.00503 -0.01154 -0.01653 0.81231 D14 -2.31729 -0.00077 -0.00287 -0.00568 -0.00850 -2.32580 D15 -1.42254 0.00088 -0.00668 -0.00210 -0.00879 -1.43134 D16 1.71450 0.00100 -0.00452 0.00376 -0.00076 1.71374 D17 2.87602 0.00027 -0.00854 -0.00087 -0.00945 2.86656 D18 -0.27012 0.00039 -0.00638 0.00499 -0.00142 -0.27154 D19 0.03713 -0.00023 0.01092 -0.00388 0.00715 0.04428 D20 -3.13699 -0.00010 0.00545 -0.00312 0.00243 -3.13456 D21 -3.11265 -0.00025 0.00719 0.00288 0.01006 -3.10259 D22 -0.00358 -0.00013 0.00172 0.00364 0.00534 0.00176 D23 -0.10773 0.00038 0.00433 0.00833 0.01276 -0.09497 D24 -2.17249 0.00026 0.00324 0.00684 0.01004 -2.16244 D25 2.09619 -0.00048 0.00357 0.00394 0.00749 2.10367 D26 3.06498 0.00027 0.00956 0.00763 0.01730 3.08229 D27 1.00022 0.00015 0.00847 0.00614 0.01459 1.01482 D28 -1.01429 -0.00059 0.00880 0.00325 0.01203 -1.00225 D29 0.13056 0.00015 -0.00822 0.00036 -0.00804 0.12252 D30 -2.96638 0.00056 -0.01046 0.01002 -0.00065 -2.96703 D31 2.22152 -0.00047 -0.00640 -0.00319 -0.00963 2.21189 D32 -0.87542 -0.00006 -0.00863 0.00648 -0.00224 -0.87766 D33 -2.03368 -0.00069 -0.00567 -0.00300 -0.00873 -2.04241 D34 1.15256 -0.00028 -0.00791 0.00667 -0.00134 1.15122 D35 1.64422 0.00115 0.04321 0.06114 0.10440 1.74862 D36 -1.44372 0.00110 0.04525 0.05846 0.10377 -1.33995 D37 -2.43129 -0.00066 0.03961 0.05595 0.09552 -2.33577 D38 0.76396 -0.00071 0.04165 0.05328 0.09489 0.85885 D39 -0.40151 0.00023 0.04150 0.06013 0.10161 -0.29990 D40 2.79373 0.00018 0.04354 0.05746 0.10099 2.89472 D41 -0.08362 -0.00066 -0.00267 -0.01339 -0.01615 -0.09977 D42 -3.06062 -0.00211 0.02068 -0.01508 0.00488 -3.05575 D43 3.00674 -0.00036 0.00049 -0.02369 -0.02312 2.98361 D44 0.02973 -0.00181 0.02384 -0.02539 -0.00209 0.02764 D45 0.21045 -0.00109 -0.01524 -0.11228 -0.12750 0.08295 D46 -2.98945 0.00077 -0.04715 -0.01072 -0.05778 -3.04724 D47 -2.88500 -0.00119 -0.01805 -0.10278 -0.12092 -3.00591 D48 0.19829 0.00067 -0.04996 -0.00121 -0.05120 0.14708 D49 -1.20086 -0.00039 0.00260 0.00683 0.00925 -1.19161 D50 1.82645 0.00118 -0.01481 0.01275 -0.00217 1.82428 D51 1.79485 0.00052 -0.01833 0.00801 -0.01021 1.78463 D52 -1.46103 0.00209 -0.03575 0.01393 -0.02164 -1.48267 D53 -3.02761 -0.00119 0.00409 -0.02450 -0.02035 -3.04796 D54 -0.00465 0.00052 -0.01433 -0.01831 -0.03269 -0.03734 D55 3.13296 0.00011 0.00166 0.00426 0.00591 3.13887 D56 -1.06210 0.00015 0.00261 0.00582 0.00843 -1.05368 D57 1.05119 -0.00013 0.00160 0.00131 0.00291 1.05410 D58 -3.07982 -0.00090 0.01543 -0.04864 -0.03314 -3.11296 D59 0.00378 0.00094 -0.01630 0.05251 0.03614 0.03992 D60 -3.13889 -0.00001 -0.00097 -0.00036 -0.00133 -3.14022 D61 -1.05184 0.00007 -0.00010 0.00161 0.00151 -1.05033 D62 1.05661 -0.00004 -0.00164 -0.00145 -0.00309 1.05352 D63 -3.08702 0.00001 0.00354 0.00154 0.00509 -3.08193 D64 0.06161 0.00011 0.00325 0.00424 0.00749 0.06910 D65 0.00232 0.00007 0.00139 0.00397 0.00536 0.00769 D66 -3.13223 0.00017 0.00110 0.00667 0.00777 -3.12446 D67 3.09218 0.00001 -0.00221 0.00032 -0.00190 3.09029 D68 -0.05422 -0.00015 -0.00409 -0.00717 -0.01125 -0.06546 D69 0.00357 -0.00004 -0.00026 -0.00244 -0.00271 0.00086 D70 3.14036 -0.00021 -0.00214 -0.00994 -0.01206 3.12829 D71 -0.00618 -0.00001 -0.00127 -0.00155 -0.00281 -0.00900 D72 -3.13781 -0.00001 -0.00048 -0.00130 -0.00177 -3.13958 D73 3.12835 -0.00011 -0.00097 -0.00426 -0.00524 3.12312 D74 -0.00327 -0.00012 -0.00018 -0.00401 -0.00419 -0.00747 D75 0.00410 -0.00007 -0.00000 -0.00244 -0.00245 0.00165 D76 -3.13153 -0.00007 0.00150 -0.00108 0.00042 -3.13111 D77 3.13568 -0.00007 -0.00080 -0.00269 -0.00350 3.13218 D78 0.00004 -0.00006 0.00070 -0.00133 -0.00063 -0.00058 D79 0.00175 0.00010 0.00112 0.00395 0.00508 0.00683 D80 -3.13726 0.00005 0.00073 0.00240 0.00313 -3.13412 D81 3.13738 0.00009 -0.00038 0.00259 0.00221 3.13960 D82 -0.00163 0.00005 -0.00078 0.00104 0.00027 -0.00136 D83 -0.00563 -0.00004 -0.00099 -0.00150 -0.00250 -0.00813 D84 3.14076 0.00013 0.00089 0.00600 0.00691 -3.13552 D85 3.13339 0.00001 -0.00060 0.00004 -0.00056 3.13283 D86 -0.00340 0.00018 0.00129 0.00754 0.00884 0.00544 D87 3.12691 0.00022 0.00061 0.00733 0.00796 3.13487 D88 -0.02120 0.00006 0.00087 0.00188 0.00277 -0.01843 D89 -0.01022 0.00010 -0.00151 0.00157 0.00006 -0.01016 D90 3.12486 -0.00006 -0.00125 -0.00388 -0.00513 3.11972 D91 -3.12430 -0.00026 0.00024 -0.00722 -0.00695 -3.13125 D92 0.02873 -0.00050 0.00417 -0.01166 -0.00746 0.02127 D93 0.01283 -0.00014 0.00237 -0.00146 0.00091 0.01375 D94 -3.11732 -0.00038 0.00631 -0.00589 0.00040 -3.11692 D95 0.00055 0.00001 -0.00057 -0.00072 -0.00128 -0.00074 D96 3.13721 -0.00000 -0.00128 -0.00167 -0.00295 3.13426 D97 -3.13449 0.00016 -0.00083 0.00476 0.00395 -3.13054 D98 0.00218 0.00016 -0.00154 0.00382 0.00228 0.00446 D99 0.00667 -0.00007 0.00181 -0.00024 0.00156 0.00823 D100 3.13901 0.00001 0.00137 0.00202 0.00339 -3.14079 D101 -3.12998 -0.00006 0.00252 0.00071 0.00323 -3.12675 D102 0.00236 0.00002 0.00209 0.00297 0.00506 0.00742 D103 -0.00408 0.00003 -0.00095 0.00035 -0.00060 -0.00468 D104 3.12663 0.00013 -0.00090 0.00367 0.00277 3.12940 D105 -3.13641 -0.00005 -0.00052 -0.00191 -0.00243 -3.13884 D106 -0.00571 0.00005 -0.00047 0.00141 0.00094 -0.00476 D107 -0.00578 0.00007 -0.00116 0.00050 -0.00065 -0.00643 D108 3.12433 0.00031 -0.00511 0.00495 -0.00014 3.12419 D109 -3.13653 -0.00003 -0.00121 -0.00280 -0.00401 -3.14054 D110 -0.00642 0.00022 -0.00515 0.00165 -0.00350 -0.00992 Item Value Threshold Converged? Maximum Force 0.016829 0.000450 NO RMS Force 0.002400 0.000300 NO Maximum Displacement 0.392654 0.001800 NO RMS Displacement 0.093946 0.001200 NO Predicted change in Energy=-1.580529D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017401 0.079444 0.155924 2 6 0 0.044678 0.210012 1.655421 3 6 0 1.153315 0.155712 2.389378 4 6 0 2.540769 0.010762 1.816410 5 6 0 2.534466 -0.200217 0.309819 6 6 0 1.418598 -0.114293 -0.442381 7 6 0 1.314291 -0.409005 -1.908637 8 8 0 0.836812 -1.457749 -2.296588 9 8 0 1.637104 0.611505 -2.707588 10 6 0 1.427960 0.385687 -4.110222 11 1 0 1.736531 1.307773 -4.603181 12 1 0 2.029757 -0.458774 -4.455538 13 1 0 0.373391 0.178597 -4.309697 14 6 0 3.869892 -0.576830 -0.216003 15 8 0 4.833208 -0.781583 0.499235 16 8 0 3.941125 -0.663064 -1.563027 17 6 0 5.212631 -1.061303 -2.090469 18 1 0 5.090786 -1.076671 -3.174130 19 1 0 5.989193 -0.348418 -1.800499 20 1 0 5.490086 -2.052457 -1.721194 21 1 0 3.020261 -0.871883 2.259453 22 6 0 3.388413 1.215997 2.241045 23 6 0 4.287714 1.108553 3.305400 24 6 0 5.010330 2.219934 3.742818 25 6 0 4.849390 3.453769 3.111723 26 6 0 3.959390 3.568512 2.041667 27 6 0 3.231828 2.458342 1.614159 28 1 0 2.544811 2.552289 0.777149 29 1 0 3.831866 4.523751 1.538661 30 1 0 5.418423 4.317524 3.444813 31 1 0 5.706729 2.116949 4.570972 32 1 0 4.430017 0.145743 3.789846 33 1 0 1.099508 0.251219 3.471798 34 1 0 -0.925035 0.351861 2.129250 35 1 0 -0.518207 -0.851172 -0.091907 36 6 0 -0.761484 1.208917 -0.516090 37 6 0 -0.558950 2.546334 -0.149835 38 6 0 -1.269508 3.570146 -0.775307 39 6 0 -2.194164 3.272337 -1.778611 40 6 0 -2.409705 1.943421 -2.144293 41 6 0 -1.699880 0.919902 -1.513350 42 1 0 -1.883483 -0.115675 -1.790825 43 1 0 -3.135316 1.699725 -2.916002 44 1 0 -2.747150 4.070495 -2.266315 45 1 0 -1.106000 4.601916 -0.475106 46 1 0 0.152181 2.780133 0.637441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505418 0.000000 3 C 2.506877 1.330683 0.000000 4 C 3.021476 2.509200 1.508088 0.000000 5 C 2.537225 2.859716 2.521672 1.521305 0.000000 6 C 1.535857 2.528557 2.856945 2.525281 1.348462 7 C 2.486548 3.833746 4.337943 3.944164 2.540466 8 O 3.008191 4.362027 4.966056 4.687937 3.355112 9 O 3.332601 4.661851 5.140122 4.652317 3.250984 10 C 4.503717 5.931860 6.509464 6.041844 4.593953 11 H 5.207042 6.575526 7.110785 6.598499 5.200799 12 H 5.060122 6.460002 6.928103 6.310224 4.798980 13 H 4.480885 5.974251 6.744362 6.500376 5.114067 14 C 3.925648 4.330543 3.834634 2.498507 1.483809 15 O 4.904205 5.024942 4.241789 2.760080 2.378671 16 O 4.347610 5.128641 4.905484 3.719628 2.387565 17 C 5.773907 6.508123 6.166701 4.853028 3.698029 18 H 6.177791 7.102346 6.926404 5.708817 4.409178 19 H 6.298647 6.898730 6.418328 5.010257 4.050993 20 H 6.165943 6.795054 6.370274 5.046780 4.036272 21 H 3.787746 3.223266 2.135022 1.097844 2.118538 22 C 4.123494 3.540554 2.478279 1.533429 2.542542 23 C 5.404982 4.640383 3.401684 2.544416 3.709482 24 C 6.509750 5.749323 4.579233 3.832782 4.875706 25 C 6.593250 5.977293 5.005990 4.343025 5.153751 26 C 5.591860 5.172396 4.431948 3.836771 4.385547 27 C 4.256541 3.900591 3.197387 2.551296 3.042293 28 H 3.590082 3.536706 3.206107 2.745804 2.791916 29 H 6.017804 5.741495 5.194046 4.702248 5.050660 30 H 7.612434 6.996479 6.051923 5.429621 6.209298 31 H 7.484151 6.647982 5.416584 4.695416 5.795682 32 H 5.716727 4.877612 3.563451 2.735311 3.977862 33 H 3.492203 2.100855 1.087957 2.208022 3.501572 34 H 2.203727 1.088567 2.103730 3.496571 3.947565 35 H 1.101972 2.120402 3.156672 3.707012 3.147052 36 C 1.527735 2.522532 3.635579 4.216752 3.678460 37 C 2.551709 3.013589 3.885168 4.461334 4.162217 38 C 3.835144 4.350405 5.248206 5.822750 5.464737 39 C 4.339126 5.116916 6.187980 6.780976 6.227368 40 C 3.828349 4.844226 6.036985 6.627935 5.921375 41 C 2.538091 3.686264 4.894487 5.467810 4.744292 42 H 2.727868 3.962384 5.173962 5.709828 4.892660 43 H 4.690594 5.764505 6.994526 7.580651 6.794273 44 H 5.425724 6.170709 7.225969 7.817427 7.264360 45 H 4.702445 5.015181 5.751392 6.295131 6.076972 46 H 2.746588 2.766472 3.310459 3.842491 3.829505 6 7 8 9 10 6 C 0.000000 7 C 1.499214 0.000000 8 O 2.362506 1.215877 0.000000 9 O 2.388658 1.335653 2.256368 0.000000 10 C 3.701773 2.343380 2.652730 1.436008 0.000000 11 H 4.408584 3.222760 3.711869 2.021868 1.090169 12 H 4.074016 2.645954 2.661227 2.086864 1.092939 13 H 4.016762 2.644931 2.635335 2.085938 1.093066 14 C 2.504801 3.069897 3.782119 3.550419 4.696212 15 O 3.604369 4.280121 4.923922 4.737033 5.848532 16 O 2.814274 2.661625 3.287308 2.871072 3.728817 17 C 4.243549 3.956717 4.398573 3.995436 4.527352 18 H 4.676921 4.038461 4.360229 3.872404 4.053523 19 H 4.773849 4.676545 5.293746 4.548070 5.165131 20 H 4.687095 4.491474 4.726280 4.786975 5.305928 21 H 3.230971 4.527423 5.086079 5.365170 6.685032 22 C 3.584775 4.915534 5.852324 5.284076 6.698610 23 C 4.875760 6.191155 7.062358 6.590053 7.980737 24 C 5.988743 7.246445 8.210848 7.454759 8.824289 25 C 6.093690 7.254100 8.335084 7.229220 8.560128 26 C 5.117535 6.198555 7.337183 6.057419 7.374568 27 C 3.759734 4.930387 6.030407 4.963007 6.349675 28 H 3.141062 4.182928 5.333435 4.090717 5.461494 29 H 5.591049 6.523352 7.710889 6.176833 7.403527 30 H 7.123895 8.236711 9.343909 8.116957 9.405408 31 H 6.964209 8.225526 9.146471 8.473820 9.832001 32 H 5.200770 6.518297 7.247551 7.087591 8.454643 33 H 3.944137 5.425045 6.021948 6.213181 7.590322 34 H 3.510442 4.679533 5.095767 5.479687 6.668489 35 H 2.101674 2.618027 2.657937 3.691418 4.632951 36 C 2.551288 2.977532 3.582712 3.303451 4.288258 37 C 3.327945 3.916178 4.752829 3.886942 4.929592 38 C 4.572947 4.877919 5.659559 4.575550 5.342169 39 C 5.129018 5.087086 5.641704 4.756222 5.185455 40 C 4.667611 4.411075 4.704362 4.297437 4.584658 41 C 3.455639 3.317752 3.563916 3.557637 4.100307 42 H 3.566797 3.213359 3.075217 3.709956 4.073895 43 H 5.490683 5.025986 5.111860 4.899353 4.896565 44 H 6.180020 6.057157 6.588412 5.601876 5.865948 45 H 5.349514 5.746490 6.619053 5.332165 6.116504 46 H 3.338791 4.243066 5.199701 4.254076 5.468207 11 12 13 14 15 11 H 0.000000 12 H 1.796794 0.000000 13 H 1.794247 1.780747 0.000000 14 C 5.229750 4.623169 5.436407 0.000000 15 O 6.323723 5.702045 6.628555 1.217155 0.000000 16 O 4.241105 3.472993 4.580537 1.351659 2.250063 17 C 4.899951 4.010895 5.466312 2.356117 2.632256 18 H 4.356465 3.375456 5.011888 3.238972 3.694189 19 H 5.355664 4.768495 6.173416 2.655981 2.610117 20 H 5.803980 4.689386 6.152928 2.658591 2.641384 21 H 7.314001 6.800210 7.159830 2.633782 2.528497 22 C 7.041347 7.035270 7.285519 3.079470 3.018553 23 C 8.312272 8.233288 8.612575 3.926241 3.427060 24 C 9.011409 9.125367 9.513741 4.979433 4.422817 25 C 8.591562 8.973392 9.264923 5.317791 4.976300 26 C 7.362475 7.883919 8.043056 4.721117 4.697445 27 C 6.497310 6.840742 6.961320 3.601234 3.782141 28 H 5.581227 6.059108 6.018762 3.540279 4.053234 29 H 7.242593 8.000223 8.065030 5.394090 5.498151 30 H 9.348002 9.834207 10.134866 6.305095 5.917754 31 H 10.029073 10.081287 10.538880 5.791851 5.073812 32 H 8.890899 8.608893 9.058692 4.108854 3.442473 33 H 8.168683 8.013245 7.815637 4.686210 4.882963 34 H 7.302282 7.262737 6.570843 5.417933 6.090895 35 H 5.486025 5.068270 4.432281 4.398417 5.384415 36 C 4.791050 5.107980 4.091571 4.972784 6.024412 37 C 5.160965 5.854157 4.876464 5.419703 6.369592 38 C 5.367235 6.376632 5.166588 6.627493 7.602969 39 C 5.223798 6.239281 4.750786 7.350551 8.426554 40 C 4.862247 5.551685 3.943248 7.035858 8.177632 41 C 4.637501 4.946454 3.559149 5.911487 7.044629 42 H 4.800005 4.746773 3.394818 5.982812 7.127534 43 H 5.170599 5.805796 4.070288 7.845103 9.017656 44 H 5.761680 6.937277 5.390738 8.341861 9.415559 45 H 5.997696 7.161522 6.038083 7.186519 8.074999 46 H 5.669402 6.320936 5.593845 5.081234 5.883616 16 17 18 19 20 16 O 0.000000 17 C 1.433010 0.000000 18 H 2.021991 1.090598 0.000000 19 H 2.085661 1.093315 1.795648 0.000000 20 H 2.086795 1.093495 1.795167 1.777398 0.000000 21 H 3.937377 4.874852 5.818319 5.056854 4.831080 22 C 4.278705 5.222632 6.121971 5.054259 5.549699 23 C 5.192333 5.888901 6.885088 5.575661 6.058410 24 C 6.132443 6.695871 7.662784 6.187323 6.952619 25 C 6.294962 6.897871 7.752104 6.315513 7.354325 26 C 5.558811 6.330904 7.075473 5.850186 6.935232 27 C 4.510075 5.480488 6.235363 5.209688 6.047447 28 H 4.214809 5.329029 5.938346 5.188656 6.009996 29 H 6.044456 6.802200 7.426978 6.288249 7.524816 30 H 7.215755 7.720977 8.544888 7.043444 8.201794 31 H 6.962167 7.397311 8.400310 6.837650 7.551306 32 H 5.435663 6.053722 7.101259 5.824705 6.027221 33 H 5.853217 7.041258 7.865237 7.215657 7.179921 34 H 6.192131 7.581161 8.145959 7.983725 7.858781 35 H 4.699490 6.072965 6.404041 6.746725 6.340129 36 C 5.168647 6.581991 6.821887 7.046037 7.153388 37 C 5.705087 7.077589 7.361525 7.347276 7.759439 38 C 6.759531 8.074534 8.234112 8.312334 8.843103 39 C 7.292162 8.587101 8.598363 8.948614 9.349034 40 C 6.889461 8.193367 8.151005 8.712761 8.862999 41 C 5.859111 7.213949 7.270326 7.798266 7.782913 42 H 5.854705 7.165111 7.174780 7.876121 7.624007 43 H 7.582172 8.831365 8.685837 9.417851 9.481772 44 H 8.224002 9.472296 9.420758 9.801402 10.278120 45 H 7.374080 8.637509 8.827868 8.752386 9.452078 46 H 5.572589 6.914208 7.334360 7.057060 7.576959 21 22 23 24 25 21 H 0.000000 22 C 2.120169 0.000000 23 C 2.573435 1.397547 0.000000 24 C 3.964856 2.427720 1.395950 0.000000 25 C 4.773190 2.810722 2.419304 1.395181 0.000000 26 C 4.543842 2.429011 2.784999 2.411857 1.396527 27 C 3.398759 1.400330 2.407721 2.784079 2.418694 28 H 3.761414 2.154143 3.393249 3.870973 3.402056 29 H 5.503736 3.410458 3.872046 3.399214 2.157485 30 H 5.838339 3.897367 3.405207 2.157598 1.086655 31 H 4.636092 3.408058 2.152241 1.086929 2.156739 32 H 2.316264 2.151550 1.087172 2.154355 3.402758 33 H 2.533857 2.772118 3.305656 4.386778 4.944451 34 H 4.132779 4.400575 5.397097 6.428207 6.628052 35 H 4.248538 4.997752 6.203151 7.396048 7.589918 36 C 5.131759 4.982317 6.333107 7.243913 7.048567 37 C 5.504510 4.802893 6.123399 6.802659 6.380544 38 C 6.880662 6.027986 7.320814 7.853209 7.250066 39 C 7.789143 7.179926 8.517269 9.137749 8.576709 40 C 7.536806 7.306059 8.674766 9.475835 9.088527 41 C 6.302720 6.330394 7.688122 8.622315 8.408610 42 H 6.404943 6.769210 8.096536 9.143354 9.061318 43 H 8.443319 8.329956 9.703438 10.533853 10.157051 44 H 8.841533 8.130780 9.450207 9.985627 9.327973 45 H 7.380131 6.248334 7.455734 7.802193 7.046294 46 H 4.918743 3.935894 5.197578 5.792996 5.351601 26 27 28 29 30 26 C 0.000000 27 C 1.394485 0.000000 28 H 2.152382 1.086924 0.000000 29 H 1.087087 2.152129 2.474484 0.000000 30 H 2.158383 3.404270 4.300015 2.488596 0.000000 31 H 3.399649 3.870972 4.957856 4.301478 2.488751 32 H 3.872076 3.393727 4.292064 4.959090 4.301134 33 H 4.607455 3.587339 3.826873 5.427460 5.931997 34 H 5.849113 4.688506 4.325493 6.354649 7.595831 35 H 6.643389 5.284534 4.660567 7.104342 8.629448 36 C 5.864849 4.695270 3.795879 6.025693 7.971414 37 C 5.124737 4.182035 3.239239 5.102985 7.196360 38 C 5.939421 5.216098 4.242072 5.682237 7.943325 39 C 7.249033 6.450958 5.432151 6.991664 9.291289 40 C 7.792853 6.798382 5.783837 7.692818 9.907273 41 C 7.188924 6.039028 5.092001 7.273425 9.316515 42 H 7.899392 6.662273 5.772548 8.079292 10.019131 43 H 8.854700 7.851012 6.828622 8.738465 10.976307 44 H 7.986763 7.307893 6.290666 7.613589 9.967677 45 H 5.749804 5.270360 4.370073 5.333281 7.616741 46 H 4.133791 3.246806 2.407511 4.170429 6.162646 31 32 33 34 35 31 H 0.000000 32 H 2.475037 0.000000 33 H 5.090738 3.347322 0.000000 34 H 7.284080 5.610404 2.431324 0.000000 35 H 8.324783 6.367634 4.065989 2.558581 0.000000 36 C 8.278918 6.828111 4.503746 2.785519 2.117328 37 C 7.856788 6.795125 4.597202 3.184958 3.398244 38 C 8.908555 8.065466 5.887734 4.348847 4.536468 39 C 10.201776 9.201254 6.895087 5.040957 4.759950 40 C 10.535719 9.231871 6.835101 4.795882 3.949658 41 C 9.659697 8.142411 5.756337 3.767173 2.559992 42 H 10.152260 8.430451 6.060367 4.062536 2.300273 43 H 11.593559 10.228271 7.799737 5.670684 4.618642 44 H 11.046850 10.178040 7.893643 6.038985 5.824006 45 H 8.834661 8.288232 6.274623 4.987825 5.498047 46 H 6.838529 5.931067 3.914897 3.046703 3.764007 36 37 38 39 40 36 C 0.000000 37 C 1.401374 0.000000 38 C 2.429133 1.394381 0.000000 39 C 2.811447 2.419487 1.396531 0.000000 40 C 2.430468 2.786873 2.412552 1.395062 0.000000 41 C 1.399517 2.409601 2.784550 2.418394 1.396255 42 H 2.153689 3.396105 3.872147 3.402249 2.154467 43 H 3.411093 3.873770 3.400337 2.156974 1.086939 44 H 3.898050 3.404522 2.157981 1.086603 2.157128 45 H 3.410692 2.151856 1.086925 2.156619 3.399033 46 H 2.152705 1.086358 2.154339 3.403661 3.873163 41 42 43 44 45 41 C 0.000000 42 H 1.087715 0.000000 43 H 2.153145 2.475639 0.000000 44 H 3.404403 4.300701 2.488638 0.000000 45 H 3.871417 4.958958 4.301025 2.486807 0.000000 46 H 3.393596 4.292564 4.960028 4.301506 2.477837 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.294339 -0.492256 1.445592 2 6 0 0.341852 -1.457570 2.099213 3 6 0 -0.982623 -1.331598 2.074389 4 6 0 -1.714384 -0.235000 1.342045 5 6 0 -0.773452 0.796490 0.737857 6 6 0 0.567817 0.657517 0.732118 7 6 0 1.561101 1.672337 0.251317 8 8 0 2.182695 2.353540 1.043743 9 8 0 1.797337 1.643253 -1.062958 10 6 0 2.832946 2.525662 -1.522290 11 1 0 2.891118 2.370948 -2.599855 12 1 0 2.580402 3.563939 -1.292684 13 1 0 3.785028 2.275682 -1.047060 14 6 0 -1.492236 1.989841 0.227026 15 8 0 -2.690204 2.154899 0.365215 16 8 0 -0.711874 2.882570 -0.421859 17 6 0 -1.379391 4.060391 -0.891623 18 1 0 -0.611432 4.658292 -1.383717 19 1 0 -2.172693 3.797142 -1.596399 20 1 0 -1.820001 4.612807 -0.057099 21 1 0 -2.359875 0.299645 2.051100 22 6 0 -2.650003 -0.862721 0.301858 23 6 0 -4.014957 -0.999178 0.569098 24 6 0 -4.859876 -1.633486 -0.343285 25 6 0 -4.349701 -2.131050 -1.542737 26 6 0 -2.988549 -1.991476 -1.822147 27 6 0 -2.145907 -1.366216 -0.903673 28 1 0 -1.088401 -1.255387 -1.129067 29 1 0 -2.582336 -2.369494 -2.756947 30 1 0 -5.007925 -2.616396 -2.258279 31 1 0 -5.919190 -1.728725 -0.119233 32 1 0 -4.421199 -0.598159 1.494351 33 1 0 -1.612548 -2.064261 2.574439 34 1 0 0.807521 -2.293934 2.617504 35 1 0 1.873864 0.001388 2.242340 36 6 0 2.315169 -1.192564 0.550357 37 6 0 1.920892 -2.178383 -0.364276 38 6 0 2.859911 -2.805608 -1.182281 39 6 0 4.209363 -2.455830 -1.099015 40 6 0 4.613434 -1.482044 -0.185414 41 6 0 3.671594 -0.858620 0.635445 42 1 0 3.994091 -0.111702 1.357410 43 1 0 5.662769 -1.210416 -0.104484 44 1 0 4.940719 -2.944299 -1.737154 45 1 0 2.539097 -3.573193 -1.881778 46 1 0 0.873317 -2.459800 -0.423969 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2838385 0.1716722 0.1308785 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2321.1281439368 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.50D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133847/Gau-95070.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999987 -0.003021 -0.000260 -0.003994 Ang= -0.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.26076310 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003234096 -0.002485177 0.001912254 2 6 -0.002034658 0.000295908 -0.000835208 3 6 0.001286612 0.000211496 -0.000126841 4 6 -0.000605753 -0.000491404 0.000390108 5 6 -0.004962181 0.002139920 0.000491167 6 6 -0.003287222 0.002064250 0.005381905 7 6 -0.001889664 -0.007431582 -0.002574807 8 8 0.001025629 0.000306793 -0.001793892 9 8 0.002373826 0.004058726 0.002066995 10 6 -0.000495430 -0.000409381 -0.000781650 11 1 0.000177915 -0.000032737 0.000237199 12 1 0.000162592 0.000012562 -0.000008269 13 1 -0.000016784 -0.000011681 0.000085589 14 6 0.009467597 0.002276855 -0.003589388 15 8 -0.001629840 -0.002311446 0.000085663 16 8 -0.003921044 -0.000898901 0.000285921 17 6 0.001881009 -0.000417451 0.000052561 18 1 -0.000346057 0.000055290 0.000226169 19 1 -0.000278920 0.000186021 -0.000022856 20 1 -0.000262275 -0.000029554 -0.000091090 21 1 -0.000294968 -0.000246422 0.000405683 22 6 -0.000311119 0.001029820 -0.001152531 23 6 0.000374801 0.000491253 0.000650794 24 6 0.000152536 -0.000663780 0.000056967 25 6 -0.000026043 0.000265880 -0.000461333 26 6 0.000486599 0.000293047 0.000298989 27 6 -0.000248082 -0.000065675 -0.000066722 28 1 0.000078080 0.000190035 0.000008425 29 1 -0.000042445 0.000008293 0.000000685 30 1 -0.000064929 0.000096681 0.000177996 31 1 0.000053282 0.000059773 0.000032457 32 1 0.000080240 -0.000118057 0.000069359 33 1 -0.000243220 0.000133525 0.000002119 34 1 0.000327712 -0.000575877 0.000389486 35 1 0.000307827 0.000160654 -0.000498669 36 6 -0.000453190 0.001996827 -0.000601973 37 6 0.000622013 -0.000687213 -0.000128748 38 6 -0.000168060 0.000230766 0.000012698 39 6 -0.000014529 0.000114584 -0.000028539 40 6 0.000061668 -0.000046811 -0.000138146 41 6 -0.001247380 -0.000290986 -0.000161768 42 1 0.000640397 0.000173721 -0.000481690 43 1 -0.000107865 0.000009185 0.000066568 44 1 -0.000141557 0.000070448 0.000021634 45 1 0.000242499 -0.000001627 -0.000082355 46 1 0.000056288 0.000283450 0.000217083 ------------------------------------------------------------------- Cartesian Forces: Max 0.009467597 RMS 0.001589525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007356754 RMS 0.001124090 Search for a local minimum. Step number 13 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 DE= -1.67D-03 DEPred=-1.58D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.48D-01 DXNew= 2.6657D+00 1.0437D+00 Trust test= 1.06D+00 RLast= 3.48D-01 DXMaxT set to 1.59D+00 ITU= 1 1 1 1 1 1 1 -1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00348 0.00520 0.00746 0.00950 0.01138 Eigenvalues --- 0.01451 0.01505 0.01507 0.01675 0.01694 Eigenvalues --- 0.01814 0.01836 0.01953 0.02003 0.02172 Eigenvalues --- 0.02185 0.02211 0.02749 0.02817 0.02825 Eigenvalues --- 0.02834 0.02839 0.02848 0.02850 0.02859 Eigenvalues --- 0.02860 0.02862 0.02862 0.02864 0.02865 Eigenvalues --- 0.02867 0.02870 0.02923 0.04138 0.04726 Eigenvalues --- 0.05406 0.05778 0.06268 0.06498 0.06764 Eigenvalues --- 0.06912 0.10291 0.10310 0.10716 0.10753 Eigenvalues --- 0.15611 0.15969 0.15990 0.15994 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16012 Eigenvalues --- 0.16020 0.16021 0.16174 0.16463 0.17644 Eigenvalues --- 0.20509 0.21207 0.21965 0.21997 0.22000 Eigenvalues --- 0.22006 0.22615 0.23374 0.23571 0.23865 Eigenvalues --- 0.24154 0.24559 0.24987 0.25012 0.25220 Eigenvalues --- 0.25938 0.26156 0.27929 0.28116 0.29579 Eigenvalues --- 0.30068 0.30820 0.31734 0.31856 0.31872 Eigenvalues --- 0.31932 0.31940 0.31951 0.31962 0.32037 Eigenvalues --- 0.32266 0.32806 0.33176 0.33205 0.33234 Eigenvalues --- 0.33245 0.33252 0.33255 0.33266 0.33283 Eigenvalues --- 0.33317 0.33591 0.33898 0.35003 0.39552 Eigenvalues --- 0.43366 0.44659 0.46638 0.50281 0.50360 Eigenvalues --- 0.50387 0.50527 0.50600 0.52212 0.53794 Eigenvalues --- 0.55746 0.55896 0.56478 0.56632 0.56748 Eigenvalues --- 0.56783 0.56880 0.57422 0.59288 0.69899 Eigenvalues --- 0.95902 0.97946 RFO step: Lambda=-1.54016499D-03 EMin= 3.47844008D-03 Quartic linear search produced a step of 0.13298. Iteration 1 RMS(Cart)= 0.09375084 RMS(Int)= 0.00153473 Iteration 2 RMS(Cart)= 0.00311492 RMS(Int)= 0.00015857 Iteration 3 RMS(Cart)= 0.00000425 RMS(Int)= 0.00015856 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84483 -0.00013 0.00012 -0.00080 -0.00069 2.84414 R2 2.90235 -0.00257 -0.00150 -0.01512 -0.01661 2.88573 R3 2.08242 -0.00017 -0.00013 -0.00106 -0.00118 2.08124 R4 2.88700 0.00220 -0.00072 0.00446 0.00375 2.89075 R5 2.51463 0.00135 0.00010 0.00243 0.00251 2.51714 R6 2.05709 -0.00020 0.00012 0.00035 0.00047 2.05756 R7 2.84987 0.00019 0.00001 0.00064 0.00064 2.85052 R8 2.05594 0.00003 0.00002 0.00078 0.00080 2.05674 R9 2.87485 0.00007 -0.00029 -0.00185 -0.00213 2.87272 R10 2.07463 0.00023 -0.00002 0.00044 0.00042 2.07504 R11 2.89776 0.00144 -0.00025 0.00338 0.00313 2.90089 R12 2.54822 -0.00222 -0.00047 -0.00474 -0.00518 2.54304 R13 2.80399 0.00579 0.00031 0.01630 0.01662 2.82061 R14 2.83310 0.00330 0.00038 0.01127 0.01165 2.84475 R15 2.29767 -0.00009 -0.00067 -0.00378 -0.00445 2.29323 R16 2.52402 0.00233 0.00036 0.00365 0.00401 2.52803 R17 2.71366 0.00055 -0.00001 0.00274 0.00273 2.71639 R18 2.06012 -0.00009 -0.00007 -0.00015 -0.00021 2.05991 R19 2.06536 0.00008 0.00004 0.00091 0.00095 2.06630 R20 2.06560 0.00000 0.00006 0.00075 0.00081 2.06641 R21 2.30009 -0.00085 -0.00056 -0.00438 -0.00494 2.29515 R22 2.55427 -0.00053 0.00095 -0.00028 0.00068 2.55494 R23 2.70800 0.00088 0.00001 0.00350 0.00351 2.71151 R24 2.06093 -0.00019 -0.00006 -0.00044 -0.00050 2.06043 R25 2.06607 -0.00008 0.00003 0.00039 0.00042 2.06649 R26 2.06641 -0.00007 0.00002 0.00046 0.00047 2.06688 R27 2.64098 0.00091 -0.00064 -0.00108 -0.00172 2.63926 R28 2.64624 0.00041 -0.00032 -0.00111 -0.00142 2.64482 R29 2.63796 -0.00020 -0.00014 -0.00179 -0.00193 2.63603 R30 2.05446 0.00015 -0.00009 0.00032 0.00023 2.05469 R31 2.63651 0.00030 -0.00054 -0.00204 -0.00258 2.63393 R32 2.05400 0.00005 0.00003 0.00057 0.00060 2.05460 R33 2.63905 -0.00015 -0.00017 -0.00183 -0.00200 2.63705 R34 2.05348 0.00010 0.00003 0.00066 0.00069 2.05417 R35 2.63520 0.00058 -0.00063 -0.00163 -0.00226 2.63294 R36 2.05430 0.00001 0.00002 0.00044 0.00045 2.05475 R37 2.05399 -0.00004 0.00014 0.00004 0.00018 2.05417 R38 2.64821 -0.00013 -0.00049 -0.00240 -0.00289 2.64532 R39 2.64470 0.00088 -0.00018 0.00008 -0.00010 2.64460 R40 2.63500 0.00025 -0.00033 -0.00158 -0.00191 2.63308 R41 2.05292 0.00026 0.00019 0.00054 0.00072 2.05364 R42 2.63906 0.00017 -0.00049 -0.00205 -0.00254 2.63652 R43 2.05399 0.00001 0.00002 0.00044 0.00046 2.05445 R44 2.63629 0.00023 -0.00029 -0.00162 -0.00190 2.63438 R45 2.05338 0.00011 0.00002 0.00069 0.00071 2.05409 R46 2.63854 0.00016 -0.00052 -0.00200 -0.00252 2.63602 R47 2.05402 0.00002 0.00002 0.00044 0.00045 2.05447 R48 2.05548 -0.00015 0.00000 -0.00013 -0.00012 2.05536 A1 1.96323 0.00005 -0.00150 -0.00312 -0.00462 1.95861 A2 1.88185 0.00040 0.00083 0.01228 0.01318 1.89503 A3 1.96412 -0.00015 0.00023 0.00331 0.00343 1.96755 A4 1.82275 -0.00020 -0.00019 -0.00347 -0.00368 1.81906 A5 1.96821 -0.00038 0.00098 -0.00627 -0.00525 1.96296 A6 1.85211 0.00035 -0.00031 -0.00209 -0.00245 1.84967 A7 2.16633 -0.00083 0.00074 -0.00197 -0.00128 2.16505 A8 2.01388 0.00090 -0.00040 0.00395 0.00357 2.01745 A9 2.10296 -0.00007 -0.00034 -0.00196 -0.00228 2.10069 A10 2.16622 0.00010 0.00042 0.00263 0.00299 2.16921 A11 2.09899 -0.00031 -0.00030 -0.00292 -0.00320 2.09578 A12 2.01743 0.00021 -0.00014 0.00049 0.00037 2.01780 A13 1.96684 -0.00067 -0.00130 -0.00484 -0.00615 1.96069 A14 1.90262 -0.00027 -0.00007 -0.00343 -0.00351 1.89911 A15 1.90478 0.00085 0.00111 0.01086 0.01198 1.91675 A16 1.86499 0.00049 0.00097 0.00532 0.00626 1.87125 A17 1.96658 -0.00045 -0.00046 -0.00643 -0.00684 1.95974 A18 1.85326 0.00008 -0.00019 -0.00153 -0.00171 1.85156 A19 2.14959 0.00003 0.00051 -0.00209 -0.00158 2.14801 A20 1.96321 0.00385 0.00275 0.00754 0.01023 1.97344 A21 2.16912 -0.00389 -0.00330 -0.00605 -0.00938 2.15974 A22 2.14801 0.00130 0.00122 0.00868 0.00982 2.15783 A23 1.92018 0.00438 0.00429 0.01362 0.01781 1.93799 A24 2.20261 -0.00558 -0.00592 -0.01762 -0.02375 2.17886 A25 2.10474 0.00591 0.00071 0.01632 0.01698 2.12172 A26 2.00205 -0.00736 -0.00223 -0.02633 -0.02862 1.97343 A27 2.16890 0.00157 0.00134 0.00813 0.00942 2.17832 A28 2.01409 -0.00060 0.00015 -0.00146 -0.00130 2.01279 A29 1.84154 -0.00038 0.00034 -0.00130 -0.00096 1.84058 A30 1.92828 -0.00003 -0.00022 -0.00201 -0.00223 1.92605 A31 1.92683 0.00001 0.00002 -0.00015 -0.00013 1.92670 A32 1.93350 -0.00000 0.00021 0.00097 0.00118 1.93467 A33 1.92923 0.00024 0.00016 0.00254 0.00270 1.93193 A34 1.90412 0.00015 -0.00048 -0.00008 -0.00056 1.90356 A35 2.14929 0.00103 0.00129 0.00095 0.00091 2.15020 A36 2.00070 -0.00327 -0.00136 -0.00598 -0.00867 1.99202 A37 2.13314 0.00227 0.00026 0.00605 0.00497 2.13812 A38 2.01672 -0.00091 0.00041 -0.00300 -0.00259 2.01413 A39 1.84472 -0.00056 0.00021 -0.00281 -0.00260 1.84211 A40 1.92987 -0.00023 0.00001 -0.00211 -0.00211 1.92776 A41 1.93129 -0.00007 -0.00016 -0.00152 -0.00168 1.92961 A42 1.93059 0.00025 0.00021 0.00247 0.00268 1.93327 A43 1.92957 0.00015 0.00016 0.00155 0.00171 1.93128 A44 1.89782 0.00044 -0.00041 0.00228 0.00187 1.89970 A45 2.10154 -0.00052 0.00104 0.00043 0.00146 2.10300 A46 2.10775 0.00095 -0.00124 0.00055 -0.00069 2.10706 A47 2.07271 -0.00043 0.00020 -0.00077 -0.00056 2.07215 A48 2.10660 0.00030 -0.00028 0.00045 0.00017 2.10678 A49 2.08481 -0.00010 0.00003 -0.00048 -0.00045 2.08436 A50 2.09173 -0.00020 0.00025 -0.00000 0.00024 2.09197 A51 2.09743 -0.00002 0.00006 -0.00021 -0.00015 2.09728 A52 2.08860 0.00008 -0.00006 0.00046 0.00040 2.08900 A53 2.09710 -0.00006 0.00000 -0.00025 -0.00025 2.09686 A54 2.08607 0.00001 0.00017 0.00038 0.00055 2.08661 A55 2.09889 -0.00005 -0.00002 -0.00026 -0.00028 2.09861 A56 2.09819 0.00004 -0.00015 -0.00011 -0.00026 2.09793 A57 2.09670 0.00018 -0.00030 -0.00020 -0.00050 2.09620 A58 2.09613 -0.00006 -0.00002 -0.00025 -0.00027 2.09586 A59 2.09036 -0.00011 0.00032 0.00045 0.00077 2.09113 A60 2.10681 -0.00003 0.00014 0.00033 0.00047 2.10728 A61 2.08530 0.00023 -0.00058 -0.00078 -0.00137 2.08393 A62 2.09099 -0.00019 0.00043 0.00039 0.00081 2.09180 A63 2.11405 -0.00086 0.00094 0.00215 0.00308 2.11713 A64 2.09742 0.00083 -0.00070 -0.00156 -0.00227 2.09515 A65 2.07171 0.00002 -0.00024 -0.00056 -0.00081 2.07090 A66 2.10581 0.00000 0.00021 0.00041 0.00061 2.10642 A67 2.08220 0.00025 -0.00019 0.00107 0.00088 2.08307 A68 2.09512 -0.00025 -0.00002 -0.00153 -0.00155 2.09357 A69 2.09796 0.00008 -0.00009 0.00009 -0.00001 2.09796 A70 2.09028 -0.00015 0.00001 -0.00079 -0.00078 2.08950 A71 2.09492 0.00007 0.00008 0.00071 0.00079 2.09571 A72 2.08720 0.00001 0.00004 0.00013 0.00016 2.08736 A73 2.09760 0.00000 -0.00003 0.00003 0.00000 2.09760 A74 2.09837 -0.00001 -0.00001 -0.00014 -0.00015 2.09822 A75 2.09589 0.00002 -0.00006 -0.00010 -0.00016 2.09573 A76 2.09766 -0.00003 0.00003 -0.00010 -0.00006 2.09759 A77 2.08962 0.00001 0.00003 0.00021 0.00024 2.08985 A78 2.10772 -0.00014 0.00014 0.00014 0.00027 2.10799 A79 2.08469 0.00001 -0.00004 -0.00062 -0.00067 2.08402 A80 2.09073 0.00013 -0.00011 0.00056 0.00044 2.09117 D1 -0.00751 0.00017 -0.00378 0.01083 0.00714 -0.00037 D2 3.13911 0.00005 -0.00414 0.00534 0.00121 3.14032 D3 1.99284 0.00020 -0.00431 0.01233 0.00808 2.00092 D4 -1.14372 0.00008 -0.00468 0.00684 0.00215 -1.14157 D5 -2.25375 0.00079 -0.00404 0.01935 0.01542 -2.23834 D6 0.89287 0.00067 -0.00441 0.01386 0.00949 0.90236 D7 0.03585 0.00017 0.00434 0.00327 0.00756 0.04341 D8 3.01827 0.00029 0.00111 0.03134 0.03276 3.05103 D9 -2.00013 -0.00021 0.00421 -0.00775 -0.00365 -2.00378 D10 0.98229 -0.00009 0.00099 0.02032 0.02155 1.00384 D11 2.27997 -0.00033 0.00422 -0.00027 0.00384 2.28380 D12 -1.02080 -0.00021 0.00099 0.02780 0.02903 -0.99177 D13 0.81231 -0.00026 -0.00220 -0.02209 -0.02431 0.78800 D14 -2.32580 -0.00035 -0.00113 -0.02847 -0.02963 -2.35542 D15 -1.43134 0.00013 -0.00117 -0.01520 -0.01636 -1.44769 D16 1.71374 0.00004 -0.00010 -0.02158 -0.02167 1.69207 D17 2.86656 0.00036 -0.00126 -0.00670 -0.00796 2.85861 D18 -0.27154 0.00027 -0.00019 -0.01308 -0.01327 -0.28481 D19 0.04428 -0.00028 0.00095 -0.01412 -0.01319 0.03109 D20 -3.13456 -0.00023 0.00032 -0.00771 -0.00744 3.14119 D21 -3.10259 -0.00015 0.00134 -0.00835 -0.00697 -3.10956 D22 0.00176 -0.00010 0.00071 -0.00194 -0.00123 0.00053 D23 -0.09497 0.00014 0.00170 0.00369 0.00534 -0.08963 D24 -2.16244 0.00012 0.00134 0.00232 0.00364 -2.15881 D25 2.10367 -0.00029 0.00100 0.00008 0.00104 2.10472 D26 3.08229 0.00010 0.00230 -0.00237 -0.00010 3.08218 D27 1.01482 0.00009 0.00194 -0.00374 -0.00181 1.01301 D28 -1.00225 -0.00033 0.00160 -0.00599 -0.00440 -1.00665 D29 0.12252 0.00016 -0.00107 0.00979 0.00872 0.13124 D30 -2.96703 0.00041 -0.00009 0.02227 0.02231 -2.94472 D31 2.21189 -0.00025 -0.00128 0.00620 0.00485 2.21674 D32 -0.87766 -0.00000 -0.00030 0.01868 0.01844 -0.85922 D33 -2.04241 -0.00010 -0.00116 0.00412 0.00289 -2.03953 D34 1.15122 0.00015 -0.00018 0.01660 0.01648 1.16770 D35 1.74862 0.00031 0.01388 0.04243 0.05632 1.80494 D36 -1.33995 0.00027 0.01380 0.03776 0.05157 -1.28837 D37 -2.33577 -0.00023 0.01270 0.03973 0.05242 -2.28335 D38 0.85885 -0.00028 0.01262 0.03507 0.04767 0.90652 D39 -0.29990 0.00016 0.01351 0.04178 0.05529 -0.24460 D40 2.89472 0.00012 0.01343 0.03712 0.05054 2.94526 D41 -0.09977 -0.00036 -0.00215 -0.01366 -0.01586 -0.11563 D42 -3.05575 -0.00157 0.00065 -0.04984 -0.04899 -3.10474 D43 2.98361 -0.00039 -0.00307 -0.02720 -0.03029 2.95333 D44 0.02764 -0.00160 -0.00028 -0.06339 -0.06341 -0.03577 D45 0.08295 0.00166 -0.01695 0.01958 0.00253 0.08549 D46 -3.04724 -0.00138 -0.00768 -0.08051 -0.08813 -3.13537 D47 -3.00591 0.00177 -0.01608 0.03209 0.01595 -2.98996 D48 0.14708 -0.00127 -0.00681 -0.06801 -0.07472 0.07237 D49 -1.19161 -0.00082 0.00123 -0.02653 -0.02516 -1.21677 D50 1.82428 0.00022 -0.00029 -0.04175 -0.04192 1.78235 D51 1.78463 0.00013 -0.00136 0.00574 0.00427 1.78890 D52 -1.48267 0.00117 -0.00288 -0.00948 -0.01249 -1.49516 D53 -3.04796 -0.00077 -0.00271 -0.00441 -0.00714 -3.05510 D54 -0.03734 0.00063 -0.00435 -0.01973 -0.02405 -0.06139 D55 3.13887 0.00011 0.00079 0.00283 0.00361 -3.14070 D56 -1.05368 -0.00013 0.00112 0.00214 0.00326 -1.05042 D57 1.05410 0.00004 0.00039 0.00063 0.00102 1.05512 D58 -3.11296 0.00134 -0.00441 0.04402 0.03967 -3.07329 D59 0.03992 -0.00166 0.00481 -0.05501 -0.05026 -0.01034 D60 -3.14022 -0.00002 -0.00018 -0.00168 -0.00185 3.14111 D61 -1.05033 -0.00018 0.00020 -0.00152 -0.00132 -1.05165 D62 1.05352 0.00017 -0.00041 -0.00104 -0.00146 1.05207 D63 -3.08193 -0.00015 0.00068 -0.00280 -0.00213 -3.08406 D64 0.06910 -0.00005 0.00100 0.00077 0.00176 0.07086 D65 0.00769 -0.00007 0.00071 0.00181 0.00252 0.01021 D66 -3.12446 0.00003 0.00103 0.00538 0.00641 -3.11805 D67 3.09029 0.00007 -0.00025 0.00263 0.00238 3.09266 D68 -0.06546 0.00005 -0.00150 -0.00231 -0.00381 -0.06927 D69 0.00086 0.00003 -0.00036 -0.00199 -0.00235 -0.00149 D70 3.12829 0.00001 -0.00160 -0.00694 -0.00853 3.11976 D71 -0.00900 0.00008 -0.00037 0.00046 0.00008 -0.00891 D72 -3.13958 0.00003 -0.00024 -0.00037 -0.00061 -3.14019 D73 3.12312 -0.00002 -0.00070 -0.00313 -0.00383 3.11929 D74 -0.00747 -0.00007 -0.00056 -0.00396 -0.00452 -0.01199 D75 0.00165 -0.00004 -0.00033 -0.00256 -0.00289 -0.00124 D76 -3.13111 -0.00012 0.00006 -0.00322 -0.00316 -3.13427 D77 3.13218 0.00001 -0.00047 -0.00173 -0.00219 3.12998 D78 -0.00058 -0.00007 -0.00008 -0.00238 -0.00246 -0.00305 D79 0.00683 -0.00000 0.00068 0.00238 0.00306 0.00989 D80 -3.13412 -0.00003 0.00042 0.00140 0.00182 -3.13230 D81 3.13960 0.00008 0.00029 0.00303 0.00333 -3.14026 D82 -0.00136 0.00005 0.00004 0.00205 0.00209 0.00073 D83 -0.00813 0.00001 -0.00033 -0.00009 -0.00042 -0.00855 D84 -3.13552 0.00002 0.00092 0.00488 0.00580 -3.12972 D85 3.13283 0.00003 -0.00007 0.00088 0.00081 3.13364 D86 0.00544 0.00005 0.00118 0.00585 0.00703 0.01247 D87 3.13487 0.00002 0.00106 0.00045 0.00150 3.13637 D88 -0.01843 -0.00003 0.00037 -0.00404 -0.00368 -0.02211 D89 -0.01016 0.00011 0.00001 0.00673 0.00674 -0.00342 D90 3.11972 0.00006 -0.00068 0.00224 0.00156 3.12128 D91 -3.13125 -0.00007 -0.00092 -0.00138 -0.00231 -3.13356 D92 0.02127 -0.00034 -0.00099 -0.01048 -0.01147 0.00980 D93 0.01375 -0.00016 0.00012 -0.00762 -0.00749 0.00625 D94 -3.11692 -0.00043 0.00005 -0.01671 -0.01665 -3.13357 D95 -0.00074 0.00003 -0.00017 -0.00095 -0.00113 -0.00186 D96 3.13426 0.00006 -0.00039 -0.00015 -0.00054 3.13372 D97 -3.13054 0.00007 0.00053 0.00355 0.00407 -3.12646 D98 0.00446 0.00011 0.00030 0.00436 0.00466 0.00912 D99 0.00823 -0.00012 0.00021 -0.00405 -0.00385 0.00439 D100 -3.14079 -0.00006 0.00045 -0.00043 0.00002 -3.14077 D101 -3.12675 -0.00015 0.00043 -0.00485 -0.00443 -3.13118 D102 0.00742 -0.00009 0.00067 -0.00124 -0.00056 0.00685 D103 -0.00468 0.00008 -0.00008 0.00318 0.00310 -0.00158 D104 3.12940 0.00010 0.00037 0.00523 0.00560 3.13500 D105 -3.13884 0.00001 -0.00032 -0.00044 -0.00077 -3.13960 D106 -0.00476 0.00004 0.00013 0.00161 0.00174 -0.00302 D107 -0.00643 0.00006 -0.00009 0.00272 0.00263 -0.00380 D108 3.12419 0.00034 -0.00002 0.01184 0.01182 3.13601 D109 -3.14054 0.00004 -0.00053 0.00068 0.00014 -3.14040 D110 -0.00992 0.00032 -0.00047 0.00979 0.00933 -0.00059 Item Value Threshold Converged? Maximum Force 0.007357 0.000450 NO RMS Force 0.001124 0.000300 NO Maximum Displacement 0.507542 0.001800 NO RMS Displacement 0.094527 0.001200 NO Predicted change in Energy=-8.383295D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018391 0.061060 0.164411 2 6 0 0.040481 0.190601 1.663717 3 6 0 1.150894 0.158996 2.398730 4 6 0 2.542261 0.027913 1.831040 5 6 0 2.534308 -0.190385 0.326641 6 6 0 1.418252 -0.110826 -0.421054 7 6 0 1.356626 -0.363535 -1.903788 8 8 0 0.924587 -1.404632 -2.353343 9 8 0 1.653035 0.718346 -2.632706 10 6 0 1.501179 0.562893 -4.053636 11 1 0 1.781437 1.524949 -4.482738 12 1 0 2.155210 -0.232536 -4.421259 13 1 0 0.465023 0.316454 -4.301387 14 6 0 3.867856 -0.587084 -0.213859 15 8 0 4.833164 -0.803970 0.490592 16 8 0 3.887008 -0.779527 -1.551973 17 6 0 5.133014 -1.246490 -2.088874 18 1 0 4.969922 -1.345251 -3.162407 19 1 0 5.931236 -0.528134 -1.882407 20 1 0 5.403264 -2.210899 -1.649375 21 1 0 3.028447 -0.846417 2.283720 22 6 0 3.387315 1.242969 2.238484 23 6 0 4.337793 1.136016 3.256201 24 6 0 5.059880 2.252936 3.676800 25 6 0 4.846696 3.492023 3.075184 26 6 0 3.907779 3.606595 2.049202 27 6 0 3.181205 2.490755 1.639017 28 1 0 2.458812 2.582223 0.831925 29 1 0 3.740782 4.567229 1.567981 30 1 0 5.413561 4.361800 3.397316 31 1 0 5.796797 2.150550 4.469626 32 1 0 4.522874 0.167620 3.714634 33 1 0 1.091817 0.259365 3.480860 34 1 0 -0.930809 0.317191 2.139203 35 1 0 -0.501879 -0.873108 -0.099427 36 6 0 -0.765266 1.185720 -0.514604 37 6 0 -0.597020 2.522189 -0.133675 38 6 0 -1.312955 3.537162 -0.765134 39 6 0 -2.208166 3.231282 -1.790599 40 6 0 -2.385939 1.903433 -2.176088 41 6 0 -1.670367 0.889017 -1.539911 42 1 0 -1.816229 -0.146037 -1.840528 43 1 0 -3.085602 1.653694 -2.969851 44 1 0 -2.765934 4.023411 -2.283495 45 1 0 -1.175479 4.569047 -0.451693 46 1 0 0.088709 2.763562 0.674111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505054 0.000000 3 C 2.506858 1.332013 0.000000 4 C 3.024677 2.512642 1.508429 0.000000 5 C 2.533650 2.855188 2.515841 1.520175 0.000000 6 C 1.527065 2.517018 2.845254 2.520827 1.345719 7 C 2.499720 3.842707 4.339012 3.938007 2.528187 8 O 3.050989 4.411710 5.007829 4.709364 3.353790 9 O 3.305745 4.619317 5.087275 4.603525 3.218721 10 C 4.499158 5.912729 6.474478 5.999955 4.563070 11 H 5.181438 6.526126 7.044006 6.533281 5.161328 12 H 5.067600 6.455855 6.904651 6.269680 4.763197 13 H 4.495337 5.981516 6.736971 6.481113 5.094847 14 C 3.921934 4.333461 3.842414 2.513371 1.492602 15 O 4.902725 5.033409 4.257630 2.781558 2.384975 16 O 4.314946 5.106621 4.896448 3.728951 2.388739 17 C 5.739891 6.486991 6.162083 4.868452 3.701802 18 H 6.128873 7.067510 6.911872 5.719582 4.409011 19 H 6.284772 6.913217 6.453833 5.058066 4.066090 20 H 6.119517 6.745608 6.331367 5.030994 4.027161 21 H 3.791494 3.223003 2.132906 1.098066 2.122430 22 C 4.128964 3.555156 2.490434 1.535086 2.537178 23 C 5.419588 4.679392 3.441824 2.546157 3.687034 24 C 6.523635 5.787927 4.615000 3.833532 4.855090 25 C 6.599745 5.999277 5.022511 4.342623 5.144099 26 C 5.590224 5.174322 4.428152 3.836562 4.389841 27 C 4.252208 3.893002 3.183776 2.551610 3.054394 28 H 3.571764 3.501437 3.168211 2.744029 2.819285 29 H 6.010970 5.732038 5.179786 4.702238 5.062746 30 H 7.619443 7.019563 6.068861 5.429564 6.200124 31 H 7.502721 6.696992 5.462538 4.696779 5.769588 32 H 5.736359 4.929365 3.619659 2.736837 3.944751 33 H 3.491475 2.100486 1.088378 2.208906 3.497449 34 H 2.205989 1.088814 2.103774 3.498694 3.943356 35 H 1.101345 2.129392 3.168231 3.715552 3.141031 36 C 1.529718 2.526771 3.635017 4.216906 3.672676 37 C 2.554357 3.012196 3.879814 4.465042 4.168353 38 C 3.836642 4.350929 5.243338 5.823886 5.466994 39 C 4.339346 5.121958 6.186494 6.778230 6.219451 40 C 3.827933 4.854421 6.039967 6.622824 5.903944 41 C 2.538135 3.698381 4.899525 5.463611 4.725296 42 H 2.725527 3.980003 5.183451 5.701500 4.860633 43 H 4.689867 5.777801 7.000263 7.573939 6.771327 44 H 5.426318 6.176316 7.224851 7.814751 7.256821 45 H 4.703920 5.012416 5.743298 6.297171 6.084449 46 H 2.751046 2.757132 3.299441 3.852555 3.850649 6 7 8 9 10 6 C 0.000000 7 C 1.505377 0.000000 8 O 2.377264 1.213524 0.000000 9 O 2.373616 1.337777 2.261795 0.000000 10 C 3.695460 2.345424 2.663571 1.437452 0.000000 11 H 4.393738 3.224565 3.721688 2.022304 1.090057 12 H 4.069344 2.644345 2.676662 2.086931 1.093439 13 H 4.018482 2.646851 2.639737 2.087435 1.093496 14 C 2.504059 3.035146 3.729425 3.529930 4.654836 15 O 3.601829 4.244215 4.870907 4.710165 5.798314 16 O 2.796586 2.588369 3.131914 2.898662 3.708448 17 C 4.227388 3.882650 4.219693 4.033185 4.508256 18 H 4.653297 3.950164 4.125875 3.942176 4.058014 19 H 4.762009 4.577621 5.104563 4.518812 5.052720 20 H 4.668983 4.455644 4.604800 4.859181 5.357300 21 H 3.232588 4.534687 5.122518 5.339615 6.669392 22 C 3.575348 4.884974 5.844630 5.197254 6.603847 23 C 4.858039 6.145039 7.040728 6.485491 7.861843 24 C 5.970028 7.190478 8.175640 7.332900 8.676419 25 C 6.079344 7.199728 8.296329 7.104418 8.401926 26 C 5.110687 6.156009 7.307136 5.945259 7.231907 27 C 3.757674 4.901788 6.017084 4.870765 6.240628 28 H 3.147258 4.168505 5.328677 4.015841 5.372473 29 H 5.588792 6.484583 7.679249 6.067813 7.256246 30 H 7.109629 8.178583 9.299070 7.986080 9.233370 31 H 6.942927 8.164322 9.106627 8.346562 9.675690 32 H 5.178815 6.471006 7.227724 6.987703 8.344633 33 H 3.933005 5.427021 6.069166 6.156404 7.551711 34 H 3.500886 4.694840 5.156563 5.441350 6.657792 35 H 2.090794 2.639966 2.719827 3.686988 4.659411 36 C 2.541167 2.971943 3.598123 3.248534 4.248463 37 C 3.328164 3.908636 4.760477 3.815987 4.858743 38 C 4.570088 4.861958 5.652463 4.497849 5.251655 39 C 5.118227 5.063918 5.623391 4.683254 5.099106 40 C 4.648575 4.384071 4.683406 4.233939 4.520168 41 C 3.433817 3.296055 3.557568 3.502618 4.060034 42 H 3.532423 3.180930 3.059267 3.662034 4.050386 43 H 5.467595 4.993905 5.080852 4.841820 4.837664 44 H 6.169928 6.031996 6.564181 5.529257 5.772074 45 H 5.350663 5.731536 6.611460 5.252162 6.015627 46 H 3.350996 4.246400 5.219005 4.191069 5.402741 11 12 13 14 15 11 H 0.000000 12 H 1.797843 0.000000 13 H 1.796189 1.781149 0.000000 14 C 5.199727 4.556433 5.394770 0.000000 15 O 6.282589 5.623546 6.580203 1.214541 0.000000 16 O 4.281754 3.395751 4.524426 1.352018 2.251196 17 C 4.964325 3.916049 5.397050 2.356082 2.634271 18 H 4.488625 3.278025 4.934841 3.237792 3.695415 19 H 5.310151 4.559773 6.036910 2.654254 2.629254 20 H 5.924706 4.706073 6.148733 2.656117 2.623723 21 H 7.277594 6.789414 7.161497 2.647596 2.544428 22 C 6.916154 6.931622 7.222751 3.097418 3.055415 23 C 8.159498 8.098148 8.531540 3.902721 3.414312 24 C 8.823617 8.955068 9.408196 4.962244 4.421311 25 C 8.389719 8.792787 9.148612 5.330577 5.013567 26 C 7.177801 7.725108 7.937731 4.765499 4.768510 27 C 6.353583 6.722792 6.884303 3.657559 3.860448 28 H 5.460981 5.967495 5.954813 3.622648 4.149742 29 H 7.050227 7.837269 7.952934 5.455094 5.586040 30 H 9.128817 9.636125 10.006142 6.318326 5.955760 31 H 9.831547 9.898894 10.427003 5.757646 5.048810 32 H 8.749556 8.482849 8.985817 4.053601 3.381525 33 H 8.092970 7.988508 7.807655 4.698278 4.906125 34 H 7.257070 7.270858 6.590109 5.420498 6.099041 35 H 5.493416 5.113578 4.472853 4.380581 5.368015 36 C 4.727247 5.079624 4.075409 4.969819 6.025919 37 C 5.056273 5.791948 4.833531 5.441428 6.398433 38 C 5.238783 6.293333 5.102867 6.644857 7.628700 39 C 5.106478 6.160962 4.684679 7.347386 8.430150 40 C 4.778170 5.497744 3.894018 7.011631 8.158227 41 C 4.580348 4.918850 3.537437 5.882960 7.020333 42 H 4.766200 4.737085 3.387304 5.928693 7.076823 43 H 5.098379 5.755914 4.020961 7.808147 8.984522 44 H 5.635385 6.848414 5.315308 8.339498 9.420481 45 H 5.853137 7.064428 5.966233 7.216474 8.115480 46 H 5.567098 6.261775 5.557475 5.128087 5.938924 16 17 18 19 20 16 O 0.000000 17 C 1.434869 0.000000 18 H 2.021445 1.090332 0.000000 19 H 2.085966 1.093538 1.797277 0.000000 20 H 2.087426 1.093746 1.796218 1.778977 0.000000 21 H 3.931176 4.869173 5.803315 5.087643 4.792787 22 C 4.325246 5.288752 6.194606 5.156557 5.577517 23 C 5.195291 5.905806 6.910485 5.631496 6.033386 24 C 6.157234 6.744949 7.728505 6.276814 6.957865 25 C 6.370065 7.014484 7.894425 6.474226 7.426611 26 C 5.675117 6.494406 7.267034 6.053751 7.054019 27 C 4.623345 5.627942 6.400634 5.392290 6.152773 28 H 4.361660 5.508309 6.138844 5.394409 6.148225 29 H 6.192196 7.007869 7.671034 6.531921 7.684936 30 H 7.297881 7.850472 8.706159 7.214909 8.286710 31 H 6.963642 7.415822 8.435181 6.895052 7.524578 32 H 5.388745 6.004389 7.055659 5.813298 5.933383 33 H 5.849940 7.044204 7.857956 7.266689 7.142135 34 H 6.167571 7.555904 8.104900 7.998474 7.801605 35 H 4.623956 5.987430 6.288510 6.684534 6.250019 36 C 5.155771 6.571429 6.805075 7.046369 7.132706 37 C 5.746251 7.131552 7.424362 7.414895 7.791206 38 C 6.803862 8.135486 8.310200 8.381721 8.884239 39 C 7.300320 8.604204 8.622729 8.966131 9.357946 40 C 6.851106 8.152562 8.101571 8.670304 8.824785 41 C 5.802465 7.151765 7.191515 7.740155 7.723842 42 H 5.745562 7.040216 7.016931 7.756995 7.511410 43 H 7.519855 8.759727 8.597802 9.340571 9.420169 44 H 8.238020 9.497531 9.457192 9.824367 10.295850 45 H 7.446250 8.734868 8.949460 8.861919 9.522709 46 H 5.651195 7.011392 7.444961 7.176780 7.641227 21 22 23 24 25 21 H 0.000000 22 C 2.120463 0.000000 23 C 2.567128 1.396637 0.000000 24 C 3.958962 2.426162 1.394928 0.000000 25 C 4.770168 2.808577 2.417130 1.393817 0.000000 26 C 4.545057 2.427641 2.783078 2.410147 1.395468 27 C 3.402307 1.399576 2.405889 2.781823 2.416397 28 H 3.766665 2.152703 3.391047 3.868759 3.400285 29 H 5.507020 3.409578 3.870366 3.397513 2.156566 30 H 5.835614 3.895596 3.403362 2.156504 1.087022 31 H 4.628581 3.406949 2.151830 1.087245 2.155623 32 H 2.304148 2.150555 1.087293 2.153683 3.400795 33 H 2.531093 2.789317 3.369770 4.445025 4.971294 34 H 4.129234 4.417366 5.447599 6.480716 6.658467 35 H 4.259496 5.006939 6.222479 7.413852 7.598670 36 C 5.133464 4.982640 6.345286 7.255284 7.049804 37 C 5.507750 4.810247 6.145333 6.825887 6.393075 38 C 6.881791 6.031384 7.339455 7.873567 7.258884 39 C 7.787799 7.176093 8.527011 9.147355 8.574084 40 C 7.534397 7.297611 8.677976 9.477271 9.078022 41 C 6.301646 6.323109 7.691664 8.623838 8.399218 42 H 6.400847 6.756075 8.092731 9.136567 9.044018 43 H 8.439914 8.318300 9.702500 10.530239 10.141166 44 H 8.840222 8.126600 9.459822 9.995152 9.324696 45 H 7.381242 6.254514 7.478660 7.828699 7.061546 46 H 4.925936 3.954778 5.231712 5.830044 5.379056 26 27 28 29 30 26 C 0.000000 27 C 1.393291 0.000000 28 H 2.151884 1.087021 0.000000 29 H 1.087327 2.151724 2.474969 0.000000 30 H 2.157574 3.402329 4.298682 2.487340 0.000000 31 H 3.398075 3.869032 4.955941 4.299661 2.487236 32 H 3.870214 3.391934 4.289600 4.957454 4.299437 33 H 4.602526 3.568897 3.779047 5.406830 5.959398 34 H 5.851515 4.677951 4.281224 6.341363 7.628417 35 H 6.642999 5.282317 4.644612 7.097724 8.638513 36 C 5.854151 4.681435 3.762718 6.006349 7.972986 37 C 5.121924 4.173537 3.205324 5.088649 7.209657 38 C 5.931389 5.203113 4.205798 5.660806 7.953116 39 C 7.231163 6.430860 5.392550 6.960948 9.288879 40 C 7.769474 6.774442 5.742866 7.658366 9.896394 41 C 7.168172 6.017383 5.053977 7.243533 9.306905 42 H 7.872516 6.635830 5.732485 8.044449 10.001273 43 H 8.826783 7.824014 6.786472 8.699432 10.959490 44 H 7.967713 7.287221 6.251467 7.580696 9.964450 45 H 5.746329 5.260329 4.336268 5.314951 7.633693 46 H 4.145705 3.250999 2.382263 4.170114 6.190659 31 32 33 34 35 31 H 0.000000 32 H 2.474854 0.000000 33 H 5.166341 3.440235 0.000000 34 H 7.352059 5.678645 2.427839 0.000000 35 H 8.348178 6.393615 4.079315 2.571431 0.000000 36 C 8.296633 6.847438 4.502290 2.797220 2.116723 37 C 7.887293 6.823986 4.586655 3.184243 3.396802 38 C 8.937225 8.091912 5.878380 4.353094 4.533376 39 C 10.219483 9.219572 6.892783 5.056374 4.755786 40 C 10.544371 9.243665 6.840965 4.822375 3.946059 41 C 9.667707 8.153950 5.764917 3.796026 2.558407 42 H 10.151380 8.434597 6.077684 4.103268 2.299474 43 H 11.596969 10.236193 7.810675 5.703666 4.615158 44 H 11.064927 10.196636 7.891645 6.055081 5.819965 45 H 8.870239 8.318778 6.259310 4.985067 5.494987 46 H 6.882150 5.970386 3.892950 3.028307 3.764642 36 37 38 39 40 36 C 0.000000 37 C 1.399844 0.000000 38 C 2.427347 1.393368 0.000000 39 C 2.809706 2.417437 1.395186 0.000000 40 C 2.429449 2.784697 2.410634 1.394055 0.000000 41 C 1.399463 2.407660 2.782211 2.416253 1.394920 42 H 2.153177 3.394001 3.869846 3.400351 2.153484 43 H 3.410454 3.871849 3.398603 2.156227 1.087179 44 H 3.896683 3.402878 2.157082 1.086977 2.156442 45 H 3.408686 2.150670 1.087167 2.156091 3.397684 46 H 2.152186 1.086740 2.152800 3.401352 3.871349 41 42 43 44 45 41 C 0.000000 42 H 1.087650 0.000000 43 H 2.152288 2.475017 0.000000 44 H 3.402588 4.299122 2.487736 0.000000 45 H 3.869336 4.956959 4.299881 2.486517 0.000000 46 H 3.392664 4.291616 4.958480 4.299261 2.474951 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.291537 -0.456201 1.472405 2 6 0 0.349642 -1.421621 2.140226 3 6 0 -0.977753 -1.320334 2.095249 4 6 0 -1.723079 -0.248983 1.338905 5 6 0 -0.789116 0.784253 0.729749 6 6 0 0.550510 0.656423 0.734251 7 6 0 1.513394 1.674353 0.183948 8 8 0 2.131395 2.422922 0.912205 9 8 0 1.728752 1.536008 -1.129113 10 6 0 2.724505 2.411410 -1.684465 11 1 0 2.767802 2.165996 -2.745654 12 1 0 2.436764 3.456102 -1.538061 13 1 0 3.693190 2.237558 -1.207853 14 6 0 -1.505514 1.986702 0.211335 15 8 0 -2.699703 2.160058 0.349062 16 8 0 -0.695433 2.916816 -0.342387 17 6 0 -1.345081 4.122426 -0.770533 18 1 0 -0.554711 4.749022 -1.184680 19 1 0 -2.101291 3.900499 -1.528635 20 1 0 -1.828204 4.619639 0.075429 21 1 0 -2.384394 0.281912 2.036445 22 6 0 -2.640398 -0.894224 0.290727 23 6 0 -4.016132 -0.985983 0.513283 24 6 0 -4.844685 -1.631964 -0.404340 25 6 0 -4.306714 -2.186407 -1.564471 26 6 0 -2.934990 -2.089349 -1.801720 27 6 0 -2.109326 -1.452354 -0.877720 28 1 0 -1.043018 -1.369331 -1.071910 29 1 0 -2.507432 -2.511203 -2.708093 30 1 0 -4.952189 -2.684120 -2.283680 31 1 0 -5.913625 -1.692586 -0.215143 32 1 0 -4.443872 -0.537078 1.406440 33 1 0 -1.598509 -2.056581 2.602368 34 1 0 0.821093 -2.239568 2.682641 35 1 0 1.864427 0.070810 2.251518 36 6 0 2.326440 -1.155355 0.589116 37 6 0 1.958245 -2.179729 -0.291028 38 6 0 2.910580 -2.803660 -1.094298 39 6 0 4.247847 -2.410826 -1.031513 40 6 0 4.626349 -1.393833 -0.156384 41 6 0 3.671391 -0.773240 0.649049 42 1 0 3.972250 0.016184 1.334086 43 1 0 5.666765 -1.084385 -0.095276 44 1 0 4.990368 -2.897267 -1.658855 45 1 0 2.608418 -3.602531 -1.766931 46 1 0 0.920158 -2.498513 -0.332948 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2833568 0.1728708 0.1314442 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2324.1943680293 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.47D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133847/Gau-95070.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999969 0.006736 0.000764 -0.004058 Ang= 0.91 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.26135559 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002122316 -0.000612891 0.000828810 2 6 -0.001643686 -0.000003788 -0.000053068 3 6 0.000625889 0.000779167 0.000122465 4 6 0.000542843 -0.000490622 -0.000066337 5 6 0.000396610 0.002254013 0.000561917 6 6 0.000243723 0.000673321 -0.000648235 7 6 -0.004666737 -0.003432804 0.002251808 8 8 0.000683635 -0.000505711 -0.002710231 9 8 0.003101244 0.001873738 -0.000249711 10 6 -0.000460597 -0.000695337 -0.000000451 11 1 0.000062338 -0.000108741 -0.000011210 12 1 0.000054107 0.000346661 -0.000057797 13 1 0.000244746 0.000258572 0.000129812 14 6 -0.001109544 -0.005056762 -0.001748827 15 8 0.002102056 0.001275945 0.001286946 16 8 -0.000355689 0.002374654 0.000335331 17 6 0.000999738 -0.000125353 0.000306707 18 1 -0.000020765 -0.000015913 0.000107605 19 1 -0.000190376 -0.000103818 -0.000296503 20 1 -0.000360650 0.000250247 -0.000216995 21 1 -0.000268035 -0.000273446 0.000103471 22 6 -0.001548604 0.000016613 -0.000796801 23 6 0.000547747 -0.000790422 0.000946758 24 6 0.000974325 -0.000857849 0.001005870 25 6 0.000626322 0.001503641 -0.000035550 26 6 0.000174927 0.001318852 -0.000137550 27 6 -0.000855103 -0.000416612 -0.001320062 28 1 -0.000035295 0.000335297 0.000210856 29 1 -0.000044114 -0.000163112 0.000017387 30 1 -0.000102987 -0.000089252 0.000048004 31 1 -0.000095457 0.000030081 -0.000112955 32 1 -0.000082046 0.000056996 0.000161895 33 1 -0.000125071 0.000041258 -0.000208266 34 1 0.000464154 -0.000540939 0.000175791 35 1 -0.000584535 -0.000390909 0.000444080 36 6 -0.000880989 0.000730214 -0.000382725 37 6 0.001165539 -0.000532252 0.001561864 38 6 -0.000027495 0.001326960 0.000292322 39 6 -0.000619086 0.001246532 -0.000777292 40 6 -0.000517690 -0.000346775 -0.001096807 41 6 -0.000703763 -0.001162672 -0.000012092 42 1 0.000166386 0.000107610 -0.000156471 43 1 -0.000039290 0.000015439 0.000193282 44 1 -0.000066210 -0.000098982 0.000153475 45 1 0.000136797 -0.000121408 -0.000134704 46 1 -0.000031629 0.000120560 -0.000015816 ------------------------------------------------------------------- Cartesian Forces: Max 0.005056762 RMS 0.001049681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004564496 RMS 0.000701423 Search for a local minimum. Step number 14 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 14 DE= -5.92D-04 DEPred=-8.38D-04 R= 7.07D-01 TightC=F SS= 1.41D+00 RLast= 2.39D-01 DXNew= 2.6657D+00 7.1717D-01 Trust test= 7.07D-01 RLast= 2.39D-01 DXMaxT set to 1.59D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00420 0.00508 0.00659 0.00964 0.01130 Eigenvalues --- 0.01480 0.01504 0.01507 0.01673 0.01748 Eigenvalues --- 0.01820 0.01924 0.01953 0.02084 0.02171 Eigenvalues --- 0.02183 0.02224 0.02783 0.02816 0.02825 Eigenvalues --- 0.02832 0.02840 0.02848 0.02849 0.02860 Eigenvalues --- 0.02860 0.02862 0.02862 0.02864 0.02865 Eigenvalues --- 0.02868 0.02870 0.02929 0.04516 0.05343 Eigenvalues --- 0.05514 0.06186 0.06272 0.06506 0.06728 Eigenvalues --- 0.06964 0.10312 0.10339 0.10737 0.10759 Eigenvalues --- 0.15181 0.15951 0.15992 0.15996 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16010 Eigenvalues --- 0.16019 0.16035 0.16147 0.16374 0.17606 Eigenvalues --- 0.20425 0.21087 0.21501 0.21996 0.22001 Eigenvalues --- 0.22006 0.22046 0.22764 0.23493 0.23750 Eigenvalues --- 0.23996 0.24550 0.24974 0.25003 0.25184 Eigenvalues --- 0.25872 0.26318 0.27341 0.28171 0.29616 Eigenvalues --- 0.30093 0.30897 0.31726 0.31864 0.31931 Eigenvalues --- 0.31935 0.31940 0.31948 0.32028 0.32036 Eigenvalues --- 0.32257 0.32802 0.33176 0.33204 0.33234 Eigenvalues --- 0.33245 0.33252 0.33255 0.33267 0.33291 Eigenvalues --- 0.33317 0.33591 0.33909 0.35141 0.38458 Eigenvalues --- 0.43356 0.44055 0.44878 0.50282 0.50366 Eigenvalues --- 0.50380 0.50524 0.50605 0.52245 0.53379 Eigenvalues --- 0.55741 0.55958 0.56478 0.56526 0.56747 Eigenvalues --- 0.56807 0.56871 0.57260 0.58013 0.66514 Eigenvalues --- 0.96182 0.98010 RFO step: Lambda=-9.52076213D-04 EMin= 4.19563211D-03 Quartic linear search produced a step of -0.20756. Iteration 1 RMS(Cart)= 0.07219858 RMS(Int)= 0.00215288 Iteration 2 RMS(Cart)= 0.00424481 RMS(Int)= 0.00002191 Iteration 3 RMS(Cart)= 0.00001483 RMS(Int)= 0.00002154 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84414 0.00001 0.00014 0.00014 0.00026 2.84440 R2 2.88573 0.00109 0.00345 -0.00921 -0.00577 2.87996 R3 2.08124 0.00050 0.00025 0.00017 0.00042 2.08166 R4 2.89075 0.00184 -0.00078 0.00539 0.00461 2.89536 R5 2.51714 0.00018 -0.00052 0.00090 0.00037 2.51751 R6 2.05756 -0.00040 -0.00010 -0.00078 -0.00088 2.05668 R7 2.85052 -0.00017 -0.00013 0.00019 0.00006 2.85058 R8 2.05674 -0.00020 -0.00017 -0.00022 -0.00038 2.05636 R9 2.87272 0.00011 0.00044 0.00088 0.00134 2.87406 R10 2.07504 0.00014 -0.00009 0.00070 0.00062 2.07566 R11 2.90089 0.00051 -0.00065 0.00184 0.00119 2.90209 R12 2.54304 0.00137 0.00108 0.00244 0.00353 2.54657 R13 2.82061 0.00140 -0.00345 0.01482 0.01137 2.83198 R14 2.84475 0.00106 -0.00242 0.00896 0.00655 2.85130 R15 2.29323 0.00119 0.00092 -0.00080 0.00012 2.29335 R16 2.52803 0.00212 -0.00083 0.00710 0.00627 2.53430 R17 2.71639 -0.00003 -0.00057 0.00064 0.00007 2.71646 R18 2.05991 -0.00008 0.00004 -0.00003 0.00002 2.05993 R19 2.06630 -0.00020 -0.00020 -0.00016 -0.00036 2.06594 R20 2.06641 -0.00032 -0.00017 -0.00052 -0.00068 2.06572 R21 2.29515 0.00219 0.00103 -0.00033 0.00070 2.29585 R22 2.55494 -0.00057 -0.00014 -0.00044 -0.00058 2.55436 R23 2.71151 0.00041 -0.00073 0.00248 0.00175 2.71326 R24 2.06043 -0.00010 0.00010 -0.00028 -0.00018 2.06025 R25 2.06649 -0.00026 -0.00009 -0.00066 -0.00075 2.06574 R26 2.06688 -0.00040 -0.00010 -0.00097 -0.00107 2.06581 R27 2.63926 0.00175 0.00036 0.00172 0.00208 2.64134 R28 2.64482 0.00124 0.00030 0.00126 0.00156 2.64638 R29 2.63603 0.00085 0.00040 0.00072 0.00112 2.63715 R30 2.05469 0.00000 -0.00005 -0.00009 -0.00013 2.05455 R31 2.63393 0.00154 0.00054 0.00118 0.00171 2.63565 R32 2.05460 -0.00015 -0.00012 -0.00024 -0.00036 2.05424 R33 2.63705 0.00099 0.00042 0.00101 0.00143 2.63848 R34 2.05417 -0.00011 -0.00014 -0.00009 -0.00023 2.05394 R35 2.63294 0.00158 0.00047 0.00122 0.00169 2.63463 R36 2.05475 -0.00014 -0.00009 -0.00031 -0.00041 2.05434 R37 2.05417 -0.00010 -0.00004 0.00013 0.00009 2.05426 R38 2.64532 0.00086 0.00060 -0.00031 0.00030 2.64562 R39 2.64460 0.00123 0.00002 0.00197 0.00199 2.64660 R40 2.63308 0.00144 0.00040 0.00173 0.00213 2.63521 R41 2.05364 -0.00001 -0.00015 0.00060 0.00045 2.05410 R42 2.63652 0.00122 0.00053 0.00059 0.00112 2.63764 R43 2.05445 -0.00014 -0.00010 -0.00027 -0.00036 2.05408 R44 2.63438 0.00136 0.00040 0.00178 0.00218 2.63656 R45 2.05409 -0.00011 -0.00015 -0.00008 -0.00023 2.05386 R46 2.63602 0.00123 0.00052 0.00029 0.00082 2.63683 R47 2.05447 -0.00012 -0.00009 -0.00025 -0.00034 2.05413 R48 2.05536 -0.00008 0.00003 -0.00016 -0.00013 2.05523 A1 1.95861 0.00033 0.00096 -0.00018 0.00075 1.95935 A2 1.89503 -0.00026 -0.00274 0.00426 0.00153 1.89656 A3 1.96755 -0.00109 -0.00071 -0.00718 -0.00787 1.95968 A4 1.81906 -0.00000 0.00076 0.00098 0.00175 1.82081 A5 1.96296 0.00072 0.00109 0.00246 0.00355 1.96651 A6 1.84967 0.00035 0.00051 0.00058 0.00109 1.85075 A7 2.16505 -0.00017 0.00027 -0.00186 -0.00165 2.16340 A8 2.01745 0.00043 -0.00074 0.00379 0.00307 2.02052 A9 2.10069 -0.00027 0.00047 -0.00195 -0.00145 2.09923 A10 2.16921 0.00028 -0.00062 0.00213 0.00148 2.17069 A11 2.09578 -0.00029 0.00067 -0.00235 -0.00167 2.09411 A12 2.01780 0.00001 -0.00008 0.00037 0.00031 2.01811 A13 1.96069 0.00026 0.00128 -0.00193 -0.00066 1.96003 A14 1.89911 -0.00013 0.00073 -0.00388 -0.00316 1.89596 A15 1.91675 -0.00034 -0.00249 0.00326 0.00078 1.91754 A16 1.87125 -0.00001 -0.00130 0.00358 0.00229 1.87353 A17 1.95974 -0.00009 0.00142 -0.00363 -0.00222 1.95752 A18 1.85156 0.00031 0.00035 0.00279 0.00315 1.85470 A19 2.14801 -0.00011 0.00033 -0.00302 -0.00270 2.14532 A20 1.97344 0.00019 -0.00212 0.00176 -0.00036 1.97308 A21 2.15974 -0.00006 0.00195 0.00139 0.00334 2.16308 A22 2.15783 -0.00059 -0.00204 0.00438 0.00229 2.16012 A23 1.93799 0.00168 -0.00370 0.01372 0.01000 1.94799 A24 2.17886 -0.00106 0.00493 -0.01493 -0.01003 2.16883 A25 2.12172 0.00456 -0.00352 0.02249 0.01888 2.14060 A26 1.97343 -0.00345 0.00594 -0.02395 -0.01811 1.95532 A27 2.17832 -0.00081 -0.00196 0.00458 0.00252 2.18084 A28 2.01279 -0.00040 0.00027 0.00031 0.00058 2.01338 A29 1.84058 -0.00006 0.00020 -0.00013 0.00007 1.84065 A30 1.92605 0.00019 0.00046 -0.00013 0.00033 1.92638 A31 1.92670 -0.00007 0.00003 0.00087 0.00090 1.92760 A32 1.93467 -0.00023 -0.00024 -0.00111 -0.00136 1.93332 A33 1.93193 -0.00005 -0.00056 0.00066 0.00010 1.93203 A34 1.90356 0.00021 0.00012 -0.00015 -0.00003 1.90353 A35 2.15020 0.00017 -0.00019 -0.00155 -0.00164 2.14856 A36 1.99202 -0.00062 0.00180 -0.00230 -0.00040 1.99162 A37 2.13812 0.00065 -0.00103 0.00485 0.00391 2.14203 A38 2.01413 0.00002 0.00054 0.00074 0.00128 2.01541 A39 1.84211 -0.00013 0.00054 -0.00150 -0.00096 1.84115 A40 1.92776 0.00026 0.00044 0.00049 0.00093 1.92869 A41 1.92961 -0.00027 0.00035 -0.00153 -0.00119 1.92842 A42 1.93327 -0.00010 -0.00056 0.00072 0.00016 1.93343 A43 1.93128 -0.00005 -0.00035 -0.00026 -0.00061 1.93067 A44 1.89970 0.00027 -0.00039 0.00196 0.00158 1.90127 A45 2.10300 -0.00053 -0.00030 -0.00026 -0.00057 2.10243 A46 2.10706 0.00068 0.00014 0.00073 0.00088 2.10793 A47 2.07215 -0.00015 0.00012 -0.00026 -0.00015 2.07200 A48 2.10678 0.00019 -0.00004 0.00029 0.00026 2.10703 A49 2.08436 -0.00003 0.00009 0.00013 0.00023 2.08459 A50 2.09197 -0.00016 -0.00005 -0.00045 -0.00050 2.09147 A51 2.09728 -0.00004 0.00003 -0.00012 -0.00009 2.09718 A52 2.08900 0.00004 -0.00008 0.00015 0.00007 2.08907 A53 2.09686 0.00000 0.00005 -0.00001 0.00004 2.09690 A54 2.08661 -0.00007 -0.00011 0.00003 -0.00008 2.08653 A55 2.09861 0.00000 0.00006 -0.00009 -0.00003 2.09858 A56 2.09793 0.00007 0.00005 0.00008 0.00013 2.09806 A57 2.09620 0.00021 0.00010 0.00021 0.00031 2.09652 A58 2.09586 -0.00002 0.00006 0.00001 0.00007 2.09593 A59 2.09113 -0.00020 -0.00016 -0.00022 -0.00038 2.09074 A60 2.10728 -0.00015 -0.00010 -0.00013 -0.00022 2.10706 A61 2.08393 0.00039 0.00028 0.00082 0.00111 2.08504 A62 2.09180 -0.00024 -0.00017 -0.00072 -0.00089 2.09092 A63 2.11713 -0.00129 -0.00064 -0.00143 -0.00207 2.11506 A64 2.09515 0.00106 0.00047 0.00090 0.00137 2.09652 A65 2.07090 0.00022 0.00017 0.00053 0.00070 2.07160 A66 2.10642 -0.00009 -0.00013 -0.00020 -0.00032 2.10610 A67 2.08307 0.00018 -0.00018 0.00191 0.00173 2.08480 A68 2.09357 -0.00008 0.00032 -0.00174 -0.00142 2.09215 A69 2.09796 0.00005 0.00000 0.00015 0.00015 2.09810 A70 2.08950 -0.00006 0.00016 -0.00088 -0.00072 2.08878 A71 2.09571 0.00001 -0.00016 0.00074 0.00058 2.09629 A72 2.08736 -0.00012 -0.00003 -0.00028 -0.00031 2.08705 A73 2.09760 0.00007 -0.00000 0.00030 0.00030 2.09789 A74 2.09822 0.00005 0.00003 -0.00002 0.00002 2.09824 A75 2.09573 0.00008 0.00003 0.00031 0.00035 2.09608 A76 2.09759 -0.00004 0.00001 -0.00020 -0.00019 2.09740 A77 2.08985 -0.00004 -0.00005 -0.00011 -0.00016 2.08969 A78 2.10799 -0.00014 -0.00006 -0.00050 -0.00056 2.10743 A79 2.08402 0.00010 0.00014 0.00011 0.00024 2.08426 A80 2.09117 0.00004 -0.00009 0.00041 0.00031 2.09148 D1 -0.00037 0.00027 -0.00148 0.02450 0.02302 0.02265 D2 3.14032 0.00027 -0.00025 0.01573 0.01547 -3.12739 D3 2.00092 0.00030 -0.00168 0.02816 0.02649 2.02741 D4 -1.14157 0.00029 -0.00045 0.01939 0.01895 -1.12262 D5 -2.23834 -0.00007 -0.00320 0.02737 0.02416 -2.21418 D6 0.90236 -0.00008 -0.00197 0.01860 0.01662 0.91897 D7 0.04341 -0.00016 -0.00157 -0.01450 -0.01608 0.02733 D8 3.05103 0.00003 -0.00680 0.00914 0.00236 3.05339 D9 -2.00378 -0.00001 0.00076 -0.02005 -0.01931 -2.02309 D10 1.00384 0.00017 -0.00447 0.00359 -0.00086 1.00298 D11 2.28380 -0.00076 -0.00080 -0.02244 -0.02326 2.26054 D12 -0.99177 -0.00057 -0.00603 0.00120 -0.00481 -0.99658 D13 0.78800 0.00030 0.00505 0.00584 0.01087 0.79887 D14 -2.35542 0.00036 0.00615 0.00903 0.01516 -2.34026 D15 -1.44769 0.00016 0.00339 0.01011 0.01352 -1.43417 D16 1.69207 0.00022 0.00450 0.01330 0.01781 1.70989 D17 2.85861 -0.00039 0.00165 0.00741 0.00907 2.86767 D18 -0.28481 -0.00033 0.00275 0.01060 0.01335 -0.27146 D19 0.03109 -0.00029 0.00274 -0.01875 -0.01601 0.01508 D20 3.14119 -0.00017 0.00154 -0.01232 -0.01076 3.13042 D21 -3.10956 -0.00028 0.00145 -0.00959 -0.00815 -3.11771 D22 0.00053 -0.00016 0.00026 -0.00315 -0.00290 -0.00237 D23 -0.08963 0.00011 -0.00111 0.00125 0.00015 -0.08948 D24 -2.15881 0.00004 -0.00075 0.00051 -0.00023 -2.15903 D25 2.10472 -0.00008 -0.00022 -0.00244 -0.00264 2.10207 D26 3.08218 -0.00000 0.00002 -0.00488 -0.00486 3.07733 D27 1.01301 -0.00007 0.00037 -0.00561 -0.00524 1.00777 D28 -1.00665 -0.00019 0.00091 -0.00857 -0.00765 -1.01430 D29 0.13124 0.00001 -0.00181 0.00806 0.00627 0.13750 D30 -2.94472 -0.00032 -0.00463 0.00594 0.00132 -2.94340 D31 2.21674 0.00000 -0.00101 0.00447 0.00347 2.22021 D32 -0.85922 -0.00033 -0.00383 0.00235 -0.00147 -0.86069 D33 -2.03953 0.00033 -0.00060 0.00804 0.00746 -2.03207 D34 1.16770 0.00000 -0.00342 0.00593 0.00251 1.17021 D35 1.80494 -0.00004 -0.01169 0.02484 0.01314 1.81809 D36 -1.28837 -0.00012 -0.01070 0.01971 0.00901 -1.27937 D37 -2.28335 -0.00003 -0.01088 0.02212 0.01124 -2.27211 D38 0.90652 -0.00011 -0.00990 0.01699 0.00710 0.91362 D39 -0.24460 0.00010 -0.01148 0.02619 0.01472 -0.22989 D40 2.94526 0.00003 -0.01049 0.02107 0.01058 2.95584 D41 -0.11563 0.00005 0.00329 -0.00088 0.00242 -0.11322 D42 -3.10474 -0.00037 0.01017 -0.03024 -0.02004 -3.12477 D43 2.95333 0.00043 0.00629 0.00145 0.00773 2.96106 D44 -0.03577 0.00000 0.01316 -0.02791 -0.01472 -0.05050 D45 0.08549 -0.00075 -0.00053 -0.03667 -0.03716 0.04832 D46 -3.13537 0.00204 0.01829 -0.02258 -0.00431 -3.13968 D47 -2.98996 -0.00109 -0.00331 -0.03862 -0.04190 -3.03187 D48 0.07237 0.00171 0.01551 -0.02452 -0.00905 0.06332 D49 -1.21677 -0.00013 0.00522 0.08898 0.09415 -1.12262 D50 1.78235 0.00201 0.00870 0.11180 0.12054 1.90290 D51 1.78890 0.00010 -0.00089 0.11479 0.11386 1.90276 D52 -1.49516 0.00224 0.00259 0.13760 0.14025 -1.35491 D53 -3.05510 -0.00122 0.00148 -0.02389 -0.02233 -3.07742 D54 -0.06139 0.00151 0.00499 0.00139 0.00630 -0.05509 D55 -3.14070 0.00003 -0.00075 0.00274 0.00199 -3.13871 D56 -1.05042 -0.00018 -0.00068 0.00126 0.00059 -1.04983 D57 1.05512 0.00016 -0.00021 0.00156 0.00135 1.05647 D58 -3.07329 -0.00136 -0.00823 -0.01266 -0.02095 -3.09424 D59 -0.01034 0.00139 0.01043 0.00100 0.01148 0.00114 D60 3.14111 -0.00011 0.00038 -0.00296 -0.00257 3.13854 D61 -1.05165 -0.00017 0.00027 -0.00272 -0.00245 -1.05410 D62 1.05207 0.00016 0.00030 -0.00094 -0.00064 1.05143 D63 -3.08406 -0.00020 0.00044 -0.00616 -0.00571 -3.08977 D64 0.07086 -0.00018 -0.00037 -0.00394 -0.00430 0.06656 D65 0.01021 -0.00010 -0.00052 -0.00111 -0.00163 0.00858 D66 -3.11805 -0.00008 -0.00133 0.00111 -0.00022 -3.11827 D67 3.09266 0.00010 -0.00049 0.00455 0.00406 3.09672 D68 -0.06927 0.00019 0.00079 0.00321 0.00400 -0.06527 D69 -0.00149 0.00004 0.00049 -0.00048 0.00001 -0.00149 D70 3.11976 0.00012 0.00177 -0.00183 -0.00006 3.11970 D71 -0.00891 0.00008 -0.00002 0.00207 0.00206 -0.00686 D72 -3.14019 0.00003 0.00013 0.00020 0.00033 -3.13986 D73 3.11929 0.00006 0.00079 -0.00015 0.00064 3.11993 D74 -0.01199 0.00001 0.00094 -0.00202 -0.00109 -0.01307 D75 -0.00124 0.00000 0.00060 -0.00142 -0.00082 -0.00207 D76 -3.13427 -0.00008 0.00066 -0.00386 -0.00320 -3.13748 D77 3.12998 0.00006 0.00046 0.00046 0.00091 3.13090 D78 -0.00305 -0.00003 0.00051 -0.00198 -0.00147 -0.00452 D79 0.00989 -0.00007 -0.00063 -0.00015 -0.00079 0.00910 D80 -3.13230 -0.00006 -0.00038 -0.00076 -0.00114 -3.13344 D81 -3.14026 0.00002 -0.00069 0.00228 0.00159 -3.13867 D82 0.00073 0.00003 -0.00043 0.00167 0.00124 0.00197 D83 -0.00855 0.00005 0.00009 0.00112 0.00120 -0.00735 D84 -3.12972 -0.00005 -0.00120 0.00245 0.00124 -3.12847 D85 3.13364 0.00004 -0.00017 0.00172 0.00155 3.13519 D86 0.01247 -0.00006 -0.00146 0.00305 0.00159 0.01407 D87 3.13637 -0.00004 -0.00031 0.00405 0.00374 3.14011 D88 -0.02211 0.00004 0.00076 0.00228 0.00304 -0.01908 D89 -0.00342 -0.00009 -0.00140 0.00091 -0.00049 -0.00392 D90 3.12128 -0.00002 -0.00032 -0.00087 -0.00119 3.12009 D91 -3.13356 0.00001 0.00048 -0.00531 -0.00483 -3.13839 D92 0.00980 -0.00011 0.00238 -0.01417 -0.01179 -0.00199 D93 0.00625 0.00007 0.00156 -0.00221 -0.00065 0.00560 D94 -3.13357 -0.00005 0.00346 -0.01107 -0.00761 -3.14118 D95 -0.00186 0.00007 0.00023 0.00156 0.00180 -0.00007 D96 3.13372 0.00011 0.00011 0.00234 0.00246 3.13617 D97 -3.12646 -0.00000 -0.00085 0.00331 0.00247 -3.12400 D98 0.00912 0.00003 -0.00097 0.00409 0.00313 0.01224 D99 0.00439 -0.00003 0.00080 -0.00274 -0.00194 0.00244 D100 -3.14077 -0.00009 -0.00000 -0.00188 -0.00189 3.14053 D101 -3.13118 -0.00006 0.00092 -0.00352 -0.00260 -3.13378 D102 0.00685 -0.00012 0.00012 -0.00266 -0.00254 0.00431 D103 -0.00158 0.00001 -0.00064 0.00145 0.00081 -0.00077 D104 3.13500 -0.00007 -0.00116 0.00240 0.00124 3.13624 D105 -3.13960 0.00007 0.00016 0.00059 0.00075 -3.13885 D106 -0.00302 -0.00000 -0.00036 0.00154 0.00118 -0.00185 D107 -0.00380 -0.00003 -0.00055 0.00104 0.00049 -0.00331 D108 3.13601 0.00010 -0.00245 0.00994 0.00748 -3.13969 D109 -3.14040 0.00005 -0.00003 0.00010 0.00007 -3.14033 D110 -0.00059 0.00017 -0.00194 0.00900 0.00706 0.00647 Item Value Threshold Converged? Maximum Force 0.004564 0.000450 NO RMS Force 0.000701 0.000300 NO Maximum Displacement 0.608354 0.001800 NO RMS Displacement 0.073555 0.001200 NO Predicted change in Energy=-5.541793D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006364 0.040144 0.169916 2 6 0 0.019992 0.162130 1.669926 3 6 0 1.135245 0.144551 2.398404 4 6 0 2.524937 0.019285 1.825239 5 6 0 2.510639 -0.211047 0.321964 6 6 0 1.387753 -0.137775 -0.419482 7 6 0 1.335060 -0.380857 -1.907681 8 8 0 0.818050 -1.366110 -2.392213 9 8 0 1.788692 0.670678 -2.605550 10 6 0 1.693629 0.548391 -4.034670 11 1 0 2.103364 1.476396 -4.433632 12 1 0 2.271880 -0.311803 -4.382356 13 1 0 0.651007 0.424195 -4.338738 14 6 0 3.849376 -0.605551 -0.223933 15 8 0 4.827916 -0.774127 0.476102 16 8 0 3.861632 -0.813507 -1.559493 17 6 0 5.115436 -1.251888 -2.104747 18 1 0 4.942285 -1.370058 -3.174641 19 1 0 5.895056 -0.508772 -1.917846 20 1 0 5.416418 -2.202285 -1.656199 21 1 0 3.017148 -0.848458 2.284818 22 6 0 3.362874 1.245705 2.215347 23 6 0 4.330938 1.152241 3.219235 24 6 0 5.052534 2.277187 3.620823 25 6 0 4.819650 3.511932 3.015494 26 6 0 3.862193 3.613429 2.004348 27 6 0 3.137385 2.489045 1.611703 28 1 0 2.401870 2.571332 0.815484 29 1 0 3.678960 4.569942 1.521315 30 1 0 5.383610 4.388147 3.324600 31 1 0 5.802730 2.185099 4.402114 32 1 0 4.530968 0.188293 3.680586 33 1 0 1.079866 0.248298 3.480207 34 1 0 -0.948743 0.277771 2.152301 35 1 0 -0.536402 -0.887291 -0.099104 36 6 0 -0.786299 1.180748 -0.492072 37 6 0 -0.593184 2.511898 -0.103808 38 6 0 -1.307595 3.541883 -0.714837 39 6 0 -2.227276 3.255639 -1.725009 40 6 0 -2.429428 1.932138 -2.117544 41 6 0 -1.714770 0.903147 -1.503176 42 1 0 -1.874426 -0.126845 -1.813744 43 1 0 -3.146911 1.697794 -2.899764 44 1 0 -2.784699 4.058457 -2.200420 45 1 0 -1.148638 4.569203 -0.397252 46 1 0 0.109613 2.739442 0.693580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505193 0.000000 3 C 2.506059 1.332208 0.000000 4 C 3.024568 2.513816 1.508460 0.000000 5 C 2.534072 2.856499 2.515902 1.520886 0.000000 6 C 1.524010 2.515221 2.843228 2.521235 1.347584 7 C 2.508598 3.850131 4.342619 3.938351 2.526289 8 O 3.036728 4.412866 5.033162 4.756016 3.400851 9 O 3.364968 4.654741 5.073791 4.538531 3.141494 10 C 4.563643 5.957573 6.469878 5.942185 4.497168 11 H 5.263688 6.581880 7.027643 6.440059 5.062512 12 H 5.102690 6.475008 6.890494 6.221567 4.711453 13 H 4.572481 6.047388 6.760308 6.455244 5.058053 14 C 3.929220 4.340532 3.847832 2.518664 1.498617 15 O 4.911929 5.041619 4.263218 2.784491 2.389684 16 O 4.322149 5.112652 4.900613 3.733190 2.393328 17 C 5.751198 6.497011 6.170116 4.875589 3.709076 18 H 6.137088 7.074348 6.917111 5.724740 4.413893 19 H 6.283854 6.916545 6.458533 5.064310 4.069357 20 H 6.145710 6.765721 6.346328 5.041473 4.040013 21 H 3.795267 3.222161 2.130852 1.098391 2.125003 22 C 4.121763 3.556189 2.491662 1.535718 2.536401 23 C 5.417314 4.686675 3.449877 2.547244 3.683235 24 C 6.519629 5.797063 4.624672 3.835491 4.851289 25 C 6.590981 6.005701 5.029403 4.345227 5.142685 26 C 5.576669 5.175501 4.429970 3.839037 4.391324 27 C 4.237809 3.890509 3.181841 2.553509 3.057243 28 H 3.552922 3.493947 3.162157 2.747306 2.827901 29 H 5.993910 5.730527 5.179175 4.704531 5.065695 30 H 7.609794 7.026063 6.075734 5.432039 6.198577 31 H 7.500526 6.708003 5.473947 4.698399 5.764286 32 H 5.738827 4.938860 3.629991 2.737706 3.939739 33 H 3.490165 2.099494 1.088177 2.208980 3.497515 34 H 2.207803 1.088351 2.102694 3.498605 3.944161 35 H 1.101566 2.130804 3.177522 3.727837 3.149455 36 C 1.532157 2.522286 3.622277 4.205141 3.670089 37 C 2.555161 3.007246 3.853941 4.433624 4.150835 38 C 3.839032 4.344228 5.215516 5.792149 5.453289 39 C 4.343109 5.113277 6.163437 6.757350 6.217383 40 C 3.831887 4.845361 6.024629 6.614400 5.911743 41 C 2.542177 3.691488 4.890847 5.462113 4.735678 42 H 2.729918 3.975964 5.184011 5.711213 4.878231 43 H 4.694015 5.767982 6.987132 7.570529 6.784621 44 H 5.429961 6.166623 7.199570 7.791860 7.254770 45 H 4.705193 5.006118 5.710461 6.255907 6.062868 46 H 2.752068 2.757502 3.269832 3.809684 3.822095 6 7 8 9 10 6 C 0.000000 7 C 1.508841 0.000000 8 O 2.392705 1.213587 0.000000 9 O 2.365004 1.341093 2.266311 0.000000 10 C 3.692421 2.348651 2.670135 1.437489 0.000000 11 H 4.385321 3.228019 3.728171 2.022395 1.090066 12 H 4.064030 2.646964 2.680644 2.087050 1.093249 13 H 4.027303 2.650675 2.649916 2.087826 1.093134 14 C 2.513293 3.034350 3.803791 3.398129 4.527753 15 O 3.611334 4.247013 4.965551 4.562995 5.649768 16 O 2.806478 2.586888 3.203464 2.755743 3.561110 17 C 4.239928 3.884427 4.308504 3.874828 4.321386 18 H 4.663059 3.949149 4.197799 3.799160 3.869607 19 H 4.764296 4.561801 5.170691 4.327386 4.821880 20 H 4.692740 4.476419 4.731373 4.723937 5.204085 21 H 3.236238 4.541488 5.194094 5.266173 6.605969 22 C 3.571757 4.874125 5.875995 5.103896 6.506562 23 C 4.854558 6.132775 7.083136 6.373620 7.742039 24 C 5.965461 7.172807 8.207379 7.211190 8.536835 25 C 6.074318 7.178706 8.309716 6.989676 8.261924 26 C 5.105813 6.135526 7.307007 5.848961 7.111038 27 C 3.753280 4.885773 6.022697 4.786508 6.142646 28 H 3.145287 4.155614 5.319892 3.961306 5.302631 29 H 5.583809 6.462375 7.664021 5.984011 7.140265 30 H 7.104152 8.155422 9.307940 7.868271 9.083971 31 H 6.937978 8.146024 9.144451 8.216649 9.525904 32 H 5.176550 6.462699 7.285658 6.875193 8.228325 33 H 3.930829 5.430497 6.095915 6.141440 7.545869 34 H 3.499423 4.704572 5.145533 5.503188 6.733051 35 H 2.089686 2.651376 2.705949 3.757074 4.745830 36 C 2.543674 2.990438 3.559629 3.370095 4.370346 37 C 3.323331 3.916645 4.718826 3.914350 4.953438 38 C 4.570779 4.877950 5.605387 4.626620 5.384202 39 C 5.127192 5.093889 5.574920 4.856478 5.295019 40 C 4.662492 4.423275 4.636809 4.429669 4.752865 41 C 3.447254 3.333730 3.514982 3.680152 4.260458 42 H 3.547662 3.220893 3.019907 3.831636 4.256698 43 H 5.484915 5.039155 5.036470 5.049922 5.102937 44 H 6.179762 6.063466 6.514792 5.705881 5.978332 45 H 5.346907 5.740492 6.563206 5.357517 6.121783 46 H 3.339300 4.243176 5.184550 4.240678 5.446665 11 12 13 14 15 11 H 0.000000 12 H 1.796853 0.000000 13 H 1.795959 1.780681 0.000000 14 C 5.010451 4.457271 5.312396 0.000000 15 O 6.049258 5.509236 6.485771 1.214910 0.000000 16 O 4.073798 3.278350 4.423146 1.351709 2.253642 17 C 4.683996 3.762589 5.266032 2.357567 2.640399 18 H 4.212698 3.116014 4.794739 3.238147 3.700830 19 H 4.964574 4.386344 5.850743 2.657727 2.634424 20 H 5.676544 4.570993 6.066593 2.656419 2.632997 21 H 7.167811 6.730129 7.147710 2.654324 2.560441 22 C 6.771152 6.866279 7.140387 3.100633 3.041553 23 C 7.977062 8.010451 8.437706 3.895785 3.388608 24 C 8.614703 8.859220 9.282328 4.953778 4.387510 25 C 8.186030 8.708632 8.999801 5.328131 4.981856 26 C 7.007708 7.663323 7.792153 4.771288 4.745399 27 C 6.216167 6.672526 6.771516 3.667836 3.846529 28 H 5.370401 5.945326 5.851642 3.642561 4.146442 29 H 6.893034 7.788751 7.790759 5.464491 5.565217 30 H 8.912265 9.548275 9.840588 6.315297 5.922145 31 H 9.605101 9.791237 10.297743 5.744878 5.012070 32 H 8.566971 8.388362 8.911750 4.042279 3.359040 33 H 8.073699 7.972109 7.832672 4.703180 4.910996 34 H 7.357076 7.309019 6.686869 5.426665 6.106220 35 H 5.598527 5.154017 4.593956 4.396591 5.396256 36 C 4.896269 5.168605 4.175531 4.975163 6.023148 37 C 5.204902 5.872636 4.882739 5.428560 6.365735 38 C 5.452551 6.412038 5.166116 6.636004 7.595445 39 C 5.408954 6.326969 4.809695 7.354436 8.417817 40 C 5.110594 5.680400 4.086156 7.031999 8.168226 41 C 4.847095 5.065487 3.723803 5.905282 7.038290 42 H 5.025635 4.880967 3.613454 5.959746 7.112226 43 H 5.474226 5.966561 4.256393 7.836677 9.005817 44 H 5.962167 7.030576 5.439149 8.346881 9.405825 45 H 6.036003 7.169743 5.996259 7.196407 8.064312 46 H 5.644345 6.304809 5.565761 5.100651 5.886837 16 17 18 19 20 16 O 0.000000 17 C 1.435794 0.000000 18 H 2.021451 1.090238 0.000000 19 H 2.087126 1.093143 1.796976 0.000000 20 H 2.086963 1.093178 1.795291 1.779196 0.000000 21 H 3.936128 4.881992 5.812393 5.104912 4.808425 22 C 4.328803 5.288919 6.195864 5.154942 5.576249 23 C 5.188512 5.894070 6.900536 5.620946 6.016724 24 C 6.148684 6.726105 7.713163 6.256857 6.931453 25 C 6.368495 6.999882 7.884582 6.454487 7.404939 26 C 5.683197 6.490500 7.267989 6.042241 7.045406 27 C 4.635501 5.631987 6.407764 5.389748 6.154816 28 H 4.385038 5.523424 6.157058 5.400045 6.163127 29 H 6.205342 7.007531 7.676691 6.521675 7.679740 30 H 7.295751 7.833244 8.694356 7.191984 8.260945 31 H 6.949838 7.390838 8.413484 6.870761 7.490095 32 H 5.376806 5.990476 7.042143 5.804229 5.914402 33 H 5.853566 7.051815 7.862847 7.273114 7.154978 34 H 6.173169 7.565487 8.111465 8.001396 7.821165 35 H 4.634748 6.008229 6.301429 6.694382 6.292045 36 C 5.169111 6.583990 6.820518 7.037600 7.160573 37 C 5.746540 7.124478 7.425700 7.383255 7.794149 38 C 6.812032 8.134336 8.320986 8.350642 8.893480 39 C 7.325309 8.624235 8.654543 8.954343 9.392536 40 C 6.886758 8.189210 8.146417 8.677267 8.880518 41 C 5.834924 7.187335 7.230328 7.750802 7.779523 42 H 5.782605 7.085802 7.061527 7.779561 7.582130 43 H 7.564565 8.809033 8.655770 9.358968 9.491453 44 H 8.265624 9.519509 9.493375 9.812114 10.332056 45 H 7.444943 8.720050 8.949193 8.815423 9.515144 46 H 5.637147 6.987104 7.430063 7.130343 7.622618 21 22 23 24 25 21 H 0.000000 22 C 2.123647 0.000000 23 C 2.569431 1.397738 0.000000 24 C 3.961990 2.427811 1.395520 0.000000 25 C 4.774506 2.810376 2.418365 1.394724 0.000000 26 C 4.549858 2.428982 2.784442 2.411524 1.396224 27 C 3.406827 1.400402 2.407441 2.783746 2.418045 28 H 3.772595 2.154166 3.393102 3.870720 3.401534 29 H 5.511805 3.410592 3.871522 3.398730 2.157111 30 H 5.839805 3.897275 3.404454 2.157200 1.086899 31 H 4.630861 3.408416 2.152247 1.087055 2.156304 32 H 2.305357 2.151624 1.087222 2.153852 3.401802 33 H 2.526835 2.794068 3.384477 4.462987 4.985303 34 H 4.124833 4.419380 5.456929 6.493809 6.669278 35 H 4.279288 5.011059 6.233944 7.422128 7.598761 36 C 5.127866 4.954793 6.321449 7.225653 7.011712 37 C 5.480148 4.757323 6.094116 6.767725 6.326839 38 C 6.853936 5.972579 7.278761 7.800554 7.173520 39 C 7.773436 7.128536 8.478207 9.084654 8.496895 40 C 7.535098 7.266079 8.648237 9.435448 9.021805 41 C 6.309364 6.302954 7.675532 8.598823 8.361984 42 H 6.422339 6.748836 8.091568 9.126701 9.020693 43 H 8.447421 8.291324 9.677706 10.492124 10.086995 44 H 8.823639 8.074852 9.404841 9.923811 9.237455 45 H 7.341548 6.182642 7.401375 7.736459 6.955941 46 H 4.884550 3.889824 5.168919 5.763237 5.307775 26 27 28 29 30 26 C 0.000000 27 C 1.394186 0.000000 28 H 2.152186 1.087069 0.000000 29 H 1.087111 2.152116 2.474591 0.000000 30 H 2.158232 3.403840 4.299680 2.488115 0.000000 31 H 3.399279 3.870767 4.957715 4.300799 2.487995 32 H 3.871510 3.393495 4.291939 4.958549 4.300290 33 H 4.609079 3.570104 3.774245 5.410097 5.973673 34 H 5.856075 4.677438 4.274823 6.343226 7.639907 35 H 6.635407 5.274772 4.629469 7.083532 8.637044 36 C 5.810208 4.640346 3.715891 5.956417 7.932349 37 C 5.050552 4.106172 3.133525 5.012763 7.141174 38 C 5.841728 5.126315 4.128436 5.560846 7.861643 39 C 7.149668 6.364032 5.324601 6.866560 9.203625 40 C 7.707219 6.723604 5.687940 7.583648 9.833233 41 C 7.123964 5.980046 5.010563 7.189246 9.264968 42 H 7.840681 6.610206 5.699097 8.001408 9.973305 43 H 8.766271 7.776362 6.734620 8.624830 10.897270 44 H 7.877772 7.215707 6.181239 7.476083 9.866905 45 H 5.638228 5.170392 4.250685 5.194864 7.520321 46 H 4.069867 3.173807 2.301643 4.095866 6.120093 31 32 33 34 35 31 H 0.000000 32 H 2.474916 0.000000 33 H 5.187152 3.457435 0.000000 34 H 7.367628 5.689543 2.424760 0.000000 35 H 8.359732 6.412579 4.088197 2.568310 0.000000 36 C 8.269043 6.831498 4.486763 2.799011 2.119825 37 C 7.830571 6.780686 4.557208 3.194960 3.399666 38 C 8.864579 8.040841 5.843464 4.359322 4.537780 39 C 10.157199 9.181663 6.861163 5.053303 4.760933 40 C 10.504207 9.225314 6.818012 4.812581 3.950548 41 C 9.645136 8.148107 5.750906 3.786872 2.562350 42 H 10.144984 8.444883 6.074084 4.092690 2.304035 43 H 11.560751 10.223963 7.789141 5.689619 4.619645 44 H 10.993037 10.152999 7.856316 6.050661 5.825014 45 H 8.777208 8.251003 6.218612 4.995655 5.498822 46 H 6.817045 5.914300 3.861668 3.050870 3.768139 36 37 38 39 40 36 C 0.000000 37 C 1.400000 0.000000 38 C 2.428237 1.394493 0.000000 39 C 2.811000 2.419029 1.395779 0.000000 40 C 2.430354 2.786224 2.411924 1.395207 0.000000 41 C 1.400518 2.409204 2.783918 2.417868 1.395352 42 H 2.154214 3.395353 3.871493 3.401995 2.154004 43 H 3.411277 3.873197 3.399656 2.157002 1.086999 44 H 3.897854 3.404463 2.157694 1.086855 2.157387 45 H 3.409092 2.151080 1.086974 2.156815 3.399109 46 H 2.153591 1.086981 2.153144 3.402511 3.873098 41 42 43 44 45 41 C 0.000000 42 H 1.087578 0.000000 43 H 2.152429 2.475472 0.000000 44 H 3.403950 4.300566 2.488576 0.000000 45 H 3.870857 4.958435 4.301238 2.487764 0.000000 46 H 3.395009 4.294029 4.960051 4.300242 2.474093 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.321821 -0.446353 1.481778 2 6 0 0.396947 -1.423916 2.156005 3 6 0 -0.932073 -1.345213 2.108150 4 6 0 -1.695768 -0.281252 1.359680 5 6 0 -0.778770 0.774283 0.761304 6 6 0 0.564271 0.663733 0.763145 7 6 0 1.502794 1.700878 0.197366 8 8 0 2.205360 2.399732 0.897936 9 8 0 1.563599 1.647473 -1.141283 10 6 0 2.500569 2.550837 -1.751524 11 1 0 2.415989 2.376360 -2.824207 12 1 0 2.246952 3.585490 -1.505833 13 1 0 3.515540 2.339989 -1.404652 14 6 0 -1.518793 1.973576 0.251484 15 8 0 -2.721889 2.105333 0.357344 16 8 0 -0.724023 2.924908 -0.287428 17 6 0 -1.396752 4.113566 -0.730183 18 1 0 -0.613976 4.760602 -1.126701 19 1 0 -2.129974 3.872773 -1.504370 20 1 0 -1.909219 4.597098 0.105648 21 1 0 -2.367305 0.229151 2.063237 22 6 0 -2.597011 -0.933129 0.300791 23 6 0 -3.974734 -1.039405 0.511169 24 6 0 -4.790271 -1.685368 -0.418943 25 6 0 -4.237064 -2.227640 -1.578752 26 6 0 -2.863413 -2.117342 -1.803164 27 6 0 -2.050704 -1.478638 -0.867581 28 1 0 -0.983732 -1.384906 -1.053336 29 1 0 -2.424107 -2.530151 -2.707824 30 1 0 -4.871583 -2.727666 -2.305876 31 1 0 -5.859979 -1.756961 -0.239254 32 1 0 -4.414391 -0.600931 1.403634 33 1 0 -1.539701 -2.094461 2.611683 34 1 0 0.879444 -2.234276 2.699165 35 1 0 1.905007 0.078160 2.255230 36 6 0 2.345502 -1.142835 0.579284 37 6 0 1.960119 -2.156208 -0.306466 38 6 0 2.900574 -2.781728 -1.124317 39 6 0 4.242700 -2.402529 -1.068603 40 6 0 4.637884 -1.395666 -0.187320 41 6 0 3.695221 -0.772707 0.631408 42 1 0 4.007694 0.012885 1.315536 43 1 0 5.681380 -1.096214 -0.132441 44 1 0 4.975681 -2.890869 -1.705404 45 1 0 2.584424 -3.570160 -1.802504 46 1 0 0.919185 -2.467147 -0.342545 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2792444 0.1749987 0.1323699 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2324.7836820778 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.49D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133847/Gau-95070.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999961 -0.003798 -0.004170 -0.006832 Ang= -1.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.26162377 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000534482 -0.000715827 0.001013935 2 6 -0.000573318 -0.000113356 -0.000076301 3 6 0.000185987 0.000410757 0.000169229 4 6 0.000491866 -0.000043996 -0.000418474 5 6 0.000823605 0.000538276 -0.000432781 6 6 0.002141879 -0.001149579 -0.001741323 7 6 -0.002019265 0.000558550 0.002040019 8 8 0.000806500 0.000705348 -0.001059985 9 8 -0.001267598 0.000803796 -0.001279620 10 6 -0.000294488 -0.000503145 0.000650829 11 1 -0.000021757 -0.000029210 -0.000076551 12 1 0.000187572 0.000088518 -0.000068170 13 1 -0.000039024 0.000129844 -0.000000198 14 6 -0.002024629 -0.000369685 -0.000769497 15 8 0.000842655 -0.000244929 0.000351099 16 8 0.001091831 -0.000560758 0.001642521 17 6 0.000233090 -0.000126482 0.000645310 18 1 0.000049809 0.000003162 0.000020317 19 1 -0.000103030 0.000068460 -0.000129188 20 1 -0.000017208 -0.000059215 -0.000088047 21 1 0.000017441 0.000081992 -0.000045627 22 6 -0.000816890 0.000136670 -0.000348814 23 6 0.000350998 -0.000128383 0.000417834 24 6 0.000250098 -0.000575194 0.000448689 25 6 0.000086910 0.000804460 -0.000197548 26 6 0.000287198 0.000525158 0.000303736 27 6 -0.000369206 -0.000511116 -0.000760634 28 1 0.000231635 0.000203035 0.000269175 29 1 -0.000029503 -0.000049680 -0.000054622 30 1 0.000000076 -0.000049180 -0.000009522 31 1 -0.000011946 0.000017778 -0.000037692 32 1 -0.000097655 0.000021961 0.000105015 33 1 0.000018619 -0.000113427 -0.000007906 34 1 0.000151535 -0.000305973 0.000026369 35 1 -0.000570638 -0.000041619 0.000245243 36 6 -0.000585611 -0.000044862 -0.000857577 37 6 0.000643694 0.000185606 0.000995989 38 6 0.000051409 0.000447172 0.000187426 39 6 -0.000274308 0.000337644 -0.000445805 40 6 -0.000169514 0.000284436 -0.000484355 41 6 0.000114603 -0.000699919 -0.000081014 42 1 0.000082245 0.000180998 0.000052479 43 1 -0.000062542 -0.000003286 0.000095666 44 1 -0.000051738 -0.000044049 0.000085593 45 1 0.000045655 0.000003311 -0.000081393 46 1 -0.000321522 -0.000054063 -0.000213828 ------------------------------------------------------------------- Cartesian Forces: Max 0.002141879 RMS 0.000588056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004879658 RMS 0.000761916 Search for a local minimum. Step number 15 out of a maximum of 248 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 14 15 DE= -2.68D-04 DEPred=-5.54D-04 R= 4.84D-01 Trust test= 4.84D-01 RLast= 2.64D-01 DXMaxT set to 1.59D+00 ITU= 0 1 1 1 1 1 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00410 0.00531 0.00767 0.00980 0.01131 Eigenvalues --- 0.01480 0.01504 0.01506 0.01662 0.01765 Eigenvalues --- 0.01811 0.01904 0.01946 0.02042 0.02174 Eigenvalues --- 0.02183 0.02297 0.02781 0.02814 0.02826 Eigenvalues --- 0.02830 0.02840 0.02848 0.02849 0.02860 Eigenvalues --- 0.02861 0.02862 0.02862 0.02864 0.02866 Eigenvalues --- 0.02867 0.02869 0.02929 0.04500 0.05370 Eigenvalues --- 0.05615 0.06247 0.06427 0.06593 0.06735 Eigenvalues --- 0.07028 0.10308 0.10339 0.10749 0.10756 Eigenvalues --- 0.14918 0.15956 0.15993 0.15996 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16010 Eigenvalues --- 0.16020 0.16033 0.16123 0.16343 0.17607 Eigenvalues --- 0.20457 0.20957 0.21305 0.21994 0.22000 Eigenvalues --- 0.22004 0.22007 0.22708 0.23484 0.23736 Eigenvalues --- 0.23988 0.24548 0.25006 0.25029 0.25189 Eigenvalues --- 0.25552 0.26291 0.27218 0.28178 0.29784 Eigenvalues --- 0.30101 0.30948 0.31749 0.31865 0.31926 Eigenvalues --- 0.31931 0.31939 0.31950 0.32011 0.32036 Eigenvalues --- 0.32300 0.32809 0.33175 0.33204 0.33234 Eigenvalues --- 0.33245 0.33252 0.33255 0.33267 0.33290 Eigenvalues --- 0.33318 0.33592 0.33919 0.35880 0.38755 Eigenvalues --- 0.43347 0.44788 0.46824 0.50360 0.50371 Eigenvalues --- 0.50392 0.50532 0.50605 0.52389 0.53071 Eigenvalues --- 0.55673 0.55999 0.56478 0.56579 0.56749 Eigenvalues --- 0.56854 0.56923 0.57134 0.57903 0.74425 Eigenvalues --- 0.96109 0.98248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 RFO step: Lambda=-4.89055855D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.78887 0.21113 Iteration 1 RMS(Cart)= 0.03893829 RMS(Int)= 0.00028189 Iteration 2 RMS(Cart)= 0.00050460 RMS(Int)= 0.00000935 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84440 -0.00048 -0.00006 -0.00088 -0.00093 2.84347 R2 2.87996 0.00104 0.00122 0.00255 0.00377 2.88373 R3 2.08166 0.00025 -0.00009 0.00066 0.00058 2.08223 R4 2.89536 0.00103 -0.00097 0.00431 0.00334 2.89870 R5 2.51751 -0.00036 -0.00008 0.00033 0.00025 2.51776 R6 2.05668 -0.00016 0.00018 -0.00038 -0.00019 2.05649 R7 2.85058 -0.00011 -0.00001 -0.00041 -0.00042 2.85016 R8 2.05636 -0.00002 0.00008 0.00005 0.00013 2.05649 R9 2.87406 0.00027 -0.00028 0.00022 -0.00006 2.87399 R10 2.07566 -0.00008 -0.00013 -0.00017 -0.00030 2.07536 R11 2.90209 0.00029 -0.00025 0.00096 0.00071 2.90279 R12 2.54657 0.00224 -0.00074 0.00000 -0.00074 2.54582 R13 2.83198 -0.00021 -0.00240 0.00294 0.00054 2.83251 R14 2.85130 -0.00039 -0.00138 0.00140 0.00002 2.85132 R15 2.29335 -0.00049 -0.00003 -0.00078 -0.00080 2.29254 R16 2.53430 0.00030 -0.00132 0.00234 0.00102 2.53531 R17 2.71646 -0.00047 -0.00001 0.00025 0.00023 2.71669 R18 2.05993 -0.00001 -0.00000 0.00007 0.00007 2.05999 R19 2.06594 0.00005 0.00008 0.00004 0.00012 2.06606 R20 2.06572 0.00002 0.00014 -0.00013 0.00001 2.06573 R21 2.29585 0.00092 -0.00015 0.00027 0.00012 2.29597 R22 2.55436 -0.00195 0.00012 -0.00218 -0.00205 2.55230 R23 2.71326 0.00001 -0.00037 0.00150 0.00113 2.71439 R24 2.06025 -0.00003 0.00004 0.00003 0.00007 2.06032 R25 2.06574 -0.00005 0.00016 -0.00024 -0.00008 2.06566 R26 2.06581 0.00001 0.00023 -0.00024 -0.00001 2.06579 R27 2.64134 0.00077 -0.00044 0.00119 0.00075 2.64209 R28 2.64638 0.00030 -0.00033 0.00011 -0.00022 2.64616 R29 2.63715 0.00018 -0.00024 -0.00026 -0.00050 2.63665 R30 2.05455 0.00001 0.00003 0.00014 0.00017 2.05472 R31 2.63565 0.00068 -0.00036 0.00078 0.00042 2.63607 R32 2.05424 -0.00004 0.00008 -0.00002 0.00006 2.05430 R33 2.63848 0.00015 -0.00030 -0.00026 -0.00056 2.63792 R34 2.05394 -0.00004 0.00005 0.00000 0.00005 2.05400 R35 2.63463 0.00079 -0.00036 0.00100 0.00065 2.63528 R36 2.05434 -0.00001 0.00009 0.00003 0.00012 2.05446 R37 2.05426 -0.00034 -0.00002 -0.00052 -0.00054 2.05372 R38 2.64562 0.00065 -0.00006 0.00027 0.00021 2.64582 R39 2.64660 0.00028 -0.00042 0.00033 -0.00009 2.64651 R40 2.63521 0.00054 -0.00045 0.00055 0.00010 2.63531 R41 2.05410 -0.00038 -0.00010 -0.00055 -0.00064 2.05346 R42 2.63764 0.00051 -0.00024 0.00032 0.00008 2.63772 R43 2.05408 -0.00001 0.00008 0.00004 0.00012 2.05420 R44 2.63656 0.00034 -0.00046 0.00024 -0.00022 2.63634 R45 2.05386 -0.00004 0.00005 0.00001 0.00006 2.05392 R46 2.63683 0.00074 -0.00017 0.00057 0.00040 2.63724 R47 2.05413 -0.00003 0.00007 0.00004 0.00011 2.05424 R48 2.05523 -0.00020 0.00003 -0.00029 -0.00026 2.05496 A1 1.95935 0.00090 -0.00016 0.00130 0.00113 1.96049 A2 1.89656 -0.00000 -0.00032 -0.00003 -0.00037 1.89619 A3 1.95968 -0.00041 0.00166 -0.00306 -0.00139 1.95829 A4 1.82081 0.00003 -0.00037 0.00342 0.00305 1.82387 A5 1.96651 -0.00061 -0.00075 -0.00025 -0.00100 1.96551 A6 1.85075 0.00011 -0.00023 -0.00099 -0.00122 1.84953 A7 2.16340 -0.00023 0.00035 -0.00141 -0.00107 2.16234 A8 2.02052 0.00020 -0.00065 0.00194 0.00129 2.02181 A9 2.09923 0.00003 0.00031 -0.00056 -0.00025 2.09899 A10 2.17069 0.00023 -0.00031 0.00028 -0.00005 2.17065 A11 2.09411 -0.00009 0.00035 -0.00044 -0.00009 2.09402 A12 2.01811 -0.00014 -0.00006 0.00035 0.00028 2.01839 A13 1.96003 0.00063 0.00014 0.00076 0.00089 1.96092 A14 1.89596 -0.00048 0.00067 -0.00318 -0.00250 1.89346 A15 1.91754 -0.00004 -0.00017 0.00255 0.00238 1.91991 A16 1.87353 -0.00016 -0.00048 0.00082 0.00034 1.87387 A17 1.95752 -0.00004 0.00047 -0.00013 0.00034 1.95785 A18 1.85470 0.00003 -0.00066 -0.00113 -0.00179 1.85291 A19 2.14532 -0.00057 0.00057 -0.00137 -0.00084 2.14447 A20 1.97308 -0.00397 0.00008 -0.00272 -0.00267 1.97041 A21 2.16308 0.00451 -0.00071 0.00338 0.00265 2.16572 A22 2.16012 -0.00098 -0.00048 -0.00121 -0.00170 2.15842 A23 1.94799 -0.00385 -0.00211 0.00042 -0.00170 1.94629 A24 2.16883 0.00488 0.00212 0.00221 0.00434 2.17317 A25 2.14060 0.00121 -0.00399 0.01022 0.00625 2.14685 A26 1.95532 0.00074 0.00382 -0.00759 -0.00375 1.95157 A27 2.18084 -0.00205 -0.00053 -0.00277 -0.00328 2.17756 A28 2.01338 -0.00106 -0.00012 -0.00160 -0.00173 2.01165 A29 1.84065 0.00005 -0.00001 0.00008 0.00006 1.84071 A30 1.92638 0.00007 -0.00007 0.00008 0.00001 1.92638 A31 1.92760 -0.00001 -0.00019 -0.00052 -0.00071 1.92689 A32 1.93332 -0.00015 0.00029 -0.00079 -0.00050 1.93282 A33 1.93203 -0.00011 -0.00002 -0.00028 -0.00030 1.93173 A34 1.90353 0.00014 0.00001 0.00137 0.00137 1.90490 A35 2.14856 -0.00130 0.00035 -0.00137 -0.00099 2.14756 A36 1.99162 0.00311 0.00008 0.00233 0.00245 1.99408 A37 2.14203 -0.00184 -0.00083 -0.00062 -0.00141 2.14062 A38 2.01541 -0.00122 -0.00027 -0.00119 -0.00146 2.01396 A39 1.84115 0.00001 0.00020 -0.00016 0.00004 1.84120 A40 1.92869 -0.00008 -0.00020 -0.00039 -0.00059 1.92810 A41 1.92842 0.00010 0.00025 -0.00047 -0.00022 1.92821 A42 1.93343 -0.00009 -0.00003 -0.00024 -0.00027 1.93315 A43 1.93067 -0.00007 0.00013 -0.00024 -0.00011 1.93056 A44 1.90127 0.00012 -0.00033 0.00142 0.00109 1.90236 A45 2.10243 -0.00054 0.00012 -0.00251 -0.00240 2.10004 A46 2.10793 0.00073 -0.00019 0.00320 0.00302 2.11095 A47 2.07200 -0.00018 0.00003 -0.00056 -0.00053 2.07146 A48 2.10703 0.00020 -0.00005 0.00073 0.00068 2.10771 A49 2.08459 -0.00010 -0.00005 -0.00031 -0.00036 2.08423 A50 2.09147 -0.00010 0.00011 -0.00041 -0.00031 2.09116 A51 2.09718 -0.00003 0.00002 -0.00023 -0.00021 2.09698 A52 2.08907 0.00003 -0.00001 0.00025 0.00024 2.08931 A53 2.09690 -0.00001 -0.00001 -0.00003 -0.00003 2.09686 A54 2.08653 -0.00012 0.00002 -0.00036 -0.00034 2.08619 A55 2.09858 0.00004 0.00001 0.00005 0.00005 2.09864 A56 2.09806 0.00008 -0.00003 0.00032 0.00029 2.09835 A57 2.09652 0.00019 -0.00007 0.00074 0.00067 2.09719 A58 2.09593 -0.00002 -0.00001 0.00010 0.00008 2.09601 A59 2.09074 -0.00017 0.00008 -0.00084 -0.00076 2.08999 A60 2.10706 -0.00006 0.00005 -0.00032 -0.00027 2.10679 A61 2.08504 0.00026 -0.00023 0.00144 0.00121 2.08624 A62 2.09092 -0.00020 0.00019 -0.00112 -0.00093 2.08999 A63 2.11506 -0.00051 0.00044 -0.00174 -0.00131 2.11376 A64 2.09652 0.00047 -0.00029 0.00157 0.00128 2.09780 A65 2.07160 0.00003 -0.00015 0.00018 0.00003 2.07163 A66 2.10610 -0.00003 0.00007 -0.00013 -0.00006 2.10603 A67 2.08480 0.00005 -0.00037 0.00057 0.00020 2.08501 A68 2.09215 -0.00002 0.00030 -0.00043 -0.00013 2.09202 A69 2.09810 0.00002 -0.00003 0.00017 0.00014 2.09824 A70 2.08878 0.00001 0.00015 -0.00012 0.00003 2.08882 A71 2.09629 -0.00004 -0.00012 -0.00005 -0.00017 2.09612 A72 2.08705 -0.00005 0.00007 -0.00025 -0.00018 2.08687 A73 2.09789 0.00003 -0.00006 0.00016 0.00010 2.09799 A74 2.09824 0.00002 -0.00000 0.00008 0.00007 2.09831 A75 2.09608 0.00009 -0.00007 0.00031 0.00023 2.09631 A76 2.09740 -0.00005 0.00004 -0.00017 -0.00013 2.09728 A77 2.08969 -0.00005 0.00003 -0.00015 -0.00011 2.08958 A78 2.10743 -0.00007 0.00012 -0.00028 -0.00016 2.10727 A79 2.08426 -0.00000 -0.00005 0.00004 -0.00001 2.08425 A80 2.09148 0.00007 -0.00007 0.00023 0.00017 2.09165 D1 0.02265 0.00006 -0.00486 0.01619 0.01132 0.03397 D2 -3.12739 -0.00011 -0.00327 0.01218 0.00891 -3.11848 D3 2.02741 0.00059 -0.00559 0.02106 0.01546 2.04287 D4 -1.12262 0.00043 -0.00400 0.01705 0.01305 -1.10958 D5 -2.21418 0.00049 -0.00510 0.01802 0.01291 -2.20127 D6 0.91897 0.00032 -0.00351 0.01401 0.01050 0.92947 D7 0.02733 0.00030 0.00340 -0.00302 0.00038 0.02771 D8 3.05339 0.00100 -0.00050 0.01022 0.00968 3.06307 D9 -2.02309 -0.00016 0.00408 -0.00567 -0.00157 -2.02466 D10 1.00298 0.00054 0.00018 0.00757 0.00772 1.01070 D11 2.26054 -0.00002 0.00491 -0.00634 -0.00142 2.25913 D12 -0.99658 0.00068 0.00102 0.00689 0.00788 -0.98870 D13 0.79887 0.00004 -0.00230 -0.01108 -0.01338 0.78550 D14 -2.34026 -0.00002 -0.00320 -0.01008 -0.01328 -2.35353 D15 -1.43417 -0.00033 -0.00286 -0.01005 -0.01291 -1.44708 D16 1.70989 -0.00038 -0.00376 -0.00905 -0.01281 1.69708 D17 2.86767 -0.00013 -0.00191 -0.01342 -0.01534 2.85233 D18 -0.27146 -0.00018 -0.00282 -0.01242 -0.01524 -0.28670 D19 0.01508 -0.00021 0.00338 -0.01380 -0.01042 0.00466 D20 3.13042 -0.00004 0.00227 -0.00459 -0.00231 3.12811 D21 -3.11771 -0.00004 0.00172 -0.00963 -0.00791 -3.12563 D22 -0.00237 0.00014 0.00061 -0.00042 0.00019 -0.00218 D23 -0.08948 -0.00004 -0.00003 -0.00206 -0.00209 -0.09157 D24 -2.15903 0.00009 0.00005 -0.00147 -0.00142 -2.16046 D25 2.10207 0.00034 0.00056 0.00027 0.00083 2.10290 D26 3.07733 -0.00021 0.00103 -0.01090 -0.00987 3.06746 D27 1.00777 -0.00007 0.00111 -0.01031 -0.00920 0.99857 D28 -1.01430 0.00018 0.00162 -0.00857 -0.00695 -1.02126 D29 0.13750 0.00036 -0.00132 0.01499 0.01367 0.15117 D30 -2.94340 0.00078 -0.00028 0.02756 0.02725 -2.91615 D31 2.22021 0.00004 -0.00073 0.01206 0.01133 2.23155 D32 -0.86069 0.00046 0.00031 0.02463 0.02492 -0.83577 D33 -2.03207 -0.00004 -0.00157 0.01112 0.00955 -2.02251 D34 1.17021 0.00038 -0.00053 0.02369 0.02314 1.19335 D35 1.81809 -0.00059 -0.00277 -0.01565 -0.01842 1.79966 D36 -1.27937 -0.00063 -0.00190 -0.01898 -0.02088 -1.30025 D37 -2.27211 0.00017 -0.00237 -0.01282 -0.01520 -2.28730 D38 0.91362 0.00014 -0.00150 -0.01615 -0.01765 0.89597 D39 -0.22989 -0.00002 -0.00311 -0.01259 -0.01569 -0.24558 D40 2.95584 -0.00006 -0.00223 -0.01592 -0.01815 2.93769 D41 -0.11322 -0.00047 -0.00051 -0.01230 -0.01281 -0.12602 D42 -3.12477 -0.00062 0.00423 -0.02705 -0.02284 3.13557 D43 2.96106 -0.00125 -0.00163 -0.02648 -0.02812 2.93293 D44 -0.05050 -0.00141 0.00311 -0.04123 -0.03816 -0.08865 D45 0.04832 -0.00041 0.00785 -0.00866 -0.00082 0.04750 D46 -3.13968 -0.00103 0.00091 -0.00062 0.00029 -3.13939 D47 -3.03187 0.00023 0.00885 0.00425 0.01310 -3.01877 D48 0.06332 -0.00040 0.00191 0.01229 0.01421 0.07753 D49 -1.12262 -0.00072 -0.01988 -0.01193 -0.03180 -1.15442 D50 1.90290 -0.00174 -0.02545 -0.01344 -0.03892 1.86398 D51 1.90276 -0.00048 -0.02404 0.00112 -0.02289 1.87987 D52 -1.35491 -0.00151 -0.02961 -0.00040 -0.03001 -1.38492 D53 -3.07742 0.00043 0.00471 0.00128 0.00596 -3.07146 D54 -0.05509 -0.00036 -0.00133 0.00074 -0.00056 -0.05565 D55 -3.13871 -0.00005 -0.00042 -0.00166 -0.00208 -3.14080 D56 -1.04983 -0.00016 -0.00012 -0.00252 -0.00264 -1.05247 D57 1.05647 0.00005 -0.00029 -0.00110 -0.00139 1.05508 D58 -3.09424 0.00036 0.00442 -0.00216 0.00227 -3.09197 D59 0.00114 -0.00024 -0.00242 0.00583 0.00339 0.00453 D60 3.13854 0.00001 0.00054 -0.00220 -0.00166 3.13688 D61 -1.05410 -0.00014 0.00052 -0.00279 -0.00228 -1.05638 D62 1.05143 0.00003 0.00014 -0.00157 -0.00144 1.04999 D63 -3.08977 -0.00007 0.00121 -0.00335 -0.00214 -3.09191 D64 0.06656 -0.00011 0.00091 -0.00391 -0.00300 0.06357 D65 0.00858 -0.00001 0.00034 0.00001 0.00035 0.00893 D66 -3.11827 -0.00005 0.00005 -0.00055 -0.00051 -3.11878 D67 3.09672 0.00002 -0.00086 0.00246 0.00161 3.09833 D68 -0.06527 0.00005 -0.00084 0.00294 0.00210 -0.06317 D69 -0.00149 -0.00001 -0.00000 -0.00076 -0.00076 -0.00225 D70 3.11970 0.00002 0.00001 -0.00028 -0.00027 3.11944 D71 -0.00686 -0.00000 -0.00043 0.00037 -0.00007 -0.00693 D72 -3.13986 0.00000 -0.00007 0.00007 -0.00000 -3.13986 D73 3.11993 0.00004 -0.00014 0.00093 0.00080 3.12073 D74 -0.01307 0.00005 0.00023 0.00063 0.00086 -0.01221 D75 -0.00207 0.00002 0.00017 0.00000 0.00017 -0.00189 D76 -3.13748 0.00001 0.00068 -0.00065 0.00003 -3.13745 D77 3.13090 0.00002 -0.00019 0.00030 0.00011 3.13101 D78 -0.00452 0.00001 0.00031 -0.00035 -0.00004 -0.00455 D79 0.00910 -0.00003 0.00017 -0.00074 -0.00058 0.00852 D80 -3.13344 -0.00000 0.00024 0.00011 0.00035 -3.13309 D81 -3.13867 -0.00002 -0.00034 -0.00009 -0.00043 -3.13910 D82 0.00197 0.00001 -0.00026 0.00076 0.00050 0.00247 D83 -0.00735 0.00003 -0.00025 0.00113 0.00088 -0.00647 D84 -3.12847 -0.00000 -0.00026 0.00062 0.00036 -3.12811 D85 3.13519 -0.00001 -0.00033 0.00028 -0.00005 3.13514 D86 0.01407 -0.00004 -0.00034 -0.00023 -0.00056 0.01350 D87 3.14011 -0.00009 -0.00079 -0.00101 -0.00180 3.13830 D88 -0.01908 -0.00009 -0.00064 -0.00075 -0.00139 -0.02047 D89 -0.00392 -0.00004 0.00010 -0.00200 -0.00190 -0.00581 D90 3.12009 -0.00004 0.00025 -0.00174 -0.00149 3.11860 D91 -3.13839 0.00009 0.00102 0.00048 0.00150 -3.13689 D92 -0.00199 0.00005 0.00249 -0.00259 -0.00010 -0.00208 D93 0.00560 0.00004 0.00014 0.00146 0.00160 0.00720 D94 -3.14118 -0.00000 0.00161 -0.00161 0.00000 -3.14118 D95 -0.00007 0.00002 -0.00038 0.00152 0.00114 0.00107 D96 3.13617 0.00004 -0.00052 0.00204 0.00152 3.13769 D97 -3.12400 0.00002 -0.00052 0.00125 0.00073 -3.12327 D98 0.01224 0.00003 -0.00066 0.00177 0.00111 0.01335 D99 0.00244 -0.00000 0.00041 -0.00047 -0.00006 0.00238 D100 3.14053 -0.00006 0.00040 -0.00223 -0.00184 3.13869 D101 -3.13378 -0.00002 0.00055 -0.00099 -0.00044 -3.13421 D102 0.00431 -0.00007 0.00054 -0.00275 -0.00221 0.00209 D103 -0.00077 -0.00000 -0.00017 -0.00007 -0.00024 -0.00100 D104 3.13624 -0.00006 -0.00026 -0.00178 -0.00204 3.13420 D105 -3.13885 0.00005 -0.00016 0.00170 0.00154 -3.13731 D106 -0.00185 -0.00001 -0.00025 -0.00001 -0.00026 -0.00211 D107 -0.00331 -0.00002 -0.00010 -0.00045 -0.00055 -0.00386 D108 -3.13969 0.00003 -0.00158 0.00264 0.00106 -3.13863 D109 -3.14033 0.00004 -0.00001 0.00126 0.00125 -3.13909 D110 0.00647 0.00009 -0.00149 0.00434 0.00285 0.00932 Item Value Threshold Converged? Maximum Force 0.004880 0.000450 NO RMS Force 0.000762 0.000300 NO Maximum Displacement 0.186650 0.001800 NO RMS Displacement 0.038931 0.001200 NO Predicted change in Energy=-2.480123D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002159 0.027113 0.164804 2 6 0 0.025753 0.141738 1.664945 3 6 0 1.141582 0.137043 2.392976 4 6 0 2.531864 0.022627 1.819560 5 6 0 2.520206 -0.216045 0.317598 6 6 0 1.398980 -0.142959 -0.425663 7 6 0 1.345977 -0.365172 -1.917121 8 8 0 0.859025 -1.355606 -2.420787 9 8 0 1.755765 0.716261 -2.597228 10 6 0 1.649959 0.617867 -4.027560 11 1 0 2.020654 1.567989 -4.412495 12 1 0 2.256457 -0.213031 -4.397830 13 1 0 0.609147 0.461405 -4.322826 14 6 0 3.856288 -0.635895 -0.216555 15 8 0 4.826709 -0.814873 0.492256 16 8 0 3.877618 -0.852792 -1.549476 17 6 0 5.129726 -1.317813 -2.077870 18 1 0 4.965825 -1.442100 -3.148564 19 1 0 5.919665 -0.586204 -1.889150 20 1 0 5.408958 -2.269549 -1.618246 21 1 0 3.030513 -0.838403 2.284411 22 6 0 3.362065 1.256495 2.204161 23 6 0 4.316530 1.175625 3.222610 24 6 0 5.033984 2.304522 3.619587 25 6 0 4.811031 3.531742 2.995009 26 6 0 3.867689 3.620704 1.969921 27 6 0 3.146854 2.491982 1.581216 28 1 0 2.423101 2.565999 0.773874 29 1 0 3.692276 4.570836 1.471496 30 1 0 5.371816 4.411323 3.300409 31 1 0 5.773291 2.221789 4.412266 32 1 0 4.508504 0.217658 3.699783 33 1 0 1.085179 0.236510 3.475197 34 1 0 -0.944033 0.242728 2.148269 35 1 0 -0.527929 -0.899135 -0.109405 36 6 0 -0.780451 1.171420 -0.491708 37 6 0 -0.600829 2.498449 -0.083005 38 6 0 -1.314361 3.532108 -0.688964 39 6 0 -2.220604 3.253788 -1.713452 40 6 0 -2.410083 1.934434 -2.125382 41 6 0 -1.696128 0.901474 -1.516397 42 1 0 -1.845176 -0.125063 -1.842790 43 1 0 -3.118479 1.705929 -2.917627 44 1 0 -2.778585 4.059282 -2.183725 45 1 0 -1.165063 4.556239 -0.356524 46 1 0 0.090543 2.719728 0.725592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504699 0.000000 3 C 2.505019 1.332339 0.000000 4 C 3.022854 2.513700 1.508237 0.000000 5 C 2.534371 2.857560 2.516439 1.520851 0.000000 6 C 1.526004 2.517429 2.844184 2.520292 1.347193 7 C 2.508813 3.851122 4.344068 3.939480 2.528838 8 O 3.054736 4.430529 5.047787 4.762191 3.399541 9 O 3.343484 4.635638 5.061112 4.537783 3.154327 10 C 4.543144 5.938801 6.458554 5.943137 4.509229 11 H 5.234529 6.553556 7.009622 6.441117 5.079972 12 H 5.094817 6.469864 6.890613 6.227947 4.722800 13 H 4.549271 6.024611 6.744679 6.451223 5.064052 14 C 3.929291 4.337943 3.844049 2.516647 1.498902 15 O 4.908406 5.033833 4.254296 2.780190 2.389363 16 O 4.328068 5.114534 4.899856 3.731999 2.394573 17 C 5.755898 6.495344 6.165254 4.871922 3.709684 18 H 6.146135 7.076914 6.915720 5.722923 4.415715 19 H 6.293787 6.920960 6.456760 5.059881 4.069775 20 H 6.139006 6.750744 6.331831 5.034903 4.038472 21 H 3.796417 3.220713 2.128694 1.098231 2.125111 22 C 4.118170 3.558710 2.493866 1.536093 2.536970 23 C 5.411383 4.680386 3.441982 2.546171 3.688173 24 C 6.514706 5.794881 4.620967 3.835068 4.855458 25 C 6.589215 6.013326 5.035006 4.346283 5.144154 26 C 5.578053 5.191983 4.443706 3.840989 4.389365 27 C 4.239212 3.907932 3.197781 2.555921 3.053331 28 H 3.560600 3.523965 3.188041 2.752095 2.820884 29 H 5.997486 5.753063 5.197469 4.706794 5.061567 30 H 7.608321 7.034522 6.081758 5.433129 6.200111 31 H 7.494231 6.701386 5.465933 4.697370 5.769913 32 H 5.730578 4.923554 3.612534 2.735028 3.947226 33 H 3.489338 2.099614 1.088245 2.209022 3.497790 34 H 2.208144 1.088249 2.102580 3.498336 3.944969 35 H 1.101870 2.130328 3.181642 3.732678 3.152788 36 C 1.533924 2.522174 3.617395 4.199180 3.670745 37 C 2.555877 3.000337 3.839625 4.423032 4.155698 38 C 3.840200 4.339517 5.201584 5.779498 5.455797 39 C 4.345107 5.113173 6.154766 6.746001 6.216123 40 C 3.834284 4.849086 6.021669 6.606089 5.907661 41 C 2.544626 3.696350 4.890822 5.456821 4.731792 42 H 2.732442 3.984440 5.189522 5.709037 4.871562 43 H 4.696614 5.773461 6.986561 7.563123 6.779044 44 H 5.431990 6.166338 7.190122 7.779572 7.253429 45 H 4.706079 4.999220 5.692948 6.241494 6.067153 46 H 2.751813 2.744562 3.248864 3.798838 3.832556 6 7 8 9 10 6 C 0.000000 7 C 1.508851 0.000000 8 O 2.396369 1.213162 0.000000 9 O 2.362467 1.341630 2.264489 0.000000 10 C 3.689920 2.347920 2.664938 1.437611 0.000000 11 H 4.382767 3.227878 3.723398 2.022572 1.090101 12 H 4.064269 2.646893 2.677124 2.087210 1.093312 13 H 4.022060 2.648314 2.642295 2.087432 1.093139 14 C 2.514970 3.044154 3.789487 3.450815 4.578599 15 O 3.611560 4.257091 4.951841 4.617356 5.707295 16 O 2.812555 2.604255 3.181809 2.839361 3.642280 17 C 4.246002 3.905141 4.284614 3.973765 4.433614 18 H 4.671652 3.972345 4.171684 3.907298 4.001383 19 H 4.772300 4.579111 5.146328 4.419937 4.924730 20 H 4.693033 4.497087 4.709698 4.818639 5.317145 21 H 3.238834 4.551316 5.207855 5.279429 6.623265 22 C 3.567653 4.866146 5.871833 5.091698 6.494113 23 C 4.853933 6.133113 7.085860 6.374877 7.745106 24 C 5.963847 7.168250 8.204447 7.205421 8.530844 25 C 6.070134 7.163907 8.296709 6.966685 8.234047 26 C 5.098873 6.111901 7.286566 5.809893 7.064356 27 C 3.745069 4.862597 6.004509 4.748443 6.100113 28 H 3.134671 4.122306 5.294448 3.902716 5.238963 29 H 5.574790 6.430554 7.635437 5.929784 7.073658 30 H 7.099896 8.139097 9.292731 7.842922 9.052163 31 H 6.937736 8.145834 9.145402 8.218280 9.529170 32 H 5.178657 6.472316 7.297618 6.890466 8.248835 33 H 3.931816 5.432046 6.111351 6.128148 7.533643 34 H 3.501941 4.705431 5.165459 5.480227 6.708979 35 H 2.093992 2.657908 2.733952 3.743532 4.732487 36 C 2.545952 2.985734 3.577022 3.327578 4.326149 37 C 3.330718 3.918463 4.738158 3.879568 4.915501 38 C 4.575769 4.875916 5.622505 4.582154 5.331624 39 C 5.128126 5.085160 5.588466 4.799127 5.223451 40 C 4.659781 4.409030 4.647439 4.365876 4.672855 41 C 3.443869 3.319544 3.527200 3.621887 4.193170 42 H 3.540215 3.201037 3.026718 3.774094 4.188214 43 H 5.480484 5.022135 5.043846 4.984010 5.015360 44 H 6.180749 6.054658 6.527589 5.648638 5.903818 45 H 5.353649 5.741173 6.580883 5.319532 6.075494 46 H 3.351473 4.251665 5.205633 4.222319 5.426053 11 12 13 14 15 11 H 0.000000 12 H 1.796622 0.000000 13 H 1.795807 1.781606 0.000000 14 C 5.082575 4.496814 5.348780 0.000000 15 O 6.132582 5.557099 6.527000 1.214974 0.000000 16 O 4.183942 3.339248 4.483468 1.350621 2.251862 17 C 4.841969 3.854665 5.351737 2.356088 2.636345 18 H 4.396839 3.226756 4.897231 3.236930 3.697071 19 H 5.119580 4.455539 5.934801 2.656608 2.630197 20 H 5.832249 4.679061 6.149069 2.654119 2.628557 21 H 7.187426 6.755931 7.155983 2.641543 2.537458 22 C 6.758443 6.853332 7.128273 3.112115 3.060452 23 C 7.982470 8.015197 8.437323 3.914241 3.417192 24 C 8.610284 8.850521 9.276756 4.974838 4.421967 25 C 8.155590 8.671981 8.979617 5.347418 5.015684 26 C 6.954165 7.605383 7.758732 4.785336 4.772584 27 C 6.168198 6.622605 6.739504 3.676804 3.865622 28 H 5.296830 5.873440 5.804833 3.645147 4.157756 29 H 6.814159 7.706877 7.743854 5.475990 5.590323 30 H 8.877146 9.505420 9.818278 6.335635 5.957852 31 H 9.611771 9.793583 10.298988 5.767776 5.048149 32 H 8.591964 8.415970 8.923376 4.060990 3.384612 33 H 8.053796 7.972361 7.815776 4.697783 4.899223 34 H 7.320472 7.300840 6.658472 5.422864 6.096094 35 H 5.576608 5.158888 4.571315 4.393419 5.388992 36 C 4.834876 5.137831 4.136734 4.984119 6.029409 37 C 5.146106 5.842424 4.856920 5.450489 6.384919 38 C 5.370732 6.366513 5.131671 6.658155 7.616053 39 C 5.302360 6.266482 4.755389 7.368782 8.431119 40 C 4.999659 5.617136 4.014264 7.036875 8.172017 41 C 4.758791 5.016742 3.658415 5.906133 7.037608 42 H 4.941098 4.833152 3.538110 5.950822 7.102276 43 H 5.353909 5.896045 4.173562 7.837557 9.005984 44 H 5.848646 6.964666 5.384905 8.362774 9.421187 45 H 5.960648 7.126352 5.970514 7.224390 8.091391 46 H 5.608188 6.288220 5.554772 5.131148 5.914314 16 17 18 19 20 16 O 0.000000 17 C 1.436391 0.000000 18 H 2.022019 1.090273 0.000000 19 H 2.087199 1.093101 1.796800 0.000000 20 H 2.087326 1.093171 1.795246 1.779848 0.000000 21 H 3.926384 4.864774 5.798888 5.082265 4.789146 22 C 4.336436 5.299762 6.205330 5.166435 5.588699 23 C 5.203838 5.913849 6.918520 5.639519 6.041234 24 C 6.166444 6.752148 7.736258 6.283861 6.964024 25 C 6.383396 7.025230 7.906109 6.483946 7.436035 26 C 5.691961 6.508940 7.282635 6.066391 7.067215 27 C 4.639263 5.642272 6.415331 5.404363 6.166510 28 H 4.381975 5.526505 6.157582 5.408700 6.166044 29 H 6.210987 7.024276 7.689101 6.546011 7.699634 30 H 7.311971 7.861774 8.718752 7.225437 8.296300 31 H 6.970580 7.420567 8.440511 6.900296 7.528076 32 H 5.394311 6.010395 7.061429 5.820114 5.939566 33 H 5.850781 7.043496 7.858203 7.268103 7.135724 34 H 6.174286 7.562149 8.113045 8.006137 7.801196 35 H 4.635169 6.004932 6.301796 6.696034 6.277042 36 C 5.187862 6.606238 6.849018 7.066373 7.170644 37 C 5.782546 7.168166 7.477514 7.435999 7.823574 38 C 6.850144 8.183951 8.380520 8.410235 8.928930 39 C 7.353856 8.663700 8.703774 9.002243 9.419476 40 C 6.901846 8.211461 8.176301 8.705981 8.892022 41 C 5.843388 7.199498 7.248305 7.768682 7.781259 42 H 5.776331 7.080055 7.058992 7.778660 7.567807 43 H 7.573920 8.825027 8.678675 9.380814 9.497894 44 H 8.296733 9.563773 9.548404 9.865438 10.363866 45 H 7.490619 8.780199 9.020163 8.887465 9.560391 46 H 5.681617 7.039496 7.489878 7.193380 7.659765 21 22 23 24 25 21 H 0.000000 22 C 2.122490 0.000000 23 C 2.567172 1.398136 0.000000 24 C 3.959113 2.428396 1.395256 0.000000 25 C 4.772145 2.810996 2.418185 1.394946 0.000000 26 C 4.547902 2.428994 2.783721 2.411220 1.395928 27 C 3.405802 1.400287 2.407304 2.784126 2.418553 28 H 3.773675 2.154571 3.393306 3.870810 3.401223 29 H 5.509867 3.410381 3.870859 3.398626 2.156947 30 H 5.837258 3.897923 3.404324 2.157456 1.086927 31 H 4.627675 3.409036 2.152182 1.087087 2.156510 32 H 2.302824 2.151834 1.087313 2.153501 3.401674 33 H 2.521454 2.800020 3.374517 4.459886 4.997110 34 H 4.121213 4.424176 5.449591 6.492493 6.682466 35 H 4.289120 5.013121 6.235042 7.423186 7.600958 36 C 5.125394 4.943216 6.306774 7.210709 6.999499 37 C 5.470456 4.741108 6.071028 6.745215 6.311109 38 C 6.842533 5.951264 7.249852 7.769946 7.147873 39 C 7.765511 7.106551 8.450893 9.053809 8.467040 40 C 7.532263 7.247222 8.626943 9.410408 8.995237 41 C 6.309869 6.289189 7.660640 8.581450 8.343513 42 H 6.427674 6.738091 8.081875 9.113907 9.004534 43 H 8.446593 8.272373 9.657282 10.466907 10.058330 44 H 8.814600 8.050884 9.374679 9.889077 9.203253 45 H 7.326634 6.159571 7.367946 7.701161 6.927920 46 H 4.871718 3.876864 5.145709 5.743275 5.300248 26 27 28 29 30 26 C 0.000000 27 C 1.394528 0.000000 28 H 2.151689 1.086784 0.000000 29 H 1.087174 2.152013 2.473228 0.000000 30 H 2.158165 3.404402 4.299247 2.488217 0.000000 31 H 3.399019 3.871177 4.957837 4.300787 2.488266 32 H 3.870890 3.393371 4.292383 4.957989 4.300191 33 H 4.632601 3.595111 3.809685 5.440419 5.986224 34 H 5.881769 4.702771 4.315570 6.378551 7.654709 35 H 6.638825 5.278438 4.636368 7.087310 8.639143 36 C 5.802052 4.632993 3.716085 5.951091 7.920070 37 C 5.043968 4.100586 3.143717 5.014182 7.125944 38 C 5.825045 5.112535 4.128181 5.550942 7.835374 39 C 7.125249 6.343879 5.312611 6.844024 9.171889 40 C 7.682801 6.702931 5.671351 7.558236 9.804700 41 C 7.106664 5.964846 4.998402 7.171235 9.245350 42 H 7.823322 6.594931 5.683919 7.981187 9.955716 43 H 8.738480 7.753184 6.713867 8.594096 10.865921 44 H 7.849718 7.193194 6.167238 7.449455 9.829990 45 H 5.622826 5.158355 4.256029 5.189954 7.491659 46 H 4.077614 3.181980 2.338117 4.117700 6.114165 31 32 33 34 35 31 H 0.000000 32 H 2.474644 0.000000 33 H 5.176661 3.430735 0.000000 34 H 7.359675 5.669037 2.424558 0.000000 35 H 8.360087 6.412706 4.091599 2.563998 0.000000 36 C 8.252500 6.815519 4.482295 2.803338 2.120641 37 C 7.804704 6.754019 4.540903 3.191340 3.398468 38 C 8.830305 8.009521 5.827435 4.359708 4.537651 39 C 10.123823 9.154348 6.852317 5.060534 4.762865 40 C 10.478121 9.205797 6.816619 4.824444 3.954210 41 C 9.627278 8.134715 5.752726 3.798600 2.566419 42 H 10.132842 8.438413 6.082656 4.108026 2.310617 43 H 11.535034 10.206661 7.790901 5.703725 4.624221 44 H 10.955275 10.123014 7.846379 6.057874 5.827019 45 H 8.736806 8.213786 6.197236 4.992917 5.498010 46 H 6.792137 5.884262 3.836144 3.038074 3.765090 36 37 38 39 40 36 C 0.000000 37 C 1.400110 0.000000 38 C 2.428337 1.394548 0.000000 39 C 2.811220 2.419207 1.395820 0.000000 40 C 2.430388 2.786183 2.411735 1.395093 0.000000 41 C 1.400472 2.409278 2.783995 2.418116 1.395565 42 H 2.154050 3.395299 3.871431 3.402103 2.154183 43 H 3.411328 3.873207 3.399516 2.156869 1.087056 44 H 3.898104 3.404680 2.157817 1.086886 2.157354 45 H 3.409282 2.151203 1.087037 2.156803 3.398940 46 H 2.153534 1.086642 2.152832 3.402287 3.872709 41 42 43 44 45 41 C 0.000000 42 H 1.087440 0.000000 43 H 2.152598 2.475703 0.000000 44 H 3.404232 4.300725 2.488455 0.000000 45 H 3.871000 4.958440 4.301086 2.487786 0.000000 46 H 3.394813 4.293767 4.959703 4.300050 2.473923 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.317532 -0.414277 1.493133 2 6 0 0.397434 -1.386195 2.180818 3 6 0 -0.931909 -1.321550 2.119222 4 6 0 -1.698736 -0.274327 1.351056 5 6 0 -0.787886 0.785597 0.751138 6 6 0 0.555371 0.682782 0.755393 7 6 0 1.493049 1.706940 0.165060 8 8 0 2.178547 2.443535 0.842764 9 8 0 1.581563 1.591699 -1.168678 10 6 0 2.525481 2.473760 -1.799323 11 1 0 2.466902 2.248746 -2.864338 12 1 0 2.258120 3.516582 -1.608610 13 1 0 3.533630 2.287073 -1.420197 14 6 0 -1.536994 1.985462 0.255287 15 8 0 -2.739727 2.110890 0.373032 16 8 0 -0.753999 2.943684 -0.285922 17 6 0 -1.439768 4.131991 -0.711205 18 1 0 -0.665838 4.787458 -1.111320 19 1 0 -2.179670 3.892243 -1.479278 20 1 0 -1.945411 4.605192 0.134626 21 1 0 -2.382253 0.234771 2.043685 22 6 0 -2.585328 -0.944556 0.290712 23 6 0 -3.960852 -1.078038 0.502606 24 6 0 -4.765479 -1.737461 -0.427166 25 6 0 -4.203835 -2.266672 -1.589219 26 6 0 -2.833153 -2.129491 -1.815118 27 6 0 -2.030798 -1.476706 -0.879807 28 1 0 -0.966594 -1.362624 -1.068366 29 1 0 -2.387144 -2.531482 -2.721444 30 1 0 -4.829835 -2.777299 -2.316402 31 1 0 -5.833350 -1.829951 -0.245906 32 1 0 -4.407366 -0.650597 1.397127 33 1 0 -1.536904 -2.066752 2.631992 34 1 0 0.882359 -2.181002 2.744215 35 1 0 1.899948 0.121968 2.259521 36 6 0 2.345016 -1.121373 0.600264 37 6 0 1.964363 -2.159998 -0.258031 38 6 0 2.905539 -2.793871 -1.068683 39 6 0 4.243833 -2.398956 -1.032290 40 6 0 4.634353 -1.367857 -0.177531 41 6 0 3.691023 -0.736084 0.634006 42 1 0 3.999708 0.069004 1.296633 43 1 0 5.675246 -1.057153 -0.136353 44 1 0 4.977657 -2.894956 -1.662217 45 1 0 2.593005 -3.600921 -1.726439 46 1 0 0.927193 -2.483498 -0.278429 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2784763 0.1753015 0.1325074 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2324.1990118870 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.50D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133847/Gau-95070.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004528 0.001095 -0.002231 Ang= 0.59 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.26186822 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239713 0.000391593 0.000140726 2 6 -0.000036784 -0.000052031 0.000148189 3 6 -0.000097191 0.000248253 0.000189665 4 6 0.000383453 -0.000244118 -0.000115895 5 6 0.001027241 -0.000550095 0.000106447 6 6 0.001058853 -0.000877641 -0.001588182 7 6 -0.002076558 -0.000124392 0.001926858 8 8 0.000485451 0.000199455 -0.000611053 9 8 0.000714962 0.000226793 -0.000649989 10 6 -0.000209223 -0.000316401 0.000374172 11 1 -0.000012493 -0.000024432 -0.000016489 12 1 0.000048044 0.000125910 -0.000032737 13 1 0.000036218 0.000074865 -0.000012098 14 6 -0.001715571 0.001070108 -0.000630682 15 8 0.000793749 -0.000367267 0.000733001 16 8 -0.000125896 0.000139943 0.000337985 17 6 0.000002646 0.000007892 0.000301953 18 1 -0.000042549 0.000001818 0.000064920 19 1 -0.000057401 0.000003877 -0.000069538 20 1 -0.000038665 0.000043316 -0.000052310 21 1 -0.000001377 0.000068886 -0.000106874 22 6 -0.000522423 -0.000092579 -0.000437862 23 6 0.000217760 -0.000320180 0.000361545 24 6 0.000275670 -0.000335356 0.000451498 25 6 0.000160695 0.000661275 -0.000049654 26 6 0.000100813 0.000511679 0.000084447 27 6 -0.000310610 -0.000378268 -0.000600386 28 1 0.000027334 0.000132188 0.000100873 29 1 -0.000016740 -0.000071587 -0.000018482 30 1 -0.000009087 -0.000068053 -0.000027514 31 1 -0.000031914 0.000004876 -0.000052397 32 1 -0.000070799 0.000043780 0.000063619 33 1 0.000042497 -0.000052507 -0.000039952 34 1 0.000066790 -0.000185901 -0.000062225 35 1 -0.000096541 -0.000065052 0.000051777 36 6 -0.000357563 -0.000231985 -0.000315736 37 6 0.000465111 0.000146403 0.000732583 38 6 0.000051220 0.000456043 0.000150324 39 6 -0.000285819 0.000391226 -0.000322067 40 6 -0.000253101 0.000056500 -0.000435502 41 6 0.000261844 -0.000557517 -0.000088893 42 1 -0.000035738 0.000047161 0.000041685 43 1 0.000000346 -0.000005138 0.000075584 44 1 0.000005350 -0.000058919 0.000048808 45 1 0.000010488 -0.000042705 -0.000041837 46 1 -0.000072204 -0.000031711 -0.000108304 ------------------------------------------------------------------- Cartesian Forces: Max 0.002076558 RMS 0.000445090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001552455 RMS 0.000241627 Search for a local minimum. Step number 16 out of a maximum of 248 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 14 15 16 DE= -2.44D-04 DEPred=-2.48D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 2.6657D+00 3.6130D-01 Trust test= 9.86D-01 RLast= 1.20D-01 DXMaxT set to 1.59D+00 ITU= 1 0 1 1 1 1 1 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00401 0.00489 0.00841 0.00980 0.01135 Eigenvalues --- 0.01463 0.01504 0.01506 0.01671 0.01778 Eigenvalues --- 0.01806 0.01893 0.01948 0.02159 0.02172 Eigenvalues --- 0.02178 0.02608 0.02809 0.02817 0.02826 Eigenvalues --- 0.02827 0.02841 0.02848 0.02848 0.02860 Eigenvalues --- 0.02861 0.02862 0.02863 0.02864 0.02865 Eigenvalues --- 0.02868 0.02869 0.02961 0.04795 0.05383 Eigenvalues --- 0.05811 0.06238 0.06495 0.06585 0.06728 Eigenvalues --- 0.07118 0.10309 0.10319 0.10752 0.10759 Eigenvalues --- 0.15286 0.15940 0.15977 0.15995 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16008 Eigenvalues --- 0.16019 0.16033 0.16139 0.16356 0.17604 Eigenvalues --- 0.20488 0.20733 0.21429 0.21987 0.21998 Eigenvalues --- 0.22004 0.22007 0.22774 0.23471 0.23716 Eigenvalues --- 0.23949 0.24485 0.24649 0.25006 0.25121 Eigenvalues --- 0.25360 0.26284 0.27167 0.28139 0.29777 Eigenvalues --- 0.30085 0.30694 0.31756 0.31860 0.31890 Eigenvalues --- 0.31932 0.31939 0.31950 0.31978 0.32036 Eigenvalues --- 0.32272 0.32821 0.33174 0.33204 0.33234 Eigenvalues --- 0.33245 0.33252 0.33255 0.33267 0.33290 Eigenvalues --- 0.33317 0.33592 0.33922 0.35508 0.39832 Eigenvalues --- 0.43349 0.45094 0.46590 0.50176 0.50374 Eigenvalues --- 0.50408 0.50540 0.50600 0.51380 0.53083 Eigenvalues --- 0.55555 0.55923 0.56478 0.56586 0.56749 Eigenvalues --- 0.56760 0.56883 0.57154 0.57886 0.73921 Eigenvalues --- 0.96101 0.97958 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 RFO step: Lambda=-9.71785930D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.46515 -0.30817 -0.15698 Iteration 1 RMS(Cart)= 0.02569972 RMS(Int)= 0.00011781 Iteration 2 RMS(Cart)= 0.00022851 RMS(Int)= 0.00001065 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84347 0.00008 -0.00039 0.00048 0.00008 2.84355 R2 2.88373 0.00011 0.00085 -0.00007 0.00078 2.88451 R3 2.08223 0.00009 0.00033 -0.00005 0.00029 2.08252 R4 2.89870 0.00035 0.00228 -0.00076 0.00152 2.90021 R5 2.51776 -0.00003 0.00017 -0.00023 -0.00006 2.51769 R6 2.05649 -0.00010 -0.00023 -0.00019 -0.00042 2.05607 R7 2.85016 0.00008 -0.00019 0.00043 0.00024 2.85040 R8 2.05649 -0.00005 0.00000 -0.00018 -0.00018 2.05630 R9 2.87399 -0.00020 0.00018 -0.00056 -0.00037 2.87362 R10 2.07536 -0.00010 -0.00004 -0.00040 -0.00044 2.07491 R11 2.90279 -0.00006 0.00052 -0.00078 -0.00026 2.90253 R12 2.54582 0.00033 0.00021 0.00020 0.00042 2.54625 R13 2.83251 -0.00155 0.00203 -0.00506 -0.00302 2.82949 R14 2.85132 -0.00096 0.00104 -0.00354 -0.00251 2.84881 R15 2.29254 -0.00010 -0.00035 0.00047 0.00011 2.29266 R16 2.53531 0.00042 0.00146 -0.00032 0.00114 2.53645 R17 2.71669 -0.00029 0.00012 -0.00094 -0.00082 2.71587 R18 2.05999 -0.00002 0.00003 -0.00008 -0.00005 2.05995 R19 2.06606 -0.00006 -0.00000 -0.00026 -0.00026 2.06580 R20 2.06573 -0.00004 -0.00010 -0.00011 -0.00021 2.06552 R21 2.29597 0.00112 0.00017 0.00136 0.00152 2.29749 R22 2.55230 -0.00061 -0.00105 -0.00068 -0.00172 2.55058 R23 2.71439 -0.00023 0.00080 -0.00123 -0.00043 2.71396 R24 2.06032 -0.00006 0.00000 -0.00017 -0.00017 2.06015 R25 2.06566 -0.00005 -0.00015 -0.00011 -0.00027 2.06539 R26 2.06579 -0.00007 -0.00017 -0.00012 -0.00030 2.06550 R27 2.64209 0.00061 0.00068 0.00076 0.00144 2.64353 R28 2.64616 0.00031 0.00014 0.00045 0.00059 2.64675 R29 2.63665 0.00030 -0.00006 0.00056 0.00051 2.63716 R30 2.05472 -0.00002 0.00006 -0.00011 -0.00005 2.05467 R31 2.63607 0.00062 0.00046 0.00092 0.00139 2.63746 R32 2.05430 -0.00006 -0.00003 -0.00020 -0.00023 2.05407 R33 2.63792 0.00030 -0.00004 0.00056 0.00053 2.63845 R34 2.05400 -0.00007 -0.00001 -0.00024 -0.00025 2.05374 R35 2.63528 0.00063 0.00057 0.00087 0.00144 2.63671 R36 2.05446 -0.00005 -0.00001 -0.00018 -0.00019 2.05427 R37 2.05372 -0.00008 -0.00024 -0.00001 -0.00025 2.05347 R38 2.64582 0.00055 0.00014 0.00107 0.00121 2.64703 R39 2.64651 0.00022 0.00027 0.00014 0.00042 2.64693 R40 2.63531 0.00050 0.00038 0.00067 0.00105 2.63636 R41 2.05346 -0.00013 -0.00023 -0.00009 -0.00032 2.05313 R42 2.63772 0.00050 0.00021 0.00088 0.00109 2.63881 R43 2.05420 -0.00005 -0.00000 -0.00019 -0.00019 2.05401 R44 2.63634 0.00042 0.00024 0.00064 0.00088 2.63723 R45 2.05392 -0.00007 -0.00001 -0.00024 -0.00025 2.05367 R46 2.63724 0.00056 0.00032 0.00088 0.00119 2.63843 R47 2.05424 -0.00005 -0.00000 -0.00020 -0.00020 2.05404 R48 2.05496 -0.00005 -0.00014 -0.00008 -0.00022 2.05474 A1 1.96049 0.00014 0.00064 0.00064 0.00125 1.96174 A2 1.89619 -0.00009 0.00007 -0.00037 -0.00030 1.89589 A3 1.95829 0.00011 -0.00188 0.00218 0.00032 1.95861 A4 1.82387 -0.00004 0.00169 -0.00148 0.00022 1.82409 A5 1.96551 -0.00019 0.00009 -0.00232 -0.00222 1.96329 A6 1.84953 0.00005 -0.00040 0.00116 0.00075 1.85029 A7 2.16234 -0.00001 -0.00076 0.00009 -0.00072 2.16162 A8 2.02181 -0.00003 0.00108 -0.00093 0.00018 2.02199 A9 2.09899 0.00004 -0.00034 0.00084 0.00052 2.09951 A10 2.17065 -0.00006 0.00021 -0.00085 -0.00068 2.16997 A11 2.09402 0.00007 -0.00030 0.00095 0.00066 2.09468 A12 2.01839 -0.00001 0.00018 -0.00015 0.00004 2.01843 A13 1.96092 0.00009 0.00031 0.00037 0.00066 1.96159 A14 1.89346 0.00002 -0.00166 0.00154 -0.00011 1.89335 A15 1.91991 -0.00011 0.00123 -0.00217 -0.00094 1.91897 A16 1.87387 -0.00002 0.00052 -0.00059 -0.00006 1.87381 A17 1.95785 -0.00002 -0.00019 -0.00020 -0.00039 1.95747 A18 1.85291 0.00005 -0.00034 0.00123 0.00089 1.85380 A19 2.14447 0.00010 -0.00081 0.00082 -0.00002 2.14446 A20 1.97041 -0.00027 -0.00130 0.00022 -0.00109 1.96932 A21 2.16572 0.00018 0.00176 -0.00035 0.00140 2.16712 A22 2.15842 -0.00026 -0.00043 -0.00086 -0.00136 2.15706 A23 1.94629 -0.00085 0.00078 -0.00472 -0.00397 1.94232 A24 2.17317 0.00112 0.00044 0.00603 0.00645 2.17961 A25 2.14685 0.00083 0.00587 -0.00174 0.00411 2.15096 A26 1.95157 0.00001 -0.00459 0.00451 -0.00010 1.95147 A27 2.17756 -0.00078 -0.00113 -0.00179 -0.00295 2.17462 A28 2.01165 -0.00044 -0.00071 -0.00108 -0.00179 2.00986 A29 1.84071 -0.00002 0.00004 -0.00036 -0.00032 1.84039 A30 1.92638 0.00008 0.00005 0.00059 0.00065 1.92703 A31 1.92689 0.00004 -0.00019 0.00061 0.00042 1.92731 A32 1.93282 -0.00009 -0.00045 -0.00048 -0.00092 1.93189 A33 1.93173 -0.00006 -0.00012 -0.00061 -0.00073 1.93100 A34 1.90490 0.00005 0.00063 0.00022 0.00086 1.90576 A35 2.14756 0.00002 -0.00072 0.00033 -0.00042 2.14714 A36 1.99408 -0.00020 0.00108 -0.00157 -0.00052 1.99355 A37 2.14062 0.00017 -0.00004 0.00080 0.00072 2.14134 A38 2.01396 -0.00032 -0.00048 -0.00095 -0.00143 2.01253 A39 1.84120 -0.00010 -0.00013 -0.00062 -0.00075 1.84044 A40 1.92810 0.00002 -0.00013 0.00026 0.00013 1.92824 A41 1.92821 0.00002 -0.00029 0.00061 0.00033 1.92853 A42 1.93315 -0.00000 -0.00010 -0.00021 -0.00031 1.93284 A43 1.93056 -0.00000 -0.00015 -0.00008 -0.00022 1.93033 A44 1.90236 0.00006 0.00075 0.00002 0.00078 1.90314 A45 2.10004 -0.00022 -0.00120 -0.00021 -0.00142 2.09862 A46 2.11095 0.00022 0.00154 -0.00011 0.00143 2.11238 A47 2.07146 0.00000 -0.00027 0.00024 -0.00003 2.07143 A48 2.10771 0.00005 0.00036 -0.00004 0.00031 2.10803 A49 2.08423 -0.00002 -0.00013 0.00008 -0.00006 2.08417 A50 2.09116 -0.00003 -0.00022 -0.00002 -0.00024 2.09092 A51 2.09698 -0.00002 -0.00011 -0.00001 -0.00012 2.09686 A52 2.08931 0.00001 0.00012 -0.00003 0.00009 2.08940 A53 2.09686 0.00001 -0.00001 0.00004 0.00003 2.09689 A54 2.08619 -0.00005 -0.00017 -0.00014 -0.00031 2.08587 A55 2.09864 0.00001 0.00002 0.00002 0.00004 2.09868 A56 2.09835 0.00004 0.00016 0.00012 0.00027 2.09862 A57 2.09719 0.00010 0.00036 0.00025 0.00062 2.09780 A58 2.09601 0.00001 0.00005 0.00012 0.00017 2.09618 A59 2.08999 -0.00010 -0.00041 -0.00037 -0.00078 2.08920 A60 2.10679 -0.00008 -0.00016 -0.00029 -0.00045 2.10634 A61 2.08624 0.00017 0.00074 0.00060 0.00134 2.08758 A62 2.08999 -0.00009 -0.00057 -0.00028 -0.00086 2.08913 A63 2.11376 -0.00027 -0.00093 -0.00087 -0.00181 2.11195 A64 2.09780 0.00014 0.00081 0.00026 0.00106 2.09886 A65 2.07163 0.00012 0.00012 0.00062 0.00074 2.07237 A66 2.10603 -0.00009 -0.00008 -0.00045 -0.00053 2.10550 A67 2.08501 0.00004 0.00037 -0.00006 0.00031 2.08531 A68 2.09202 0.00005 -0.00028 0.00053 0.00024 2.09226 A69 2.09824 0.00001 0.00009 0.00001 0.00010 2.09834 A70 2.08882 0.00000 -0.00010 0.00010 0.00000 2.08882 A71 2.09612 -0.00001 0.00001 -0.00011 -0.00010 2.09602 A72 2.08687 -0.00002 -0.00013 0.00009 -0.00004 2.08683 A73 2.09799 0.00002 0.00009 -0.00002 0.00007 2.09807 A74 2.09831 0.00000 0.00004 -0.00007 -0.00004 2.09827 A75 2.09631 0.00004 0.00016 0.00006 0.00023 2.09654 A76 2.09728 -0.00001 -0.00009 0.00006 -0.00003 2.09725 A77 2.08958 -0.00003 -0.00008 -0.00013 -0.00021 2.08937 A78 2.10727 -0.00006 -0.00016 -0.00033 -0.00050 2.10677 A79 2.08425 0.00004 0.00003 0.00027 0.00030 2.08454 A80 2.09165 0.00002 0.00013 0.00008 0.00020 2.09185 D1 0.03397 0.00010 0.00888 0.00500 0.01388 0.04785 D2 -3.11848 0.00009 0.00657 0.00567 0.01225 -3.10623 D3 2.04287 0.00007 0.01135 0.00333 0.01467 2.05754 D4 -1.10958 0.00006 0.00904 0.00400 0.01304 -1.09654 D5 -2.20127 0.00015 0.00980 0.00580 0.01559 -2.18567 D6 0.92947 0.00014 0.00749 0.00647 0.01396 0.94344 D7 0.02771 -0.00017 -0.00235 -0.01146 -0.01381 0.01390 D8 3.06307 0.00004 0.00487 -0.00655 -0.00170 3.06137 D9 -2.02466 -0.00011 -0.00376 -0.01046 -0.01422 -2.03888 D10 1.01070 0.00010 0.00346 -0.00555 -0.00211 1.00859 D11 2.25913 -0.00005 -0.00431 -0.00988 -0.01418 2.24495 D12 -0.98870 0.00016 0.00291 -0.00496 -0.00208 -0.99077 D13 0.78550 0.00000 -0.00451 -0.00685 -0.01137 0.77413 D14 -2.35353 -0.00006 -0.00380 -0.01080 -0.01460 -2.36813 D15 -1.44708 -0.00013 -0.00388 -0.00762 -0.01149 -1.45857 D16 1.69708 -0.00019 -0.00316 -0.01157 -0.01472 1.68236 D17 2.85233 -0.00001 -0.00571 -0.00538 -0.01110 2.84124 D18 -0.28670 -0.00007 -0.00499 -0.00933 -0.01432 -0.30102 D19 0.00466 -0.00003 -0.00736 0.00304 -0.00432 0.00035 D20 3.12811 -0.00003 -0.00277 0.00028 -0.00248 3.12564 D21 -3.12563 -0.00001 -0.00496 0.00235 -0.00261 -3.12824 D22 -0.00218 -0.00002 -0.00037 -0.00040 -0.00077 -0.00295 D23 -0.09157 -0.00002 -0.00095 -0.00534 -0.00629 -0.09786 D24 -2.16046 -0.00006 -0.00070 -0.00584 -0.00654 -2.16699 D25 2.10290 -0.00006 -0.00003 -0.00700 -0.00703 2.09588 D26 3.06746 -0.00002 -0.00535 -0.00271 -0.00806 3.05940 D27 0.99857 -0.00006 -0.00510 -0.00321 -0.00831 0.99026 D28 -1.02126 -0.00006 -0.00443 -0.00436 -0.00880 -1.03005 D29 0.15117 -0.00002 0.00734 -0.00102 0.00632 0.15749 D30 -2.91615 -0.00016 0.01288 -0.01096 0.00191 -2.91424 D31 2.23155 0.00004 0.00582 0.00072 0.00654 2.23809 D32 -0.83577 -0.00010 0.01136 -0.00923 0.00212 -0.83365 D33 -2.02251 0.00007 0.00561 0.00175 0.00737 -2.01515 D34 1.19335 -0.00007 0.01116 -0.00820 0.00295 1.19630 D35 1.79966 -0.00012 -0.00651 -0.01864 -0.02514 1.77452 D36 -1.30025 -0.00011 -0.00830 -0.01620 -0.02450 -1.32474 D37 -2.28730 -0.00010 -0.00530 -0.01997 -0.02528 -2.31258 D38 0.89597 -0.00009 -0.00710 -0.01753 -0.02463 0.87134 D39 -0.24558 -0.00011 -0.00499 -0.02003 -0.02502 -0.27060 D40 2.93769 -0.00010 -0.00678 -0.01760 -0.02438 2.91331 D41 -0.12602 0.00014 -0.00558 0.00976 0.00418 -0.12185 D42 3.13557 0.00003 -0.01377 0.00492 -0.00887 3.12670 D43 2.93293 0.00027 -0.01187 0.02086 0.00898 2.94192 D44 -0.08865 0.00017 -0.02006 0.01602 -0.00406 -0.09271 D45 0.04750 0.00025 -0.00622 0.01554 0.00932 0.05682 D46 -3.13939 0.00008 -0.00054 0.00477 0.00423 -3.13516 D47 -3.01877 0.00011 -0.00048 0.00539 0.00491 -3.01386 D48 0.07753 -0.00006 0.00519 -0.00537 -0.00018 0.07735 D49 -1.15442 -0.00019 -0.00001 -0.00086 -0.00090 -1.15532 D50 1.86398 0.00031 0.00082 0.00739 0.00821 1.87219 D51 1.87987 -0.00008 0.00723 0.00359 0.01082 1.89069 D52 -1.38492 0.00042 0.00806 0.01185 0.01993 -1.36499 D53 -3.07146 -0.00023 -0.00073 0.00014 -0.00056 -3.07202 D54 -0.05565 0.00042 0.00073 0.00859 0.00929 -0.04635 D55 -3.14080 -0.00003 -0.00066 -0.00212 -0.00278 3.13961 D56 -1.05247 -0.00011 -0.00114 -0.00258 -0.00372 -1.05619 D57 1.05508 0.00004 -0.00043 -0.00151 -0.00195 1.05314 D58 -3.09197 0.00009 -0.00223 0.00539 0.00315 -3.08881 D59 0.00453 -0.00008 0.00338 -0.00533 -0.00195 0.00258 D60 3.13688 -0.00004 -0.00118 -0.00140 -0.00258 3.13430 D61 -1.05638 -0.00009 -0.00144 -0.00188 -0.00332 -1.05969 D62 1.04999 0.00001 -0.00077 -0.00127 -0.00204 1.04795 D63 -3.09191 -0.00001 -0.00189 0.00153 -0.00036 -3.09227 D64 0.06357 -0.00005 -0.00207 0.00009 -0.00197 0.06159 D65 0.00893 -0.00001 -0.00009 -0.00086 -0.00095 0.00798 D66 -3.11878 -0.00005 -0.00027 -0.00230 -0.00257 -3.12134 D67 3.09833 -0.00001 0.00139 -0.00163 -0.00024 3.09809 D68 -0.06317 0.00003 0.00160 0.00023 0.00184 -0.06133 D69 -0.00225 0.00000 -0.00035 0.00078 0.00043 -0.00182 D70 3.11944 0.00004 -0.00013 0.00264 0.00251 3.12194 D71 -0.00693 0.00000 0.00029 -0.00004 0.00025 -0.00668 D72 -3.13986 0.00000 0.00005 0.00028 0.00033 -3.13953 D73 3.12073 0.00004 0.00047 0.00140 0.00187 3.12259 D74 -0.01221 0.00004 0.00023 0.00172 0.00195 -0.01026 D75 -0.00189 0.00002 -0.00005 0.00104 0.00099 -0.00090 D76 -3.13745 0.00001 -0.00049 0.00096 0.00047 -3.13698 D77 3.13101 0.00002 0.00019 0.00072 0.00091 3.13192 D78 -0.00455 0.00001 -0.00025 0.00064 0.00039 -0.00416 D79 0.00852 -0.00003 -0.00039 -0.00112 -0.00151 0.00701 D80 -3.13309 -0.00001 -0.00002 -0.00065 -0.00067 -3.13376 D81 -3.13910 -0.00002 0.00005 -0.00104 -0.00099 -3.14009 D82 0.00247 -0.00000 0.00043 -0.00058 -0.00015 0.00232 D83 -0.00647 0.00002 0.00060 0.00020 0.00080 -0.00566 D84 -3.12811 -0.00002 0.00036 -0.00167 -0.00130 -3.12941 D85 3.13514 -0.00000 0.00022 -0.00026 -0.00004 3.13511 D86 0.01350 -0.00004 -0.00001 -0.00213 -0.00214 0.01136 D87 3.13830 -0.00007 -0.00025 -0.00282 -0.00307 3.13523 D88 -0.02047 -0.00004 -0.00017 -0.00169 -0.00186 -0.02233 D89 -0.00581 -0.00001 -0.00096 0.00107 0.00011 -0.00570 D90 3.11860 0.00002 -0.00088 0.00220 0.00132 3.11992 D91 -3.13689 0.00006 -0.00006 0.00287 0.00281 -3.13408 D92 -0.00208 0.00008 -0.00190 0.00500 0.00311 0.00102 D93 0.00720 0.00000 0.00064 -0.00099 -0.00034 0.00686 D94 -3.14118 0.00002 -0.00119 0.00115 -0.00004 -3.14122 D95 0.00107 0.00001 0.00081 -0.00062 0.00019 0.00127 D96 3.13769 0.00002 0.00109 -0.00028 0.00081 3.13850 D97 -3.12327 -0.00003 0.00073 -0.00175 -0.00102 -3.12429 D98 0.01335 -0.00001 0.00101 -0.00141 -0.00041 0.01294 D99 0.00238 -0.00000 -0.00033 0.00006 -0.00027 0.00211 D100 3.13869 -0.00002 -0.00115 0.00014 -0.00101 3.13768 D101 -3.13421 -0.00002 -0.00061 -0.00028 -0.00089 -3.13510 D102 0.00209 -0.00003 -0.00143 -0.00020 -0.00163 0.00046 D103 -0.00100 -0.00000 0.00002 0.00002 0.00004 -0.00096 D104 3.13420 -0.00003 -0.00075 -0.00040 -0.00115 3.13305 D105 -3.13731 0.00002 0.00084 -0.00005 0.00078 -3.13653 D106 -0.00211 -0.00001 0.00006 -0.00047 -0.00041 -0.00252 D107 -0.00386 -0.00000 -0.00018 0.00045 0.00027 -0.00358 D108 -3.13863 -0.00001 0.00167 -0.00170 -0.00003 -3.13866 D109 -3.13909 0.00003 0.00059 0.00087 0.00146 -3.13763 D110 0.00932 0.00002 0.00243 -0.00128 0.00116 0.01048 Item Value Threshold Converged? Maximum Force 0.001552 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.102928 0.001800 NO RMS Displacement 0.025742 0.001200 NO Predicted change in Energy=-4.891393D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002868 0.013554 0.167645 2 6 0 0.028124 0.118298 1.668524 3 6 0 1.145721 0.118144 2.393792 4 6 0 2.534982 0.013974 1.815632 5 6 0 2.520993 -0.228716 0.314535 6 6 0 1.397973 -0.160206 -0.426857 7 6 0 1.334798 -0.374027 -1.917804 8 8 0 0.841369 -1.357844 -2.428235 9 8 0 1.756025 0.705742 -2.594751 10 6 0 1.641734 0.613463 -4.024400 11 1 0 2.020259 1.561130 -4.407694 12 1 0 2.238138 -0.221509 -4.401435 13 1 0 0.597951 0.469631 -4.315156 14 6 0 3.857652 -0.640509 -0.219958 15 8 0 4.828356 -0.819899 0.489743 16 8 0 3.878896 -0.855814 -1.552215 17 6 0 5.132403 -1.317461 -2.079638 18 1 0 4.968275 -1.443754 -3.149971 19 1 0 5.919730 -0.582783 -1.892760 20 1 0 5.414724 -2.267665 -1.619111 21 1 0 3.042446 -0.841267 2.281081 22 6 0 3.354531 1.256737 2.193836 23 6 0 4.291760 1.193987 3.230452 24 6 0 5.000335 2.330562 3.622377 25 6 0 4.785778 3.548130 2.974751 26 6 0 3.858976 3.619044 1.932925 27 6 0 3.146962 2.482348 1.548490 28 1 0 2.435901 2.544032 0.729099 29 1 0 3.689604 4.560796 1.417029 30 1 0 5.339772 4.433352 3.275737 31 1 0 5.725962 2.261654 4.428735 32 1 0 4.476100 0.244388 3.726907 33 1 0 1.092001 0.212101 3.476544 34 1 0 -0.941257 0.209351 2.154126 35 1 0 -0.533171 -0.907834 -0.111922 36 6 0 -0.772359 1.167978 -0.481751 37 6 0 -0.591465 2.489439 -0.053828 38 6 0 -1.294620 3.533862 -0.654719 39 6 0 -2.191310 3.272006 -1.692651 40 6 0 -2.381467 1.958268 -2.123374 41 6 0 -1.677855 0.914219 -1.519838 42 1 0 -1.827341 -0.107408 -1.860721 43 1 0 -3.082962 1.742491 -2.925127 44 1 0 -2.741628 4.085357 -2.158099 45 1 0 -1.144422 4.553150 -0.308415 46 1 0 0.092728 2.697678 0.764057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504742 0.000000 3 C 2.504553 1.332305 0.000000 4 C 3.021170 2.513337 1.508365 0.000000 5 C 2.534013 2.857988 2.516941 1.520654 0.000000 6 C 1.526415 2.518863 2.845553 2.520295 1.347416 7 C 2.504666 3.848575 4.343713 3.940753 2.532096 8 O 3.053262 4.429876 5.052041 4.770810 3.408644 9 O 3.344176 4.637482 5.059970 4.531755 3.149974 10 C 4.540816 5.937871 6.456358 5.938288 4.506520 11 H 5.234365 6.555210 7.007655 6.433383 5.074813 12 H 5.091971 6.468696 6.890852 6.228603 4.724450 13 H 4.545067 6.021010 6.740443 6.445641 5.061602 14 C 3.929045 4.336754 3.842110 2.514246 1.497302 15 O 4.907517 5.031100 4.250544 2.777209 2.388330 16 O 4.328661 5.113755 4.897939 3.728945 2.392051 17 C 5.756214 6.493364 6.161669 4.867488 3.706331 18 H 6.146998 7.075520 6.912651 5.718663 4.412291 19 H 6.293658 6.919918 6.454222 5.056165 4.068037 20 H 6.138782 6.746616 6.326125 5.029538 4.033606 21 H 3.799522 3.222131 2.128553 1.097998 2.124720 22 C 4.109087 3.554852 2.493033 1.535955 2.536361 23 C 5.400815 4.666403 3.428556 2.545665 3.696251 24 C 6.502183 5.782260 4.611102 3.835214 4.861982 25 C 6.576420 6.008764 5.035109 4.347401 5.144956 26 C 5.566448 5.196205 4.453139 3.842297 4.383451 27 C 4.229303 3.915391 3.210757 2.557099 3.043740 28 H 3.555025 3.544586 3.212584 2.755279 2.804860 29 H 5.985849 5.762418 5.211771 4.708038 5.051789 30 H 7.594564 7.029682 6.081851 5.434120 6.200736 31 H 7.480952 6.684167 5.451076 4.697097 5.779309 32 H 5.721140 4.902788 3.589506 2.733861 3.961130 33 H 3.489190 2.099897 1.088148 2.209089 3.497805 34 H 2.208126 1.088026 2.102674 3.498141 3.945019 35 H 1.102022 2.130255 3.185893 3.738819 3.157687 36 C 1.534727 2.523150 3.612469 4.189058 3.664832 37 C 2.555835 2.995446 3.825140 4.404258 4.148669 38 C 3.840876 4.337416 5.188045 5.758307 5.445673 39 C 4.346565 5.115589 6.146677 6.727604 6.204003 40 C 3.836110 4.854906 6.019294 6.592991 5.895797 41 C 2.546296 3.702635 4.891096 5.448284 4.722451 42 H 2.734697 3.993654 5.195273 5.706153 4.863586 43 H 4.698596 5.780873 6.986498 7.551415 6.766489 44 H 5.433316 6.168640 7.181223 7.759466 7.240188 45 H 4.706468 4.995104 5.675910 6.217211 6.057192 46 H 2.751055 2.734124 3.227820 3.777920 3.829141 6 7 8 9 10 6 C 0.000000 7 C 1.507526 0.000000 8 O 2.397844 1.213222 0.000000 9 O 2.361743 1.342233 2.263340 0.000000 10 C 3.687859 2.346720 2.659771 1.437176 0.000000 11 H 4.381472 3.227110 3.718662 2.021947 1.090077 12 H 4.062869 2.647207 2.671280 2.087183 1.093175 13 H 4.019403 2.646129 2.638065 2.087265 1.093028 14 C 2.514661 3.052620 3.806445 3.445123 4.577829 15 O 3.611493 4.266150 4.969914 4.613123 5.708465 16 O 2.811633 2.614997 3.200940 2.834065 3.643538 17 C 4.244630 3.916383 4.305360 3.969713 4.437943 18 H 4.670107 3.983052 4.190423 3.904761 4.007823 19 H 4.772182 4.589750 5.164998 4.414694 4.927082 20 H 4.690111 4.507869 4.732656 4.814469 5.321820 21 H 3.240535 4.556865 5.223912 5.274643 6.620977 22 C 3.564250 4.862540 5.874994 5.078325 6.481816 23 C 4.856310 6.140589 7.101956 6.371917 7.745484 24 C 5.964666 7.172487 8.216523 7.198491 8.526537 25 C 6.066294 7.157491 8.295734 6.948232 8.214950 26 C 5.089975 6.094605 7.272901 5.780103 7.031316 27 C 3.734174 4.843347 5.989756 4.717783 6.067582 28 H 3.118724 4.090672 5.266491 3.858695 5.191682 29 H 5.562315 6.404584 7.611096 5.890207 7.027400 30 H 7.095616 8.131641 9.290258 7.823104 9.031005 31 H 6.940725 8.155225 9.163954 8.216484 9.531681 32 H 5.185781 6.489452 7.325585 6.897465 8.261514 33 H 3.933036 5.431527 6.115060 6.127416 7.531764 34 H 3.502863 4.701210 5.160610 5.483937 6.708900 35 H 2.094624 2.652447 2.730784 3.742792 4.727796 36 C 2.545079 2.979956 3.573891 3.327334 4.322696 37 C 3.334312 3.922287 4.742616 3.892117 4.926653 38 C 4.576912 4.876559 5.624642 4.590035 5.339069 39 C 5.124965 5.077173 5.583344 4.793845 5.215087 40 C 4.652986 4.392322 4.634244 4.348547 4.648500 41 C 3.436526 3.300611 3.511971 3.604224 4.169287 42 H 3.530072 3.173873 3.001279 3.747069 4.151584 43 H 5.471781 5.001095 5.025868 4.959817 4.980548 44 H 6.177241 6.046577 6.522214 5.642813 5.894997 45 H 5.356634 5.745759 6.586110 5.333148 6.090349 46 H 3.359977 4.262686 5.215213 4.244520 5.447265 11 12 13 14 15 11 H 0.000000 12 H 1.795916 0.000000 13 H 1.795242 1.781946 0.000000 14 C 5.075466 4.503680 5.350580 0.000000 15 O 6.126956 5.566949 6.530411 1.215781 0.000000 16 O 4.177309 3.348505 4.489460 1.349709 2.252189 17 C 4.836483 3.868930 5.362135 2.354073 2.634716 18 H 4.393403 3.242482 4.911052 3.234758 3.695441 19 H 5.111470 4.469685 5.941120 2.655892 2.631281 20 H 5.827372 4.692417 6.161392 2.651366 2.624332 21 H 7.180257 6.759218 7.155722 2.638193 2.529590 22 C 6.741893 6.850484 7.112330 3.111121 3.064068 23 C 7.977203 8.029115 8.432385 3.931813 3.443132 24 C 8.599704 8.861397 9.265446 4.989642 4.446165 25 C 8.129991 8.666531 8.953089 5.349045 5.025610 26 C 6.915153 7.582947 7.719560 4.772703 4.767252 27 C 6.131413 6.598364 6.703046 3.658514 3.853942 28 H 5.246475 5.831784 5.755494 3.614331 4.134872 29 H 6.761072 7.670183 7.691156 5.455413 5.577499 30 H 8.848951 9.498781 9.788647 6.337242 5.968246 31 H 9.607572 9.813405 10.293856 5.789946 5.081075 32 H 8.598645 8.443665 8.931156 4.091853 3.425788 33 H 8.052499 7.972716 7.811594 4.694667 4.893501 34 H 7.324982 7.298601 6.654962 5.421077 6.092452 35 H 5.573998 5.152778 4.565526 4.400281 5.395898 36 C 4.833871 5.133974 4.130427 4.977566 6.021916 37 C 5.161299 5.852998 4.863461 5.442318 6.373512 38 C 5.381906 6.373467 5.135186 6.645321 7.599728 39 C 5.294891 6.257969 4.744557 7.352995 8.413218 40 C 4.975041 5.593009 3.987090 7.021627 8.156479 41 C 4.736480 4.992842 3.631907 5.894803 7.026832 42 H 4.906640 4.795453 3.498467 5.940998 7.094409 43 H 5.317308 5.860963 4.135393 7.821045 8.989779 44 H 5.840202 6.955553 5.373933 8.345100 9.400918 45 H 5.980926 7.140861 5.980382 7.211287 8.073462 46 H 5.635079 6.309258 5.569367 5.127029 5.905486 16 17 18 19 20 16 O 0.000000 17 C 1.436165 0.000000 18 H 2.021199 1.090184 0.000000 19 H 2.086988 1.092959 1.796417 0.000000 20 H 2.087239 1.093013 1.794904 1.780097 0.000000 21 H 3.923521 4.859068 5.793801 5.076074 4.782658 22 C 4.332520 5.296216 6.201056 5.163753 5.586087 23 C 5.219774 5.933894 6.937229 5.661669 6.063196 24 C 6.179565 6.770413 7.753140 6.304729 6.984884 25 C 6.380484 7.024313 7.903444 6.484054 7.437918 26 C 5.671945 6.487786 7.259360 6.044661 7.049160 27 C 4.614480 5.616389 6.388035 5.378240 6.143213 28 H 4.341150 5.483726 6.112490 5.365461 6.126982 29 H 6.179960 6.990153 7.651608 6.510343 7.669554 30 H 7.308801 7.860973 8.715969 7.225741 8.298723 31 H 6.992998 7.451261 8.470001 6.934671 7.562278 32 H 5.425516 6.048642 7.098134 5.860797 5.980914 33 H 5.847704 7.038150 7.853538 7.264174 7.127473 34 H 6.172959 7.559448 8.111028 8.004868 7.795603 35 H 4.641497 6.011525 6.307366 6.702013 6.284761 36 C 5.184188 6.602792 6.848023 7.059756 7.167791 37 C 5.781005 7.166523 7.481098 7.430739 7.820132 38 C 6.843978 8.177552 8.380143 8.397997 8.922055 39 C 7.342072 8.651574 8.696082 8.982672 9.409842 40 C 6.887484 8.196985 8.163723 8.684469 8.882196 41 C 5.831942 7.188420 7.237984 7.752636 7.774247 42 H 5.763370 7.067545 7.044742 7.761708 7.561256 43 H 7.556689 8.807405 8.661705 9.355273 9.486712 44 H 8.283333 9.549710 9.539260 9.842817 10.352656 45 H 7.485831 8.774955 9.022326 8.876384 9.553211 46 H 5.685727 7.043171 7.499468 7.195418 7.658836 21 22 23 24 25 21 H 0.000000 22 C 2.122882 0.000000 23 C 2.569892 1.398896 0.000000 24 C 3.961426 2.429507 1.395524 0.000000 25 C 4.773592 2.812255 2.418972 1.395681 0.000000 26 C 4.547780 2.429616 2.784202 2.411874 1.396206 27 C 3.405000 1.400599 2.408201 2.785505 2.419882 28 H 3.773167 2.155565 3.394642 3.872073 3.401924 29 H 5.508872 3.410646 3.871240 3.399341 2.157218 30 H 5.838549 3.899049 3.404977 2.158033 1.086794 31 H 4.630528 3.410032 2.152378 1.086966 2.157089 32 H 2.307471 2.152458 1.087284 2.153572 3.402404 33 H 2.518522 2.802793 3.356057 4.447946 5.002487 34 H 4.121870 4.421808 5.432536 6.477485 6.679805 35 H 4.303015 5.011598 6.234507 7.419696 7.594366 36 C 5.120845 4.919133 6.279047 7.177707 6.964584 37 C 5.454422 4.705575 6.025826 6.693875 6.261618 38 C 6.824281 5.908821 7.195638 7.705060 7.081278 39 C 7.752533 7.065581 8.401506 8.991974 8.398848 40 C 7.526982 7.213329 8.589502 9.361798 8.938006 41 C 6.309513 6.263673 7.634122 8.546732 8.301649 42 H 6.434898 6.719533 8.065797 9.089842 8.970959 43 H 8.443994 8.238996 9.621774 10.418989 9.999298 44 H 8.799628 8.006471 9.320142 9.819939 9.126698 45 H 7.303088 6.112951 7.304768 7.625554 6.852483 46 H 4.850395 3.841866 5.096671 5.691166 5.256915 26 27 28 29 30 26 C 0.000000 27 C 1.395289 0.000000 28 H 2.151741 1.086652 0.000000 29 H 1.087075 2.152135 2.472317 0.000000 30 H 2.158472 3.405616 4.299693 2.488794 0.000000 31 H 3.399590 3.872436 4.958986 4.301533 2.488940 32 H 3.871372 3.394197 4.293906 4.958376 4.300803 33 H 4.652545 3.618602 3.846092 5.468116 5.991899 34 H 5.892128 4.716656 4.345876 6.397128 7.651897 35 H 6.630610 5.271972 4.630129 7.076400 8.631105 36 C 5.769545 4.605489 3.694945 5.918251 7.882864 37 C 5.002961 4.067347 3.127444 4.978101 7.074206 38 C 5.767383 5.068280 4.100184 5.494472 7.763552 39 C 7.061954 6.294895 5.273131 6.776152 9.096747 40 C 7.625934 6.657385 5.629100 7.494365 9.741355 41 C 7.063579 5.928956 4.963567 7.122662 9.199399 42 H 7.785397 6.563022 5.649119 7.935519 9.918127 43 H 8.678284 7.705361 6.667360 8.524365 10.799718 44 H 7.779582 7.140304 6.125227 7.373488 9.744574 45 H 5.561488 5.113932 4.234585 5.132740 7.409810 46 H 4.049666 3.160704 2.348465 4.103059 6.070632 31 32 33 34 35 31 H 0.000000 32 H 2.474688 0.000000 33 H 5.155670 3.393501 0.000000 34 H 7.337411 5.641155 2.425476 0.000000 35 H 8.357031 6.415374 4.095427 2.559221 0.000000 36 C 8.218101 6.790593 4.478576 2.809865 2.122023 37 C 7.749525 6.709280 4.525909 3.193152 3.398270 38 C 8.760627 7.957418 5.813552 4.366560 4.539063 39 C 10.058597 9.110018 6.845708 5.073478 4.766465 40 C 10.428451 9.175479 6.817123 4.840447 3.959379 41 C 9.592581 8.114689 5.755771 3.812798 2.571460 42 H 10.110495 8.430820 6.091884 4.123649 2.318158 43 H 11.486773 10.180044 7.794472 5.721559 4.630311 44 H 10.881744 10.073825 7.838879 6.071247 5.830616 45 H 8.654116 8.151044 6.178366 4.997396 5.498598 46 H 6.734486 5.831900 3.812378 3.032027 3.762819 36 37 38 39 40 36 C 0.000000 37 C 1.400750 0.000000 38 C 2.429008 1.395104 0.000000 39 C 2.811873 2.420259 1.396397 0.000000 40 C 2.430785 2.787341 2.412608 1.395560 0.000000 41 C 1.400693 2.410549 2.785288 2.419227 1.396197 42 H 2.154334 3.396450 3.872607 3.403110 2.154777 43 H 3.411603 3.874254 3.400283 2.157187 1.086951 44 H 3.898623 3.405600 2.158270 1.086753 2.157644 45 H 3.409966 2.151622 1.086938 2.157177 3.399672 46 H 2.154158 1.086471 2.153338 3.403248 3.873710 41 42 43 44 45 41 C 0.000000 42 H 1.087322 0.000000 43 H 2.152951 2.476221 0.000000 44 H 3.405159 4.301585 2.488746 0.000000 45 H 3.872198 4.959520 4.301734 2.488218 0.000000 46 H 3.395860 4.294722 4.960591 4.300956 2.474573 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.312839 -0.407335 1.505368 2 6 0 0.387799 -1.367823 2.202513 3 6 0 -0.941044 -1.300011 2.134590 4 6 0 -1.700762 -0.257070 1.353393 5 6 0 -0.785250 0.799593 0.755322 6 6 0 0.557980 0.693961 0.765586 7 6 0 1.506737 1.703302 0.170838 8 8 0 2.203370 2.436569 0.840859 9 8 0 1.584446 1.588432 -1.164212 10 6 0 2.537586 2.457705 -1.797746 11 1 0 2.471558 2.234051 -2.862587 12 1 0 2.285295 3.504034 -1.606496 13 1 0 3.544735 2.256758 -1.423605 14 6 0 -1.530862 1.995399 0.249331 15 8 0 -2.734039 2.124524 0.366864 16 8 0 -0.745170 2.948331 -0.295024 17 6 0 -1.428974 4.135261 -0.726511 18 1 0 -0.653013 4.788354 -1.126330 19 1 0 -2.166035 3.893433 -1.496458 20 1 0 -1.936598 4.612134 0.115860 21 1 0 -2.390449 0.255748 2.036728 22 6 0 -2.576453 -0.934492 0.288770 23 6 0 -3.949574 -1.094021 0.503237 24 6 0 -4.745558 -1.759718 -0.429900 25 6 0 -4.177802 -2.269793 -1.598405 26 6 0 -2.809814 -2.107811 -1.825916 27 6 0 -2.015607 -1.448090 -0.887388 28 1 0 -0.953910 -1.316534 -1.077926 29 1 0 -2.358910 -2.494870 -2.736193 30 1 0 -4.796872 -2.784749 -2.328264 31 1 0 -5.811045 -1.872103 -0.246594 32 1 0 -4.400726 -0.683343 1.403233 33 1 0 -1.550915 -2.037488 2.652521 34 1 0 0.868419 -2.157099 2.776838 35 1 0 1.904491 0.126682 2.266437 36 6 0 2.328508 -1.127537 0.608086 37 6 0 1.932557 -2.174757 -0.233729 38 6 0 2.860946 -2.819099 -1.051795 39 6 0 4.200942 -2.426448 -1.039170 40 6 0 4.606008 -1.386813 -0.200915 41 6 0 3.675660 -0.744102 0.618073 42 1 0 3.995521 0.067210 1.267480 43 1 0 5.648078 -1.078591 -0.177465 44 1 0 4.924602 -2.930968 -1.673841 45 1 0 2.537236 -3.631809 -1.696891 46 1 0 0.894516 -2.495514 -0.236131 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2773723 0.1764959 0.1331915 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2325.7309017553 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.50D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133847/Gau-95070.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 0.001244 0.000338 0.001611 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.26192609 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083726 0.000005790 0.000181971 2 6 0.000153937 0.000004517 -0.000059274 3 6 -0.000134956 0.000023098 0.000085728 4 6 -0.000011163 -0.000111115 -0.000106220 5 6 0.000435500 -0.000085081 0.000044070 6 6 0.000173183 -0.000087669 -0.000634785 7 6 0.000093235 -0.000443621 0.000642982 8 8 0.000007065 0.000170829 0.000059561 9 8 0.000102054 0.000146832 -0.000224933 10 6 -0.000019427 0.000063218 0.000115648 11 1 -0.000003170 0.000041829 -0.000035522 12 1 0.000016950 -0.000015810 -0.000017352 13 1 -0.000007464 -0.000013475 -0.000025935 14 6 -0.000865943 0.000004849 0.000152170 15 8 0.000119088 0.000103223 -0.000005489 16 8 0.000159061 0.000074950 0.000037049 17 6 -0.000046384 -0.000035096 -0.000112637 18 1 0.000020817 -0.000016076 -0.000037242 19 1 0.000022626 0.000019912 -0.000004016 20 1 0.000012394 0.000003530 0.000035444 21 1 0.000075950 0.000061357 -0.000039606 22 6 -0.000057198 0.000120686 -0.000199025 23 6 0.000015524 0.000070508 0.000074474 24 6 -0.000062784 -0.000102171 0.000006022 25 6 -0.000100169 0.000059651 -0.000086035 26 6 0.000110739 0.000016141 0.000162277 27 6 0.000053926 -0.000127673 -0.000064280 28 1 0.000042384 0.000038705 0.000019056 29 1 -0.000003729 0.000002196 -0.000024961 30 1 0.000019876 -0.000005122 -0.000004456 31 1 0.000016640 0.000002397 0.000001752 32 1 -0.000006371 -0.000023880 0.000024283 33 1 0.000012167 -0.000066674 0.000025683 34 1 -0.000057168 -0.000069458 0.000002983 35 1 -0.000110996 0.000076295 0.000043295 36 6 -0.000068865 0.000073577 -0.000077531 37 6 -0.000046092 0.000078463 0.000117642 38 6 -0.000024790 -0.000051945 -0.000061862 39 6 0.000024457 -0.000034430 0.000009523 40 6 0.000039028 0.000056709 0.000022639 41 6 0.000105784 -0.000011703 0.000004704 42 1 -0.000051729 0.000000310 0.000028609 43 1 -0.000013689 -0.000007486 -0.000005848 44 1 -0.000005503 0.000006491 -0.000006819 45 1 -0.000010339 0.000011397 0.000008343 46 1 -0.000040727 -0.000028975 -0.000072077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865943 RMS 0.000138744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000583155 RMS 0.000080004 Search for a local minimum. Step number 17 out of a maximum of 248 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 14 15 16 17 DE= -5.79D-05 DEPred=-4.89D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 9.12D-02 DXNew= 2.6657D+00 2.7366D-01 Trust test= 1.18D+00 RLast= 9.12D-02 DXMaxT set to 1.59D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00304 0.00478 0.00843 0.00971 0.01132 Eigenvalues --- 0.01436 0.01504 0.01509 0.01675 0.01792 Eigenvalues --- 0.01836 0.01947 0.01953 0.02164 0.02169 Eigenvalues --- 0.02177 0.02626 0.02803 0.02819 0.02825 Eigenvalues --- 0.02828 0.02844 0.02848 0.02848 0.02859 Eigenvalues --- 0.02861 0.02861 0.02862 0.02864 0.02866 Eigenvalues --- 0.02867 0.02869 0.02962 0.04825 0.05410 Eigenvalues --- 0.06020 0.06334 0.06502 0.06646 0.06733 Eigenvalues --- 0.07179 0.10305 0.10328 0.10757 0.10761 Eigenvalues --- 0.15263 0.15904 0.15969 0.15995 0.15997 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16008 Eigenvalues --- 0.16027 0.16035 0.16145 0.16349 0.17598 Eigenvalues --- 0.20618 0.21023 0.21462 0.21957 0.21998 Eigenvalues --- 0.22002 0.22007 0.23197 0.23425 0.23744 Eigenvalues --- 0.23805 0.24247 0.24655 0.25007 0.25236 Eigenvalues --- 0.25624 0.26353 0.27849 0.28091 0.29792 Eigenvalues --- 0.30071 0.30555 0.31784 0.31867 0.31889 Eigenvalues --- 0.31932 0.31940 0.31950 0.31974 0.32037 Eigenvalues --- 0.32284 0.32829 0.33178 0.33204 0.33234 Eigenvalues --- 0.33245 0.33252 0.33255 0.33267 0.33291 Eigenvalues --- 0.33317 0.33592 0.33933 0.35379 0.38936 Eigenvalues --- 0.43346 0.44765 0.47148 0.50207 0.50375 Eigenvalues --- 0.50411 0.50545 0.50639 0.51071 0.53077 Eigenvalues --- 0.55688 0.55906 0.56481 0.56605 0.56748 Eigenvalues --- 0.56754 0.56882 0.57259 0.57963 0.78453 Eigenvalues --- 0.96206 0.97818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 RFO step: Lambda=-1.82420096D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.55102 -0.45535 -0.08433 -0.01133 Iteration 1 RMS(Cart)= 0.01535554 RMS(Int)= 0.00005975 Iteration 2 RMS(Cart)= 0.00010561 RMS(Int)= 0.00000599 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84355 -0.00005 -0.00004 -0.00020 -0.00024 2.84331 R2 2.88451 0.00028 0.00072 0.00040 0.00113 2.88563 R3 2.08252 -0.00002 0.00022 -0.00021 0.00000 2.08252 R4 2.90021 0.00013 0.00121 -0.00028 0.00093 2.90114 R5 2.51769 -0.00002 -0.00001 -0.00008 -0.00010 2.51760 R6 2.05607 0.00005 -0.00026 0.00034 0.00008 2.05615 R7 2.85040 0.00012 0.00009 0.00015 0.00025 2.85064 R8 2.05630 0.00002 -0.00009 0.00015 0.00005 2.05635 R9 2.87362 -0.00014 -0.00020 -0.00033 -0.00053 2.87309 R10 2.07491 -0.00003 -0.00026 0.00016 -0.00010 2.07481 R11 2.90253 0.00003 -0.00006 0.00022 0.00016 2.90270 R12 2.54625 -0.00013 0.00020 -0.00012 0.00008 2.54633 R13 2.82949 -0.00058 -0.00149 -0.00002 -0.00150 2.82799 R14 2.84881 -0.00051 -0.00130 -0.00012 -0.00142 2.84739 R15 2.29266 -0.00017 -0.00001 -0.00017 -0.00018 2.29248 R16 2.53645 0.00030 0.00080 0.00023 0.00103 2.53748 R17 2.71587 -0.00004 -0.00043 0.00014 -0.00029 2.71558 R18 2.05995 0.00005 -0.00002 0.00020 0.00018 2.06013 R19 2.06580 0.00003 -0.00014 0.00023 0.00010 2.06590 R20 2.06552 0.00002 -0.00012 0.00017 0.00005 2.06557 R21 2.29749 0.00008 0.00086 -0.00052 0.00034 2.29783 R22 2.55058 0.00007 -0.00115 0.00092 -0.00023 2.55035 R23 2.71396 0.00006 -0.00011 0.00021 0.00010 2.71406 R24 2.06015 0.00004 -0.00009 0.00020 0.00011 2.06026 R25 2.06539 0.00003 -0.00016 0.00024 0.00007 2.06547 R26 2.06550 0.00002 -0.00018 0.00021 0.00003 2.06552 R27 2.64353 0.00005 0.00089 -0.00057 0.00032 2.64385 R28 2.64675 -0.00006 0.00032 -0.00038 -0.00006 2.64669 R29 2.63716 -0.00009 0.00024 -0.00041 -0.00017 2.63699 R30 2.05467 0.00003 -0.00001 0.00015 0.00013 2.05480 R31 2.63746 0.00002 0.00083 -0.00061 0.00022 2.63767 R32 2.05407 0.00001 -0.00012 0.00016 0.00003 2.05410 R33 2.63845 -0.00012 0.00025 -0.00047 -0.00021 2.63823 R34 2.05374 0.00000 -0.00014 0.00014 0.00001 2.05375 R35 2.63671 0.00007 0.00087 -0.00053 0.00034 2.63705 R36 2.05427 0.00001 -0.00010 0.00014 0.00005 2.05432 R37 2.05347 -0.00004 -0.00019 0.00007 -0.00012 2.05335 R38 2.64703 0.00003 0.00069 -0.00050 0.00019 2.64722 R39 2.64693 -0.00006 0.00024 -0.00030 -0.00006 2.64687 R40 2.63636 0.00000 0.00061 -0.00047 0.00014 2.63651 R41 2.05313 -0.00009 -0.00023 0.00001 -0.00023 2.05291 R42 2.63881 -0.00005 0.00062 -0.00060 0.00002 2.63882 R43 2.05401 0.00001 -0.00010 0.00014 0.00004 2.05405 R44 2.63723 -0.00006 0.00049 -0.00051 -0.00002 2.63721 R45 2.05367 0.00001 -0.00014 0.00016 0.00003 2.05369 R46 2.63843 -0.00000 0.00071 -0.00059 0.00012 2.63855 R47 2.05404 0.00001 -0.00010 0.00015 0.00005 2.05408 R48 2.05474 -0.00000 -0.00015 0.00010 -0.00005 2.05469 A1 1.96174 -0.00008 0.00081 -0.00052 0.00027 1.96201 A2 1.89589 -0.00004 -0.00018 -0.00037 -0.00055 1.89534 A3 1.95861 0.00010 -0.00005 0.00021 0.00018 1.95879 A4 1.82409 0.00006 0.00043 0.00032 0.00076 1.82485 A5 1.96329 0.00003 -0.00128 0.00109 -0.00018 1.96312 A6 1.85029 -0.00008 0.00031 -0.00083 -0.00052 1.84977 A7 2.16162 0.00005 -0.00052 0.00039 -0.00016 2.16146 A8 2.02199 -0.00005 0.00026 -0.00029 -0.00002 2.02198 A9 2.09951 0.00000 0.00025 -0.00009 0.00017 2.09968 A10 2.16997 -0.00001 -0.00036 -0.00008 -0.00047 2.16950 A11 2.09468 0.00002 0.00034 -0.00000 0.00034 2.09503 A12 2.01843 -0.00001 0.00005 0.00008 0.00014 2.01857 A13 1.96159 -0.00002 0.00044 -0.00010 0.00033 1.96192 A14 1.89335 0.00001 -0.00033 -0.00001 -0.00034 1.89300 A15 1.91897 0.00005 -0.00028 0.00072 0.00044 1.91941 A16 1.87381 0.00001 0.00002 -0.00035 -0.00032 1.87349 A17 1.95747 0.00002 -0.00021 0.00063 0.00043 1.95789 A18 1.85380 -0.00007 0.00035 -0.00100 -0.00064 1.85316 A19 2.14446 0.00008 -0.00012 0.00002 -0.00011 2.14434 A20 1.96932 0.00013 -0.00086 0.00068 -0.00017 1.96915 A21 2.16712 -0.00021 0.00106 -0.00078 0.00028 2.16741 A22 2.15706 -0.00001 -0.00089 0.00033 -0.00059 2.15646 A23 1.94232 0.00020 -0.00224 0.00237 0.00012 1.94244 A24 2.17961 -0.00018 0.00385 -0.00305 0.00080 2.18041 A25 2.15096 0.00003 0.00307 -0.00178 0.00129 2.15224 A26 1.95147 -0.00004 -0.00062 0.00023 -0.00040 1.95107 A27 2.17462 0.00001 -0.00191 0.00097 -0.00094 2.17367 A28 2.00986 0.00015 -0.00114 0.00140 0.00026 2.01012 A29 1.84039 0.00003 -0.00017 0.00028 0.00011 1.84051 A30 1.92703 0.00000 0.00036 -0.00020 0.00016 1.92719 A31 1.92731 0.00003 0.00017 0.00009 0.00027 1.92757 A32 1.93189 -0.00001 -0.00057 0.00029 -0.00029 1.93161 A33 1.93100 -0.00002 -0.00043 0.00015 -0.00028 1.93072 A34 1.90576 -0.00002 0.00060 -0.00057 0.00003 1.90579 A35 2.14714 0.00001 -0.00035 0.00001 -0.00034 2.14680 A36 1.99355 0.00008 -0.00006 0.00107 0.00101 1.99456 A37 2.14134 -0.00009 0.00031 -0.00088 -0.00058 2.14076 A38 2.01253 0.00020 -0.00091 0.00142 0.00051 2.01304 A39 1.84044 0.00005 -0.00042 0.00065 0.00023 1.84068 A40 1.92824 -0.00000 0.00003 -0.00008 -0.00005 1.92819 A41 1.92853 -0.00003 0.00015 -0.00025 -0.00011 1.92843 A42 1.93284 -0.00001 -0.00020 0.00006 -0.00014 1.93271 A43 1.93033 0.00000 -0.00014 0.00016 0.00002 1.93036 A44 1.90314 -0.00001 0.00055 -0.00051 0.00004 1.90318 A45 2.09862 -0.00023 -0.00102 -0.00025 -0.00127 2.09735 A46 2.11238 0.00026 0.00109 0.00031 0.00139 2.11377 A47 2.07143 -0.00003 -0.00007 -0.00008 -0.00015 2.07128 A48 2.10803 0.00003 0.00024 0.00001 0.00025 2.10827 A49 2.08417 -0.00002 -0.00006 -0.00002 -0.00009 2.08408 A50 2.09092 -0.00002 -0.00017 0.00001 -0.00015 2.09077 A51 2.09686 -0.00000 -0.00009 0.00001 -0.00007 2.09679 A52 2.08940 0.00001 0.00007 0.00002 0.00009 2.08949 A53 2.09689 -0.00000 0.00001 -0.00003 -0.00002 2.09687 A54 2.08587 -0.00001 -0.00021 0.00006 -0.00015 2.08572 A55 2.09868 -0.00000 0.00003 -0.00004 -0.00001 2.09866 A56 2.09862 0.00002 0.00018 -0.00002 0.00017 2.09879 A57 2.09780 0.00004 0.00041 -0.00010 0.00031 2.09811 A58 2.09618 -0.00000 0.00010 -0.00005 0.00005 2.09623 A59 2.08920 -0.00004 -0.00051 0.00015 -0.00035 2.08885 A60 2.10634 -0.00002 -0.00028 0.00010 -0.00017 2.10616 A61 2.08758 0.00006 0.00087 -0.00023 0.00064 2.08822 A62 2.08913 -0.00003 -0.00057 0.00011 -0.00046 2.08867 A63 2.11195 0.00013 -0.00114 0.00115 0.00000 2.11195 A64 2.09886 -0.00011 0.00072 -0.00079 -0.00006 2.09880 A65 2.07237 -0.00002 0.00042 -0.00036 0.00006 2.07243 A66 2.10550 -0.00002 -0.00030 0.00017 -0.00013 2.10537 A67 2.08531 -0.00001 0.00021 -0.00019 0.00001 2.08533 A68 2.09226 0.00002 0.00010 0.00002 0.00013 2.09239 A69 2.09834 0.00002 0.00007 0.00003 0.00010 2.09844 A70 2.08882 -0.00000 -0.00000 -0.00002 -0.00002 2.08880 A71 2.09602 -0.00001 -0.00007 -0.00001 -0.00008 2.09594 A72 2.08683 -0.00001 -0.00004 -0.00003 -0.00008 2.08675 A73 2.09807 0.00001 0.00005 0.00001 0.00006 2.09813 A74 2.09827 0.00000 -0.00001 0.00003 0.00001 2.09829 A75 2.09654 0.00001 0.00015 -0.00006 0.00009 2.09663 A76 2.09725 -0.00000 -0.00003 0.00002 -0.00001 2.09724 A77 2.08937 -0.00001 -0.00013 0.00004 -0.00008 2.08929 A78 2.10677 0.00001 -0.00030 0.00024 -0.00005 2.10672 A79 2.08454 0.00001 0.00017 -0.00002 0.00015 2.08469 A80 2.09185 -0.00002 0.00013 -0.00023 -0.00010 2.09176 D1 0.04785 0.00003 0.00899 -0.00097 0.00802 0.05587 D2 -3.10623 0.00006 0.00778 0.00033 0.00811 -3.09812 D3 2.05754 0.00003 0.00986 -0.00109 0.00877 2.06630 D4 -1.09654 0.00006 0.00865 0.00021 0.00885 -1.08769 D5 -2.18567 -0.00003 0.01010 -0.00221 0.00789 -2.17779 D6 0.94344 -0.00000 0.00889 -0.00091 0.00797 0.95141 D7 0.01390 -0.00006 -0.00776 -0.00083 -0.00858 0.00532 D8 3.06137 -0.00007 0.00001 -0.00485 -0.00486 3.05651 D9 -2.03888 -0.00001 -0.00820 -0.00032 -0.00851 -2.04739 D10 1.00859 -0.00002 -0.00043 -0.00434 -0.00479 1.00380 D11 2.24495 0.00004 -0.00821 -0.00005 -0.00825 2.23669 D12 -0.99077 0.00002 -0.00044 -0.00407 -0.00453 -0.99531 D13 0.77413 -0.00001 -0.00742 0.00270 -0.00473 0.76940 D14 -2.36813 -0.00001 -0.00914 0.00419 -0.00496 -2.37309 D15 -1.45857 -0.00001 -0.00741 0.00231 -0.00510 -1.46367 D16 1.68236 -0.00001 -0.00914 0.00380 -0.00533 1.67703 D17 2.84124 -0.00005 -0.00748 0.00186 -0.00562 2.83561 D18 -0.30102 -0.00005 -0.00920 0.00335 -0.00585 -0.30687 D19 0.00035 0.00001 -0.00356 0.00228 -0.00127 -0.00092 D20 3.12564 0.00003 -0.00171 0.00175 0.00005 3.12568 D21 -3.12824 -0.00002 -0.00229 0.00093 -0.00136 -3.12959 D22 -0.00295 0.00000 -0.00044 0.00040 -0.00004 -0.00299 D23 -0.09786 -0.00003 -0.00366 -0.00171 -0.00537 -0.10323 D24 -2.16699 -0.00003 -0.00374 -0.00121 -0.00495 -2.17194 D25 2.09588 0.00003 -0.00382 -0.00040 -0.00422 2.09165 D26 3.05940 -0.00005 -0.00544 -0.00120 -0.00664 3.05276 D27 0.99026 -0.00005 -0.00552 -0.00070 -0.00622 0.98404 D28 -1.03005 0.00001 -0.00560 0.00011 -0.00549 -1.03554 D29 0.15749 0.00001 0.00486 -0.00011 0.00475 0.16224 D30 -2.91424 -0.00000 0.00367 0.00111 0.00478 -2.90947 D31 2.23809 0.00001 0.00473 -0.00041 0.00431 2.24240 D32 -0.83365 -0.00000 0.00354 0.00081 0.00434 -0.82931 D33 -2.01515 -0.00007 0.00506 -0.00148 0.00357 -2.01157 D34 1.19630 -0.00007 0.00387 -0.00026 0.00360 1.19990 D35 1.77452 -0.00009 -0.01547 -0.00513 -0.02059 1.75393 D36 -1.32474 -0.00009 -0.01539 -0.00448 -0.01987 -1.34461 D37 -2.31258 -0.00006 -0.01525 -0.00425 -0.01950 -2.33209 D38 0.87134 -0.00006 -0.01518 -0.00359 -0.01878 0.85256 D39 -0.27060 -0.00009 -0.01512 -0.00493 -0.02005 -0.29066 D40 2.91331 -0.00008 -0.01505 -0.00428 -0.01933 2.89399 D41 -0.12185 0.00004 0.00110 0.00130 0.00240 -0.11945 D42 3.12670 0.00003 -0.00730 0.00554 -0.00178 3.12492 D43 2.94192 0.00006 0.00235 -0.00000 0.00235 2.94426 D44 -0.09271 0.00006 -0.00605 0.00424 -0.00183 -0.09455 D45 0.05682 -0.00008 0.00464 -0.00689 -0.00225 0.05456 D46 -3.13516 0.00005 0.00231 -0.00263 -0.00032 -3.13548 D47 -3.01386 -0.00010 0.00348 -0.00569 -0.00221 -3.01607 D48 0.07735 0.00003 0.00116 -0.00143 -0.00027 0.07707 D49 -1.15532 0.00006 -0.00247 0.00435 0.00186 -1.15346 D50 1.87219 -0.00002 0.00217 -0.00089 0.00127 1.87346 D51 1.89069 0.00006 0.00506 0.00049 0.00555 1.89624 D52 -1.36499 -0.00002 0.00970 -0.00475 0.00496 -1.36003 D53 -3.07202 0.00007 0.00001 0.00205 0.00207 -3.06996 D54 -0.04635 -0.00001 0.00514 -0.00349 0.00164 -0.04471 D55 3.13961 -0.00002 -0.00171 -0.00034 -0.00205 3.13756 D56 -1.05619 -0.00002 -0.00230 0.00005 -0.00224 -1.05843 D57 1.05314 -0.00002 -0.00119 -0.00074 -0.00193 1.05121 D58 -3.08881 -0.00007 0.00172 -0.00290 -0.00118 -3.08999 D59 0.00258 0.00007 -0.00062 0.00138 0.00076 0.00334 D60 3.13430 -0.00002 -0.00161 -0.00093 -0.00254 3.13176 D61 -1.05969 -0.00001 -0.00207 -0.00052 -0.00260 -1.06229 D62 1.04795 -0.00005 -0.00127 -0.00137 -0.00265 1.04530 D63 -3.09227 0.00001 -0.00047 0.00101 0.00054 -3.09173 D64 0.06159 -0.00000 -0.00142 0.00131 -0.00012 0.06147 D65 0.00798 0.00001 -0.00051 0.00038 -0.00013 0.00785 D66 -3.12134 -0.00000 -0.00147 0.00068 -0.00079 -3.12213 D67 3.09809 -0.00002 0.00007 -0.00078 -0.00071 3.09739 D68 -0.06133 -0.00002 0.00126 -0.00153 -0.00026 -0.06160 D69 -0.00182 -0.00001 0.00016 -0.00013 0.00003 -0.00178 D70 3.12194 -0.00001 0.00136 -0.00088 0.00048 3.12242 D71 -0.00668 -0.00001 0.00015 -0.00014 0.00001 -0.00666 D72 -3.13953 0.00000 0.00019 0.00003 0.00022 -3.13931 D73 3.12259 0.00001 0.00111 -0.00044 0.00068 3.12327 D74 -0.01026 0.00001 0.00114 -0.00026 0.00088 -0.00938 D75 -0.00090 0.00000 0.00055 -0.00036 0.00020 -0.00070 D76 -3.13698 0.00001 0.00023 0.00020 0.00043 -3.13656 D77 3.13192 -0.00001 0.00052 -0.00053 -0.00001 3.13191 D78 -0.00416 0.00001 0.00019 0.00002 0.00022 -0.00395 D79 0.00701 0.00000 -0.00090 0.00061 -0.00029 0.00672 D80 -3.13376 0.00001 -0.00035 0.00049 0.00015 -3.13361 D81 -3.14009 -0.00001 -0.00057 0.00005 -0.00052 -3.14061 D82 0.00232 -0.00000 -0.00002 -0.00006 -0.00008 0.00224 D83 -0.00566 0.00000 0.00054 -0.00036 0.00018 -0.00549 D84 -3.12941 0.00000 -0.00067 0.00039 -0.00028 -3.12969 D85 3.13511 -0.00001 -0.00001 -0.00025 -0.00026 3.13485 D86 0.01136 -0.00001 -0.00122 0.00050 -0.00071 0.01065 D87 3.13523 -0.00002 -0.00182 0.00091 -0.00091 3.13432 D88 -0.02233 0.00000 -0.00112 0.00108 -0.00004 -0.02237 D89 -0.00570 -0.00002 -0.00013 -0.00056 -0.00069 -0.00639 D90 3.11992 -0.00000 0.00057 -0.00039 0.00018 3.12010 D91 -3.13408 0.00002 0.00164 -0.00085 0.00079 -3.13329 D92 0.00102 0.00003 0.00157 -0.00042 0.00116 0.00218 D93 0.00686 0.00002 -0.00004 0.00061 0.00057 0.00742 D94 -3.14122 0.00003 -0.00011 0.00105 0.00094 -3.14029 D95 0.00127 0.00001 0.00024 0.00012 0.00036 0.00162 D96 3.13850 0.00000 0.00062 -0.00022 0.00040 3.13890 D97 -3.12429 -0.00001 -0.00047 -0.00005 -0.00052 -3.12481 D98 0.01294 -0.00001 -0.00008 -0.00039 -0.00048 0.01247 D99 0.00211 0.00001 -0.00018 0.00029 0.00011 0.00222 D100 3.13768 -0.00000 -0.00076 0.00042 -0.00033 3.13734 D101 -3.13510 0.00001 -0.00056 0.00063 0.00007 -3.13503 D102 0.00046 0.00000 -0.00114 0.00076 -0.00038 0.00009 D103 -0.00096 -0.00001 0.00001 -0.00025 -0.00024 -0.00120 D104 3.13305 -0.00002 -0.00082 0.00008 -0.00074 3.13231 D105 -3.13653 0.00000 0.00059 -0.00038 0.00021 -3.13632 D106 -0.00252 -0.00001 -0.00024 -0.00005 -0.00029 -0.00281 D107 -0.00358 -0.00001 0.00010 -0.00021 -0.00011 -0.00369 D108 -3.13866 -0.00002 0.00017 -0.00065 -0.00048 -3.13914 D109 -3.13763 0.00000 0.00092 -0.00053 0.00039 -3.13724 D110 0.01048 -0.00001 0.00099 -0.00097 0.00002 0.01050 Item Value Threshold Converged? Maximum Force 0.000583 0.000450 NO RMS Force 0.000080 0.000300 YES Maximum Displacement 0.067843 0.001800 NO RMS Displacement 0.015368 0.001200 NO Predicted change in Energy=-9.118507D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003874 0.008079 0.167731 2 6 0 0.030342 0.105627 1.668946 3 6 0 1.148827 0.107277 2.392749 4 6 0 2.537598 0.010951 1.811719 5 6 0 2.522440 -0.233453 0.311193 6 6 0 1.398448 -0.167429 -0.429030 7 6 0 1.333087 -0.380592 -1.919216 8 8 0 0.836397 -1.362079 -2.430741 9 8 0 1.756609 0.698954 -2.596168 10 6 0 1.638375 0.609277 -4.025507 11 1 0 2.017400 1.557031 -4.408363 12 1 0 2.232571 -0.225889 -4.405732 13 1 0 0.593630 0.467713 -4.314012 14 6 0 3.858544 -0.643686 -0.223659 15 8 0 4.830614 -0.818507 0.485620 16 8 0 3.880202 -0.861225 -1.555422 17 6 0 5.134725 -1.320175 -2.082932 18 1 0 4.969758 -1.451249 -3.152621 19 1 0 5.919523 -0.581745 -1.900024 20 1 0 5.421252 -2.267502 -1.619053 21 1 0 3.050782 -0.840944 2.276904 22 6 0 3.351421 1.258194 2.187879 23 6 0 4.273281 1.205599 3.238969 24 6 0 4.976353 2.345673 3.630326 25 6 0 4.771839 3.557013 2.967696 26 6 0 3.860488 3.617797 1.911845 27 6 0 3.153762 2.477488 1.527698 28 1 0 2.454821 2.532076 0.697532 29 1 0 3.699069 4.554398 1.384107 30 1 0 5.321909 4.444919 3.267989 31 1 0 5.690061 2.284457 4.447888 32 1 0 4.449514 0.260966 3.747841 33 1 0 1.096437 0.195635 3.476066 34 1 0 -0.938957 0.189592 2.156080 35 1 0 -0.536050 -0.909981 -0.115296 36 6 0 -0.768370 1.168214 -0.476180 37 6 0 -0.587365 2.486559 -0.038477 38 6 0 -1.286865 3.535976 -0.635096 39 6 0 -2.180137 3.282368 -1.678023 40 6 0 -2.370688 1.971767 -2.117994 41 6 0 -1.670707 0.922629 -1.518930 42 1 0 -1.820947 -0.096486 -1.866846 43 1 0 -3.070067 1.762223 -2.923272 44 1 0 -2.727809 4.099550 -2.139903 45 1 0 -1.136450 4.552765 -0.281552 46 1 0 0.094430 2.688339 0.782862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504614 0.000000 3 C 2.504289 1.332255 0.000000 4 C 3.020342 2.513102 1.508496 0.000000 5 C 2.534185 2.858150 2.517099 1.520375 0.000000 6 C 1.527011 2.519480 2.846087 2.520008 1.347460 7 C 2.504640 3.848177 4.343387 3.940055 2.531983 8 O 3.053274 4.428467 5.051997 4.772605 3.410973 9 O 3.344925 4.639314 5.060511 4.529102 3.147797 10 C 4.540515 5.938538 6.456445 5.936313 4.505412 11 H 5.233945 6.556574 7.007948 6.430427 5.072978 12 H 5.092975 6.470041 6.892376 6.229432 4.725829 13 H 4.543688 6.020315 6.739348 6.442999 5.060086 14 C 3.928926 4.335730 3.840846 2.513206 1.496506 15 O 4.907313 5.029603 4.248503 2.775691 2.387548 16 O 4.330227 5.113979 4.897598 3.728393 2.392043 17 C 5.758070 6.493399 6.160903 4.866752 3.706324 18 H 6.149339 7.075959 6.912282 5.718225 4.412527 19 H 6.294315 6.920439 6.454626 5.056257 4.068287 20 H 6.141567 6.745709 6.323587 5.027624 4.033152 21 H 3.801723 3.223145 2.128374 1.097942 2.124196 22 C 4.104857 3.553487 2.493592 1.536040 2.536567 23 C 5.393922 4.655905 3.418277 2.544961 3.702457 24 C 6.494571 5.773027 4.603474 3.834812 4.867260 25 C 6.570253 6.006714 5.035619 4.347721 5.146303 26 C 5.562865 5.202342 4.461853 3.843098 4.380021 27 C 4.227208 3.924466 3.222729 2.558151 3.037705 28 H 3.557863 3.565024 3.234043 2.757596 2.793202 29 H 5.983566 5.773410 5.224747 4.709011 5.045703 30 H 7.588059 7.027594 6.082417 5.434444 6.202164 31 H 7.472239 6.671000 5.439349 4.696407 5.786703 32 H 5.713568 4.886207 3.571335 2.732490 3.970972 33 H 3.489119 2.100081 1.088176 2.209322 3.497717 34 H 2.208033 1.088067 2.102767 3.498133 3.945104 35 H 1.102023 2.129736 3.188089 3.742835 3.161319 36 C 1.535218 2.523608 3.609984 4.183679 3.662520 37 C 2.556355 2.994277 3.819190 4.395140 4.146278 38 C 3.841431 4.337157 5.182317 5.747976 5.441953 39 C 4.347146 5.116649 6.142832 6.718444 6.199371 40 C 3.836555 4.856783 6.017484 6.586252 5.891234 41 C 2.546654 3.704539 4.890378 5.443731 4.718935 42 H 2.735034 3.996242 5.196656 5.704411 4.860825 43 H 4.698982 5.783192 6.985556 7.545396 6.761702 44 H 5.433913 6.169777 7.177151 7.749612 7.235185 45 H 4.707055 4.994285 5.668928 6.205521 6.053652 46 H 2.751433 2.731237 3.219530 3.767761 3.828129 6 7 8 9 10 6 C 0.000000 7 C 1.506773 0.000000 8 O 2.397902 1.213126 0.000000 9 O 2.361225 1.342779 2.263186 0.000000 10 C 3.687206 2.347233 2.659453 1.437022 0.000000 11 H 4.380862 3.227773 3.718462 2.021969 1.090173 12 H 4.063660 2.648729 2.672231 2.087198 1.093225 13 H 4.017987 2.646028 2.637003 2.087338 1.093054 14 C 2.514174 3.053206 3.810600 3.442327 4.577458 15 O 3.611130 4.267049 4.975380 4.609731 5.707822 16 O 2.812333 2.617471 3.206522 2.833189 3.645475 17 C 4.245466 3.919448 4.312580 3.968874 4.440816 18 H 4.671231 3.986599 4.196872 3.906064 4.013204 19 H 4.772379 4.590886 5.169986 4.410744 4.925895 20 H 4.691419 4.512607 4.743366 4.815000 5.327010 21 H 3.241282 4.557392 5.228479 5.271906 6.619548 22 C 3.562965 4.860815 5.875612 5.073784 6.477792 23 C 4.858405 6.145537 7.109905 6.374885 7.750545 24 C 5.966193 7.176582 8.223332 7.200532 8.530472 25 C 6.065392 7.156232 8.296281 6.943824 8.210520 26 C 5.086185 6.087027 7.266522 5.767853 7.017203 27 C 3.729008 4.833705 5.981780 4.703349 6.051835 28 H 3.110047 4.072996 5.250698 3.833575 5.164382 29 H 5.556616 6.392492 7.599517 5.871984 7.005311 30 H 7.094734 8.130397 9.290671 7.818693 9.026387 31 H 6.943631 8.162458 9.174465 8.222201 9.540483 32 H 5.190259 6.499174 7.339194 6.905797 8.273378 33 H 3.933548 5.431124 6.114283 6.128718 7.532490 34 H 3.503387 4.700567 5.157373 5.487202 6.710499 35 H 2.095732 2.651047 2.729338 3.741615 4.725042 36 C 2.545832 2.982829 3.577424 3.330176 4.324645 37 C 3.337609 3.930123 4.749951 3.902759 4.937055 38 C 4.579145 4.883914 5.632364 4.599699 5.349532 39 C 5.125168 5.081160 5.589003 4.797393 5.218921 40 C 4.651359 4.392158 4.636565 4.345490 4.644090 41 C 3.434503 3.298695 3.512386 3.599578 4.163069 42 H 3.526592 3.167237 2.996862 3.736782 4.138216 43 H 5.469225 4.998754 5.026361 4.953215 4.971281 44 H 6.177394 6.050723 6.528211 5.646436 5.899244 45 H 5.359822 5.754874 6.595189 5.345942 6.104749 46 H 3.365198 4.272451 5.223375 4.258912 5.461381 11 12 13 14 15 11 H 0.000000 12 H 1.795859 0.000000 13 H 1.795170 1.782029 0.000000 14 C 5.073925 4.506448 5.350314 0.000000 15 O 6.124413 5.570130 6.530151 1.215961 0.000000 16 O 4.178190 3.352999 4.491932 1.349588 2.251880 17 C 4.837733 3.874965 5.366172 2.354395 2.634695 18 H 4.398074 3.250228 4.917493 3.235085 3.695473 19 H 5.108101 4.472004 5.940862 2.657381 2.633073 20 H 5.830396 4.701217 6.168479 2.650653 2.622611 21 H 7.177113 6.760575 7.154743 2.635185 2.525273 22 C 6.736418 6.850549 7.106677 3.112850 3.065679 23 C 7.980864 8.040840 8.433969 3.947360 3.462450 24 C 8.602202 8.872400 9.265393 5.003894 4.463457 25 C 8.123614 8.667506 8.945640 5.353944 5.030838 26 C 6.898460 7.572041 7.704329 4.766614 4.759838 27 C 6.113541 6.585015 6.687231 3.647697 3.842049 28 H 5.216533 5.805090 5.730725 3.592282 4.112871 29 H 6.735350 7.650098 7.668984 5.443383 5.563792 30 H 8.842288 9.499813 9.780671 6.342471 5.973826 31 H 9.615132 9.830699 10.297818 5.809631 5.105546 32 H 8.609218 8.463605 8.938908 4.115878 3.457251 33 H 8.053931 7.974410 7.811028 4.692724 4.890331 34 H 7.328155 7.299904 6.654944 5.419734 6.090538 35 H 5.571057 5.151804 4.561079 4.403988 5.400977 36 C 4.834641 5.137173 4.132154 4.975447 6.018367 37 C 5.171530 5.863644 4.873468 5.440480 6.368095 38 C 5.391840 6.384024 5.146351 6.641843 7.592172 39 C 5.296306 6.262608 4.750211 7.348111 8.405305 40 C 4.967204 5.590477 3.983950 7.016582 8.150042 41 C 4.727940 4.988817 3.625831 5.890983 7.022603 42 H 4.891456 4.784736 3.483838 5.937685 7.092156 43 H 5.303765 5.853909 4.127056 7.815495 8.983400 44 H 5.841859 6.960516 5.380423 8.339684 9.392041 45 H 5.995979 7.155047 5.995129 7.208080 8.065046 46 H 5.650353 6.323439 5.581981 5.126794 5.900658 16 17 18 19 20 16 O 0.000000 17 C 1.436220 0.000000 18 H 2.021460 1.090242 0.000000 19 H 2.087029 1.092997 1.796410 0.000000 20 H 2.087222 1.093028 1.794978 1.780168 0.000000 21 H 3.921106 4.855991 5.790913 5.073813 4.778355 22 C 4.334034 5.297923 6.203308 5.166379 5.586364 23 C 5.235691 5.953508 6.956748 5.684537 6.081172 24 C 6.194976 6.790055 7.773353 6.328042 7.002521 25 C 6.385487 7.030469 7.910760 6.491625 7.442109 26 C 5.664271 6.478078 7.250828 6.033748 7.038464 27 C 4.602212 5.602063 6.374809 5.362613 6.128498 28 H 4.315323 5.454604 6.084033 5.333605 6.099363 29 H 6.164627 6.970802 7.633108 6.488135 7.650047 30 H 7.314300 7.867891 8.724278 7.234144 8.303593 31 H 7.015029 7.480199 8.499533 6.968769 7.589491 32 H 5.450508 6.080086 7.128724 5.896564 6.011737 33 H 5.846553 7.036186 7.852027 7.264215 7.122591 34 H 6.172825 7.558984 8.110954 8.005354 7.793664 35 H 4.645387 6.016439 6.311278 6.705775 6.292344 36 C 5.185808 6.604563 6.852082 7.058158 7.170894 37 C 5.785148 7.170309 7.489047 7.430978 7.823221 38 C 6.846967 8.180174 8.387829 8.395695 8.924537 39 C 7.342486 8.651853 8.700722 8.976923 9.411995 40 C 6.885925 8.195690 8.165148 8.677300 8.884518 41 C 5.830614 7.187640 7.238785 7.747255 7.777071 42 H 5.760635 7.065797 7.042888 7.755737 7.564665 43 H 7.553790 8.804883 8.661281 9.346334 9.489055 44 H 8.283521 9.549665 9.544082 9.836078 10.354604 45 H 7.490049 8.778612 9.031998 8.875213 9.555543 46 H 5.692016 7.048796 7.509529 7.198821 7.661892 21 22 23 24 25 21 H 0.000000 22 C 2.122425 0.000000 23 C 2.570684 1.399065 0.000000 24 C 3.961579 2.429747 1.395435 0.000000 25 C 4.772972 2.812521 2.418945 1.395797 0.000000 26 C 4.546346 2.429624 2.783946 2.411769 1.396093 27 C 3.403514 1.400566 2.408210 2.785724 2.420153 28 H 3.771849 2.155876 3.394884 3.872228 3.401869 29 H 5.507002 3.410553 3.871006 3.399326 2.157165 30 H 5.837861 3.899318 3.404946 2.158131 1.086798 31 H 4.631101 3.410292 2.152367 1.086984 2.157197 32 H 2.309614 2.152616 1.087355 2.153456 3.402418 33 H 2.516336 2.805960 3.341943 4.438492 5.006584 34 H 4.122453 4.421568 5.419626 6.466296 6.679179 35 H 4.311930 5.011788 6.233493 7.417247 7.591611 36 C 5.118799 4.906932 6.262745 7.159025 6.946982 37 C 5.446960 4.688238 6.000700 6.665952 6.237308 38 C 6.815595 5.888223 7.166189 7.670628 7.049003 39 C 7.746331 7.045609 8.374747 8.959425 8.365888 40 C 7.524546 7.196683 8.568920 9.336059 8.910271 41 C 6.309595 6.250984 7.618968 8.527795 8.281074 42 H 6.438837 6.710391 8.056327 9.076692 8.954646 43 H 8.442932 8.222738 9.602490 10.393986 9.970971 44 H 8.792541 7.984988 9.290990 9.783953 9.089919 45 H 7.291824 6.090424 7.270679 7.585539 6.815937 46 H 4.840249 3.824575 5.068903 5.662035 5.235097 26 27 28 29 30 26 C 0.000000 27 C 1.395469 0.000000 28 H 2.151568 1.086588 0.000000 29 H 1.087099 2.152100 2.471705 0.000000 30 H 2.158473 3.405915 4.299582 2.488896 0.000000 31 H 3.399506 3.872671 4.959159 4.301561 2.489035 32 H 3.871195 3.394257 4.294313 4.958222 4.300790 33 H 4.668829 3.638074 3.876134 5.490793 5.996193 34 H 5.903128 4.730717 4.374051 6.415510 7.651313 35 H 6.628696 5.271535 4.631819 7.074170 8.627702 36 C 5.755819 4.594872 3.691433 5.906346 7.864292 37 C 4.986668 4.055739 3.130284 4.967215 7.048930 38 C 5.743592 5.051459 4.096819 5.474843 7.728916 39 C 7.034828 6.274946 5.262037 6.749797 9.060642 40 C 7.601090 6.638251 5.614861 7.468376 9.710887 41 C 7.044733 5.913969 4.952071 7.102948 9.177025 42 H 7.768727 6.549504 5.636273 7.916439 9.900065 43 H 8.651827 7.684972 6.650360 8.495350 10.768186 44 H 7.749478 7.118656 6.112910 7.343725 9.703738 45 H 5.536655 5.097654 4.235447 5.114359 7.370296 46 H 4.040011 3.155749 2.367096 4.103303 6.048798 31 32 33 34 35 31 H 0.000000 32 H 2.474578 0.000000 33 H 5.138969 3.364708 0.000000 34 H 7.320158 5.619112 2.425949 0.000000 35 H 8.354132 6.414888 4.096984 2.555493 0.000000 36 C 8.197790 6.774346 4.477015 2.813467 2.122051 37 C 7.718445 6.682786 4.520568 3.196210 3.397796 38 C 8.722414 7.927286 5.808585 4.371497 4.538771 39 C 10.023104 9.084115 6.843134 5.079974 4.766647 40 C 10.401165 9.156966 6.816825 4.847031 3.959945 41 C 9.572794 8.101468 5.756352 3.818180 2.572176 42 H 10.097524 8.424439 6.094520 4.128400 2.319626 43 H 11.460653 10.163741 7.795222 5.728405 4.631052 44 H 10.842236 10.045608 7.836104 6.078095 5.830801 45 H 8.608952 8.115328 6.171714 5.001833 5.498155 46 H 6.701240 5.800862 3.804069 3.032714 3.761927 36 37 38 39 40 36 C 0.000000 37 C 1.400850 0.000000 38 C 2.429071 1.395180 0.000000 39 C 2.811967 2.420401 1.396405 0.000000 40 C 2.430776 2.787407 2.412552 1.395550 0.000000 41 C 1.400661 2.410653 2.785333 2.419339 1.396260 42 H 2.154376 3.396584 3.872626 3.403135 2.154753 43 H 3.411586 3.874341 3.400259 2.157189 1.086975 44 H 3.898732 3.405765 2.158329 1.086768 2.157655 45 H 3.410066 2.151694 1.086959 2.157156 3.399620 46 H 2.154157 1.086351 2.153385 3.403304 3.873661 41 42 43 44 45 41 C 0.000000 42 H 1.087296 0.000000 43 H 2.152976 2.476113 0.000000 44 H 3.405276 4.301591 2.488756 0.000000 45 H 3.872264 4.959560 4.301708 2.488232 0.000000 46 H 3.395834 4.294750 4.960561 4.301059 2.474697 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.311071 -0.404374 1.509427 2 6 0 0.383253 -1.357520 2.212655 3 6 0 -0.945291 -1.287549 2.142114 4 6 0 -1.701133 -0.247902 1.352558 5 6 0 -0.783310 0.806898 0.755450 6 6 0 0.559806 0.699611 0.768764 7 6 0 1.511503 1.704900 0.173758 8 8 0 2.212554 2.435409 0.842009 9 8 0 1.587263 1.589656 -1.161919 10 6 0 2.544799 2.453022 -1.796550 11 1 0 2.477798 2.228235 -2.861191 12 1 0 2.297874 3.501006 -1.607081 13 1 0 3.551020 2.247571 -1.422282 14 6 0 -1.526302 2.002294 0.247000 15 8 0 -2.730091 2.131342 0.360134 16 8 0 -0.739685 2.954738 -0.296573 17 6 0 -1.422299 4.141036 -0.731849 18 1 0 -0.645005 4.794835 -1.128066 19 1 0 -2.155286 3.898330 -1.505456 20 1 0 -1.934558 4.617622 0.107893 21 1 0 -2.394409 0.267297 2.030361 22 6 0 -2.572051 -0.929375 0.286483 23 6 0 -3.941900 -1.108790 0.507183 24 6 0 -4.734170 -1.778661 -0.425994 25 6 0 -4.166143 -2.273257 -1.601141 26 6 0 -2.801760 -2.091644 -1.834704 27 6 0 -2.010936 -1.427594 -0.896104 28 1 0 -0.952192 -1.281331 -1.091915 29 1 0 -2.350641 -2.466312 -2.750073 30 1 0 -4.782452 -2.791129 -2.331279 31 1 0 -5.797089 -1.906315 -0.237738 32 1 0 -4.393454 -0.710807 1.412749 33 1 0 -1.557798 -2.019524 2.664776 34 1 0 0.861553 -2.143153 2.793946 35 1 0 1.908747 0.127631 2.267193 36 6 0 2.319949 -1.132892 0.610360 37 6 0 1.916339 -2.184138 -0.222924 38 6 0 2.838252 -2.835066 -1.043227 39 6 0 4.179206 -2.445469 -1.041145 40 6 0 4.591822 -1.402288 -0.211036 41 6 0 3.668050 -0.752793 0.610149 42 1 0 3.994050 0.060921 1.253426 43 1 0 5.634857 -1.096766 -0.195245 44 1 0 4.897832 -2.955314 -1.677305 45 1 0 2.508703 -3.650543 -1.681878 46 1 0 0.877581 -2.502114 -0.217407 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2764117 0.1771226 0.1334418 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2326.0933070133 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.49D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133847/Gau-95070.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000501 0.000131 0.000891 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.26193765 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123011 -0.000032425 -0.000014348 2 6 0.000151123 0.000035007 -0.000035147 3 6 -0.000081553 -0.000000031 0.000066414 4 6 0.000018399 -0.000108234 -0.000028204 5 6 0.000016084 -0.000143932 0.000035155 6 6 -0.000092122 0.000131153 -0.000134159 7 6 0.000266322 -0.000092246 0.000017126 8 8 -0.000055319 -0.000009006 0.000152902 9 8 -0.000008334 0.000033136 0.000019614 10 6 0.000035851 0.000068569 0.000032545 11 1 -0.000014274 -0.000000272 0.000003844 12 1 -0.000007524 -0.000011685 -0.000003879 13 1 0.000001779 -0.000027164 -0.000004293 14 6 -0.000066415 0.000041057 0.000134599 15 8 -0.000028798 0.000072128 -0.000044126 16 8 -0.000050387 -0.000004575 -0.000119848 17 6 -0.000053581 -0.000035331 -0.000047899 18 1 -0.000010572 0.000001668 0.000007539 19 1 0.000008476 0.000004546 0.000007770 20 1 0.000021745 0.000021339 0.000023404 21 1 0.000063900 0.000040987 -0.000026101 22 6 -0.000038881 0.000115989 -0.000132782 23 6 -0.000031738 0.000044126 0.000047642 24 6 -0.000050779 -0.000038931 -0.000022741 25 6 -0.000069029 -0.000008247 -0.000045113 26 6 0.000061627 -0.000016376 0.000089136 27 6 0.000073714 -0.000042467 0.000026244 28 1 -0.000007702 0.000003510 -0.000010510 29 1 0.000001559 -0.000003659 -0.000008901 30 1 0.000006119 -0.000005613 -0.000003403 31 1 0.000004304 0.000000065 -0.000003300 32 1 0.000011992 -0.000016533 0.000007604 33 1 0.000009113 -0.000036207 0.000000310 34 1 -0.000033555 -0.000021182 -0.000012767 35 1 -0.000014949 0.000067867 0.000007399 36 6 0.000081617 0.000049819 0.000032886 37 6 -0.000070901 0.000031312 -0.000022635 38 6 -0.000008780 -0.000066347 -0.000047662 39 6 0.000024882 -0.000045918 0.000040229 40 6 0.000015962 -0.000003040 0.000041408 41 6 0.000051735 0.000041001 -0.000018231 42 1 -0.000038711 -0.000020818 0.000015593 43 1 0.000007448 -0.000002094 -0.000007950 44 1 0.000009890 0.000000469 -0.000007701 45 1 -0.000014036 -0.000004104 0.000017420 46 1 0.000027311 -0.000007309 -0.000025082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266322 RMS 0.000055712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000300291 RMS 0.000058026 Search for a local minimum. Step number 18 out of a maximum of 248 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 14 15 16 17 18 DE= -1.16D-05 DEPred=-9.12D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 6.04D-02 DXNew= 2.6657D+00 1.8117D-01 Trust test= 1.27D+00 RLast= 6.04D-02 DXMaxT set to 1.59D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00206 0.00503 0.00830 0.00984 0.01127 Eigenvalues --- 0.01395 0.01505 0.01510 0.01674 0.01798 Eigenvalues --- 0.01841 0.01948 0.01978 0.02165 0.02175 Eigenvalues --- 0.02201 0.02621 0.02803 0.02814 0.02825 Eigenvalues --- 0.02834 0.02842 0.02848 0.02851 0.02859 Eigenvalues --- 0.02861 0.02862 0.02863 0.02864 0.02866 Eigenvalues --- 0.02869 0.02877 0.02966 0.04811 0.05442 Eigenvalues --- 0.06044 0.06316 0.06536 0.06683 0.06746 Eigenvalues --- 0.07198 0.10305 0.10341 0.10756 0.10760 Eigenvalues --- 0.15291 0.15916 0.15965 0.15995 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16011 Eigenvalues --- 0.16029 0.16042 0.16166 0.16387 0.17532 Eigenvalues --- 0.20619 0.20861 0.21412 0.21941 0.21998 Eigenvalues --- 0.22003 0.22012 0.23205 0.23473 0.23722 Eigenvalues --- 0.23852 0.24292 0.24908 0.25007 0.25208 Eigenvalues --- 0.25884 0.26466 0.27876 0.28123 0.29841 Eigenvalues --- 0.30135 0.31286 0.31746 0.31864 0.31926 Eigenvalues --- 0.31932 0.31940 0.31952 0.32035 0.32076 Eigenvalues --- 0.32287 0.32833 0.33176 0.33205 0.33234 Eigenvalues --- 0.33245 0.33252 0.33255 0.33267 0.33292 Eigenvalues --- 0.33315 0.33596 0.33937 0.35917 0.38310 Eigenvalues --- 0.43342 0.44755 0.47544 0.50207 0.50375 Eigenvalues --- 0.50414 0.50546 0.50630 0.51552 0.53059 Eigenvalues --- 0.55695 0.55881 0.56482 0.56612 0.56736 Eigenvalues --- 0.56758 0.56875 0.57234 0.57928 0.78270 Eigenvalues --- 0.96154 0.98199 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 RFO step: Lambda=-8.52205386D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.80994 -0.80597 -0.02335 0.00682 0.01256 Iteration 1 RMS(Cart)= 0.01274062 RMS(Int)= 0.00004543 Iteration 2 RMS(Cart)= 0.00007981 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84331 -0.00001 -0.00018 0.00007 -0.00011 2.84320 R2 2.88563 -0.00004 0.00091 -0.00081 0.00010 2.88573 R3 2.08252 -0.00005 -0.00001 -0.00008 -0.00009 2.08243 R4 2.90114 -0.00007 0.00063 -0.00050 0.00014 2.90128 R5 2.51760 -0.00000 -0.00009 -0.00000 -0.00009 2.51751 R6 2.05615 0.00002 0.00008 -0.00004 0.00004 2.05619 R7 2.85064 0.00006 0.00021 0.00006 0.00027 2.85092 R8 2.05635 -0.00000 0.00004 -0.00008 -0.00004 2.05632 R9 2.87309 -0.00008 -0.00044 -0.00009 -0.00053 2.87256 R10 2.07481 -0.00001 -0.00009 0.00004 -0.00005 2.07476 R11 2.90270 -0.00001 0.00010 -0.00009 0.00001 2.90270 R12 2.54633 -0.00018 0.00004 0.00002 0.00006 2.54639 R13 2.82799 -0.00017 -0.00138 0.00020 -0.00118 2.82680 R14 2.84739 -0.00022 -0.00124 0.00004 -0.00121 2.84618 R15 2.29248 -0.00003 -0.00013 0.00009 -0.00004 2.29243 R16 2.53748 0.00003 0.00074 -0.00015 0.00059 2.53807 R17 2.71558 -0.00003 -0.00024 -0.00010 -0.00034 2.71524 R18 2.06013 -0.00001 0.00015 -0.00013 0.00002 2.06015 R19 2.06590 0.00001 0.00008 -0.00005 0.00003 2.06593 R20 2.06557 0.00000 0.00005 -0.00005 -0.00001 2.06557 R21 2.29783 -0.00006 0.00027 -0.00004 0.00023 2.29806 R22 2.55035 0.00013 -0.00015 0.00029 0.00014 2.55049 R23 2.71406 -0.00002 0.00004 -0.00019 -0.00015 2.71391 R24 2.06026 -0.00001 0.00009 -0.00010 -0.00002 2.06024 R25 2.06547 0.00001 0.00007 -0.00004 0.00002 2.06549 R26 2.06552 -0.00000 0.00003 -0.00009 -0.00005 2.06547 R27 2.64385 -0.00001 0.00022 0.00004 0.00026 2.64412 R28 2.64669 -0.00007 -0.00006 0.00004 -0.00002 2.64667 R29 2.63699 -0.00008 -0.00014 0.00004 -0.00010 2.63689 R30 2.05480 0.00002 0.00011 0.00000 0.00011 2.05491 R31 2.63767 -0.00003 0.00015 0.00004 0.00019 2.63786 R32 2.05410 0.00000 0.00003 -0.00005 -0.00002 2.05408 R33 2.63823 -0.00009 -0.00018 0.00006 -0.00012 2.63812 R34 2.05375 -0.00000 0.00001 -0.00005 -0.00004 2.05371 R35 2.63705 -0.00000 0.00025 0.00004 0.00029 2.63734 R36 2.05432 0.00000 0.00004 -0.00005 -0.00002 2.05430 R37 2.05335 0.00001 -0.00009 0.00010 0.00001 2.05336 R38 2.64722 -0.00005 0.00015 -0.00004 0.00011 2.64734 R39 2.64687 -0.00003 -0.00007 0.00011 0.00004 2.64691 R40 2.63651 -0.00005 0.00009 0.00001 0.00010 2.63661 R41 2.05291 -0.00000 -0.00018 0.00012 -0.00006 2.05285 R42 2.63882 -0.00006 0.00000 0.00005 0.00005 2.63888 R43 2.05405 0.00000 0.00003 -0.00005 -0.00002 2.05403 R44 2.63721 -0.00006 -0.00004 0.00008 0.00005 2.63725 R45 2.05369 -0.00000 0.00002 -0.00005 -0.00003 2.05367 R46 2.63855 -0.00007 0.00008 -0.00003 0.00006 2.63861 R47 2.05408 0.00000 0.00004 -0.00005 -0.00001 2.05407 R48 2.05469 0.00002 -0.00003 0.00008 0.00004 2.05473 A1 1.96201 -0.00008 0.00019 -0.00037 -0.00019 1.96182 A2 1.89534 -0.00001 -0.00046 0.00006 -0.00040 1.89493 A3 1.95879 0.00012 0.00027 0.00040 0.00068 1.95947 A4 1.82485 0.00005 0.00054 0.00026 0.00080 1.82565 A5 1.96312 -0.00004 -0.00018 -0.00051 -0.00068 1.96244 A6 1.84977 -0.00004 -0.00041 0.00022 -0.00019 1.84957 A7 2.16146 0.00004 -0.00009 0.00026 0.00017 2.16163 A8 2.02198 -0.00005 -0.00008 -0.00021 -0.00029 2.02169 A9 2.09968 0.00001 0.00017 -0.00004 0.00013 2.09981 A10 2.16950 -0.00003 -0.00040 0.00002 -0.00039 2.16911 A11 2.09503 0.00003 0.00030 -0.00002 0.00029 2.09532 A12 2.01857 0.00001 0.00010 -0.00001 0.00009 2.01867 A13 1.96192 -0.00005 0.00026 -0.00039 -0.00013 1.96179 A14 1.89300 0.00004 -0.00019 0.00051 0.00032 1.89332 A15 1.91941 -0.00002 0.00029 -0.00081 -0.00052 1.91889 A16 1.87349 0.00000 -0.00030 0.00025 -0.00005 1.87344 A17 1.95789 0.00007 0.00037 0.00033 0.00070 1.95859 A18 1.85316 -0.00004 -0.00052 0.00020 -0.00032 1.85284 A19 2.14434 0.00006 -0.00004 0.00009 0.00004 2.14438 A20 1.96915 0.00024 -0.00009 0.00059 0.00050 1.96965 A21 2.16741 -0.00030 0.00014 -0.00059 -0.00045 2.16696 A22 2.15646 0.00007 -0.00048 0.00038 -0.00011 2.15635 A23 1.94244 0.00022 -0.00001 0.00041 0.00041 1.94284 A24 2.18041 -0.00029 0.00071 -0.00087 -0.00015 2.18027 A25 2.15224 -0.00015 0.00070 -0.00045 0.00025 2.15249 A26 1.95107 -0.00006 -0.00002 -0.00052 -0.00055 1.95052 A27 2.17367 0.00020 -0.00074 0.00094 0.00020 2.17387 A28 2.01012 0.00007 0.00023 -0.00007 0.00015 2.01027 A29 1.84051 0.00001 0.00009 0.00005 0.00014 1.84064 A30 1.92719 0.00000 0.00013 0.00002 0.00014 1.92733 A31 1.92757 0.00000 0.00022 -0.00009 0.00013 1.92770 A32 1.93161 0.00001 -0.00021 0.00009 -0.00011 1.93149 A33 1.93072 0.00000 -0.00022 0.00010 -0.00012 1.93060 A34 1.90579 -0.00002 0.00000 -0.00016 -0.00016 1.90563 A35 2.14680 0.00010 -0.00024 0.00042 0.00019 2.14699 A36 1.99456 -0.00019 0.00077 -0.00095 -0.00018 1.99438 A37 2.14076 0.00009 -0.00049 0.00051 0.00002 2.14078 A38 2.01304 0.00006 0.00042 -0.00023 0.00019 2.01323 A39 1.84068 -0.00001 0.00020 -0.00022 -0.00003 1.84065 A40 1.92819 -0.00001 -0.00004 -0.00001 -0.00005 1.92814 A41 1.92843 0.00001 -0.00007 0.00015 0.00008 1.92851 A42 1.93271 0.00001 -0.00011 0.00007 -0.00004 1.93267 A43 1.93036 0.00002 0.00003 0.00013 0.00016 1.93052 A44 1.90318 -0.00002 -0.00000 -0.00013 -0.00013 1.90305 A45 2.09735 -0.00015 -0.00098 -0.00023 -0.00121 2.09614 A46 2.11377 0.00015 0.00107 0.00011 0.00117 2.11495 A47 2.07128 0.00000 -0.00011 0.00009 -0.00002 2.07126 A48 2.10827 0.00000 0.00018 -0.00006 0.00012 2.10840 A49 2.08408 0.00000 -0.00007 0.00008 0.00002 2.08410 A50 2.09077 -0.00001 -0.00011 -0.00003 -0.00014 2.09063 A51 2.09679 -0.00000 -0.00005 -0.00000 -0.00005 2.09673 A52 2.08949 0.00000 0.00007 -0.00002 0.00005 2.08954 A53 2.09687 -0.00000 -0.00001 0.00002 0.00000 2.09688 A54 2.08572 0.00000 -0.00012 0.00004 -0.00008 2.08564 A55 2.09866 -0.00000 -0.00001 -0.00002 -0.00003 2.09863 A56 2.09879 0.00000 0.00013 -0.00002 0.00011 2.09890 A57 2.09811 0.00001 0.00023 -0.00001 0.00022 2.09833 A58 2.09623 -0.00000 0.00004 -0.00000 0.00003 2.09626 A59 2.08885 -0.00001 -0.00027 0.00002 -0.00026 2.08859 A60 2.10616 -0.00002 -0.00013 -0.00006 -0.00019 2.10597 A61 2.08822 0.00001 0.00049 -0.00009 0.00040 2.08862 A62 2.08867 0.00001 -0.00035 0.00015 -0.00020 2.08847 A63 2.11195 0.00012 0.00005 0.00020 0.00024 2.11219 A64 2.09880 -0.00012 -0.00009 -0.00032 -0.00041 2.09839 A65 2.07243 0.00001 0.00005 0.00012 0.00016 2.07260 A66 2.10537 -0.00002 -0.00010 -0.00012 -0.00022 2.10515 A67 2.08533 -0.00000 -0.00001 0.00003 0.00001 2.08534 A68 2.09239 0.00002 0.00013 0.00009 0.00022 2.09260 A69 2.09844 0.00001 0.00008 0.00004 0.00011 2.09855 A70 2.08880 -0.00001 -0.00001 -0.00008 -0.00009 2.08871 A71 2.09594 -0.00000 -0.00007 0.00004 -0.00003 2.09592 A72 2.08675 0.00001 -0.00006 0.00007 0.00001 2.08676 A73 2.09813 -0.00000 0.00005 -0.00004 0.00000 2.09813 A74 2.09829 -0.00000 0.00001 -0.00002 -0.00001 2.09827 A75 2.09663 -0.00001 0.00007 -0.00009 -0.00003 2.09661 A76 2.09724 0.00001 -0.00001 0.00006 0.00005 2.09729 A77 2.08929 0.00000 -0.00007 0.00004 -0.00003 2.08926 A78 2.10672 0.00001 -0.00003 -0.00001 -0.00004 2.10668 A79 2.08469 0.00001 0.00012 0.00002 0.00014 2.08484 A80 2.09176 -0.00001 -0.00008 -0.00001 -0.00010 2.09166 D1 0.05587 -0.00002 0.00604 -0.00153 0.00451 0.06038 D2 -3.09812 0.00001 0.00625 -0.00073 0.00551 -3.09261 D3 2.06630 -0.00000 0.00653 -0.00139 0.00513 2.07144 D4 -1.08769 0.00002 0.00673 -0.00060 0.00613 -1.08155 D5 -2.17779 0.00000 0.00590 -0.00086 0.00504 -2.17275 D6 0.95141 0.00003 0.00610 -0.00006 0.00604 0.95744 D7 0.00532 -0.00002 -0.00681 0.00124 -0.00557 -0.00025 D8 3.05651 -0.00005 -0.00416 0.00031 -0.00385 3.05266 D9 -2.04739 0.00001 -0.00668 0.00120 -0.00547 -2.05286 D10 1.00380 -0.00002 -0.00403 0.00028 -0.00375 1.00005 D11 2.23669 0.00005 -0.00642 0.00104 -0.00538 2.23131 D12 -0.99531 0.00002 -0.00377 0.00011 -0.00366 -0.99896 D13 0.76940 -0.00001 -0.00375 0.00384 0.00009 0.76948 D14 -2.37309 -0.00001 -0.00401 0.00364 -0.00037 -2.37346 D15 -1.46367 0.00003 -0.00410 0.00445 0.00035 -1.46332 D16 1.67703 0.00003 -0.00435 0.00424 -0.00011 1.67692 D17 2.83561 0.00001 -0.00442 0.00427 -0.00015 2.83546 D18 -0.30687 0.00001 -0.00467 0.00406 -0.00061 -0.30748 D19 -0.00092 0.00004 -0.00064 0.00143 0.00079 -0.00013 D20 3.12568 0.00004 0.00021 0.00049 0.00070 3.12639 D21 -3.12959 0.00001 -0.00085 0.00060 -0.00025 -3.12984 D22 -0.00299 0.00001 -0.00000 -0.00034 -0.00034 -0.00332 D23 -0.10323 -0.00002 -0.00433 -0.00078 -0.00511 -0.10834 D24 -2.17194 -0.00002 -0.00400 -0.00118 -0.00518 -2.17712 D25 2.09165 0.00002 -0.00343 -0.00126 -0.00469 2.08696 D26 3.05276 -0.00002 -0.00515 0.00013 -0.00503 3.04773 D27 0.98404 -0.00002 -0.00482 -0.00027 -0.00510 0.97895 D28 -1.03554 0.00002 -0.00425 -0.00036 -0.00461 -1.04016 D29 0.16224 -0.00001 0.00353 0.00047 0.00399 0.16624 D30 -2.90947 -0.00002 0.00333 -0.00076 0.00257 -2.90689 D31 2.24240 0.00002 0.00326 0.00102 0.00428 2.24668 D32 -0.82931 0.00001 0.00306 -0.00020 0.00286 -0.82645 D33 -2.01157 0.00001 0.00264 0.00160 0.00424 -2.00733 D34 1.19990 -0.00000 0.00245 0.00037 0.00282 1.20272 D35 1.75393 -0.00003 -0.01659 -0.00152 -0.01810 1.73583 D36 -1.34461 -0.00001 -0.01590 -0.00078 -0.01667 -1.36128 D37 -2.33209 -0.00006 -0.01574 -0.00241 -0.01815 -2.35024 D38 0.85256 -0.00005 -0.01505 -0.00167 -0.01673 0.83583 D39 -0.29066 -0.00005 -0.01622 -0.00181 -0.01803 -0.30869 D40 2.89399 -0.00003 -0.01553 -0.00107 -0.01661 2.87738 D41 -0.11945 0.00003 0.00218 -0.00084 0.00134 -0.11811 D42 3.12492 0.00003 -0.00078 0.00013 -0.00065 3.12427 D43 2.94426 0.00006 0.00238 0.00058 0.00296 2.94723 D44 -0.09455 0.00007 -0.00058 0.00155 0.00097 -0.09357 D45 0.05456 -0.00005 -0.00131 -0.00366 -0.00497 0.04960 D46 -3.13548 -0.00004 -0.00019 -0.00396 -0.00416 -3.13964 D47 -3.01607 -0.00007 -0.00150 -0.00494 -0.00643 -3.02250 D48 0.07707 -0.00006 -0.00038 -0.00524 -0.00562 0.07145 D49 -1.15346 0.00003 0.00094 -0.00064 0.00030 -1.15316 D50 1.87346 -0.00002 0.00030 -0.00089 -0.00059 1.87287 D51 1.89624 0.00002 0.00355 -0.00150 0.00205 1.89829 D52 -1.36003 -0.00003 0.00292 -0.00175 0.00116 -1.35886 D53 -3.06996 0.00002 0.00184 -0.00161 0.00022 -3.06974 D54 -0.04471 -0.00005 0.00130 -0.00198 -0.00068 -0.04539 D55 3.13756 -0.00002 -0.00166 -0.00076 -0.00242 3.13514 D56 -1.05843 -0.00000 -0.00179 -0.00061 -0.00240 -1.06083 D57 1.05121 -0.00003 -0.00156 -0.00086 -0.00242 1.04879 D58 -3.08999 -0.00001 -0.00072 0.00017 -0.00055 -3.09054 D59 0.00334 0.00000 0.00040 -0.00013 0.00026 0.00360 D60 3.13176 -0.00001 -0.00200 -0.00094 -0.00294 3.12882 D61 -1.06229 -0.00001 -0.00204 -0.00099 -0.00303 -1.06532 D62 1.04530 -0.00004 -0.00211 -0.00105 -0.00317 1.04213 D63 -3.09173 0.00001 0.00055 0.00039 0.00094 -3.09079 D64 0.06147 0.00001 0.00001 0.00065 0.00066 0.06213 D65 0.00785 0.00000 -0.00009 -0.00033 -0.00042 0.00743 D66 -3.12213 0.00000 -0.00064 -0.00007 -0.00070 -3.12283 D67 3.09739 -0.00002 -0.00066 -0.00041 -0.00107 3.09632 D68 -0.06160 -0.00002 -0.00030 -0.00026 -0.00055 -0.06215 D69 -0.00178 0.00000 0.00004 0.00033 0.00037 -0.00141 D70 3.12242 0.00000 0.00040 0.00048 0.00088 3.12330 D71 -0.00666 -0.00000 -0.00001 0.00017 0.00016 -0.00651 D72 -3.13931 0.00000 0.00018 0.00014 0.00031 -3.13900 D73 3.12327 -0.00000 0.00053 -0.00009 0.00044 3.12371 D74 -0.00938 0.00000 0.00072 -0.00012 0.00060 -0.00878 D75 -0.00070 -0.00000 0.00017 -0.00001 0.00016 -0.00054 D76 -3.13656 0.00001 0.00039 -0.00006 0.00033 -3.13623 D77 3.13191 -0.00001 -0.00002 0.00002 0.00001 3.13191 D78 -0.00395 0.00000 0.00020 -0.00003 0.00017 -0.00378 D79 0.00672 0.00000 -0.00022 0.00001 -0.00021 0.00651 D80 -3.13361 0.00000 0.00012 -0.00010 0.00002 -3.13359 D81 -3.14061 -0.00000 -0.00044 0.00006 -0.00037 -3.14099 D82 0.00224 -0.00000 -0.00009 -0.00005 -0.00014 0.00210 D83 -0.00549 -0.00000 0.00011 -0.00017 -0.00006 -0.00555 D84 -3.12969 -0.00001 -0.00025 -0.00032 -0.00058 -3.13027 D85 3.13485 -0.00000 -0.00023 -0.00006 -0.00029 3.13456 D86 0.01065 -0.00001 -0.00060 -0.00021 -0.00081 0.00984 D87 3.13432 0.00000 -0.00076 0.00020 -0.00056 3.13376 D88 -0.02237 0.00001 -0.00005 0.00055 0.00050 -0.02187 D89 -0.00639 0.00000 -0.00052 0.00040 -0.00011 -0.00650 D90 3.12010 0.00002 0.00020 0.00076 0.00096 3.12106 D91 -3.13329 0.00000 0.00068 -0.00008 0.00060 -3.13269 D92 0.00218 0.00002 0.00110 0.00041 0.00151 0.00369 D93 0.00742 -0.00000 0.00043 -0.00028 0.00015 0.00758 D94 -3.14029 0.00002 0.00085 0.00020 0.00106 -3.13923 D95 0.00162 -0.00000 0.00024 -0.00027 -0.00002 0.00160 D96 3.13890 -0.00001 0.00027 -0.00031 -0.00004 3.13885 D97 -3.12481 -0.00002 -0.00047 -0.00062 -0.00109 -3.12590 D98 0.01247 -0.00002 -0.00045 -0.00067 -0.00111 0.01135 D99 0.00222 0.00000 0.00012 -0.00000 0.00011 0.00234 D100 3.13734 0.00001 -0.00021 0.00029 0.00008 3.13742 D101 -3.13503 0.00001 0.00010 0.00004 0.00013 -3.13490 D102 0.00009 0.00001 -0.00024 0.00033 0.00010 0.00019 D103 -0.00120 -0.00000 -0.00020 0.00013 -0.00007 -0.00127 D104 3.13231 0.00000 -0.00058 0.00029 -0.00029 3.13202 D105 -3.13632 -0.00000 0.00013 -0.00017 -0.00003 -3.13635 D106 -0.00281 -0.00000 -0.00025 -0.00001 -0.00025 -0.00306 D107 -0.00369 -0.00000 -0.00008 0.00002 -0.00006 -0.00375 D108 -3.13914 -0.00002 -0.00050 -0.00047 -0.00097 -3.14011 D109 -3.13724 -0.00000 0.00030 -0.00014 0.00015 -3.13708 D110 0.01050 -0.00002 -0.00013 -0.00063 -0.00075 0.00974 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.062950 0.001800 NO RMS Displacement 0.012749 0.001200 NO Predicted change in Energy=-4.268554D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005546 0.004192 0.168109 2 6 0 0.033552 0.096149 1.669591 3 6 0 1.152720 0.097662 2.392251 4 6 0 2.541065 0.007671 1.808821 5 6 0 2.524290 -0.237170 0.308669 6 6 0 1.399365 -0.172197 -0.430288 7 6 0 1.332797 -0.385044 -1.919820 8 8 0 0.834917 -1.365885 -2.431371 9 8 0 1.756040 0.695180 -2.596484 10 6 0 1.636745 0.606775 -4.025634 11 1 0 2.013277 1.555748 -4.407955 12 1 0 2.232419 -0.226640 -4.407429 13 1 0 0.592103 0.463170 -4.313493 14 6 0 3.859646 -0.644603 -0.228432 15 8 0 4.834906 -0.812507 0.478341 16 8 0 3.877794 -0.867214 -1.559485 17 6 0 5.132242 -1.323113 -2.089596 18 1 0 4.963211 -1.461848 -3.157674 19 1 0 5.914007 -0.579470 -1.914927 20 1 0 5.425829 -2.265850 -1.620870 21 1 0 3.059322 -0.841553 2.273204 22 6 0 3.349249 1.258828 2.184159 23 6 0 4.256795 1.214893 3.248211 24 6 0 4.954045 2.358212 3.640333 25 6 0 4.758001 3.564424 2.965683 26 6 0 3.860868 3.616584 1.897350 27 6 0 3.159753 2.472967 1.512208 28 1 0 2.471643 2.521364 0.672657 29 1 0 3.706152 4.548965 1.360232 30 1 0 5.303821 4.454782 3.266400 31 1 0 5.656749 2.303590 4.467817 32 1 0 4.426282 0.274360 3.766997 33 1 0 1.101505 0.181157 3.475989 34 1 0 -0.935572 0.175070 2.157960 35 1 0 -0.537249 -0.911348 -0.117382 36 6 0 -0.763914 1.168451 -0.471849 37 6 0 -0.579278 2.485117 -0.030432 38 6 0 -1.276050 3.537967 -0.624314 39 6 0 -2.169978 3.289598 -1.667977 40 6 0 -2.364128 1.980685 -2.111465 41 6 0 -1.666986 0.928031 -1.515196 42 1 0 -1.820755 -0.089833 -1.865295 43 1 0 -3.064224 1.775141 -2.917144 44 1 0 -2.715391 4.109497 -2.127676 45 1 0 -1.122965 4.553376 -0.267992 46 1 0 0.103801 2.682840 0.790789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504556 0.000000 3 C 2.504307 1.332207 0.000000 4 C 3.020067 2.512934 1.508639 0.000000 5 C 2.534183 2.857794 2.516870 1.520094 0.000000 6 C 1.527064 2.519315 2.846118 2.519810 1.347493 7 C 2.504506 3.847526 4.342740 3.939150 2.531341 8 O 3.053238 4.426920 5.050773 4.772508 3.411129 9 O 3.344349 4.639526 5.060485 4.527212 3.146331 10 C 4.539977 5.938564 6.456216 5.934441 4.504016 11 H 5.232464 6.556394 7.007809 6.428329 5.071709 12 H 5.093898 6.470655 6.892501 6.228317 4.725133 13 H 4.543068 6.020297 6.739058 6.441170 5.058479 14 C 3.928392 4.334767 3.840103 2.512871 1.495879 15 O 4.907745 5.029685 4.248525 2.775712 2.387205 16 O 4.328768 5.112064 4.896247 3.727969 2.391428 17 C 5.756908 6.491720 6.159721 4.866502 3.705720 18 H 6.147239 7.073286 6.910397 5.717723 4.411769 19 H 6.292027 6.919897 6.456016 5.058435 4.068381 20 H 6.142719 6.744095 6.320664 5.025290 4.032070 21 H 3.804242 3.224735 2.128716 1.097917 2.123897 22 C 4.101088 3.551119 2.493261 1.536045 2.536934 23 C 5.387573 4.645365 3.408249 2.544201 3.708230 24 C 6.487325 5.762985 4.595418 3.834312 4.872340 25 C 6.564107 6.002433 5.034413 4.347830 5.147942 26 C 5.559062 5.205160 4.467864 3.843693 4.377416 27 C 4.224982 3.930287 3.231830 2.558992 3.032682 28 H 3.559826 3.580479 3.251291 2.759410 2.782942 29 H 5.980853 5.780247 5.234422 4.709778 5.040800 30 H 7.581482 7.023048 6.081140 5.434533 6.203900 31 H 7.463968 6.657568 5.427741 4.695635 5.793641 32 H 5.706828 4.871031 3.554906 2.731230 3.979858 33 H 3.489199 2.100196 1.088155 2.209498 3.497318 34 H 2.207807 1.088088 2.102819 3.498132 3.944676 35 H 1.101973 2.129351 3.189413 3.745781 3.163710 36 C 1.535290 2.524192 3.608759 4.179923 3.660228 37 C 2.556644 2.995464 3.816955 4.388295 4.142218 38 C 3.841613 4.338567 5.180181 5.740514 5.437343 39 C 4.347184 5.117911 6.141191 6.712161 6.195271 40 C 3.836449 4.857647 6.016432 6.581972 5.888342 41 C 2.546440 3.704959 4.889621 5.440942 4.717093 42 H 2.734766 3.996056 5.196480 5.703868 4.860786 43 H 4.698780 5.783888 6.984713 7.541748 6.759198 44 H 5.433936 6.171133 7.175433 7.742824 7.230736 45 H 4.707314 4.995861 5.666482 6.196911 6.048500 46 H 2.751825 2.732800 3.216839 3.759412 3.823306 6 7 8 9 10 6 C 0.000000 7 C 1.506134 0.000000 8 O 2.397463 1.213103 0.000000 9 O 2.360501 1.343091 2.263563 0.000000 10 C 3.686415 2.347454 2.660072 1.436842 0.000000 11 H 4.380013 3.228087 3.719053 2.021924 1.090182 12 H 4.063815 2.650021 2.675014 2.087154 1.093241 13 H 4.016795 2.645329 2.635675 2.087270 1.093051 14 C 2.513344 3.051742 3.810797 3.439164 4.574492 15 O 3.610893 4.265989 4.977205 4.605115 5.703366 16 O 2.810827 2.615213 3.204366 2.831658 3.643739 17 C 4.244088 3.917216 4.311107 3.966004 4.437478 18 H 4.669351 3.983929 4.192796 3.905593 4.012223 19 H 4.769907 4.585336 5.165493 4.402039 4.915001 20 H 4.691831 4.514389 4.747981 4.815275 5.328416 21 H 3.242278 4.557493 5.230290 5.270101 6.617910 22 C 3.561631 4.859119 5.874871 5.070559 6.474517 23 C 4.860070 6.149643 7.115288 6.378428 7.755210 24 C 5.967300 7.180125 8.228105 7.203527 8.534580 25 C 6.064272 7.155310 8.296188 6.941328 8.207828 26 C 5.082496 6.080705 7.260800 5.758425 7.006242 27 C 3.724130 4.825434 5.974401 4.691726 6.039033 28 H 3.101860 4.057723 5.236847 3.812390 5.141657 29 H 5.551269 6.382476 7.589841 5.857490 6.987908 30 H 7.093603 8.129564 9.290633 7.816314 9.023766 31 H 6.945954 8.168673 9.182261 8.228419 9.548734 32 H 5.194116 6.507253 7.349019 6.913839 8.283544 33 H 3.933520 5.430362 6.112390 6.129239 7.532727 34 H 3.503078 4.699736 5.154720 5.488172 6.711186 35 H 2.096361 2.650067 2.728368 3.739794 4.722857 36 C 2.545356 2.984320 3.580342 3.329899 4.325278 37 C 3.337099 3.932384 4.753385 3.904127 4.939693 38 C 4.578297 4.886147 5.636435 4.600484 5.352124 39 C 5.124071 5.082898 5.593361 4.796535 5.219887 40 C 4.650283 4.393252 4.640663 4.343219 4.643130 41 C 3.433661 3.299482 3.515813 3.597291 4.161746 42 H 3.526358 3.167809 3.000224 3.734212 4.136016 43 H 5.468107 4.999485 5.030439 4.950159 4.969198 44 H 6.176183 6.052432 6.532742 5.645443 5.900202 45 H 5.359060 5.757370 6.599331 5.347544 6.108317 46 H 3.364632 4.274312 5.225803 4.260787 5.464237 11 12 13 14 15 11 H 0.000000 12 H 1.795809 0.000000 13 H 1.795101 1.781937 0.000000 14 C 5.071394 4.504062 5.347123 0.000000 15 O 6.119323 5.566590 6.526132 1.216080 0.000000 16 O 4.178630 3.350877 4.488903 1.349662 2.252063 17 C 4.836380 3.870863 5.361846 2.354529 2.635038 18 H 4.401273 3.247284 4.914082 3.235151 3.695769 19 H 5.098043 4.459949 5.929830 2.658741 2.635620 20 H 5.832492 4.703314 6.169496 2.649575 2.620702 21 H 7.174898 6.759641 7.153605 2.633912 2.524892 22 C 6.732678 6.848574 7.103127 3.115149 3.067153 23 C 7.985389 8.048909 8.436494 3.962638 3.480912 24 C 8.606219 8.880044 9.267204 5.018162 4.479492 25 C 8.120273 8.666805 8.941974 5.359601 5.034909 26 C 6.886038 7.561248 7.694377 4.762003 4.751757 27 C 6.099511 6.571905 6.676145 3.638533 3.830060 28 H 5.191833 5.780659 5.712313 3.572374 4.091145 29 H 6.715441 7.631789 7.653899 5.433283 5.549522 30 H 8.838993 9.499309 9.776913 6.348482 5.978084 31 H 9.623591 9.843683 10.302874 5.828909 5.128490 32 H 8.619419 8.478518 8.945999 4.138722 3.487623 33 H 8.054651 7.974556 7.811214 4.691691 4.889944 34 H 7.328931 7.300813 6.655562 5.418566 6.090554 35 H 5.567834 5.152126 4.557641 4.406379 5.405988 36 C 4.832776 5.139366 4.134542 4.972296 6.014469 37 C 5.171826 5.866632 4.879039 5.434924 6.359761 38 C 5.391178 6.386985 5.153098 6.635208 7.581969 39 C 5.292764 6.264952 4.755686 7.342111 8.396568 40 C 4.961463 5.592136 3.986362 7.012369 8.144637 41 C 4.722967 4.990354 3.626299 5.888344 7.019847 42 H 4.885986 4.786374 3.481576 5.937512 7.093145 43 H 5.296383 5.855126 4.127928 7.811806 8.978947 44 H 5.837946 6.962771 5.386373 8.333049 9.382134 45 H 5.996757 7.158359 6.003110 7.200484 8.052698 46 H 5.651847 6.325943 5.587403 5.120260 5.890537 16 17 18 19 20 16 O 0.000000 17 C 1.436141 0.000000 18 H 2.021368 1.090233 0.000000 19 H 2.086935 1.093010 1.796392 0.000000 20 H 2.087190 1.093000 1.795049 1.780074 0.000000 21 H 3.919192 4.854166 5.788264 5.075269 4.774179 22 C 4.337544 5.301931 6.208231 5.172990 5.586930 23 C 5.252880 5.974953 6.978490 5.711749 6.098373 24 C 6.212873 6.812929 7.797810 6.357076 7.020312 25 C 6.394633 7.041585 7.924710 6.506040 7.448124 26 C 5.661665 6.474006 7.249752 6.029570 7.030648 27 C 4.594311 5.592310 6.367341 5.352433 6.116180 28 H 4.294435 5.430362 6.061792 5.306658 6.074939 29 H 6.155420 6.958185 7.623748 6.473185 7.634523 30 H 7.324367 7.880368 8.740208 7.249977 8.310666 31 H 7.038967 7.511841 8.532739 7.008398 7.616115 32 H 5.474983 6.111463 7.159174 5.935201 6.039939 33 H 5.844901 7.034587 7.849696 7.266409 7.117976 34 H 6.170434 7.556763 8.107473 8.004653 7.791346 35 H 4.644806 6.016836 6.308843 6.705223 6.297099 36 C 5.183854 6.602246 6.850700 7.052115 7.171303 37 C 5.782873 7.166885 7.488482 7.423326 7.820645 38 C 6.844141 8.175779 8.387159 8.385457 8.921468 39 C 7.339374 8.647386 8.699301 8.965572 9.410712 40 C 6.883081 8.192138 8.163056 8.667211 8.885785 41 C 5.828332 7.185199 7.236627 7.739754 7.779464 42 H 5.759453 7.065087 7.040942 7.750403 7.570189 43 H 7.550953 8.801481 8.658849 9.335805 9.491624 44 H 8.280132 9.544635 9.542626 9.823349 10.352843 45 H 7.487212 8.773767 9.031873 8.864394 9.550855 46 H 5.689437 7.044821 7.508839 7.191805 7.656997 21 22 23 24 25 21 H 0.000000 22 C 2.122166 0.000000 23 C 2.571683 1.399205 0.000000 24 C 3.962009 2.429909 1.395383 0.000000 25 C 4.772596 2.812674 2.418950 1.395898 0.000000 26 C 4.545188 2.429615 2.783828 2.411747 1.396031 27 C 3.402241 1.400557 2.408309 2.785959 2.420386 28 H 3.770454 2.156114 3.395160 3.872472 3.401967 29 H 5.505415 3.410460 3.870879 3.399337 2.157124 30 H 5.837412 3.899450 3.404918 2.158187 1.086778 31 H 4.631941 3.410451 2.152341 1.086972 2.157280 32 H 2.311981 2.152801 1.087413 2.153373 3.402449 33 H 2.515089 2.807588 3.328115 4.428164 5.007681 34 H 4.123831 4.419832 5.406529 6.453769 6.675097 35 H 4.319154 5.011150 6.231451 7.413822 7.587984 36 C 5.117867 4.897005 6.248881 7.142872 6.931729 37 C 5.441772 4.673491 5.979178 6.641406 6.215156 38 C 6.809644 5.871574 7.141813 7.641538 7.021293 39 C 7.742409 7.030281 8.353246 8.932935 8.339259 40 C 7.523574 7.184438 8.552730 9.315652 8.888779 41 C 6.310419 6.241576 7.606807 8.512517 8.264945 42 H 6.442624 6.704171 8.049029 9.066574 8.942705 43 H 8.443021 8.211121 9.587637 10.374637 9.949693 44 H 8.787943 7.968569 9.267700 9.754853 9.060409 45 H 7.283850 6.071885 7.242304 7.551410 6.783837 46 H 4.832598 3.808178 5.043922 5.634727 5.212383 26 27 28 29 30 26 C 0.000000 27 C 1.395622 0.000000 28 H 2.151588 1.086593 0.000000 29 H 1.087091 2.152073 2.471424 0.000000 30 H 2.158468 3.406142 4.299632 2.488954 0.000000 31 H 3.399477 3.872893 4.959392 4.301584 2.489094 32 H 3.871141 3.394412 4.294715 4.958160 4.300767 33 H 4.680635 3.653109 3.900323 5.508027 5.997270 34 H 5.909127 4.740149 4.395491 6.427514 7.646868 35 H 6.626066 5.270386 4.632613 7.071408 8.623423 36 C 5.744134 4.586219 3.689051 5.896260 7.848049 37 C 4.971062 4.044779 3.131097 4.955635 7.025634 38 C 5.723015 5.037390 4.093998 5.457369 7.698889 39 C 7.013529 6.259912 5.254845 6.729410 9.031246 40 C 7.582701 6.624697 5.606100 7.449634 9.687106 41 C 7.030716 5.903339 4.945064 7.088713 9.159354 42 H 7.757311 6.540713 5.628874 7.903744 9.886728 43 H 8.632912 7.670984 6.639980 8.475142 10.744340 44 H 7.725994 7.102415 6.104863 7.320850 9.670731 45 H 5.514062 5.083197 4.234986 5.096225 7.335204 46 H 4.026401 3.146956 2.376280 4.096781 6.025664 31 32 33 34 35 31 H 0.000000 32 H 2.474464 0.000000 33 H 5.122372 3.338789 0.000000 34 H 7.302379 5.598958 2.426298 0.000000 35 H 8.350179 6.413341 4.097731 2.552674 0.000000 36 C 8.180083 6.760572 4.476601 2.816410 2.121930 37 C 7.691244 6.660596 4.519762 3.201925 3.397838 38 C 8.690062 7.902615 5.808048 4.377905 4.538635 39 C 9.993890 9.063180 6.842908 5.085453 4.766350 40 C 10.379099 9.142075 6.816785 4.850671 3.959509 41 C 9.556448 8.090535 5.756239 3.820208 2.571673 42 H 10.087113 8.419074 6.094453 4.127990 2.318939 43 H 11.439942 10.150751 7.795269 5.731323 4.630496 44 H 10.809929 10.022920 7.835918 6.083925 5.830478 45 H 8.570528 8.086115 6.171058 5.008984 5.498087 46 H 6.670802 5.774290 3.803174 3.039469 3.762168 36 37 38 39 40 36 C 0.000000 37 C 1.400910 0.000000 38 C 2.429019 1.395235 0.000000 39 C 2.811939 2.420552 1.396434 0.000000 40 C 2.430793 2.787623 2.412605 1.395575 0.000000 41 C 1.400684 2.410840 2.785367 2.419368 1.396290 42 H 2.154503 3.396815 3.872682 3.403152 2.154738 43 H 3.411593 3.874549 3.400322 2.157237 1.086968 44 H 3.898689 3.405881 2.158344 1.086753 2.157658 45 H 3.410014 2.151680 1.086949 2.157158 3.399650 46 H 2.154195 1.086322 2.153542 3.403492 3.873858 41 42 43 44 45 41 C 0.000000 42 H 1.087318 0.000000 43 H 2.152981 2.476031 0.000000 44 H 3.405292 4.301579 2.488807 0.000000 45 H 3.872287 4.959605 4.301753 2.488227 0.000000 46 H 3.395970 4.294929 4.960752 4.301236 2.474849 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.308019 -0.404083 1.512516 2 6 0 0.376063 -1.349992 2.219907 3 6 0 -0.952121 -1.275427 2.148188 4 6 0 -1.703153 -0.237276 1.351829 5 6 0 -0.781287 0.813956 0.755373 6 6 0 0.561505 0.702590 0.770953 7 6 0 1.516617 1.703742 0.176062 8 8 0 2.220412 2.431904 0.843948 9 8 0 1.592474 1.586574 -1.159756 10 6 0 2.553223 2.445470 -1.795188 11 1 0 2.487565 2.217832 -2.859315 12 1 0 2.308839 3.494704 -1.609281 13 1 0 3.558312 2.238605 -1.418671 14 6 0 -1.518971 2.010124 0.242872 15 8 0 -2.723442 2.140856 0.347800 16 8 0 -0.727307 2.961392 -0.295594 17 6 0 -1.404978 4.148704 -0.735541 18 1 0 -0.623589 4.802383 -1.123798 19 1 0 -2.130989 3.907506 -1.516184 20 1 0 -1.924724 4.624545 0.099976 21 1 0 -2.398769 0.281290 2.024607 22 6 0 -2.570619 -0.921841 0.284914 23 6 0 -3.937451 -1.117388 0.511427 24 6 0 -4.727091 -1.791055 -0.421169 25 6 0 -4.159546 -2.273611 -1.601661 26 6 0 -2.798384 -2.076216 -1.840779 27 6 0 -2.009899 -1.408278 -0.902744 28 1 0 -0.953657 -1.250380 -1.103006 29 1 0 -2.347683 -2.441320 -2.760200 30 1 0 -4.773917 -2.794162 -2.331498 31 1 0 -5.787644 -1.931003 -0.228428 32 1 0 -4.388810 -0.729233 1.421416 33 1 0 -1.567929 -2.001880 2.674617 34 1 0 0.851200 -2.133807 2.806263 35 1 0 1.910701 0.125375 2.268026 36 6 0 2.310579 -1.139786 0.612111 37 6 0 1.899230 -2.190018 -0.218765 38 6 0 2.815792 -2.846681 -1.040585 39 6 0 4.158766 -2.463999 -1.042479 40 6 0 4.578956 -1.421967 -0.214686 41 6 0 3.660653 -0.766693 0.608090 42 1 0 3.992795 0.045491 1.250195 43 1 0 5.623622 -1.121962 -0.201762 44 1 0 4.873078 -2.978307 -1.679878 45 1 0 2.480418 -3.661275 -1.677309 46 1 0 0.858663 -2.501868 -0.210829 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2756752 0.1776758 0.1336689 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2326.6055503680 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.49D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133847/Gau-95070.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000404 0.000214 0.001389 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.26194353 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058062 -0.000031537 -0.000046260 2 6 0.000036895 0.000025932 -0.000007026 3 6 -0.000024096 -0.000027418 0.000023883 4 6 0.000005841 -0.000080561 -0.000017301 5 6 -0.000254628 -0.000101272 0.000015693 6 6 -0.000112097 0.000148366 0.000220964 7 6 0.000176492 0.000060754 -0.000280971 8 8 -0.000012602 0.000022135 0.000103570 9 8 -0.000040164 -0.000108566 0.000099487 10 6 0.000004277 0.000061434 -0.000050517 11 1 -0.000005130 -0.000004075 0.000009093 12 1 0.000003408 -0.000017843 0.000006556 13 1 -0.000005816 -0.000025292 -0.000002214 14 6 0.000369769 0.000039360 0.000150375 15 8 -0.000159630 0.000054269 -0.000152665 16 8 -0.000041453 -0.000076172 -0.000071423 17 6 -0.000022000 -0.000012500 -0.000039661 18 1 -0.000003672 -0.000005175 0.000001886 19 1 0.000015246 0.000008721 0.000005574 20 1 0.000014622 0.000005106 0.000019863 21 1 0.000034386 0.000026309 -0.000005975 22 6 -0.000007560 0.000120363 -0.000052431 23 6 -0.000032647 0.000063783 -0.000008276 24 6 -0.000060835 0.000005157 -0.000066703 25 6 -0.000057197 -0.000076514 -0.000027344 26 6 0.000026011 -0.000073587 0.000053781 27 6 0.000090844 0.000011414 0.000098886 28 1 0.000007970 -0.000017640 -0.000009146 29 1 0.000003081 0.000007701 -0.000004419 30 1 0.000003000 0.000006878 0.000001058 31 1 0.000005919 0.000001724 0.000006805 32 1 0.000017419 -0.000012697 -0.000002661 33 1 -0.000004894 -0.000006185 0.000005207 34 1 -0.000017911 0.000021562 0.000000930 35 1 0.000037836 0.000040216 -0.000018022 36 6 0.000065286 0.000039581 0.000046861 37 6 -0.000077604 -0.000013672 -0.000116394 38 6 0.000003369 -0.000093892 -0.000033468 39 6 0.000042741 -0.000079592 0.000056818 40 6 0.000027368 -0.000007037 0.000073856 41 6 -0.000010671 0.000089819 0.000018548 42 1 0.000000299 -0.000010381 0.000001342 43 1 0.000007356 0.000003251 -0.000016032 44 1 0.000003880 0.000008805 -0.000008626 45 1 -0.000010342 0.000005433 0.000014632 46 1 0.000015696 0.000003539 0.000001868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369769 RMS 0.000071253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224308 RMS 0.000041427 Search for a local minimum. Step number 19 out of a maximum of 248 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 14 15 16 17 18 19 DE= -5.88D-06 DEPred=-4.27D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 5.06D-02 DXNew= 2.6657D+00 1.5168D-01 Trust test= 1.38D+00 RLast= 5.06D-02 DXMaxT set to 1.59D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00148 0.00510 0.00852 0.00986 0.01143 Eigenvalues --- 0.01327 0.01504 0.01509 0.01645 0.01690 Eigenvalues --- 0.01806 0.01913 0.01950 0.02166 0.02175 Eigenvalues --- 0.02183 0.02671 0.02806 0.02817 0.02825 Eigenvalues --- 0.02831 0.02839 0.02848 0.02850 0.02859 Eigenvalues --- 0.02861 0.02862 0.02864 0.02864 0.02865 Eigenvalues --- 0.02869 0.02876 0.02968 0.04839 0.05457 Eigenvalues --- 0.06077 0.06303 0.06521 0.06697 0.06791 Eigenvalues --- 0.07162 0.10306 0.10325 0.10755 0.10761 Eigenvalues --- 0.15217 0.15954 0.15969 0.15996 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16015 Eigenvalues --- 0.16033 0.16042 0.16171 0.16376 0.17642 Eigenvalues --- 0.20654 0.20878 0.21513 0.21932 0.21997 Eigenvalues --- 0.22005 0.22015 0.23274 0.23446 0.23621 Eigenvalues --- 0.23802 0.24190 0.24981 0.25027 0.25170 Eigenvalues --- 0.25549 0.26185 0.27938 0.28233 0.29847 Eigenvalues --- 0.30151 0.31162 0.31748 0.31873 0.31932 Eigenvalues --- 0.31939 0.31942 0.31952 0.32036 0.32042 Eigenvalues --- 0.32305 0.32835 0.33176 0.33205 0.33235 Eigenvalues --- 0.33245 0.33252 0.33255 0.33267 0.33301 Eigenvalues --- 0.33315 0.33598 0.33951 0.35671 0.40916 Eigenvalues --- 0.43363 0.45669 0.47018 0.50330 0.50389 Eigenvalues --- 0.50419 0.50543 0.50626 0.52718 0.53507 Eigenvalues --- 0.55673 0.55844 0.56483 0.56638 0.56739 Eigenvalues --- 0.56758 0.56880 0.57280 0.57961 0.73807 Eigenvalues --- 0.96616 0.98403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 RFO step: Lambda=-4.66368489D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.21316 -1.45520 0.16177 0.06248 0.03884 RFO-DIIS coefs: -0.02106 Iteration 1 RMS(Cart)= 0.01038719 RMS(Int)= 0.00003589 Iteration 2 RMS(Cart)= 0.00005759 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84320 -0.00000 -0.00006 0.00004 -0.00002 2.84318 R2 2.88573 -0.00008 -0.00040 -0.00001 -0.00041 2.88532 R3 2.08243 -0.00005 -0.00014 -0.00007 -0.00021 2.08221 R4 2.90128 -0.00009 -0.00014 -0.00011 -0.00025 2.90102 R5 2.51751 0.00000 -0.00008 0.00004 -0.00003 2.51747 R6 2.05619 0.00002 0.00005 0.00006 0.00011 2.05630 R7 2.85092 0.00004 0.00026 0.00006 0.00032 2.85123 R8 2.05632 0.00000 -0.00006 0.00009 0.00003 2.05635 R9 2.87256 -0.00001 -0.00046 0.00008 -0.00038 2.87219 R10 2.07476 -0.00001 0.00002 -0.00004 -0.00002 2.07474 R11 2.90270 0.00002 0.00001 0.00015 0.00016 2.90286 R12 2.54639 -0.00010 0.00011 -0.00026 -0.00015 2.54624 R13 2.82680 0.00018 -0.00060 0.00063 0.00003 2.82683 R14 2.84618 0.00011 -0.00078 0.00057 -0.00021 2.84597 R15 2.29243 -0.00006 -0.00000 -0.00020 -0.00020 2.29223 R16 2.53807 -0.00012 0.00049 -0.00035 0.00014 2.53822 R17 2.71524 0.00004 -0.00028 0.00021 -0.00007 2.71517 R18 2.06015 -0.00001 -0.00002 0.00004 0.00002 2.06017 R19 2.06593 0.00001 0.00002 0.00011 0.00013 2.06606 R20 2.06557 0.00001 -0.00002 0.00010 0.00009 2.06565 R21 2.29806 -0.00022 0.00008 -0.00033 -0.00025 2.29781 R22 2.55049 0.00010 0.00039 -0.00009 0.00030 2.55079 R23 2.71391 0.00001 -0.00016 0.00013 -0.00003 2.71389 R24 2.06024 -0.00000 -0.00004 0.00007 0.00003 2.06028 R25 2.06549 0.00002 0.00002 0.00012 0.00014 2.06563 R26 2.06547 0.00001 -0.00007 0.00012 0.00005 2.06552 R27 2.64412 -0.00006 0.00016 -0.00016 -0.00000 2.64411 R28 2.64667 -0.00010 -0.00002 -0.00027 -0.00029 2.64638 R29 2.63689 -0.00008 -0.00009 -0.00019 -0.00028 2.63661 R30 2.05491 0.00001 0.00010 0.00003 0.00013 2.05504 R31 2.63786 -0.00009 0.00010 -0.00023 -0.00013 2.63773 R32 2.05408 0.00001 -0.00003 0.00008 0.00005 2.05413 R33 2.63812 -0.00010 -0.00009 -0.00023 -0.00032 2.63779 R34 2.05371 0.00001 -0.00003 0.00007 0.00004 2.05375 R35 2.63734 -0.00007 0.00018 -0.00022 -0.00004 2.63730 R36 2.05430 0.00001 -0.00003 0.00008 0.00005 2.05436 R37 2.05336 0.00000 0.00007 -0.00008 -0.00001 2.05336 R38 2.64734 -0.00011 -0.00000 -0.00024 -0.00024 2.64710 R39 2.64691 -0.00006 0.00008 -0.00022 -0.00014 2.64677 R40 2.63661 -0.00010 0.00005 -0.00024 -0.00020 2.63641 R41 2.05285 0.00001 0.00004 0.00000 0.00004 2.05289 R42 2.63888 -0.00008 -0.00000 -0.00020 -0.00021 2.63867 R43 2.05403 0.00001 -0.00003 0.00008 0.00006 2.05409 R44 2.63725 -0.00008 0.00004 -0.00022 -0.00018 2.63708 R45 2.05367 0.00001 -0.00003 0.00008 0.00005 2.05371 R46 2.63861 -0.00010 -0.00005 -0.00017 -0.00022 2.63838 R47 2.05407 0.00001 -0.00002 0.00006 0.00004 2.05412 R48 2.05473 0.00001 0.00008 -0.00003 0.00005 2.05478 A1 1.96182 -0.00003 -0.00040 0.00026 -0.00014 1.96168 A2 1.89493 0.00001 -0.00029 0.00049 0.00020 1.89513 A3 1.95947 0.00003 0.00061 -0.00038 0.00022 1.95969 A4 1.82565 0.00001 0.00075 -0.00040 0.00035 1.82599 A5 1.96244 -0.00000 -0.00051 0.00007 -0.00044 1.96199 A6 1.84957 -0.00002 -0.00012 -0.00003 -0.00015 1.84942 A7 2.16163 0.00000 0.00028 -0.00025 0.00003 2.16166 A8 2.02169 -0.00001 -0.00032 0.00019 -0.00013 2.02156 A9 2.09981 0.00001 0.00005 0.00005 0.00010 2.09991 A10 2.16911 -0.00001 -0.00027 -0.00001 -0.00028 2.16883 A11 2.09532 -0.00000 0.00018 -0.00007 0.00012 2.09543 A12 2.01867 0.00001 0.00008 0.00007 0.00015 2.01882 A13 1.96179 -0.00003 -0.00033 0.00015 -0.00018 1.96161 A14 1.89332 0.00003 0.00046 -0.00009 0.00036 1.89369 A15 1.91889 -0.00002 -0.00068 0.00020 -0.00048 1.91841 A16 1.87344 0.00000 0.00007 -0.00009 -0.00002 1.87342 A17 1.95859 0.00006 0.00072 0.00025 0.00097 1.95957 A18 1.85284 -0.00004 -0.00021 -0.00048 -0.00069 1.85215 A19 2.14438 0.00001 0.00003 -0.00011 -0.00008 2.14430 A20 1.96965 0.00007 0.00078 -0.00039 0.00039 1.97004 A21 2.16696 -0.00008 -0.00070 0.00051 -0.00019 2.16677 A22 2.15635 0.00006 0.00019 -0.00005 0.00015 2.15650 A23 1.94284 0.00011 0.00102 -0.00017 0.00085 1.94370 A24 2.18027 -0.00017 -0.00118 0.00025 -0.00093 2.17934 A25 2.15249 -0.00012 -0.00005 -0.00000 -0.00006 2.15244 A26 1.95052 0.00004 -0.00087 0.00076 -0.00012 1.95041 A27 2.17387 0.00008 0.00082 -0.00073 0.00009 2.17395 A28 2.01027 0.00003 0.00031 -0.00015 0.00016 2.01044 A29 1.84064 0.00000 0.00016 -0.00001 0.00015 1.84080 A30 1.92733 -0.00002 0.00009 -0.00029 -0.00020 1.92713 A31 1.92770 0.00000 0.00009 0.00005 0.00014 1.92784 A32 1.93149 0.00001 -0.00002 0.00003 0.00001 1.93150 A33 1.93060 0.00001 -0.00001 0.00014 0.00012 1.93073 A34 1.90563 -0.00001 -0.00030 0.00008 -0.00022 1.90541 A35 2.14699 0.00006 0.00033 -0.00003 0.00030 2.14729 A36 1.99438 -0.00007 -0.00047 0.00036 -0.00012 1.99426 A37 2.14078 0.00001 0.00022 -0.00044 -0.00022 2.14056 A38 2.01323 0.00002 0.00027 -0.00012 0.00016 2.01338 A39 1.84065 0.00000 -0.00005 0.00013 0.00009 1.84074 A40 1.92814 0.00000 -0.00003 0.00002 -0.00001 1.92813 A41 1.92851 -0.00000 0.00008 -0.00016 -0.00008 1.92843 A42 1.93267 0.00001 0.00002 0.00002 0.00004 1.93272 A43 1.93052 0.00001 0.00020 -0.00002 0.00017 1.93069 A44 1.90305 -0.00001 -0.00021 0.00001 -0.00020 1.90285 A45 2.09614 -0.00009 -0.00102 -0.00019 -0.00121 2.09493 A46 2.11495 0.00011 0.00094 0.00035 0.00128 2.11623 A47 2.07126 -0.00001 0.00003 -0.00014 -0.00012 2.07114 A48 2.10840 0.00000 0.00006 0.00008 0.00013 2.10853 A49 2.08410 0.00000 0.00006 -0.00004 0.00002 2.08412 A50 2.09063 -0.00001 -0.00012 -0.00003 -0.00015 2.09048 A51 2.09673 -0.00000 -0.00004 -0.00001 -0.00004 2.09669 A52 2.08954 0.00000 0.00003 0.00003 0.00006 2.08960 A53 2.09688 -0.00000 0.00001 -0.00002 -0.00001 2.09686 A54 2.08564 0.00000 -0.00003 -0.00004 -0.00007 2.08557 A55 2.09863 0.00000 -0.00004 0.00004 0.00000 2.09864 A56 2.09890 -0.00000 0.00007 -0.00001 0.00006 2.09896 A57 2.09833 0.00000 0.00014 -0.00000 0.00014 2.09847 A58 2.09626 -0.00000 0.00002 -0.00003 -0.00002 2.09624 A59 2.08859 0.00000 -0.00016 0.00004 -0.00012 2.08847 A60 2.10597 0.00001 -0.00015 0.00011 -0.00004 2.10593 A61 2.08862 -0.00002 0.00022 -0.00015 0.00008 2.08869 A62 2.08847 0.00001 -0.00006 0.00003 -0.00003 2.08844 A63 2.11219 0.00006 0.00042 -0.00008 0.00034 2.11253 A64 2.09839 -0.00006 -0.00056 0.00017 -0.00039 2.09801 A65 2.07260 -0.00001 0.00014 -0.00009 0.00005 2.07264 A66 2.10515 0.00000 -0.00020 0.00010 -0.00009 2.10506 A67 2.08534 -0.00000 0.00002 0.00000 0.00002 2.08537 A68 2.09260 -0.00000 0.00019 -0.00011 0.00007 2.09268 A69 2.09855 0.00000 0.00011 -0.00005 0.00006 2.09861 A70 2.08871 -0.00000 -0.00012 0.00006 -0.00006 2.08865 A71 2.09592 -0.00000 0.00001 -0.00001 -0.00000 2.09591 A72 2.08676 0.00001 0.00003 0.00001 0.00004 2.08680 A73 2.09813 -0.00001 -0.00001 -0.00003 -0.00004 2.09809 A74 2.09827 -0.00000 -0.00002 0.00001 -0.00000 2.09827 A75 2.09661 -0.00002 -0.00007 -0.00003 -0.00010 2.09651 A76 2.09729 0.00001 0.00006 -0.00004 0.00003 2.09732 A77 2.08926 0.00001 0.00000 0.00006 0.00007 2.08933 A78 2.10668 0.00001 -0.00001 0.00005 0.00004 2.10672 A79 2.08484 -0.00001 0.00012 -0.00013 -0.00001 2.08482 A80 2.09166 -0.00000 -0.00011 0.00008 -0.00003 2.09163 D1 0.06038 -0.00002 0.00270 -0.00039 0.00232 0.06270 D2 -3.09261 -0.00001 0.00391 -0.00135 0.00256 -3.09004 D3 2.07144 -0.00002 0.00321 -0.00043 0.00278 2.07422 D4 -1.08155 -0.00001 0.00442 -0.00139 0.00303 -1.07853 D5 -2.17275 -0.00002 0.00323 -0.00038 0.00285 -2.16990 D6 0.95744 -0.00000 0.00444 -0.00134 0.00310 0.96054 D7 -0.00025 0.00001 -0.00392 0.00084 -0.00308 -0.00333 D8 3.05266 -0.00001 -0.00348 0.00122 -0.00225 3.05041 D9 -2.05286 0.00000 -0.00382 0.00037 -0.00346 -2.05632 D10 1.00005 -0.00002 -0.00337 0.00075 -0.00262 0.99743 D11 2.23131 0.00002 -0.00386 0.00059 -0.00326 2.22805 D12 -0.99896 -0.00000 -0.00341 0.00098 -0.00243 -1.00139 D13 0.76948 -0.00000 0.00263 0.00028 0.00291 0.77239 D14 -2.37346 0.00000 0.00247 0.00070 0.00317 -2.37029 D15 -1.46332 0.00001 0.00310 0.00018 0.00328 -1.46004 D16 1.67692 0.00002 0.00294 0.00060 0.00354 1.68046 D17 2.83546 0.00002 0.00253 0.00064 0.00317 2.83863 D18 -0.30748 0.00002 0.00238 0.00106 0.00344 -0.30405 D19 -0.00013 0.00002 0.00146 -0.00018 0.00127 0.00114 D20 3.12639 0.00002 0.00085 -0.00057 0.00029 3.12667 D21 -3.12984 0.00001 0.00020 0.00081 0.00102 -3.12883 D22 -0.00332 0.00001 -0.00040 0.00043 0.00003 -0.00330 D23 -0.10834 -0.00001 -0.00436 0.00036 -0.00400 -0.11234 D24 -2.17712 -0.00001 -0.00454 0.00044 -0.00410 -2.18122 D25 2.08696 0.00003 -0.00418 0.00096 -0.00322 2.08374 D26 3.04773 -0.00001 -0.00378 0.00073 -0.00305 3.04468 D27 0.97895 -0.00001 -0.00396 0.00081 -0.00315 0.97579 D28 -1.04016 0.00003 -0.00360 0.00132 -0.00227 -1.04243 D29 0.16624 -0.00000 0.00308 0.00009 0.00317 0.16941 D30 -2.90689 -0.00002 0.00136 -0.00007 0.00129 -2.90561 D31 2.24668 0.00001 0.00349 0.00001 0.00350 2.25018 D32 -0.82645 -0.00000 0.00177 -0.00015 0.00162 -0.82484 D33 -2.00733 0.00001 0.00368 -0.00049 0.00319 -2.00414 D34 1.20272 -0.00001 0.00196 -0.00065 0.00130 1.20402 D35 1.73583 -0.00002 -0.01435 -0.00071 -0.01506 1.72077 D36 -1.36128 -0.00001 -0.01289 -0.00096 -0.01385 -1.37513 D37 -2.35024 -0.00003 -0.01477 -0.00017 -0.01494 -2.36518 D38 0.83583 -0.00002 -0.01331 -0.00042 -0.01372 0.82211 D39 -0.30869 -0.00001 -0.01443 -0.00044 -0.01486 -0.32355 D40 2.87738 -0.00001 -0.01297 -0.00068 -0.01365 2.86373 D41 -0.11811 -0.00000 0.00099 -0.00071 0.00028 -0.11783 D42 3.12427 0.00001 0.00034 -0.00112 -0.00077 3.12350 D43 2.94723 0.00002 0.00297 -0.00056 0.00240 2.94963 D44 -0.09357 0.00003 0.00232 -0.00097 0.00135 -0.09222 D45 0.04960 -0.00003 -0.00699 0.00005 -0.00694 0.04266 D46 -3.13964 -0.00008 -0.00540 -0.00257 -0.00797 3.13558 D47 -3.02250 -0.00005 -0.00878 -0.00008 -0.00886 -3.03136 D48 0.07145 -0.00010 -0.00718 -0.00271 -0.00989 0.06156 D49 -1.15316 0.00001 0.00253 -0.00007 0.00246 -1.15069 D50 1.87287 -0.00001 0.00155 0.00013 0.00168 1.87455 D51 1.89829 0.00000 0.00308 0.00030 0.00338 1.90167 D52 -1.35886 -0.00002 0.00210 0.00051 0.00260 -1.35626 D53 -3.06974 0.00001 -0.00076 0.00039 -0.00037 -3.07011 D54 -0.04539 -0.00003 -0.00182 0.00065 -0.00118 -0.04657 D55 3.13514 -0.00001 -0.00213 -0.00035 -0.00248 3.13266 D56 -1.06083 -0.00000 -0.00201 -0.00047 -0.00248 -1.06331 D57 1.04879 -0.00003 -0.00226 -0.00053 -0.00279 1.04600 D58 -3.09054 0.00002 -0.00112 0.00086 -0.00026 -3.09080 D59 0.00360 -0.00003 0.00047 -0.00174 -0.00127 0.00233 D60 3.12882 -0.00002 -0.00278 -0.00066 -0.00343 3.12539 D61 -1.06532 -0.00001 -0.00279 -0.00054 -0.00333 -1.06865 D62 1.04213 -0.00003 -0.00303 -0.00062 -0.00365 1.03849 D63 -3.09079 0.00001 0.00096 0.00014 0.00109 -3.08970 D64 0.06213 0.00001 0.00095 0.00012 0.00107 0.06320 D65 0.00743 0.00001 -0.00044 0.00039 -0.00006 0.00737 D66 -3.12283 0.00001 -0.00045 0.00038 -0.00008 -3.12291 D67 3.09632 -0.00001 -0.00104 -0.00003 -0.00107 3.09525 D68 -0.06215 -0.00002 -0.00071 -0.00037 -0.00108 -0.06323 D69 -0.00141 -0.00000 0.00042 -0.00026 0.00016 -0.00126 D70 3.12330 -0.00001 0.00076 -0.00061 0.00015 3.12345 D71 -0.00651 -0.00000 0.00021 -0.00023 -0.00002 -0.00653 D72 -3.13900 -0.00000 0.00031 -0.00018 0.00012 -3.13887 D73 3.12371 -0.00001 0.00022 -0.00022 0.00000 3.12372 D74 -0.00878 -0.00000 0.00032 -0.00017 0.00015 -0.00863 D75 -0.00054 -0.00000 0.00005 -0.00005 -0.00001 -0.00055 D76 -3.13623 0.00000 0.00019 0.00004 0.00022 -3.13601 D77 3.13191 -0.00000 -0.00005 -0.00010 -0.00015 3.13176 D78 -0.00378 -0.00000 0.00009 -0.00001 0.00008 -0.00370 D79 0.00651 0.00001 -0.00007 0.00018 0.00011 0.00662 D80 -3.13359 0.00001 0.00002 0.00020 0.00022 -3.13337 D81 -3.14099 0.00000 -0.00021 0.00008 -0.00012 -3.14111 D82 0.00210 0.00000 -0.00012 0.00011 -0.00001 0.00208 D83 -0.00555 -0.00000 -0.00017 -0.00001 -0.00018 -0.00573 D84 -3.13027 0.00000 -0.00051 0.00033 -0.00017 -3.13044 D85 3.13456 -0.00000 -0.00025 -0.00004 -0.00029 3.13427 D86 0.00984 0.00000 -0.00059 0.00031 -0.00028 0.00956 D87 3.13376 0.00001 -0.00011 0.00050 0.00039 3.13415 D88 -0.02187 0.00001 0.00086 -0.00007 0.00079 -0.02108 D89 -0.00650 0.00001 0.00005 0.00009 0.00013 -0.00637 D90 3.12106 0.00000 0.00101 -0.00049 0.00053 3.12159 D91 -3.13269 -0.00001 0.00019 -0.00049 -0.00031 -3.13300 D92 0.00369 -0.00001 0.00105 -0.00106 -0.00001 0.00368 D93 0.00758 -0.00000 0.00004 -0.00008 -0.00005 0.00753 D94 -3.13923 -0.00000 0.00090 -0.00065 0.00025 -3.13898 D95 0.00160 -0.00000 -0.00011 -0.00002 -0.00013 0.00147 D96 3.13885 -0.00001 -0.00019 -0.00017 -0.00035 3.13850 D97 -3.12590 -0.00000 -0.00108 0.00055 -0.00052 -3.12642 D98 0.01135 -0.00001 -0.00116 0.00041 -0.00075 0.01060 D99 0.00234 0.00000 0.00009 -0.00005 0.00004 0.00237 D100 3.13742 0.00001 0.00025 0.00005 0.00030 3.13771 D101 -3.13490 0.00000 0.00017 0.00009 0.00026 -3.13463 D102 0.00019 0.00001 0.00033 0.00019 0.00052 0.00071 D103 -0.00127 0.00000 -0.00001 0.00006 0.00005 -0.00122 D104 3.13202 0.00001 -0.00002 0.00037 0.00035 3.13238 D105 -3.13635 -0.00000 -0.00017 -0.00004 -0.00021 -3.13656 D106 -0.00306 0.00000 -0.00017 0.00027 0.00010 -0.00296 D107 -0.00375 -0.00000 -0.00005 0.00001 -0.00004 -0.00380 D108 -3.14011 -0.00000 -0.00092 0.00058 -0.00034 -3.14045 D109 -3.13708 -0.00001 -0.00005 -0.00030 -0.00035 -3.13743 D110 0.00974 -0.00001 -0.00091 0.00027 -0.00065 0.00910 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.052398 0.001800 NO RMS Displacement 0.010392 0.001200 NO Predicted change in Energy=-2.149803D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006832 0.001780 0.167850 2 6 0 0.036079 0.089859 1.669533 3 6 0 1.155860 0.090984 2.391210 4 6 0 2.543861 0.005928 1.805793 5 6 0 2.525615 -0.238930 0.305862 6 6 0 1.399902 -0.174404 -0.431791 7 6 0 1.333272 -0.386571 -1.921305 8 8 0 0.833217 -1.365977 -2.433230 9 8 0 1.758452 0.693349 -2.597391 10 6 0 1.639881 0.605852 -4.026618 11 1 0 2.015589 1.555443 -4.408253 12 1 0 2.236676 -0.226779 -4.408570 13 1 0 0.595550 0.461065 -4.315185 14 6 0 3.860945 -0.643390 -0.233583 15 8 0 4.839609 -0.802464 0.470298 16 8 0 3.874916 -0.875265 -1.563266 17 6 0 5.129520 -1.328240 -2.095470 18 1 0 4.955888 -1.478755 -3.161230 19 1 0 5.907354 -0.577796 -1.932255 20 1 0 5.431794 -2.264224 -1.618742 21 1 0 3.066133 -0.841296 2.269303 22 6 0 3.347935 1.259768 2.181346 23 6 0 4.243149 1.221698 3.256015 24 6 0 4.935819 2.366972 3.650020 25 6 0 4.747656 3.569469 2.966697 26 6 0 3.863041 3.615763 1.887930 27 6 0 3.166256 2.470173 1.500876 28 1 0 2.487816 2.514182 0.653256 29 1 0 3.714701 4.545184 1.343872 30 1 0 5.290161 4.461411 3.268781 31 1 0 5.629021 2.316799 4.485797 32 1 0 4.406667 0.283970 3.781889 33 1 0 1.105594 0.171314 3.475249 34 1 0 -0.932833 0.165968 2.158901 35 1 0 -0.537407 -0.912103 -0.119754 36 6 0 -0.761209 1.168599 -0.468821 37 6 0 -0.572099 2.484391 -0.027095 38 6 0 -1.268264 3.539141 -0.618066 39 6 0 -2.165864 3.293613 -1.659100 40 6 0 -2.364405 1.985582 -2.102952 41 6 0 -1.667947 0.931020 -1.509535 42 1 0 -1.825349 -0.086301 -1.859675 43 1 0 -3.067195 1.782288 -2.906885 44 1 0 -2.710597 4.115176 -2.116689 45 1 0 -1.111936 4.553933 -0.261305 46 1 0 0.114314 2.679989 0.791877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504548 0.000000 3 C 2.504307 1.332189 0.000000 4 C 3.019833 2.512883 1.508807 0.000000 5 C 2.534020 2.857532 2.516695 1.519895 0.000000 6 C 1.526845 2.519010 2.845931 2.519513 1.347414 7 C 2.504961 3.847572 4.342502 3.938381 2.530564 8 O 3.052751 4.425782 5.049956 4.772603 3.411315 9 O 3.345594 4.640841 5.060840 4.525201 3.144290 10 C 4.541510 5.940081 6.456616 5.932462 4.502062 11 H 5.233517 6.557887 7.008315 6.426075 5.069791 12 H 5.095887 6.471956 6.892470 6.226300 4.723293 13 H 4.544793 6.022263 6.739929 6.439677 5.056601 14 C 3.928306 4.334640 3.840096 2.513041 1.495893 15 O 4.908566 5.030736 4.249490 2.776238 2.387295 16 O 4.327591 5.110686 4.895384 3.728104 2.391479 17 C 5.756172 6.490716 6.159097 4.866774 3.705848 18 H 6.145561 7.071162 6.908972 5.717820 4.411816 19 H 6.289874 6.920297 6.458818 5.062294 4.069417 20 H 6.144665 6.743011 6.317463 5.022070 4.031351 21 H 3.806075 3.226143 2.129120 1.097906 2.123701 22 C 4.098740 3.549511 2.493049 1.536128 2.537666 23 C 5.382504 4.636532 3.399671 2.543388 3.713054 24 C 6.481863 5.754565 4.588334 3.833688 4.876802 25 C 6.560286 5.999106 5.033094 4.347785 5.149895 26 C 5.557867 5.208198 4.472827 3.844202 4.376106 27 C 4.225148 3.936032 3.239587 2.559854 3.029475 28 H 3.564135 3.594603 3.265957 2.760945 2.775200 29 H 5.981123 5.786902 5.242564 4.710529 5.037771 30 H 7.577443 7.019504 6.079737 5.434503 6.206030 31 H 7.457411 6.646172 5.417630 4.694759 5.799546 32 H 5.700829 4.858165 3.541042 2.729891 3.986796 33 H 3.489256 2.100264 1.088173 2.209763 3.497110 34 H 2.207761 1.088147 2.102909 3.498242 3.944434 35 H 1.101860 2.129404 3.190342 3.747629 3.164872 36 C 1.535156 2.524263 3.607795 4.177220 3.658481 37 C 2.556662 2.997034 3.816077 4.383089 4.138016 38 C 3.841413 4.339582 5.178987 5.735066 5.433321 39 C 4.346782 5.117850 6.139682 6.707896 6.192730 40 C 3.835984 4.856721 6.014920 6.579392 5.887541 41 C 2.545975 3.703745 4.888288 5.439349 4.717034 42 H 2.734136 3.993902 5.195099 5.703872 4.862482 43 H 4.698281 5.782579 6.983159 7.539810 6.759185 44 H 5.433559 6.171133 7.173894 7.738289 7.228064 45 H 4.707219 4.997403 5.665391 6.190485 6.043592 46 H 2.752047 2.735905 3.216463 3.752510 3.817156 6 7 8 9 10 6 C 0.000000 7 C 1.506023 0.000000 8 O 2.397235 1.212995 0.000000 9 O 2.360376 1.343167 2.263589 0.000000 10 C 3.686349 2.347606 2.660395 1.436804 0.000000 11 H 4.379919 3.228295 3.719330 2.022016 1.090195 12 H 4.064198 2.651068 2.677581 2.087032 1.093310 13 H 4.016411 2.644500 2.633690 2.087370 1.093097 14 C 2.513159 3.050163 3.811524 3.434376 4.569557 15 O 3.611067 4.264638 4.979880 4.598011 5.695952 16 O 2.810184 2.612847 3.201494 2.830086 3.641043 17 C 4.243726 3.915173 4.309725 3.962682 4.432564 18 H 4.668640 3.981662 4.187974 3.906348 4.011282 19 H 4.767729 4.578091 5.159368 4.389944 4.898847 20 H 4.693863 4.518297 4.755749 4.816475 5.330460 21 H 3.242989 4.557497 5.232114 5.267815 6.615667 22 C 3.560922 4.858091 5.874747 5.067900 6.471775 23 C 4.861386 6.152932 7.119776 6.380850 7.758416 24 C 5.968457 7.183314 8.232386 7.206026 8.537887 25 C 6.064137 7.155476 8.297028 6.940208 8.206567 26 C 5.080701 6.076897 7.257409 5.752209 6.998849 27 C 3.721424 4.819973 5.969615 4.683461 6.029818 28 H 3.096672 4.046691 5.226827 3.796592 5.124640 29 H 5.548494 6.376111 7.583618 5.847828 6.976057 30 H 7.093598 8.130000 9.291702 7.815576 9.022900 31 H 6.947964 8.173899 9.188879 8.233374 9.555197 32 H 5.196714 6.513202 7.356600 6.919237 8.290446 33 H 3.933332 5.430090 6.111266 6.129903 7.533412 34 H 3.502741 4.699852 5.153004 5.490306 6.713643 35 H 2.096362 2.649756 2.727046 3.739937 4.723172 36 C 2.544687 2.985819 3.581225 3.332471 4.328954 37 C 3.334931 3.932034 4.752866 3.904577 4.941452 38 C 4.576486 4.886474 5.636596 4.601876 5.355344 39 C 5.123292 5.084924 5.595135 4.800210 5.226174 40 C 4.650627 4.396921 4.644009 4.348825 4.651715 41 C 3.434413 3.303470 3.519265 3.602794 4.169312 42 H 3.528294 3.173459 3.005746 3.741084 4.145182 43 H 5.468975 5.003941 5.034792 4.956656 4.979394 44 H 6.175402 6.054484 6.534666 5.649104 5.906763 45 H 5.356825 5.757016 6.598956 5.347947 6.110436 46 H 3.361200 4.272120 5.223790 4.258763 5.463268 11 12 13 14 15 11 H 0.000000 12 H 1.795882 0.000000 13 H 1.795225 1.781893 0.000000 14 C 5.066367 4.499148 5.342481 0.000000 15 O 6.110244 5.559679 6.519923 1.215951 0.000000 16 O 4.178444 3.346658 4.484761 1.349821 2.251958 17 C 4.833339 3.864220 5.355897 2.354767 2.635082 18 H 4.405313 3.243056 4.909894 3.235406 3.695793 19 H 5.082038 4.441759 5.913785 2.660372 2.638716 20 H 5.834525 4.705645 6.171487 2.648270 2.617540 21 H 7.172012 6.757190 7.152301 2.633502 2.526488 22 C 6.729442 6.846291 7.100596 3.117222 3.066851 23 C 7.988393 8.054184 8.438402 3.975164 3.494741 24 C 8.609419 8.885594 9.269029 5.029910 4.490569 25 C 8.118521 8.666665 8.940244 5.364348 5.035301 26 C 6.877494 7.553549 7.688124 4.758277 4.741739 27 C 6.089218 6.561952 6.668704 3.631145 3.817375 28 H 5.173109 5.761772 5.699243 3.555591 4.069956 29 H 6.701678 7.618843 7.644217 5.425039 5.534066 30 H 8.837665 9.499716 9.775412 6.353597 5.978535 31 H 9.630196 9.853301 10.307127 5.844771 5.145600 32 H 8.626258 8.488424 8.950898 4.157141 3.512038 33 H 8.055652 7.974486 7.812488 4.691603 4.890894 34 H 7.331531 7.302856 6.658591 5.418427 6.091824 35 H 5.567567 5.153557 4.557502 4.408023 5.410405 36 C 4.835223 5.143542 4.139556 4.970207 6.011339 37 C 5.172390 5.868303 4.883131 5.429322 6.351173 38 C 5.392983 6.390201 5.159171 6.629493 7.572330 39 C 5.297511 6.271770 4.764822 7.338564 8.389805 40 C 4.968277 5.601818 3.997432 7.011492 8.142029 41 C 4.728732 4.999098 3.635375 5.888588 7.019472 42 H 4.893197 4.797567 3.491403 5.940409 7.096712 43 H 5.304739 5.867065 4.140609 7.812143 8.977965 44 H 5.842973 6.969993 5.395973 8.329178 9.374503 45 H 5.997461 7.160183 6.008413 7.193225 8.040344 46 H 5.649850 6.324426 5.589034 5.112110 5.878717 16 17 18 19 20 16 O 0.000000 17 C 1.436127 0.000000 18 H 2.021433 1.090251 0.000000 19 H 2.086971 1.093083 1.796495 0.000000 20 H 2.087140 1.093026 1.795192 1.780025 0.000000 21 H 3.917125 4.852414 5.785172 5.078884 4.768435 22 C 4.342602 5.306881 6.215154 5.181601 5.585845 23 C 5.268617 5.993850 6.998677 5.738110 6.109648 24 C 6.230246 6.833942 7.821965 6.385713 7.032341 25 C 6.406083 7.053999 7.942255 6.522610 7.451595 26 C 5.663941 6.474150 7.255511 6.029840 7.023673 27 C 4.591636 5.587133 6.366478 5.346974 6.105669 28 H 4.280814 5.412791 6.048572 5.285683 6.054928 29 H 6.152917 6.951827 7.623931 6.464183 7.621911 30 H 7.337009 7.894368 8.760271 7.268102 8.315173 31 H 7.060971 7.539820 8.563665 7.046101 7.634793 32 H 5.495204 6.137189 7.184409 5.970439 6.058960 33 H 5.843895 7.033744 7.847952 7.270432 7.113129 34 H 6.168722 7.555425 8.104686 8.004930 7.790051 35 H 4.642594 6.015870 6.304599 6.703124 6.301314 36 C 5.183517 6.601582 6.851478 7.047076 7.173554 37 C 5.781268 7.163993 7.489190 7.415520 7.818531 38 C 6.843441 8.173479 8.389698 8.376500 8.920267 39 C 7.340283 8.647229 8.703519 8.957638 9.413585 40 C 6.885117 8.193924 8.167513 8.661527 8.892470 41 C 5.829998 7.187011 7.239496 7.735658 7.786387 42 H 5.762234 7.068820 7.044015 7.748647 7.580733 43 H 7.553860 8.804540 8.664234 9.330725 9.500862 44 H 8.281290 9.544562 9.547677 9.814637 10.355831 45 H 7.485986 8.770399 9.034455 8.854217 9.547267 46 H 5.685830 7.039529 7.507533 7.182853 7.650616 21 22 23 24 25 21 H 0.000000 22 C 2.121703 0.000000 23 C 2.571948 1.399205 0.000000 24 C 3.961703 2.429872 1.395235 0.000000 25 C 4.771659 2.812599 2.418730 1.395827 0.000000 26 C 4.543774 2.429431 2.783466 2.411491 1.395860 27 C 3.400931 1.400402 2.408091 2.785825 2.420312 28 H 3.768991 2.156018 3.395006 3.872335 3.401840 29 H 5.503747 3.410254 3.870543 3.399125 2.156983 30 H 5.836434 3.899394 3.404722 2.158142 1.086797 31 H 4.631934 3.410449 2.152266 1.087000 2.157232 32 H 2.313260 2.152867 1.087481 2.153204 3.402251 33 H 2.514637 2.808383 3.315966 4.418380 5.007065 34 H 4.125348 4.418356 5.395277 6.442742 6.671154 35 H 4.324131 5.010785 6.229177 7.410785 7.585681 36 C 5.117182 4.890476 6.238656 7.131415 6.922034 37 C 5.437865 4.663001 5.963206 6.623603 6.199998 38 C 6.805301 5.860165 7.124235 7.621101 7.003052 39 C 7.739743 7.020507 8.338264 8.915117 8.322912 40 C 7.523204 7.177244 8.541770 9.302441 8.876455 41 C 6.311278 6.236164 7.598422 8.502510 8.255787 42 H 6.445546 6.701090 8.044117 9.060280 8.936605 43 H 8.443567 8.204694 9.577929 10.362581 9.938052 44 H 8.784882 7.958157 9.251635 9.735441 9.042353 45 H 7.277963 6.058755 7.221653 7.527058 6.761952 46 H 4.826539 3.795254 5.024527 5.613722 5.195082 26 27 28 29 30 26 C 0.000000 27 C 1.395599 0.000000 28 H 2.151545 1.086590 0.000000 29 H 1.087119 2.152002 2.471268 0.000000 30 H 2.158365 3.406096 4.299513 2.488848 0.000000 31 H 3.399250 3.872788 4.959284 4.301396 2.489039 32 H 3.870846 3.394278 4.294668 4.957891 4.300565 33 H 4.689064 3.664591 3.919593 5.520955 5.996513 34 H 5.913959 4.748145 4.413831 6.437497 7.642533 35 H 6.625429 5.270992 4.635617 7.071394 8.620753 36 C 5.738168 4.582443 3.691316 5.892448 7.837816 37 C 4.961632 4.038588 3.134780 4.950058 7.009815 38 C 5.711057 5.029669 4.095722 5.448969 7.679264 39 C 7.002349 6.252600 5.254640 6.720515 9.013327 40 C 7.574015 6.618959 5.605368 7.442290 9.673553 41 C 7.024417 5.899244 4.945142 7.083573 9.149384 42 H 7.752909 6.537964 5.628563 7.899716 9.879940 43 H 8.624387 7.665341 6.638404 8.467387 10.731353 44 H 7.713566 7.094379 6.104037 7.310598 9.650662 45 H 5.499979 5.074472 4.237360 5.086560 7.311424 46 H 4.016212 3.140231 2.383321 4.092241 6.008154 31 32 33 34 35 31 H 0.000000 32 H 2.474274 0.000000 33 H 5.107417 3.317198 0.000000 34 H 7.286868 5.581959 2.426517 0.000000 35 H 8.346361 6.410716 4.098450 2.551640 0.000000 36 C 8.167107 6.749670 4.476072 2.817738 2.121617 37 C 7.671256 6.643668 4.520111 3.206836 3.397936 38 C 8.666953 7.884198 5.807985 4.382050 4.538286 39 C 9.973673 9.047678 6.841983 5.087206 4.765449 40 C 10.364177 9.130950 6.815335 4.850133 3.958229 41 C 9.545162 8.082003 5.754803 3.818785 2.570353 42 H 10.080056 8.414414 6.092471 4.124218 2.316909 43 H 11.426356 10.141167 7.793526 5.729763 4.629003 44 H 10.787780 10.006338 7.834994 6.085833 5.829584 45 H 8.542848 8.064427 6.171437 5.014351 5.497970 46 H 6.647477 5.753727 3.804810 3.047224 3.762837 36 37 38 39 40 36 C 0.000000 37 C 1.400783 0.000000 38 C 2.428754 1.395130 0.000000 39 C 2.811672 2.420406 1.396324 0.000000 40 C 2.430655 2.787535 2.412458 1.395481 0.000000 41 C 1.400608 2.410699 2.785095 2.419119 1.396173 42 H 2.154447 3.396681 3.872437 3.402940 2.154638 43 H 3.411501 3.874486 3.400202 2.157189 1.086991 44 H 3.898448 3.405735 2.158243 1.086779 2.157593 45 H 3.409774 2.151577 1.086978 2.157082 3.399525 46 H 2.154112 1.086341 2.153509 3.403385 3.873794 41 42 43 44 45 41 C 0.000000 42 H 1.087344 0.000000 43 H 2.152937 2.475976 0.000000 44 H 3.405085 4.301411 2.488763 0.000000 45 H 3.872044 4.959387 4.301645 2.488106 0.000000 46 H 3.395857 4.294809 4.960716 4.301120 2.474782 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.306360 -0.404721 1.513763 2 6 0 0.371503 -1.345901 2.223612 3 6 0 -0.956429 -1.267600 2.151551 4 6 0 -1.704012 -0.230089 1.350809 5 6 0 -0.779106 0.818634 0.755150 6 6 0 0.563300 0.703793 0.771931 7 6 0 1.520360 1.702674 0.176630 8 8 0 2.227595 2.427638 0.844165 9 8 0 1.593977 1.586299 -1.159459 10 6 0 2.555823 2.443184 -1.795859 11 1 0 2.489864 2.214644 -2.859788 12 1 0 2.312717 3.492952 -1.610891 13 1 0 3.560719 2.235636 -1.419072 14 6 0 -1.513044 2.015747 0.239446 15 8 0 -2.718188 2.146265 0.334990 16 8 0 -0.717086 2.968945 -0.289593 17 6 0 -1.391319 4.157038 -0.732656 18 1 0 -0.606447 4.813548 -1.108976 19 1 0 -2.107786 3.917937 -1.522806 20 1 0 -1.921811 4.628487 0.098619 21 1 0 -2.401209 0.290764 2.020156 22 6 0 -2.569775 -0.916562 0.283616 23 6 0 -3.933609 -1.125291 0.516342 24 6 0 -4.722153 -1.801767 -0.414926 25 6 0 -4.156659 -2.274036 -1.600469 26 6 0 -2.798752 -2.063470 -1.845776 27 6 0 -2.011158 -1.392806 -0.908971 28 1 0 -0.957415 -1.224831 -1.114125 29 1 0 -2.349706 -2.420316 -2.769272 30 1 0 -4.770309 -2.796642 -2.329471 31 1 0 -5.780441 -1.951881 -0.217286 32 1 0 -4.383683 -0.745192 1.430440 33 1 0 -1.574553 -1.990582 2.680078 34 1 0 0.844377 -2.129377 2.812355 35 1 0 1.912577 0.122950 2.267527 36 6 0 2.304275 -1.145257 0.612389 37 6 0 1.887052 -2.192123 -0.219590 38 6 0 2.800004 -2.853172 -1.041735 39 6 0 4.145049 -2.478240 -1.042969 40 6 0 4.571064 -1.439525 -0.214145 41 6 0 3.656394 -0.779927 0.609025 42 1 0 3.993096 0.029519 1.252256 43 1 0 5.617402 -1.145325 -0.200959 44 1 0 4.856475 -2.995900 -1.680926 45 1 0 2.460133 -3.665388 -1.679162 46 1 0 0.844590 -2.497671 -0.212531 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2750596 0.1780583 0.1337865 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2326.8672604446 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.48D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133847/Gau-95070.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000043 0.000032 0.001026 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.26194724 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016512 0.000002825 -0.000055345 2 6 -0.000046403 0.000003649 0.000022692 3 6 0.000018896 0.000005752 -0.000005049 4 6 0.000045164 -0.000078876 0.000002001 5 6 -0.000174422 -0.000015915 0.000002141 6 6 -0.000005719 0.000099193 0.000197557 7 6 -0.000015781 0.000218867 -0.000264182 8 8 -0.000034081 -0.000095609 0.000011942 9 8 -0.000021587 -0.000072329 0.000101579 10 6 -0.000018936 -0.000015383 -0.000070654 11 1 -0.000004521 -0.000014372 0.000018869 12 1 -0.000005385 0.000015320 0.000006688 13 1 0.000021237 -0.000005621 0.000013453 14 6 0.000298834 -0.000059427 0.000045327 15 8 -0.000037740 0.000072964 -0.000022409 16 8 -0.000056593 -0.000059445 -0.000036498 17 6 0.000010515 -0.000005206 0.000021841 18 1 -0.000004181 0.000000800 0.000017460 19 1 -0.000007660 -0.000008915 -0.000010103 20 1 0.000004052 0.000017338 -0.000007494 21 1 -0.000006560 -0.000010398 0.000011272 22 6 -0.000032931 0.000020671 0.000002118 23 6 -0.000002450 -0.000019637 0.000017231 24 6 0.000016911 0.000003839 0.000011213 25 6 0.000018854 0.000006571 0.000012271 26 6 -0.000015305 0.000009475 -0.000026768 27 6 -0.000000230 0.000013056 0.000019283 28 1 -0.000000473 -0.000010433 -0.000009780 29 1 0.000002004 -0.000005892 0.000005157 30 1 -0.000007643 -0.000001990 -0.000000909 31 1 -0.000006823 0.000000323 -0.000004053 32 1 0.000007762 0.000004006 -0.000004513 33 1 -0.000002177 0.000008621 -0.000013575 34 1 0.000020262 0.000016331 -0.000006157 35 1 0.000032854 -0.000017188 -0.000004910 36 6 -0.000001014 -0.000039688 0.000024036 37 6 0.000014586 0.000002510 -0.000020667 38 6 0.000022693 0.000017226 0.000026659 39 6 -0.000016483 0.000005839 -0.000013534 40 6 -0.000023433 -0.000005879 -0.000016419 41 6 -0.000028079 -0.000002409 -0.000002605 42 1 0.000015215 0.000002043 -0.000003776 43 1 0.000008807 0.000003793 0.000003408 44 1 0.000001805 -0.000004086 0.000003830 45 1 -0.000002104 -0.000008211 -0.000003447 46 1 0.000001747 0.000005894 0.000004820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298834 RMS 0.000051955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000192742 RMS 0.000030017 Search for a local minimum. Step number 20 out of a maximum of 248 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 14 15 16 17 18 19 20 DE= -3.71D-06 DEPred=-2.15D-06 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 4.37D-02 DXNew= 2.6657D+00 1.3102D-01 Trust test= 1.73D+00 RLast= 4.37D-02 DXMaxT set to 1.59D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00115 0.00490 0.00882 0.00977 0.01074 Eigenvalues --- 0.01158 0.01488 0.01505 0.01547 0.01683 Eigenvalues --- 0.01808 0.01899 0.01950 0.02162 0.02172 Eigenvalues --- 0.02185 0.02649 0.02801 0.02823 0.02825 Eigenvalues --- 0.02829 0.02842 0.02848 0.02849 0.02860 Eigenvalues --- 0.02861 0.02862 0.02862 0.02864 0.02866 Eigenvalues --- 0.02867 0.02870 0.02972 0.04843 0.05458 Eigenvalues --- 0.06093 0.06350 0.06560 0.06700 0.06762 Eigenvalues --- 0.07150 0.10305 0.10318 0.10754 0.10760 Eigenvalues --- 0.15227 0.15920 0.15966 0.15995 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16022 Eigenvalues --- 0.16035 0.16045 0.16155 0.16383 0.17704 Eigenvalues --- 0.20625 0.20906 0.21429 0.21933 0.21997 Eigenvalues --- 0.22004 0.22011 0.23310 0.23527 0.23782 Eigenvalues --- 0.24116 0.24381 0.24588 0.25014 0.25427 Eigenvalues --- 0.25906 0.26156 0.27986 0.28394 0.29889 Eigenvalues --- 0.30096 0.31078 0.31849 0.31884 0.31918 Eigenvalues --- 0.31938 0.31948 0.31957 0.32003 0.32037 Eigenvalues --- 0.32319 0.32862 0.33184 0.33205 0.33235 Eigenvalues --- 0.33246 0.33252 0.33255 0.33267 0.33304 Eigenvalues --- 0.33319 0.33610 0.33944 0.35502 0.40216 Eigenvalues --- 0.43394 0.45149 0.47613 0.50174 0.50373 Eigenvalues --- 0.50420 0.50569 0.50650 0.51102 0.53204 Eigenvalues --- 0.55762 0.55838 0.56485 0.56638 0.56744 Eigenvalues --- 0.56752 0.56900 0.57311 0.57991 0.87917 Eigenvalues --- 0.96377 0.98317 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 RFO step: Lambda=-2.92800251D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32570 0.26610 -0.81309 0.14825 0.07030 RFO-DIIS coefs: 0.02121 -0.01846 Iteration 1 RMS(Cart)= 0.00681457 RMS(Int)= 0.00001851 Iteration 2 RMS(Cart)= 0.00002578 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84318 0.00000 -0.00002 0.00004 0.00003 2.84321 R2 2.88532 -0.00005 -0.00050 0.00015 -0.00035 2.88497 R3 2.08221 -0.00000 -0.00014 0.00004 -0.00010 2.08211 R4 2.90102 -0.00001 -0.00024 0.00012 -0.00012 2.90090 R5 2.51747 -0.00000 -0.00003 0.00002 -0.00001 2.51746 R6 2.05630 -0.00002 0.00006 -0.00006 -0.00000 2.05629 R7 2.85123 -0.00001 0.00019 0.00002 0.00021 2.85144 R8 2.05635 -0.00001 -0.00002 -0.00001 -0.00003 2.05632 R9 2.87219 0.00002 -0.00027 0.00008 -0.00019 2.87200 R10 2.07474 0.00001 0.00003 -0.00002 0.00001 2.07476 R11 2.90286 0.00001 0.00006 0.00004 0.00010 2.90296 R12 2.54624 0.00008 0.00001 -0.00002 -0.00001 2.54623 R13 2.82683 0.00019 0.00007 0.00008 0.00015 2.82698 R14 2.84597 0.00018 -0.00016 0.00020 0.00004 2.84601 R15 2.29223 0.00009 -0.00006 0.00004 -0.00002 2.29221 R16 2.53822 -0.00012 0.00020 -0.00018 0.00002 2.53824 R17 2.71517 0.00003 -0.00010 0.00008 -0.00002 2.71515 R18 2.06017 -0.00002 -0.00002 -0.00002 -0.00004 2.06013 R19 2.06606 -0.00002 0.00005 -0.00004 0.00001 2.06606 R20 2.06565 -0.00002 0.00002 -0.00005 -0.00004 2.06562 R21 2.29781 -0.00005 -0.00012 0.00000 -0.00012 2.29770 R22 2.55079 0.00002 0.00035 -0.00011 0.00025 2.55104 R23 2.71389 -0.00001 -0.00006 0.00001 -0.00005 2.71384 R24 2.06028 -0.00002 -0.00001 -0.00002 -0.00003 2.06024 R25 2.06563 -0.00001 0.00005 -0.00003 0.00002 2.06565 R26 2.06552 -0.00002 -0.00002 -0.00002 -0.00004 2.06548 R27 2.64411 0.00002 0.00002 0.00008 0.00010 2.64421 R28 2.64638 -0.00000 -0.00011 0.00001 -0.00010 2.64627 R29 2.63661 0.00001 -0.00013 0.00005 -0.00008 2.63654 R30 2.05504 -0.00000 0.00008 -0.00003 0.00005 2.05509 R31 2.63773 0.00001 -0.00005 0.00007 0.00002 2.63775 R32 2.05413 -0.00001 0.00001 -0.00001 -0.00001 2.05413 R33 2.63779 0.00002 -0.00014 0.00005 -0.00008 2.63771 R34 2.05375 -0.00001 0.00000 -0.00002 -0.00001 2.05373 R35 2.63730 -0.00000 0.00001 0.00004 0.00005 2.63735 R36 2.05436 -0.00001 0.00000 -0.00001 -0.00001 2.05435 R37 2.05336 0.00001 0.00005 -0.00004 0.00001 2.05337 R38 2.64710 0.00001 -0.00014 0.00010 -0.00004 2.64706 R39 2.64677 0.00002 -0.00000 0.00001 0.00001 2.64677 R40 2.63641 -0.00000 -0.00007 0.00004 -0.00004 2.63638 R41 2.05289 0.00001 0.00006 -0.00004 0.00002 2.05291 R42 2.63867 0.00002 -0.00010 0.00009 -0.00001 2.63866 R43 2.05409 -0.00001 0.00000 -0.00002 -0.00001 2.05408 R44 2.63708 0.00001 -0.00005 0.00004 -0.00001 2.63707 R45 2.05371 -0.00001 0.00001 -0.00001 -0.00001 2.05371 R46 2.63838 0.00001 -0.00014 0.00011 -0.00003 2.63835 R47 2.05412 -0.00001 0.00000 -0.00002 -0.00002 2.05410 R48 2.05478 -0.00000 0.00007 -0.00006 0.00000 2.05479 A1 1.96168 0.00001 -0.00030 0.00015 -0.00015 1.96153 A2 1.89513 0.00001 -0.00000 0.00005 0.00005 1.89518 A3 1.95969 -0.00002 0.00027 -0.00017 0.00009 1.95979 A4 1.82599 -0.00002 0.00042 -0.00030 0.00013 1.82612 A5 1.96199 0.00000 -0.00028 0.00006 -0.00021 1.96178 A6 1.84942 0.00001 -0.00008 0.00020 0.00012 1.84954 A7 2.16166 -0.00001 0.00017 -0.00015 0.00002 2.16168 A8 2.02156 0.00001 -0.00017 0.00010 -0.00007 2.02149 A9 2.09991 0.00000 0.00000 0.00005 0.00005 2.09996 A10 2.16883 0.00002 -0.00014 0.00009 -0.00005 2.16878 A11 2.09543 -0.00001 0.00006 -0.00004 0.00002 2.09545 A12 2.01882 -0.00001 0.00008 -0.00005 0.00003 2.01884 A13 1.96161 0.00000 -0.00027 0.00005 -0.00022 1.96139 A14 1.89369 0.00000 0.00034 -0.00010 0.00024 1.89392 A15 1.91841 -0.00004 -0.00048 -0.00018 -0.00066 1.91775 A16 1.87342 0.00000 0.00008 0.00005 0.00014 1.87355 A17 1.95957 0.00003 0.00062 0.00005 0.00068 1.96024 A18 1.85215 0.00001 -0.00027 0.00013 -0.00014 1.85200 A19 2.14430 -0.00003 -0.00002 -0.00001 -0.00004 2.14427 A20 1.97004 -0.00009 0.00054 -0.00028 0.00026 1.97030 A21 2.16677 0.00013 -0.00044 0.00030 -0.00014 2.16662 A22 2.15650 0.00001 0.00026 -0.00009 0.00017 2.15667 A23 1.94370 -0.00012 0.00097 -0.00056 0.00041 1.94411 A24 2.17934 0.00011 -0.00123 0.00068 -0.00056 2.17878 A25 2.15244 -0.00008 -0.00012 0.00007 -0.00006 2.15238 A26 1.95041 0.00004 -0.00059 0.00028 -0.00031 1.95010 A27 2.17395 0.00004 0.00062 -0.00029 0.00033 2.17429 A28 2.01044 -0.00003 0.00023 -0.00020 0.00003 2.01047 A29 1.84080 -0.00002 0.00013 -0.00014 -0.00001 1.84079 A30 1.92713 0.00000 -0.00006 -0.00001 -0.00007 1.92707 A31 1.92784 -0.00001 0.00005 0.00003 0.00008 1.92792 A32 1.93150 0.00000 0.00004 -0.00005 -0.00000 1.93150 A33 1.93073 0.00001 0.00009 0.00003 0.00011 1.93084 A34 1.90541 0.00000 -0.00024 0.00013 -0.00011 1.90531 A35 2.14729 -0.00000 0.00029 -0.00000 0.00028 2.14757 A36 1.99426 -0.00004 -0.00034 -0.00012 -0.00046 1.99380 A37 2.14056 0.00004 0.00009 0.00007 0.00016 2.14072 A38 2.01338 -0.00003 0.00018 -0.00013 0.00006 2.01344 A39 1.84074 -0.00001 -0.00000 -0.00003 -0.00003 1.84071 A40 1.92813 0.00001 -0.00001 0.00006 0.00005 1.92818 A41 1.92843 0.00001 0.00000 0.00004 0.00004 1.92847 A42 1.93272 -0.00000 0.00005 -0.00007 -0.00002 1.93270 A43 1.93069 -0.00000 0.00015 -0.00007 0.00008 1.93078 A44 1.90285 -0.00000 -0.00018 0.00006 -0.00013 1.90272 A45 2.09493 0.00000 -0.00073 0.00006 -0.00067 2.09426 A46 2.11623 -0.00000 0.00071 -0.00003 0.00068 2.11691 A47 2.07114 0.00000 -0.00001 -0.00003 -0.00004 2.07110 A48 2.10853 -0.00000 0.00004 0.00001 0.00006 2.10859 A49 2.08412 0.00001 0.00004 -0.00000 0.00004 2.08416 A50 2.09048 -0.00000 -0.00009 -0.00001 -0.00010 2.09038 A51 2.09669 -0.00000 -0.00002 -0.00000 -0.00003 2.09666 A52 2.08960 -0.00000 0.00002 0.00000 0.00002 2.08962 A53 2.09686 0.00000 0.00000 0.00000 0.00000 2.09687 A54 2.08557 0.00000 -0.00001 -0.00002 -0.00003 2.08554 A55 2.09864 0.00000 -0.00002 0.00003 0.00001 2.09865 A56 2.09896 -0.00000 0.00003 -0.00000 0.00002 2.09898 A57 2.09847 -0.00000 0.00007 0.00001 0.00008 2.09854 A58 2.09624 -0.00000 -0.00001 0.00000 -0.00001 2.09624 A59 2.08847 0.00000 -0.00006 -0.00001 -0.00007 2.08840 A60 2.10593 0.00001 -0.00006 0.00003 -0.00003 2.10590 A61 2.08869 -0.00001 0.00004 -0.00001 0.00003 2.08873 A62 2.08844 0.00001 0.00002 -0.00002 -0.00000 2.08844 A63 2.11253 -0.00002 0.00035 -0.00029 0.00006 2.11260 A64 2.09801 0.00002 -0.00041 0.00031 -0.00010 2.09791 A65 2.07264 -0.00000 0.00006 -0.00002 0.00003 2.07268 A66 2.10506 0.00001 -0.00010 0.00005 -0.00005 2.10501 A67 2.08537 0.00000 0.00002 0.00001 0.00003 2.08540 A68 2.09268 -0.00001 0.00008 -0.00006 0.00002 2.09270 A69 2.09861 -0.00000 0.00006 -0.00003 0.00003 2.09863 A70 2.08865 0.00000 -0.00008 0.00006 -0.00002 2.08863 A71 2.09591 0.00000 0.00002 -0.00002 -0.00000 2.09591 A72 2.08680 0.00000 0.00003 -0.00000 0.00003 2.08683 A73 2.09809 -0.00000 -0.00002 -0.00000 -0.00003 2.09807 A74 2.09827 -0.00000 -0.00001 0.00001 -0.00000 2.09827 A75 2.09651 -0.00001 -0.00008 0.00002 -0.00006 2.09645 A76 2.09732 0.00000 0.00004 -0.00003 0.00001 2.09733 A77 2.08933 0.00001 0.00004 0.00001 0.00005 2.08937 A78 2.10672 0.00000 0.00003 -0.00001 0.00002 2.10674 A79 2.08482 -0.00001 0.00003 -0.00006 -0.00003 2.08479 A80 2.09163 0.00001 -0.00005 0.00007 0.00001 2.09164 D1 0.06270 -0.00001 0.00103 -0.00007 0.00096 0.06366 D2 -3.09004 -0.00001 0.00167 -0.00067 0.00100 -3.08904 D3 2.07422 -0.00001 0.00138 -0.00032 0.00106 2.07528 D4 -1.07853 -0.00002 0.00202 -0.00092 0.00110 -1.07742 D5 -2.16990 -0.00001 0.00143 -0.00014 0.00130 -2.16860 D6 0.96054 -0.00001 0.00208 -0.00074 0.00134 0.96188 D7 -0.00333 0.00001 -0.00169 0.00038 -0.00131 -0.00465 D8 3.05041 0.00002 -0.00179 0.00074 -0.00104 3.04937 D9 -2.05632 0.00001 -0.00179 0.00042 -0.00137 -2.05769 D10 0.99743 0.00001 -0.00189 0.00079 -0.00110 0.99633 D11 2.22805 0.00000 -0.00181 0.00032 -0.00149 2.22656 D12 -1.00139 0.00000 -0.00191 0.00069 -0.00122 -1.00260 D13 0.77239 0.00001 0.00311 -0.00082 0.00229 0.77468 D14 -2.37029 0.00001 0.00329 -0.00107 0.00223 -2.36807 D15 -1.46004 0.00000 0.00353 -0.00093 0.00259 -1.45745 D16 1.68046 -0.00000 0.00371 -0.00118 0.00253 1.68299 D17 2.83863 0.00001 0.00321 -0.00073 0.00248 2.84112 D18 -0.30405 0.00001 0.00339 -0.00097 0.00241 -0.30163 D19 0.00114 -0.00000 0.00121 -0.00037 0.00084 0.00198 D20 3.12667 -0.00000 0.00049 -0.00047 0.00001 3.12668 D21 -3.12883 -0.00000 0.00054 0.00025 0.00080 -3.12803 D22 -0.00330 0.00000 -0.00018 0.00015 -0.00003 -0.00333 D23 -0.11234 0.00000 -0.00267 0.00048 -0.00219 -0.11453 D24 -2.18122 0.00000 -0.00283 0.00045 -0.00238 -2.18360 D25 2.08374 0.00001 -0.00243 0.00045 -0.00198 2.08176 D26 3.04468 0.00000 -0.00198 0.00058 -0.00139 3.04329 D27 0.97579 0.00000 -0.00213 0.00055 -0.00158 0.97421 D28 -1.04243 0.00001 -0.00173 0.00055 -0.00118 -1.04361 D29 0.16941 -0.00000 0.00196 -0.00016 0.00180 0.17121 D30 -2.90561 -0.00001 0.00070 -0.00014 0.00056 -2.90505 D31 2.25018 0.00000 0.00227 -0.00023 0.00205 2.25223 D32 -0.82484 -0.00001 0.00101 -0.00020 0.00081 -0.82403 D33 -2.00414 0.00003 0.00233 -0.00001 0.00233 -2.00182 D34 1.20402 0.00002 0.00106 0.00002 0.00109 1.20511 D35 1.72077 -0.00000 -0.00893 0.00014 -0.00879 1.71198 D36 -1.37513 -0.00000 -0.00797 0.00006 -0.00791 -1.38304 D37 -2.36518 -0.00001 -0.00920 0.00011 -0.00909 -2.37427 D38 0.82211 -0.00001 -0.00823 0.00002 -0.00821 0.81390 D39 -0.32355 0.00001 -0.00893 0.00028 -0.00865 -0.33221 D40 2.86373 0.00001 -0.00797 0.00020 -0.00777 2.85596 D41 -0.11783 -0.00001 0.00013 -0.00025 -0.00013 -0.11796 D42 3.12350 0.00000 0.00010 -0.00060 -0.00049 3.12301 D43 2.94963 -0.00001 0.00158 -0.00031 0.00127 2.95090 D44 -0.09222 -0.00000 0.00155 -0.00065 0.00090 -0.09132 D45 0.04266 -0.00007 -0.00606 -0.00102 -0.00708 0.03557 D46 3.13558 -0.00008 -0.00537 -0.00231 -0.00768 3.12790 D47 -3.03136 -0.00007 -0.00737 -0.00098 -0.00835 -3.03971 D48 0.06156 -0.00008 -0.00668 -0.00227 -0.00895 0.05261 D49 -1.15069 -0.00001 0.00246 -0.00036 0.00210 -1.14859 D50 1.87455 -0.00000 0.00165 0.00018 0.00183 1.87639 D51 1.90167 -0.00002 0.00246 -0.00004 0.00242 1.90410 D52 -1.35626 -0.00001 0.00165 0.00050 0.00215 -1.35411 D53 -3.07011 -0.00001 -0.00084 0.00040 -0.00043 -3.07054 D54 -0.04657 -0.00001 -0.00171 0.00098 -0.00074 -0.04731 D55 3.13266 -0.00001 -0.00154 -0.00040 -0.00193 3.13073 D56 -1.06331 -0.00001 -0.00144 -0.00054 -0.00198 -1.06529 D57 1.04600 -0.00001 -0.00175 -0.00036 -0.00210 1.04389 D58 -3.09080 -0.00000 -0.00077 0.00025 -0.00053 -3.09132 D59 0.00233 -0.00002 -0.00008 -0.00104 -0.00112 0.00122 D60 3.12539 -0.00001 -0.00215 -0.00045 -0.00261 3.12278 D61 -1.06865 -0.00001 -0.00210 -0.00051 -0.00261 -1.07126 D62 1.03849 -0.00001 -0.00234 -0.00038 -0.00271 1.03577 D63 -3.08970 0.00000 0.00072 -0.00001 0.00071 -3.08898 D64 0.06320 0.00000 0.00084 -0.00011 0.00073 0.06393 D65 0.00737 0.00000 -0.00020 0.00008 -0.00012 0.00725 D66 -3.12291 0.00000 -0.00008 -0.00003 -0.00011 -3.12302 D67 3.09525 -0.00000 -0.00073 0.00002 -0.00071 3.09454 D68 -0.06323 -0.00000 -0.00069 -0.00004 -0.00073 -0.06396 D69 -0.00126 -0.00000 0.00023 -0.00006 0.00017 -0.00108 D70 3.12345 -0.00000 0.00028 -0.00013 0.00015 3.12360 D71 -0.00653 -0.00000 0.00010 -0.00007 0.00004 -0.00649 D72 -3.13887 -0.00000 0.00016 -0.00009 0.00007 -3.13881 D73 3.12372 -0.00000 -0.00001 0.00004 0.00002 3.12374 D74 -0.00863 -0.00000 0.00004 0.00001 0.00005 -0.00858 D75 -0.00055 -0.00000 -0.00004 0.00005 0.00001 -0.00054 D76 -3.13601 -0.00000 0.00008 -0.00001 0.00007 -3.13593 D77 3.13176 0.00000 -0.00009 0.00007 -0.00002 3.13174 D78 -0.00370 -0.00000 0.00002 0.00002 0.00004 -0.00365 D79 0.00662 0.00000 0.00007 -0.00003 0.00004 0.00666 D80 -3.13337 0.00000 0.00008 0.00001 0.00009 -3.13328 D81 -3.14111 0.00000 -0.00004 0.00002 -0.00002 -3.14113 D82 0.00208 0.00000 -0.00004 0.00006 0.00003 0.00211 D83 -0.00573 -0.00000 -0.00017 0.00004 -0.00013 -0.00587 D84 -3.13044 0.00000 -0.00022 0.00011 -0.00011 -3.13055 D85 3.13427 -0.00000 -0.00018 -0.00000 -0.00018 3.13408 D86 0.00956 0.00000 -0.00022 0.00006 -0.00016 0.00940 D87 3.13415 0.00000 0.00029 -0.00017 0.00013 3.13428 D88 -0.02108 -0.00000 0.00076 -0.00040 0.00036 -0.02072 D89 -0.00637 0.00000 0.00012 0.00007 0.00019 -0.00618 D90 3.12159 0.00000 0.00058 -0.00015 0.00043 3.12202 D91 -3.13300 -0.00000 -0.00021 0.00015 -0.00007 -3.13306 D92 0.00368 -0.00001 0.00019 -0.00017 0.00001 0.00369 D93 0.00753 -0.00000 -0.00004 -0.00009 -0.00013 0.00740 D94 -3.13898 -0.00001 0.00036 -0.00041 -0.00005 -3.13903 D95 0.00147 -0.00000 -0.00012 0.00001 -0.00011 0.00137 D96 3.13850 -0.00000 -0.00025 0.00003 -0.00022 3.13828 D97 -3.12642 0.00000 -0.00058 0.00024 -0.00035 -3.12677 D98 0.01060 0.00000 -0.00071 0.00025 -0.00046 0.01014 D99 0.00237 -0.00000 0.00004 -0.00008 -0.00004 0.00234 D100 3.13771 0.00000 0.00026 -0.00011 0.00015 3.13786 D101 -3.13463 -0.00000 0.00017 -0.00009 0.00008 -3.13456 D102 0.00071 0.00000 0.00039 -0.00013 0.00026 0.00097 D103 -0.00122 0.00000 0.00004 0.00006 0.00010 -0.00113 D104 3.13238 0.00001 0.00022 0.00008 0.00030 3.13268 D105 -3.13656 0.00000 -0.00018 0.00009 -0.00009 -3.13665 D106 -0.00296 0.00000 -0.00000 0.00012 0.00012 -0.00284 D107 -0.00380 0.00000 -0.00004 0.00003 -0.00001 -0.00381 D108 -3.14045 0.00001 -0.00044 0.00035 -0.00009 -3.14055 D109 -3.13743 -0.00000 -0.00022 0.00000 -0.00022 -3.13765 D110 0.00910 0.00000 -0.00062 0.00032 -0.00030 0.00880 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.032113 0.001800 NO RMS Displacement 0.006815 0.001200 NO Predicted change in Energy=-1.394178D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007929 0.000363 0.167578 2 6 0 0.038040 0.086199 1.669388 3 6 0 1.158243 0.086967 2.390395 4 6 0 2.546057 0.004732 1.803844 5 6 0 2.526792 -0.239847 0.303982 6 6 0 1.400530 -0.175338 -0.432822 7 6 0 1.333748 -0.386778 -1.922454 8 8 0 0.831898 -1.365038 -2.434790 9 8 0 1.760870 0.692926 -2.597683 10 6 0 1.643041 0.606446 -4.027025 11 1 0 2.018456 1.556496 -4.407746 12 1 0 2.240497 -0.225589 -4.409251 13 1 0 0.598988 0.461186 -4.316281 14 6 0 3.862106 -0.642427 -0.237130 15 8 0 4.843658 -0.793502 0.464382 16 8 0 3.872151 -0.882922 -1.565449 17 6 0 5.126745 -1.333670 -2.099497 18 1 0 4.949009 -1.494477 -3.163057 19 1 0 5.901216 -0.577596 -1.946516 20 1 0 5.436453 -2.263686 -1.615962 21 1 0 3.070619 -0.841401 2.266780 22 6 0 3.347298 1.260326 2.179805 23 6 0 4.235091 1.225887 3.260803 24 6 0 4.924579 2.372563 3.656164 25 6 0 4.740680 3.572941 2.967954 26 6 0 3.863532 3.615604 1.883014 27 6 0 3.169795 2.468602 1.494576 28 1 0 2.497130 2.509872 0.642222 29 1 0 3.718643 4.543293 1.335094 30 1 0 5.280786 4.465985 3.271052 31 1 0 5.612028 2.325162 4.496835 32 1 0 4.395372 0.289821 3.790676 33 1 0 1.108590 0.165619 3.474568 34 1 0 -0.930654 0.160899 2.159398 35 1 0 -0.536810 -0.912813 -0.121122 36 6 0 -0.759640 1.168515 -0.467056 37 6 0 -0.567512 2.483903 -0.025488 38 6 0 -1.263488 3.539776 -0.614626 39 6 0 -2.163787 3.295821 -1.653690 40 6 0 -2.365216 1.988220 -2.097488 41 6 0 -1.668990 0.932523 -1.505855 42 1 0 -1.828666 -0.084499 -1.855842 43 1 0 -3.069902 1.786207 -2.900071 44 1 0 -2.708245 4.118325 -2.109907 45 1 0 -1.104968 4.554231 -0.257891 46 1 0 0.121281 2.678338 0.791777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504562 0.000000 3 C 2.504324 1.332181 0.000000 4 C 3.019848 2.512940 1.508918 0.000000 5 C 2.533964 2.857363 2.516516 1.519795 0.000000 6 C 1.526659 2.518743 2.845709 2.519392 1.347408 7 C 2.505176 3.847583 4.342338 3.938055 2.530210 8 O 3.052141 4.424995 5.049478 4.772906 3.411685 9 O 3.346508 4.641568 5.060758 4.523668 3.142668 10 C 4.542645 5.941027 6.456637 5.930981 4.500539 11 H 5.234248 6.558610 7.008152 6.424187 5.068099 12 H 5.097330 6.472857 6.892326 6.224867 4.721942 13 H 4.546064 6.023579 6.740349 6.438584 5.055166 14 C 3.928314 4.334650 3.840153 2.513240 1.495974 15 O 4.909439 5.031887 4.250534 2.776744 2.387495 16 O 4.326174 5.109185 4.894352 3.728082 2.391299 17 C 5.755132 6.489641 6.158437 4.866964 3.705795 18 H 6.143447 7.068852 6.907365 5.717684 4.411529 19 H 6.287627 6.920421 6.461132 5.065708 4.070081 20 H 6.146203 6.742281 6.315026 5.019481 4.030911 21 H 3.807267 3.227051 2.129396 1.097914 2.123721 22 C 4.097310 3.548280 2.492605 1.536180 2.538201 23 C 5.379484 4.631061 3.394369 2.542987 3.716107 24 C 6.478504 5.749174 4.583820 3.833416 4.879671 25 C 6.557771 5.996538 5.031843 4.347831 5.151253 26 C 5.556831 5.209292 4.475188 3.844529 4.375468 27 C 4.224989 3.938819 3.243612 2.560342 3.027650 28 H 3.566377 3.602275 3.274018 2.761790 2.770603 29 H 5.980861 5.790015 5.246727 4.710968 5.036083 30 H 7.574718 7.016711 6.078381 5.434539 6.207483 31 H 7.453394 6.639033 5.411359 4.694334 5.803273 32 H 5.697392 4.850533 3.532837 2.729238 3.991137 33 H 3.489262 2.100253 1.088156 2.209868 3.496901 34 H 2.207727 1.088144 2.102931 3.498333 3.944249 35 H 1.101806 2.129413 3.190686 3.748527 3.165320 36 C 1.535090 2.524300 3.607360 4.176004 3.657679 37 C 2.556634 2.998045 3.815759 4.380303 4.135466 38 C 3.841327 4.340263 5.178496 5.732204 5.430986 39 C 4.346655 5.117866 6.138994 6.705851 6.191523 40 C 3.835872 4.856199 6.014201 6.578391 5.887536 41 C 2.545852 3.703024 4.887635 5.438891 4.717473 42 H 2.733955 3.992614 5.194377 5.704338 4.864050 43 H 4.698165 5.781806 6.982381 7.539196 6.759721 44 H 5.433429 6.171158 7.173165 7.736071 7.226765 45 H 4.707152 4.998417 5.664979 6.186977 6.040577 46 H 2.752095 2.737940 3.216531 3.748598 3.813166 6 7 8 9 10 6 C 0.000000 7 C 1.506044 0.000000 8 O 2.397207 1.212985 0.000000 9 O 2.360159 1.343179 2.263789 0.000000 10 C 3.686230 2.347632 2.660810 1.436795 0.000000 11 H 4.379622 3.228283 3.719654 2.021986 1.090174 12 H 4.064487 2.651855 2.679737 2.086981 1.093313 13 H 4.016078 2.643732 2.632365 2.087403 1.093076 14 C 2.513131 3.049306 3.812353 3.430827 4.565878 15 O 3.611404 4.264022 4.982577 4.592308 5.690039 16 O 2.809347 2.610958 3.198644 2.829542 3.639575 17 C 4.243138 3.913410 4.308029 3.960353 4.428951 18 H 4.667549 3.979472 4.183028 3.907506 4.011202 19 H 4.765423 4.571515 5.153296 4.379578 4.884928 20 H 4.695711 4.522047 4.762350 4.818220 5.332997 21 H 3.243562 4.557750 5.233625 5.266176 6.614093 22 C 3.560458 4.857558 5.874884 5.065875 6.469683 23 C 4.862205 6.155049 7.122808 6.381824 7.759824 24 C 5.969131 7.185333 8.235254 7.206999 8.539265 25 C 6.063949 7.155603 8.297702 6.939025 8.205193 26 C 5.079441 6.074575 7.255414 5.748033 6.993867 27 C 3.719621 4.816676 5.966781 4.678107 6.023843 28 H 3.093316 4.040000 5.220721 3.786866 5.114134 29 H 5.546589 6.372200 7.579821 5.841655 6.968443 30 H 7.093444 8.130247 9.292474 7.814591 9.021705 31 H 6.949154 8.177137 9.193185 8.235764 9.558401 32 H 5.198402 6.516992 7.361612 6.922010 8.294096 33 H 3.933088 5.429888 6.110645 6.129907 7.533516 34 H 3.502439 4.699892 5.151858 5.491555 6.715225 35 H 2.096261 2.649622 2.725973 3.740466 4.723979 36 C 2.544296 2.986535 3.581042 3.334476 4.331533 37 C 3.333267 3.931167 4.751571 3.904504 4.942033 38 C 4.575162 4.886090 5.635675 4.602587 5.356939 39 C 5.122872 5.085914 5.595342 4.803032 5.230430 40 C 4.651122 4.399271 4.645390 4.353455 4.658169 41 C 3.435216 3.306138 3.520817 3.607414 4.175186 42 H 3.530006 3.177526 3.008914 3.746931 4.152613 43 H 5.469893 5.006968 5.036950 4.962163 4.987353 44 H 6.174964 6.055477 6.534939 5.651927 5.911203 45 H 5.355085 5.756012 6.597582 5.347647 6.110886 46 H 3.358510 4.269903 5.221552 4.256590 5.461625 11 12 13 14 15 11 H 0.000000 12 H 1.795865 0.000000 13 H 1.795260 1.781812 0.000000 14 C 5.062444 4.495550 5.339042 0.000000 15 O 6.102613 5.554392 6.515075 1.215889 0.000000 16 O 4.179185 3.343889 4.481885 1.349952 2.252118 17 C 4.831411 3.859176 5.351282 2.354897 2.635411 18 H 4.409741 3.240233 4.906855 3.235490 3.696048 19 H 5.068315 4.426041 5.899870 2.661611 2.641491 20 H 5.836998 4.708550 6.173955 2.647306 2.615469 21 H 7.169815 6.755570 7.151390 2.633554 2.528755 22 C 6.726765 6.844605 7.098659 3.118826 3.065940 23 C 7.989331 8.056979 8.439088 3.983120 3.502607 24 C 8.610351 8.888510 9.269518 5.037534 4.496442 25 C 8.116495 8.666193 8.938496 5.367847 5.034313 26 C 6.871528 7.548616 7.683675 4.756663 4.734278 27 C 6.082345 6.555718 6.663695 3.627203 3.808470 28 H 5.161417 5.750303 5.690941 3.545900 4.055872 29 H 6.692667 7.610824 7.637661 5.420716 5.523150 30 H 8.835828 9.499541 9.773702 6.357348 5.977515 31 H 9.633077 9.858597 10.309025 5.854847 5.155302 32 H 8.629502 8.493994 8.953471 4.168534 3.526866 33 H 8.055635 7.974263 7.813090 4.691641 4.892021 34 H 7.332961 7.304295 6.660660 5.418416 6.093164 35 H 5.567945 5.154974 4.558208 4.408744 5.413546 36 C 4.837084 5.146382 4.142791 4.969196 6.009496 37 C 5.172185 5.868870 4.884978 5.425887 6.345244 38 C 5.393729 6.391796 5.162245 6.626088 7.565632 39 C 5.301060 6.276238 4.770479 7.336745 8.385290 40 C 4.973958 5.608725 4.005169 7.011475 8.140579 41 C 4.733663 5.005499 3.642029 5.889241 7.019658 42 H 4.899533 4.806027 3.499291 5.942760 7.099721 43 H 5.311990 5.875822 4.149949 7.812954 8.977688 44 H 5.846771 6.974713 5.401901 8.327159 9.369325 45 H 5.996957 7.160489 6.010575 7.188707 8.031568 46 H 5.647375 6.322545 5.588938 5.106849 5.870410 16 17 18 19 20 16 O 0.000000 17 C 1.436102 0.000000 18 H 2.021379 1.090234 0.000000 19 H 2.086993 1.093094 1.796479 0.000000 20 H 2.087128 1.093003 1.795212 1.779935 0.000000 21 H 3.915375 4.851222 5.782559 5.082690 4.764006 22 C 4.346943 5.311090 6.220980 5.189122 5.584898 23 C 5.279347 6.006595 7.012562 5.757143 6.115818 24 C 6.242678 6.848697 7.839411 6.406815 7.039328 25 C 6.415669 7.064201 7.956847 6.536499 7.454033 26 C 5.668219 6.476991 7.263196 6.033273 7.020183 27 C 4.592360 5.586080 6.369077 5.346130 6.099815 28 H 4.274990 5.404138 6.043729 5.274639 6.043664 29 H 6.154715 6.951104 7.629011 6.461895 7.615416 30 H 7.347571 7.905853 8.776955 7.283246 8.318390 31 H 7.076035 7.558713 8.585056 7.072936 7.645564 32 H 5.507918 6.153435 7.200322 5.994610 6.069266 33 H 5.842814 7.033039 7.846197 7.273912 7.109531 34 H 6.166927 7.554072 8.101804 8.004896 7.789225 35 H 4.639602 6.013895 6.299675 6.700194 6.303910 36 C 5.183468 6.601160 6.851906 7.043061 7.175762 37 C 5.780795 7.162397 7.490250 7.409964 7.817724 38 C 6.843910 8.172538 8.392455 8.370165 8.920317 39 C 7.341813 8.647704 8.707296 8.951725 9.416645 40 C 6.887036 8.195391 8.170832 8.656795 8.898124 41 C 5.831264 7.188189 7.241171 7.731925 7.791996 42 H 5.763776 7.070894 7.045120 7.746124 7.588699 43 H 7.556292 8.806791 8.668043 9.326188 9.508346 44 H 8.283146 9.545231 9.552288 9.808220 10.359062 45 H 7.486257 8.768873 9.037560 8.847244 9.545604 46 H 5.684023 7.036359 7.507333 7.176838 7.646690 21 22 23 24 25 21 H 0.000000 22 C 2.121644 0.000000 23 C 2.572500 1.399257 0.000000 24 C 3.961959 2.429922 1.395195 0.000000 25 C 4.771495 2.812629 2.418687 1.395837 0.000000 26 C 4.543223 2.429386 2.783362 2.411438 1.395816 27 C 3.400331 1.400348 2.408060 2.785848 2.420348 28 H 3.768170 2.155994 3.395009 3.872364 3.401861 29 H 5.502990 3.410176 3.870433 3.399076 2.156936 30 H 5.836244 3.899416 3.404676 2.158150 1.086789 31 H 4.632389 3.410499 2.152240 1.086996 2.157239 32 H 2.314496 2.152962 1.087509 2.153130 3.402203 33 H 2.514438 2.808310 3.308304 4.411956 5.005855 34 H 4.126297 4.417016 5.388155 6.435489 6.667820 35 H 4.326744 5.010298 6.227559 7.408667 7.583948 36 C 5.117079 4.886843 6.232781 7.124676 6.916218 37 C 5.435819 4.656843 5.953764 6.612867 6.190605 38 C 6.803065 5.853553 7.113888 7.608824 6.991853 39 C 7.738585 7.015054 8.329616 8.904599 8.313125 40 C 7.523423 7.173415 8.535601 9.294802 8.869261 41 C 6.312169 6.233353 7.593765 8.496783 8.250494 42 H 6.447628 6.699672 8.041536 9.056803 8.933206 43 H 8.444327 8.201350 9.572525 10.355663 9.931330 44 H 8.783481 7.952320 9.242329 9.723953 9.031534 45 H 7.274774 6.051020 7.209390 7.512319 6.748378 46 H 4.823151 3.787421 5.012897 5.600882 5.184101 26 27 28 29 30 26 C 0.000000 27 C 1.395625 0.000000 28 H 2.151572 1.086595 0.000000 29 H 1.087114 2.151978 2.471227 0.000000 30 H 2.158334 3.406125 4.299519 2.488815 0.000000 31 H 3.399197 3.872807 4.959309 4.301351 2.489054 32 H 3.870770 3.394289 4.294730 4.957809 4.300502 33 H 4.693096 3.670513 3.930108 5.527545 5.995147 34 H 5.915708 4.751964 4.423709 6.442113 7.638817 35 H 6.624661 5.270993 4.637052 7.070963 8.618743 36 C 5.734526 4.580249 3.692734 5.889981 7.831570 37 C 4.955530 4.034637 3.136645 4.946048 6.999886 38 C 5.703533 5.024952 4.096659 5.443352 7.667064 39 C 6.995650 6.248438 5.254815 6.715057 9.002446 40 C 7.569021 6.615893 5.605403 7.438034 9.665499 41 C 7.020838 5.897116 4.945587 7.080624 9.143500 42 H 7.750544 6.536684 5.628818 7.897541 9.876044 43 H 8.619577 7.662402 6.638025 8.463007 10.723710 44 H 7.706128 7.089799 6.103873 7.304349 9.638475 45 H 5.490946 5.068983 4.238481 5.079856 7.296511 46 H 4.009203 3.135499 2.386505 4.088308 5.996913 31 32 33 34 35 31 H 0.000000 32 H 2.474172 0.000000 33 H 5.098000 3.304283 0.000000 34 H 7.276973 5.571736 2.426564 0.000000 35 H 8.343753 6.408970 4.098700 2.551224 0.000000 36 C 8.159423 6.743480 4.475766 2.818297 2.121615 37 C 7.659198 6.633800 4.520414 3.209664 3.398200 38 C 8.653036 7.873473 5.808028 4.384381 4.538408 39 C 9.961648 9.038789 6.841465 5.088024 4.765335 40 C 10.355436 9.124723 6.814470 4.849551 3.957914 41 C 9.538604 8.077301 5.753930 3.817673 2.569939 42 H 10.076055 8.412010 6.091248 4.121747 2.316085 43 H 11.418432 10.135856 7.792440 5.728545 4.628587 44 H 10.774573 9.996784 7.834441 6.086708 5.829472 45 H 8.526089 8.051697 6.171791 5.017473 5.498188 46 H 6.633286 5.741625 3.806035 3.051959 3.763354 36 37 38 39 40 36 C 0.000000 37 C 1.400764 0.000000 38 C 2.428686 1.395111 0.000000 39 C 2.811612 2.420402 1.396319 0.000000 40 C 2.430658 2.787584 2.412470 1.395475 0.000000 41 C 1.400613 2.410710 2.785047 2.419061 1.396157 42 H 2.154435 3.396674 3.872391 3.402901 2.154633 43 H 3.411513 3.874528 3.400205 2.157185 1.086983 44 H 3.898384 3.405713 2.158219 1.086776 2.157585 45 H 3.409703 2.151541 1.086972 2.157069 3.399523 46 H 2.154123 1.086353 2.153516 3.403400 3.873859 41 42 43 44 45 41 C 0.000000 42 H 1.087346 0.000000 43 H 2.152943 2.476009 0.000000 44 H 3.405035 4.301388 2.488761 0.000000 45 H 3.871990 4.959335 4.301632 2.488067 0.000000 46 H 3.395889 4.294817 4.960775 4.301111 2.474765 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.305126 -0.404976 1.514416 2 6 0 0.368317 -1.343178 2.225664 3 6 0 -0.959444 -1.262321 2.153416 4 6 0 -1.704879 -0.225076 1.350120 5 6 0 -0.777872 0.821784 0.754707 6 6 0 0.564306 0.704455 0.772097 7 6 0 1.522825 1.701642 0.176255 8 8 0 2.232707 2.424325 0.843437 9 8 0 1.594167 1.585755 -1.160012 10 6 0 2.556576 2.441156 -1.797536 11 1 0 2.489948 2.211772 -2.861219 12 1 0 2.314484 3.491301 -1.613363 13 1 0 3.561417 2.233136 -1.420922 14 6 0 -1.509253 2.019619 0.236815 15 8 0 -2.715075 2.149142 0.324012 16 8 0 -0.709794 2.974898 -0.283453 17 6 0 -1.381377 4.163509 -0.729062 18 1 0 -0.593749 4.822634 -1.094858 19 1 0 -2.089297 3.926224 -1.527435 20 1 0 -1.921259 4.631000 0.098365 21 1 0 -2.402838 0.297315 2.017484 22 6 0 -2.569579 -0.913068 0.282970 23 6 0 -3.931626 -1.129595 0.519322 24 6 0 -4.719388 -1.808189 -0.411006 25 6 0 -4.154976 -2.274875 -1.599284 26 6 0 -2.798985 -2.056573 -1.848153 27 6 0 -2.012058 -1.383830 -0.912242 28 1 0 -0.959816 -1.209945 -1.120183 29 1 0 -2.350837 -2.408937 -2.773799 30 1 0 -4.768049 -2.799076 -2.327614 31 1 0 -5.776267 -1.964313 -0.210527 32 1 0 -4.381025 -0.753916 1.435609 33 1 0 -1.579049 -1.983219 2.683019 34 1 0 0.839638 -2.126648 2.815655 35 1 0 1.913124 0.121828 2.267271 36 6 0 2.300424 -1.148643 0.612838 37 6 0 1.879504 -2.193189 -0.220163 38 6 0 2.790296 -2.857131 -1.042340 39 6 0 4.136772 -2.487391 -1.042681 40 6 0 4.566433 -1.450904 -0.212960 41 6 0 3.653927 -0.788451 0.610292 42 1 0 3.993421 0.019200 1.254315 43 1 0 5.613837 -1.160578 -0.199301 44 1 0 4.846445 -3.007256 -1.680792 45 1 0 2.447617 -3.667636 -1.680431 46 1 0 0.835794 -2.494513 -0.214050 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2746643 0.1782997 0.1338472 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2327.0054636272 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.48D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133847/Gau-95070.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000069 0.000027 0.000673 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.26194891 A.U. after 9 cycles NFock= 9 Conv=0.86D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049305 0.000025554 -0.000027656 2 6 -0.000071696 -0.000004034 0.000021514 3 6 0.000032728 0.000011621 -0.000022974 4 6 0.000026732 -0.000038693 0.000001970 5 6 -0.000112723 0.000006466 -0.000014011 6 6 0.000079507 0.000017190 0.000157826 7 6 -0.000136073 0.000230215 -0.000166000 8 8 -0.000006832 -0.000048988 -0.000031836 9 8 -0.000018854 -0.000084000 0.000049614 10 6 -0.000024143 -0.000029828 -0.000069607 11 1 -0.000000025 -0.000006339 0.000006255 12 1 0.000004325 0.000013143 0.000005693 13 1 0.000010148 0.000003115 0.000015508 14 6 0.000183640 -0.000058878 0.000012326 15 8 -0.000003703 0.000064838 -0.000017350 16 8 0.000003240 -0.000064111 0.000032543 17 6 0.000018221 0.000004406 0.000030468 18 1 0.000000424 -0.000001995 0.000005229 19 1 -0.000005772 0.000000379 -0.000010545 20 1 -0.000004221 0.000005182 -0.000007318 21 1 -0.000020081 -0.000016783 0.000018185 22 6 -0.000009779 -0.000022129 0.000047475 23 6 0.000007773 -0.000020381 -0.000001881 24 6 0.000020735 0.000009413 0.000011964 25 6 0.000028869 0.000008596 0.000018075 26 6 -0.000024652 0.000009356 -0.000037630 27 6 -0.000023343 0.000013200 0.000000084 28 1 0.000002815 -0.000005759 -0.000004909 29 1 0.000000292 -0.000001652 0.000004377 30 1 -0.000005930 0.000001531 0.000000649 31 1 -0.000004533 0.000000092 -0.000001134 32 1 0.000001715 0.000005511 -0.000004124 33 1 -0.000002573 0.000011826 -0.000004327 34 1 0.000021470 0.000011883 0.000002356 35 1 0.000018918 -0.000033384 -0.000010309 36 6 -0.000041548 -0.000055260 -0.000009348 37 6 0.000031724 0.000007296 0.000002812 38 6 0.000018540 0.000024695 0.000036575 39 6 -0.000018598 0.000009869 -0.000027494 40 6 -0.000014875 0.000009712 -0.000020632 41 6 -0.000021806 -0.000016166 0.000007045 42 1 0.000019904 0.000003503 -0.000008122 43 1 0.000000190 0.000000528 0.000005332 44 1 -0.000004028 -0.000002997 0.000005290 45 1 0.000004553 -0.000002728 -0.000008734 46 1 -0.000009983 0.000004985 0.000006778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230215 RMS 0.000042499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262565 RMS 0.000041720 Search for a local minimum. Step number 21 out of a maximum of 248 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 14 15 16 17 18 19 20 21 DE= -1.67D-06 DEPred=-1.39D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-02 DXNew= 2.6657D+00 8.6777D-02 Trust test= 1.20D+00 RLast= 2.89D-02 DXMaxT set to 1.59D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 -1 1 0 -1 1 ITU= 0 Eigenvalues --- 0.00100 0.00460 0.00742 0.00944 0.00999 Eigenvalues --- 0.01166 0.01465 0.01505 0.01533 0.01681 Eigenvalues --- 0.01807 0.01905 0.01950 0.02160 0.02172 Eigenvalues --- 0.02199 0.02677 0.02797 0.02816 0.02825 Eigenvalues --- 0.02831 0.02844 0.02848 0.02850 0.02859 Eigenvalues --- 0.02861 0.02862 0.02863 0.02864 0.02866 Eigenvalues --- 0.02869 0.02871 0.02966 0.04832 0.05479 Eigenvalues --- 0.06100 0.06351 0.06638 0.06700 0.06761 Eigenvalues --- 0.07208 0.10305 0.10336 0.10755 0.10760 Eigenvalues --- 0.15227 0.15887 0.15966 0.15994 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16004 0.16008 0.16018 Eigenvalues --- 0.16039 0.16046 0.16140 0.16358 0.17757 Eigenvalues --- 0.20630 0.20912 0.21459 0.21940 0.21999 Eigenvalues --- 0.22004 0.22021 0.23391 0.23542 0.23772 Eigenvalues --- 0.24151 0.24295 0.24678 0.25016 0.25435 Eigenvalues --- 0.26123 0.26322 0.28022 0.28581 0.29832 Eigenvalues --- 0.30115 0.30990 0.31819 0.31882 0.31919 Eigenvalues --- 0.31938 0.31946 0.31956 0.32015 0.32038 Eigenvalues --- 0.32321 0.32855 0.33184 0.33207 0.33235 Eigenvalues --- 0.33246 0.33252 0.33255 0.33267 0.33309 Eigenvalues --- 0.33319 0.33608 0.33951 0.35560 0.39069 Eigenvalues --- 0.43370 0.44785 0.48742 0.50203 0.50370 Eigenvalues --- 0.50423 0.50568 0.50687 0.50895 0.53417 Eigenvalues --- 0.55817 0.55856 0.56485 0.56638 0.56756 Eigenvalues --- 0.56761 0.56896 0.57403 0.58123 0.96294 Eigenvalues --- 0.97338 1.00476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.49210296D-06. 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 8 DidBck=F Rises=F RFO-DIIS coefs: 2.93532 -2.00000 -0.56242 0.78599 -0.15890 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00793609 RMS(Int)= 0.00004108 Iteration 2 RMS(Cart)= 0.00004865 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84321 -0.00000 0.00009 -0.00002 0.00007 2.84328 R2 2.88497 -0.00001 -0.00054 0.00015 -0.00038 2.88458 R3 2.08211 0.00002 -0.00012 0.00008 -0.00004 2.08207 R4 2.90090 0.00001 -0.00016 0.00008 -0.00008 2.90082 R5 2.51746 -0.00001 0.00001 -0.00001 0.00000 2.51746 R6 2.05629 -0.00002 -0.00003 -0.00001 -0.00004 2.05625 R7 2.85144 -0.00002 0.00026 -0.00004 0.00022 2.85166 R8 2.05632 -0.00000 -0.00003 0.00001 -0.00002 2.05630 R9 2.87200 0.00004 -0.00009 0.00010 0.00001 2.87201 R10 2.07476 0.00001 0.00004 0.00001 0.00005 2.07481 R11 2.90296 0.00000 0.00020 -0.00009 0.00011 2.90307 R12 2.54623 0.00014 -0.00004 0.00006 0.00002 2.54626 R13 2.82698 0.00017 0.00080 -0.00026 0.00054 2.82752 R14 2.84601 0.00019 0.00062 -0.00017 0.00045 2.84646 R15 2.29221 0.00006 -0.00002 0.00004 0.00001 2.29222 R16 2.53824 -0.00010 -0.00017 0.00008 -0.00010 2.53814 R17 2.71515 0.00004 0.00014 -0.00001 0.00013 2.71528 R18 2.06013 -0.00001 -0.00006 0.00002 -0.00004 2.06009 R19 2.06606 -0.00001 0.00000 -0.00000 -0.00000 2.06606 R20 2.06562 -0.00001 -0.00007 -0.00000 -0.00007 2.06555 R21 2.29770 -0.00002 -0.00030 0.00011 -0.00018 2.29751 R22 2.55104 -0.00004 0.00033 -0.00013 0.00021 2.55125 R23 2.71384 -0.00000 0.00002 -0.00009 -0.00007 2.71377 R24 2.06024 -0.00000 -0.00004 0.00002 -0.00002 2.06022 R25 2.06565 -0.00001 0.00003 0.00001 0.00004 2.06569 R26 2.06548 -0.00001 -0.00005 -0.00000 -0.00005 2.06542 R27 2.64421 0.00001 0.00007 0.00002 0.00010 2.64431 R28 2.64627 0.00002 -0.00017 0.00007 -0.00010 2.64618 R29 2.63654 0.00003 -0.00009 0.00004 -0.00005 2.63649 R30 2.05509 -0.00001 0.00004 -0.00000 0.00004 2.05513 R31 2.63775 0.00002 -0.00004 0.00007 0.00003 2.63778 R32 2.05413 -0.00000 0.00000 -0.00001 -0.00001 2.05412 R33 2.63771 0.00004 -0.00010 0.00006 -0.00004 2.63767 R34 2.05373 -0.00000 -0.00001 -0.00001 -0.00001 2.05372 R35 2.63735 0.00000 -0.00003 0.00006 0.00003 2.63738 R36 2.05435 -0.00000 -0.00001 -0.00001 -0.00001 2.05433 R37 2.05337 0.00000 -0.00000 0.00001 0.00001 2.05338 R38 2.64706 0.00003 -0.00009 0.00012 0.00003 2.64709 R39 2.64677 0.00002 -0.00001 0.00002 0.00001 2.64678 R40 2.63638 0.00001 -0.00010 0.00006 -0.00004 2.63634 R41 2.05291 -0.00000 0.00004 -0.00003 0.00001 2.05292 R42 2.63866 0.00004 -0.00004 0.00008 0.00004 2.63870 R43 2.05408 -0.00000 -0.00001 -0.00001 -0.00001 2.05406 R44 2.63707 0.00002 -0.00004 0.00004 -0.00000 2.63706 R45 2.05371 -0.00000 0.00001 -0.00001 -0.00000 2.05371 R46 2.63835 0.00003 -0.00006 0.00007 0.00001 2.63836 R47 2.05410 -0.00000 -0.00002 0.00000 -0.00002 2.05408 R48 2.05479 -0.00000 -0.00003 0.00002 -0.00001 2.05477 A1 1.96153 0.00004 -0.00011 0.00005 -0.00006 1.96147 A2 1.89518 0.00001 0.00025 -0.00008 0.00017 1.89535 A3 1.95979 -0.00004 -0.00023 0.00009 -0.00014 1.95964 A4 1.82612 -0.00003 -0.00016 0.00000 -0.00016 1.82596 A5 1.96178 0.00001 0.00001 0.00003 0.00004 1.96182 A6 1.84954 0.00001 0.00028 -0.00011 0.00018 1.84972 A7 2.16168 -0.00002 -0.00010 -0.00002 -0.00012 2.16156 A8 2.02149 0.00002 0.00005 0.00003 0.00008 2.02158 A9 2.09996 -0.00000 0.00004 -0.00001 0.00003 2.09999 A10 2.16878 0.00002 0.00008 -0.00000 0.00008 2.16886 A11 2.09545 -0.00002 -0.00010 0.00005 -0.00005 2.09540 A12 2.01884 -0.00001 0.00001 -0.00005 -0.00004 2.01880 A13 1.96139 0.00003 -0.00028 0.00005 -0.00023 1.96116 A14 1.89392 -0.00001 0.00018 -0.00008 0.00009 1.89402 A15 1.91775 -0.00003 -0.00085 -0.00010 -0.00095 1.91680 A16 1.87355 -0.00000 0.00024 -0.00000 0.00024 1.87379 A17 1.96024 0.00000 0.00087 0.00000 0.00088 1.96112 A18 1.85200 0.00002 -0.00013 0.00014 0.00000 1.85201 A19 2.14427 -0.00005 -0.00011 -0.00005 -0.00016 2.14411 A20 1.97030 -0.00020 0.00013 -0.00000 0.00013 1.97043 A21 2.16662 0.00025 0.00006 0.00007 0.00013 2.16676 A22 2.15667 -0.00002 0.00030 -0.00008 0.00022 2.15689 A23 1.94411 -0.00024 0.00051 -0.00036 0.00014 1.94425 A24 2.17878 0.00026 -0.00080 0.00050 -0.00030 2.17848 A25 2.15238 -0.00004 -0.00006 0.00011 0.00005 2.15242 A26 1.95010 0.00010 -0.00031 0.00016 -0.00014 1.94996 A27 2.17429 -0.00006 0.00037 -0.00023 0.00014 2.17443 A28 2.01047 -0.00005 -0.00001 -0.00009 -0.00010 2.01037 A29 1.84079 -0.00001 -0.00010 0.00008 -0.00001 1.84077 A30 1.92707 -0.00000 -0.00018 0.00006 -0.00012 1.92695 A31 1.92792 -0.00001 0.00011 -0.00015 -0.00005 1.92787 A32 1.93150 -0.00000 0.00002 -0.00004 -0.00002 1.93148 A33 1.93084 0.00001 0.00024 -0.00005 0.00019 1.93103 A34 1.90531 0.00001 -0.00008 0.00009 0.00001 1.90532 A35 2.14757 -0.00004 0.00035 0.00008 0.00043 2.14799 A36 1.99380 0.00007 -0.00062 0.00004 -0.00058 1.99322 A37 2.14072 -0.00003 0.00021 -0.00011 0.00010 2.14082 A38 2.01344 -0.00004 0.00006 -0.00013 -0.00006 2.01338 A39 1.84071 -0.00000 -0.00000 -0.00003 -0.00003 1.84068 A40 1.92818 0.00000 0.00012 -0.00006 0.00006 1.92824 A41 1.92847 0.00000 0.00001 -0.00001 0.00000 1.92847 A42 1.93270 -0.00000 -0.00003 -0.00001 -0.00005 1.93265 A43 1.93078 -0.00000 0.00005 0.00001 0.00007 1.93085 A44 1.90272 0.00001 -0.00014 0.00009 -0.00005 1.90267 A45 2.09426 0.00004 -0.00066 0.00017 -0.00050 2.09376 A46 2.11691 -0.00005 0.00072 -0.00021 0.00050 2.11741 A47 2.07110 0.00000 -0.00009 0.00005 -0.00004 2.07106 A48 2.10859 -0.00000 0.00006 -0.00002 0.00004 2.10863 A49 2.08416 0.00000 0.00006 0.00000 0.00006 2.08422 A50 2.09038 0.00000 -0.00012 0.00002 -0.00010 2.09028 A51 2.09666 -0.00000 -0.00002 0.00001 -0.00001 2.09665 A52 2.08962 -0.00000 0.00002 -0.00002 0.00001 2.08962 A53 2.09687 0.00000 0.00000 0.00000 0.00001 2.09687 A54 2.08554 -0.00000 -0.00004 -0.00000 -0.00004 2.08550 A55 2.09865 0.00000 0.00004 -0.00001 0.00003 2.09868 A56 2.09898 -0.00000 0.00000 0.00001 0.00001 2.09899 A57 2.09854 -0.00000 0.00005 0.00001 0.00005 2.09860 A58 2.09624 0.00000 -0.00002 0.00001 -0.00001 2.09623 A59 2.08840 0.00000 -0.00002 -0.00002 -0.00004 2.08836 A60 2.10590 0.00001 0.00004 -0.00004 -0.00000 2.10590 A61 2.08873 -0.00001 -0.00009 0.00009 -0.00000 2.08872 A62 2.08844 0.00000 0.00005 -0.00005 0.00000 2.08844 A63 2.11260 -0.00004 -0.00005 -0.00009 -0.00014 2.11246 A64 2.09791 0.00004 0.00008 0.00004 0.00012 2.09803 A65 2.07268 -0.00000 -0.00003 0.00005 0.00001 2.07269 A66 2.10501 0.00001 0.00003 -0.00003 -0.00001 2.10500 A67 2.08540 0.00000 0.00005 0.00001 0.00006 2.08546 A68 2.09270 -0.00001 -0.00008 0.00002 -0.00005 2.09265 A69 2.09863 -0.00001 -0.00001 0.00000 -0.00001 2.09863 A70 2.08863 0.00000 0.00001 -0.00000 0.00001 2.08864 A71 2.09591 0.00000 -0.00000 0.00000 -0.00000 2.09591 A72 2.08683 -0.00000 0.00004 -0.00001 0.00002 2.08686 A73 2.09807 0.00000 -0.00004 0.00002 -0.00002 2.09805 A74 2.09827 0.00000 0.00001 -0.00001 -0.00000 2.09827 A75 2.09645 0.00000 -0.00007 0.00005 -0.00002 2.09643 A76 2.09733 -0.00000 -0.00001 0.00001 -0.00000 2.09733 A77 2.08937 -0.00000 0.00009 -0.00006 0.00003 2.08940 A78 2.10674 -0.00000 0.00005 -0.00005 0.00000 2.10674 A79 2.08479 -0.00001 -0.00012 0.00005 -0.00007 2.08472 A80 2.09164 0.00001 0.00007 -0.00000 0.00007 2.09171 D1 0.06366 0.00000 0.00015 0.00033 0.00048 0.06414 D2 -3.08904 -0.00001 -0.00039 0.00063 0.00024 -3.08881 D3 2.07528 -0.00000 0.00005 0.00031 0.00036 2.07564 D4 -1.07742 -0.00001 -0.00050 0.00061 0.00011 -1.07731 D5 -2.16860 -0.00001 0.00042 0.00017 0.00060 -2.16801 D6 0.96188 -0.00001 -0.00013 0.00048 0.00035 0.96223 D7 -0.00465 0.00001 -0.00021 -0.00013 -0.00034 -0.00499 D8 3.04937 0.00003 -0.00023 0.00065 0.00042 3.04980 D9 -2.05769 -0.00000 -0.00036 -0.00006 -0.00042 -2.05811 D10 0.99633 0.00002 -0.00037 0.00072 0.00035 0.99668 D11 2.22656 -0.00000 -0.00061 0.00006 -0.00055 2.22601 D12 -1.00260 0.00001 -0.00062 0.00084 0.00021 -1.00239 D13 0.77468 0.00001 0.00344 -0.00077 0.00267 0.77735 D14 -2.36807 0.00001 0.00355 -0.00097 0.00258 -2.36549 D15 -1.45745 -0.00002 0.00378 -0.00094 0.00284 -1.45461 D16 1.68299 -0.00002 0.00388 -0.00114 0.00275 1.68573 D17 2.84112 0.00001 0.00380 -0.00089 0.00291 2.84402 D18 -0.30163 0.00000 0.00390 -0.00109 0.00281 -0.29882 D19 0.00198 -0.00001 0.00085 -0.00024 0.00062 0.00260 D20 3.12668 -0.00001 -0.00043 0.00018 -0.00025 3.12643 D21 -3.12803 -0.00001 0.00142 -0.00055 0.00087 -3.12716 D22 -0.00333 -0.00000 0.00014 -0.00014 0.00001 -0.00332 D23 -0.11453 0.00001 -0.00163 -0.00006 -0.00169 -0.11622 D24 -2.18360 0.00000 -0.00187 -0.00004 -0.00191 -2.18551 D25 2.08176 0.00001 -0.00135 -0.00010 -0.00145 2.08032 D26 3.04329 0.00000 -0.00040 -0.00046 -0.00086 3.04243 D27 0.97421 0.00000 -0.00064 -0.00043 -0.00107 0.97314 D28 -1.04361 0.00000 -0.00012 -0.00050 -0.00061 -1.04422 D29 0.17121 0.00000 0.00153 0.00026 0.00178 0.17300 D30 -2.90505 -0.00000 0.00015 -0.00010 0.00005 -2.90500 D31 2.25223 -0.00000 0.00174 0.00018 0.00192 2.25415 D32 -0.82403 -0.00001 0.00035 -0.00017 0.00018 -0.82385 D33 -2.00182 0.00002 0.00221 0.00035 0.00255 -1.99926 D34 1.20511 0.00001 0.00082 -0.00000 0.00082 1.20593 D35 1.71198 -0.00000 -0.00796 0.00076 -0.00720 1.70477 D36 -1.38304 -0.00000 -0.00712 0.00077 -0.00634 -1.38938 D37 -2.37427 0.00001 -0.00834 0.00075 -0.00759 -2.38186 D38 0.81390 0.00001 -0.00749 0.00076 -0.00673 0.80717 D39 -0.33221 0.00002 -0.00766 0.00083 -0.00683 -0.33904 D40 2.85596 0.00002 -0.00682 0.00085 -0.00597 2.84999 D41 -0.11796 -0.00001 -0.00072 -0.00015 -0.00087 -0.11884 D42 3.12301 -0.00001 -0.00078 -0.00099 -0.00177 3.12124 D43 2.95090 -0.00003 0.00082 0.00024 0.00106 2.95195 D44 -0.09132 -0.00002 0.00076 -0.00060 0.00016 -0.09116 D45 0.03557 -0.00007 -0.01051 -0.00180 -0.01230 0.02327 D46 3.12790 -0.00008 -0.01180 -0.00163 -0.01343 3.11447 D47 -3.03971 -0.00006 -0.01190 -0.00215 -0.01405 -3.05376 D48 0.05261 -0.00007 -0.01319 -0.00198 -0.01518 0.03744 D49 -1.14859 -0.00001 0.00401 0.00084 0.00485 -1.14374 D50 1.87639 0.00000 0.00401 0.00127 0.00528 1.88167 D51 1.90410 -0.00001 0.00407 0.00160 0.00566 1.90976 D52 -1.35411 0.00000 0.00406 0.00203 0.00609 -1.34801 D53 -3.07054 -0.00001 -0.00062 -0.00020 -0.00083 -3.07137 D54 -0.04731 0.00001 -0.00066 0.00026 -0.00040 -0.04771 D55 3.13073 -0.00000 -0.00239 -0.00029 -0.00268 3.12805 D56 -1.06529 -0.00001 -0.00252 -0.00025 -0.00278 -1.06807 D57 1.04389 -0.00000 -0.00268 -0.00020 -0.00287 1.04102 D58 -3.09132 -0.00001 -0.00084 -0.00046 -0.00130 -3.09263 D59 0.00122 -0.00001 -0.00212 -0.00029 -0.00241 -0.00120 D60 3.12278 -0.00001 -0.00338 -0.00015 -0.00353 3.11925 D61 -1.07126 -0.00001 -0.00336 -0.00022 -0.00357 -1.07484 D62 1.03577 0.00000 -0.00345 -0.00014 -0.00359 1.03218 D63 -3.08898 -0.00000 0.00081 -0.00008 0.00073 -3.08826 D64 0.06393 -0.00000 0.00091 -0.00013 0.00078 0.06471 D65 0.00725 0.00000 0.00001 -0.00010 -0.00010 0.00715 D66 -3.12302 0.00000 0.00011 -0.00015 -0.00004 -3.12307 D67 3.09454 0.00000 -0.00076 0.00003 -0.00073 3.09381 D68 -0.06396 0.00000 -0.00104 0.00015 -0.00089 -0.06485 D69 -0.00108 -0.00000 0.00010 0.00004 0.00013 -0.00095 D70 3.12360 -0.00000 -0.00019 0.00016 -0.00003 3.12358 D71 -0.00649 0.00000 -0.00003 0.00007 0.00004 -0.00645 D72 -3.13881 -0.00000 -0.00004 0.00005 0.00001 -3.13880 D73 3.12374 -0.00000 -0.00013 0.00012 -0.00001 3.12373 D74 -0.00858 -0.00000 -0.00014 0.00009 -0.00005 -0.00862 D75 -0.00054 -0.00000 -0.00006 0.00003 -0.00003 -0.00057 D76 -3.13593 -0.00000 -0.00001 -0.00003 -0.00004 -3.13597 D77 3.13174 0.00000 -0.00004 0.00005 0.00001 3.13175 D78 -0.00365 -0.00000 0.00000 -0.00001 -0.00000 -0.00366 D79 0.00666 0.00000 0.00016 -0.00009 0.00006 0.00672 D80 -3.13328 -0.00000 0.00017 -0.00008 0.00009 -3.13319 D81 -3.14113 0.00000 0.00011 -0.00004 0.00008 -3.14106 D82 0.00211 0.00000 0.00012 -0.00002 0.00011 0.00221 D83 -0.00587 0.00000 -0.00018 0.00006 -0.00012 -0.00599 D84 -3.13055 0.00000 0.00011 -0.00007 0.00004 -3.13051 D85 3.13408 0.00000 -0.00019 0.00004 -0.00015 3.13394 D86 0.00940 0.00000 0.00010 -0.00008 0.00001 0.00941 D87 3.13428 -0.00000 0.00043 -0.00024 0.00019 3.13447 D88 -0.02072 -0.00001 0.00033 -0.00011 0.00022 -0.02050 D89 -0.00618 0.00000 0.00032 -0.00005 0.00028 -0.00590 D90 3.12202 -0.00000 0.00023 0.00008 0.00031 3.12232 D91 -3.13306 -0.00000 -0.00037 0.00015 -0.00021 -3.13328 D92 0.00369 -0.00001 -0.00073 0.00025 -0.00048 0.00321 D93 0.00740 -0.00000 -0.00026 -0.00004 -0.00030 0.00709 D94 -3.13903 -0.00001 -0.00063 0.00006 -0.00057 -3.13960 D95 0.00137 0.00000 -0.00013 0.00007 -0.00006 0.00131 D96 3.13828 0.00000 -0.00031 0.00021 -0.00010 3.13818 D97 -3.12677 0.00001 -0.00003 -0.00006 -0.00009 -3.12686 D98 0.01014 0.00001 -0.00022 0.00009 -0.00013 0.01001 D99 0.00234 -0.00000 -0.00013 -0.00001 -0.00014 0.00220 D100 3.13786 -0.00000 0.00017 -0.00016 0.00001 3.13787 D101 -3.13456 -0.00000 0.00006 -0.00016 -0.00010 -3.13466 D102 0.00097 -0.00000 0.00035 -0.00030 0.00005 0.00101 D103 -0.00113 0.00000 0.00019 -0.00007 0.00012 -0.00101 D104 3.13268 0.00000 0.00063 -0.00026 0.00037 3.13305 D105 -3.13665 0.00000 -0.00011 0.00007 -0.00003 -3.13668 D106 -0.00284 0.00000 0.00034 -0.00011 0.00022 -0.00262 D107 -0.00381 0.00000 0.00001 0.00010 0.00011 -0.00370 D108 -3.14055 0.00001 0.00038 0.00000 0.00038 -3.14017 D109 -3.13765 0.00000 -0.00043 0.00028 -0.00015 -3.13779 D110 0.00880 0.00001 -0.00006 0.00019 0.00012 0.00892 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.052201 0.001800 NO RMS Displacement 0.007934 0.001200 NO Predicted change in Energy=-8.804998D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009096 -0.000854 0.167008 2 6 0 0.040099 0.083071 1.668945 3 6 0 1.160842 0.083641 2.389117 4 6 0 2.548452 0.003836 1.801450 5 6 0 2.528103 -0.240402 0.301541 6 6 0 1.401215 -0.175512 -0.434296 7 6 0 1.333900 -0.384531 -1.924485 8 8 0 0.827571 -1.359637 -2.438437 9 8 0 1.766897 0.693944 -2.597831 10 6 0 1.650170 0.609721 -4.027468 11 1 0 2.027919 1.559502 -4.406490 12 1 0 2.246337 -0.222997 -4.410217 13 1 0 0.606121 0.466872 -4.317798 14 6 0 3.863695 -0.640846 -0.241257 15 8 0 4.849395 -0.778644 0.456996 16 8 0 3.868328 -0.896686 -1.566849 17 6 0 5.123395 -1.344100 -2.102493 18 1 0 4.940190 -1.522100 -3.162369 19 1 0 5.892086 -0.579030 -1.965800 20 1 0 5.444572 -2.264059 -1.607404 21 1 0 3.074933 -0.841409 2.263892 22 6 0 3.346890 1.261058 2.178162 23 6 0 4.228523 1.229677 3.264350 24 6 0 4.914786 2.377727 3.661239 25 6 0 4.733824 3.576521 2.969465 26 6 0 3.862878 3.616111 1.879450 27 6 0 3.172271 2.467724 1.489473 28 1 0 2.504500 2.506639 0.633163 29 1 0 3.720400 4.542488 1.328697 30 1 0 5.271406 4.470671 3.273765 31 1 0 5.597429 2.332667 4.505940 32 1 0 4.386618 0.294879 3.797155 33 1 0 1.111903 0.161098 3.473398 34 1 0 -0.928263 0.156741 2.159718 35 1 0 -0.535505 -0.913764 -0.122700 36 6 0 -0.758948 1.168107 -0.465461 37 6 0 -0.564123 2.483217 -0.024206 38 6 0 -1.260664 3.539927 -0.611128 39 6 0 -2.164192 3.297119 -1.647682 40 6 0 -2.368145 1.989851 -2.091305 41 6 0 -1.671310 0.933309 -1.501893 42 1 0 -1.832632 -0.083437 -1.851905 43 1 0 -3.075071 1.788804 -2.892146 44 1 0 -2.709077 4.120296 -2.102168 45 1 0 -1.100101 4.554132 -0.254620 46 1 0 0.127258 2.676830 0.791075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504599 0.000000 3 C 2.504282 1.332184 0.000000 4 C 3.019893 2.513100 1.509033 0.000000 5 C 2.533946 2.857375 2.516422 1.519800 0.000000 6 C 1.526456 2.518556 2.845452 2.519301 1.347421 7 C 2.505326 3.847767 4.342383 3.938090 2.530234 8 O 3.050334 4.424037 5.049693 4.774634 3.413499 9 O 3.349170 4.643315 5.060575 4.521144 3.139872 10 C 4.545279 5.942963 6.456684 5.928768 4.498200 11 H 5.237103 6.560654 7.007871 6.421025 5.065116 12 H 5.099567 6.474362 6.892261 6.223145 4.720207 13 H 4.548482 6.025676 6.740719 6.436789 5.052974 14 C 3.928639 4.335068 3.840463 2.513589 1.496259 15 O 4.910962 5.033955 4.252300 2.777440 2.387942 16 O 4.324632 5.107408 4.892973 3.728062 2.391190 17 C 5.754216 6.488486 6.157501 4.867035 3.705815 18 H 6.141224 7.066050 6.905133 5.717376 4.411302 19 H 6.284325 6.920658 6.464449 5.070680 4.070858 20 H 6.149394 6.741796 6.311435 5.015092 4.030515 21 H 3.808256 3.227824 2.129588 1.097941 2.123924 22 C 4.096100 3.547087 2.491911 1.536236 2.538996 23 C 5.376923 4.626329 3.389705 2.542715 3.718978 24 C 6.475577 5.744324 4.579653 3.833237 4.882461 25 C 6.555489 5.993881 5.030230 4.347894 5.152856 26 C 5.555766 5.209639 4.476507 3.844780 4.375399 27 C 4.224745 3.940721 3.246391 2.560707 3.026563 28 H 3.568174 3.608296 3.280200 2.762399 2.767087 29 H 5.980406 5.791959 5.249490 4.711297 5.035143 30 H 7.572211 7.013776 6.076625 5.434593 6.209190 31 H 7.449908 6.632733 5.405772 4.694037 5.806756 32 H 5.694570 4.844210 3.526021 2.728809 3.994987 33 H 3.489216 2.100215 1.088146 2.209935 3.496784 34 H 2.207798 1.088122 2.102933 3.498468 3.944238 35 H 1.101783 2.129551 3.190867 3.749018 3.165295 36 C 1.535050 2.524176 3.606976 4.175321 3.657444 37 C 2.556512 2.998757 3.815442 4.378181 4.133531 38 C 3.841213 4.340573 5.177941 5.730081 5.429421 39 C 4.346597 5.117521 6.138244 6.704568 6.191217 40 C 3.835904 4.855402 6.013449 6.578048 5.888378 41 C 2.545909 3.702166 4.887021 5.438969 4.718585 42 H 2.734006 3.991394 5.193753 5.705131 4.866003 43 H 4.698231 5.780774 6.981567 7.539228 6.761129 44 H 5.433369 6.170774 7.172343 7.734667 7.226449 45 H 4.707015 4.999055 5.664495 6.184218 6.038273 46 H 2.751984 2.739679 3.216624 3.745388 3.809718 6 7 8 9 10 6 C 0.000000 7 C 1.506281 0.000000 8 O 2.397457 1.212992 0.000000 9 O 2.360203 1.343127 2.263832 0.000000 10 C 3.686388 2.347574 2.660839 1.436866 0.000000 11 H 4.379653 3.228200 3.719602 2.022022 1.090154 12 H 4.065026 2.652828 2.681933 2.086957 1.093312 13 H 4.015772 2.642442 2.630052 2.087403 1.093040 14 C 2.513485 3.049396 3.816059 3.425152 4.560593 15 O 3.612218 4.264444 4.989605 4.582824 5.680935 16 O 2.808810 2.610274 3.196903 2.830024 3.639249 17 C 4.243006 3.913149 4.308968 3.957911 4.425635 18 H 4.666908 3.978913 4.179008 3.911438 4.014635 19 H 4.761959 4.562521 5.146070 4.363154 4.863893 20 H 4.699676 4.531092 4.777582 4.822450 5.339740 21 H 3.244221 4.558775 5.237470 5.263517 6.611879 22 C 3.560101 4.857139 5.876053 5.062421 6.466293 23 C 4.862942 6.156989 7.126907 6.380578 7.759050 24 C 5.969725 7.187010 8.238887 7.205573 8.538137 25 C 6.063796 7.155428 8.298787 6.935898 8.201701 26 C 5.078347 6.072132 7.253641 5.742668 6.987570 27 C 3.718094 4.813530 5.964460 4.671982 6.017109 28 H 3.090411 4.033699 5.214874 3.777465 5.103887 29 H 5.544933 6.368209 7.575938 5.834816 6.959958 30 H 7.093314 8.130113 9.293514 7.811586 9.018220 31 H 6.950188 8.179927 9.198317 8.235408 9.558685 32 H 5.199911 6.520571 7.367961 6.922286 8.295301 33 H 3.932821 5.429929 6.110914 6.129662 7.533524 34 H 3.502252 4.700113 5.150280 5.494246 6.718242 35 H 2.095947 2.649754 2.723861 3.743268 4.727092 36 C 2.544128 2.986544 3.577593 3.339420 4.336305 37 C 3.331601 3.929062 4.746879 3.906238 4.943601 38 C 4.573987 4.884469 5.630765 4.605728 5.360078 39 C 5.122851 5.086041 5.591183 4.809653 5.237828 40 C 4.652156 4.401211 4.642432 4.362857 4.669084 41 C 3.436518 3.308560 3.518398 3.616578 4.185148 42 H 3.532118 3.181643 3.008220 3.757305 4.164547 43 H 5.471444 5.009868 5.034794 4.972926 5.000709 44 H 6.174971 6.055634 6.530745 5.658614 5.918948 45 H 5.353354 5.753538 6.592242 5.348959 6.112017 46 H 3.355645 4.266401 5.216633 4.254989 5.459904 11 12 13 14 15 11 H 0.000000 12 H 1.795835 0.000000 13 H 1.795332 1.781788 0.000000 14 C 5.055766 4.491177 5.334512 0.000000 15 O 6.089430 5.547470 6.508099 1.215792 0.000000 16 O 4.181330 3.342073 4.479844 1.350063 2.252194 17 C 4.829211 3.854858 5.347239 2.354912 2.635488 18 H 4.418759 3.240624 4.906647 3.235482 3.696048 19 H 5.045996 4.403796 5.879391 2.663127 2.645183 20 H 5.841920 4.717034 6.181815 2.645818 2.611980 21 H 7.166213 6.753720 7.150194 2.634035 2.533284 22 C 6.722083 6.842542 7.095072 3.120563 3.062731 23 C 7.987066 8.058430 8.437573 3.990142 3.507146 24 C 8.607656 8.890039 9.267200 5.044408 4.498236 25 C 8.111411 8.665081 8.933759 5.371410 5.029246 26 C 6.863655 7.543995 7.676592 4.755953 4.723396 27 C 6.074273 6.550090 6.656796 3.624459 3.797059 28 H 5.149981 5.740492 5.681242 3.538175 4.040131 29 H 6.682445 7.603805 7.628387 5.417771 5.508987 30 H 8.830709 9.498691 9.768681 6.361182 5.972235 31 H 9.631750 9.862003 10.307896 5.863744 5.160791 32 H 8.629167 8.497645 8.954005 4.178254 3.538825 33 H 8.055263 7.974074 7.813581 4.691922 4.893939 34 H 7.336337 7.306595 6.663987 5.418827 6.095535 35 H 5.571270 5.157384 4.561614 4.409252 5.417699 36 C 4.842678 5.150535 4.146763 4.969045 6.007852 37 C 5.174587 5.870210 4.885699 5.423325 6.338570 38 C 5.398299 6.394664 5.164103 6.623799 7.558027 39 C 5.310756 6.282959 4.776448 7.336281 8.380449 40 C 4.987050 5.618496 4.015345 7.012779 8.139490 41 C 4.744797 5.014314 3.651517 5.890963 7.020514 42 H 4.912129 4.816889 3.511550 5.945842 7.103790 43 H 5.327882 5.888061 4.163071 7.815170 8.978068 44 H 5.857192 6.981934 5.408055 8.326632 9.363730 45 H 5.999196 7.161606 6.010517 7.185210 8.021310 46 H 5.645849 6.320833 5.586932 5.102318 5.860929 16 17 18 19 20 16 O 0.000000 17 C 1.436067 0.000000 18 H 2.021316 1.090223 0.000000 19 H 2.087023 1.093116 1.796458 0.000000 20 H 2.087080 1.092975 1.795222 1.779899 0.000000 21 H 3.912429 4.849145 5.778134 5.088761 4.756685 22 C 4.353489 5.316655 6.229434 5.199651 5.581866 23 C 5.290713 6.018980 7.027194 5.778697 6.117103 24 C 6.256977 6.864118 7.859448 6.431260 7.041694 25 C 6.429370 7.077360 7.977337 6.554923 7.454211 26 C 5.678234 6.484478 7.278857 6.041758 7.016859 27 C 4.598353 5.589195 6.378391 5.349674 6.094569 28 H 4.275827 5.400982 6.047263 5.267989 6.035207 29 H 6.163658 6.956534 7.644396 6.465283 7.610686 30 H 7.362655 7.920707 8.800388 7.303271 8.319398 31 H 7.092058 7.577249 8.607796 7.102692 7.650244 32 H 5.519148 6.167247 7.214072 6.020117 6.072618 33 H 5.841307 7.031944 7.843618 7.278930 7.104080 34 H 6.164762 7.552584 8.098263 8.004900 7.788742 35 H 4.634609 6.010651 6.292289 6.694998 6.307850 36 C 5.185374 6.602501 6.854977 7.038449 7.181049 37 C 5.783607 7.163483 7.495872 7.404713 7.819691 38 C 6.848612 8.175212 8.401401 8.364375 8.924069 39 C 7.347505 8.651976 8.717304 8.945912 9.424522 40 C 6.892078 8.199910 8.178799 8.651377 8.908898 41 C 5.834439 7.191337 7.245560 7.727052 7.801927 42 H 5.765724 7.073781 7.046857 7.741438 7.600829 43 H 7.561683 8.812121 8.676377 9.320657 9.521585 44 H 8.289688 9.550248 9.564097 9.802156 10.367583 45 H 7.491238 8.771298 9.047692 8.841277 9.547278 46 H 5.685545 7.035765 7.511661 7.171766 7.644535 21 22 23 24 25 21 H 0.000000 22 C 2.121715 0.000000 23 C 2.573146 1.399309 0.000000 24 C 3.962382 2.429972 1.395169 0.000000 25 C 4.771567 2.812671 2.418670 1.395853 0.000000 26 C 4.542922 2.429352 2.783292 2.411406 1.395796 27 C 3.399935 1.400296 2.408032 2.785862 2.420383 28 H 3.767505 2.155949 3.395001 3.872382 3.401888 29 H 5.502505 3.410115 3.870356 3.399044 2.156905 30 H 5.836311 3.899452 3.404664 2.158178 1.086783 31 H 4.632982 3.410546 2.152217 1.086992 2.157253 32 H 2.315721 2.153062 1.087530 2.153065 3.402175 33 H 2.514242 2.807617 3.301345 4.405751 5.003736 34 H 4.127074 4.415516 5.381806 6.428729 6.664069 35 H 4.328547 5.009671 6.225946 7.406603 7.582214 36 C 5.117242 4.884188 6.228174 7.119276 6.911564 37 C 5.434267 4.651894 5.946042 6.603943 6.182687 38 C 6.801415 5.848328 7.105473 7.598684 6.982541 39 C 7.737975 7.011038 8.322811 8.896170 8.305344 40 C 7.524020 7.170852 8.530940 9.288880 8.863796 41 C 6.313286 6.231577 7.590318 8.492404 8.246536 42 H 6.449690 6.698997 8.039772 9.054266 8.930803 43 H 8.445430 8.199276 9.568570 10.350434 9.926392 44 H 8.782697 7.948032 9.235014 9.714766 9.022967 45 H 7.272254 6.044708 7.199262 7.499970 6.736848 46 H 4.820372 3.780801 5.003170 5.589966 5.174483 26 27 28 29 30 26 C 0.000000 27 C 1.395641 0.000000 28 H 2.151593 1.086600 0.000000 29 H 1.087107 2.151962 2.471206 0.000000 30 H 2.158318 3.406151 4.299531 2.488788 0.000000 31 H 3.399169 3.872816 4.959322 4.301328 2.489098 32 H 3.870721 3.394303 4.294776 4.957753 4.300468 33 H 4.695280 3.674452 3.937998 5.531778 5.992807 34 H 5.916150 4.754392 4.431281 6.444799 7.634591 35 H 6.623757 5.270784 4.638116 7.070358 8.616747 36 C 5.731720 4.578783 3.694420 5.888125 7.826488 37 C 4.950323 4.031389 3.138332 4.942477 6.991421 38 C 5.697321 5.021260 4.097853 5.438662 7.656801 39 C 6.990564 6.245596 5.255835 6.711050 8.993663 40 C 7.565532 6.614117 5.606466 7.435237 9.659253 41 C 7.018415 5.896013 4.946839 7.078767 9.138990 42 H 7.749097 6.536229 5.629811 7.896302 9.873183 43 H 8.616398 7.660861 6.638878 8.460302 10.717954 44 H 7.700524 7.086687 6.104696 7.299812 9.628682 45 H 5.483183 5.064397 4.239520 5.073880 7.283719 46 H 4.002708 3.131068 2.388552 4.084162 5.986975 31 32 33 34 35 31 H 0.000000 32 H 2.474070 0.000000 33 H 5.089381 3.293398 0.000000 34 H 7.268017 5.563114 2.426531 0.000000 35 H 8.341253 6.407291 4.098927 2.551405 0.000000 36 C 8.153193 6.738640 4.475350 2.818349 2.121697 37 C 7.649157 6.625817 4.520457 3.211636 3.398529 38 C 8.641487 7.864801 5.807660 4.385661 4.538698 39 C 9.951884 9.031767 6.840533 5.087808 4.765473 40 C 10.348504 9.119963 6.813295 4.848169 3.957898 41 C 9.533458 8.073784 5.752921 3.816093 2.569806 42 H 10.073012 8.410355 6.090069 4.119307 2.315628 43 H 11.412262 10.131898 7.791041 5.726582 4.628509 44 H 10.763863 9.989230 7.833395 6.086439 5.829620 45 H 8.512035 8.041281 6.171696 5.019522 5.498551 46 H 6.621287 5.731698 3.807006 3.055840 3.763856 36 37 38 39 40 36 C 0.000000 37 C 1.400778 0.000000 38 C 2.428676 1.395092 0.000000 39 C 2.811592 2.420400 1.396339 0.000000 40 C 2.430668 2.787616 2.412503 1.395474 0.000000 41 C 1.400616 2.410734 2.785058 2.419047 1.396162 42 H 2.154388 3.396662 3.872395 3.402911 2.154672 43 H 3.411523 3.874552 3.400227 2.157175 1.086973 44 H 3.898363 3.405699 2.158224 1.086774 2.157580 45 H 3.409693 2.151523 1.086964 2.157080 3.399542 46 H 2.154180 1.086359 2.153470 3.403386 3.873899 41 42 43 44 45 41 C 0.000000 42 H 1.087339 0.000000 43 H 2.152956 2.476094 0.000000 44 H 3.405023 4.301414 2.488750 0.000000 45 H 3.871994 4.959332 4.301638 2.488062 0.000000 46 H 3.395941 4.294833 4.960808 4.301075 2.474702 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.304379 -0.404570 1.514645 2 6 0 0.366267 -1.340661 2.227035 3 6 0 -0.961372 -1.257952 2.154598 4 6 0 -1.705397 -0.221017 1.349381 5 6 0 -0.776879 0.824617 0.754152 6 6 0 0.565125 0.705198 0.771685 7 6 0 1.524992 1.700317 0.173959 8 8 0 2.240084 2.419166 0.839728 9 8 0 1.590140 1.587059 -1.162798 10 6 0 2.552329 2.441099 -1.802636 11 1 0 2.482408 2.212239 -2.866200 12 1 0 2.312380 3.491550 -1.617410 13 1 0 3.557753 2.231315 -1.428671 14 6 0 -1.506705 2.022819 0.234101 15 8 0 -2.713733 2.148264 0.308257 16 8 0 -0.704027 2.983676 -0.271005 17 6 0 -1.374256 4.171841 -0.719720 18 1 0 -0.584123 4.837141 -1.068505 19 1 0 -2.068040 3.936373 -1.530966 20 1 0 -1.929750 4.631247 0.101844 21 1 0 -2.404051 0.302312 2.015326 22 6 0 -2.569070 -0.910941 0.282565 23 6 0 -3.929488 -1.134463 0.522074 24 6 0 -4.716321 -1.815565 -0.407167 25 6 0 -4.152679 -2.277874 -1.597539 26 6 0 -2.798421 -2.052610 -1.849509 27 6 0 -2.012343 -1.377389 -0.914644 28 1 0 -0.961500 -1.198071 -1.125055 29 1 0 -2.350928 -2.401430 -2.776805 30 1 0 -4.765023 -2.804065 -2.325038 31 1 0 -5.771906 -1.977112 -0.204202 32 1 0 -4.378457 -0.762253 1.440012 33 1 0 -1.582011 -1.977471 2.684843 34 1 0 0.836427 -2.124230 2.817779 35 1 0 1.913432 0.122110 2.266701 36 6 0 2.297995 -1.150791 0.613391 37 6 0 1.874180 -2.193238 -0.220792 38 6 0 2.783405 -2.859782 -1.042566 39 6 0 4.131184 -2.494744 -1.041377 40 6 0 4.563680 -1.460237 -0.210660 41 6 0 3.652707 -0.795152 0.612176 42 1 0 3.994254 0.011184 1.256747 43 1 0 5.612015 -1.173372 -0.196083 44 1 0 4.839622 -3.016648 -1.679193 45 1 0 2.438512 -3.668658 -1.681517 46 1 0 0.829407 -2.490899 -0.215975 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2742529 0.1785166 0.1338692 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2327.0362222695 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.47D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133847/Gau-95070.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000019 -0.000056 0.000399 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.26195160 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037303 0.000027046 0.000013908 2 6 -0.000043924 -0.000017024 -0.000002438 3 6 0.000022661 -0.000000885 -0.000026709 4 6 -0.000009931 0.000001056 0.000003636 5 6 0.000030228 0.000024108 -0.000028485 6 6 0.000133914 -0.000043698 0.000002698 7 6 -0.000160067 0.000143257 0.000014411 8 8 -0.000002399 0.000003450 -0.000026073 9 8 -0.000004650 -0.000042336 -0.000019907 10 6 -0.000021770 -0.000029779 -0.000033451 11 1 0.000002502 0.000002621 -0.000002318 12 1 0.000007465 0.000006943 0.000004142 13 1 -0.000000115 0.000008579 0.000005381 14 6 -0.000053447 -0.000029217 -0.000013600 15 8 0.000041485 0.000052915 0.000026329 16 8 0.000036758 -0.000052453 0.000072941 17 6 0.000018954 0.000009458 0.000011818 18 1 0.000004097 -0.000002287 -0.000005867 19 1 -0.000001260 0.000001585 -0.000006565 20 1 -0.000006267 -0.000001900 -0.000005078 21 1 -0.000020308 -0.000013198 0.000022821 22 6 0.000033314 -0.000060306 0.000064527 23 6 0.000009911 -0.000014342 -0.000024707 24 6 0.000012716 0.000014168 0.000008872 25 6 0.000024255 0.000006052 0.000017110 26 6 -0.000021707 0.000006513 -0.000030416 27 6 -0.000040367 0.000010513 -0.000023373 28 1 0.000002898 0.000000539 0.000001816 29 1 -0.000001406 0.000002230 0.000001816 30 1 -0.000001458 0.000002144 0.000000819 31 1 -0.000000760 -0.000000202 0.000000593 32 1 -0.000005061 0.000005611 -0.000003039 33 1 0.000001018 0.000008458 0.000002561 34 1 0.000010640 0.000002822 0.000007384 35 1 -0.000003426 -0.000028372 -0.000009174 36 6 -0.000044110 -0.000040547 -0.000037439 37 6 0.000026935 0.000015891 0.000022918 38 6 0.000004786 0.000018414 0.000027425 39 6 -0.000013829 0.000007604 -0.000027218 40 6 -0.000000704 0.000024184 -0.000018051 41 6 0.000002057 -0.000032644 0.000007114 42 1 0.000011271 0.000006462 -0.000005276 43 1 -0.000007231 -0.000003463 0.000005772 44 1 -0.000005842 -0.000001609 0.000004039 45 1 0.000007481 0.000002218 -0.000008718 46 1 -0.000012610 -0.000000576 0.000007053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160067 RMS 0.000030444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000306641 RMS 0.000040735 Search for a local minimum. Step number 22 out of a maximum of 248 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 14 15 16 17 18 19 20 21 22 DE= -2.69D-06 DEPred=-8.80D-07 R= 3.06D+00 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 2.6657D+00 1.0875D-01 Trust test= 3.06D+00 RLast= 3.62D-02 DXMaxT set to 1.59D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 -1 1 0 -1 ITU= 1 0 Eigenvalues --- 0.00077 0.00377 0.00553 0.00992 0.01004 Eigenvalues --- 0.01167 0.01473 0.01505 0.01529 0.01678 Eigenvalues --- 0.01808 0.01903 0.01950 0.02157 0.02173 Eigenvalues --- 0.02205 0.02661 0.02803 0.02810 0.02825 Eigenvalues --- 0.02832 0.02841 0.02848 0.02851 0.02859 Eigenvalues --- 0.02861 0.02862 0.02864 0.02865 0.02866 Eigenvalues --- 0.02869 0.02887 0.02964 0.04849 0.05500 Eigenvalues --- 0.06083 0.06318 0.06585 0.06708 0.06788 Eigenvalues --- 0.07239 0.10307 0.10339 0.10756 0.10760 Eigenvalues --- 0.15292 0.15855 0.15969 0.15993 0.15998 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16009 0.16013 Eigenvalues --- 0.16036 0.16050 0.16136 0.16366 0.17631 Eigenvalues --- 0.20632 0.20752 0.21400 0.21942 0.21999 Eigenvalues --- 0.22005 0.22028 0.23367 0.23528 0.23761 Eigenvalues --- 0.23897 0.24328 0.24920 0.25021 0.25417 Eigenvalues --- 0.26107 0.26879 0.28073 0.28419 0.29799 Eigenvalues --- 0.30175 0.31283 0.31815 0.31900 0.31917 Eigenvalues --- 0.31937 0.31941 0.31955 0.32033 0.32056 Eigenvalues --- 0.32295 0.32853 0.33177 0.33208 0.33235 Eigenvalues --- 0.33246 0.33252 0.33255 0.33268 0.33313 Eigenvalues --- 0.33323 0.33611 0.33954 0.35774 0.38580 Eigenvalues --- 0.43297 0.44643 0.49182 0.50242 0.50389 Eigenvalues --- 0.50423 0.50558 0.50662 0.51116 0.53716 Eigenvalues --- 0.55837 0.55857 0.56483 0.56662 0.56755 Eigenvalues --- 0.56773 0.56880 0.57642 0.58919 0.82180 Eigenvalues --- 0.96533 0.99643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.73487130D-06. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.35698 -0.95485 -0.61876 0.21663 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01154303 RMS(Int)= 0.00009092 Iteration 2 RMS(Cart)= 0.00010713 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84328 -0.00002 0.00011 -0.00008 0.00003 2.84331 R2 2.88458 0.00002 -0.00057 0.00019 -0.00038 2.88420 R3 2.08207 0.00003 -0.00005 0.00001 -0.00004 2.08202 R4 2.90082 0.00002 -0.00010 0.00012 0.00003 2.90085 R5 2.51746 -0.00001 0.00001 -0.00000 0.00000 2.51747 R6 2.05625 -0.00001 -0.00008 0.00003 -0.00005 2.05620 R7 2.85166 -0.00003 0.00031 -0.00005 0.00026 2.85192 R8 2.05630 0.00000 -0.00005 0.00002 -0.00002 2.05627 R9 2.87201 0.00003 0.00002 0.00004 0.00006 2.87206 R10 2.07481 0.00001 0.00008 -0.00001 0.00007 2.07488 R11 2.90307 -0.00001 0.00015 -0.00002 0.00013 2.90320 R12 2.54626 0.00012 0.00006 0.00001 0.00007 2.54632 R13 2.82752 0.00001 0.00079 -0.00026 0.00053 2.82805 R14 2.84646 0.00005 0.00067 -0.00022 0.00045 2.84691 R15 2.29222 0.00001 0.00005 -0.00004 0.00001 2.29223 R16 2.53814 -0.00002 -0.00016 0.00011 -0.00004 2.53810 R17 2.71528 0.00003 0.00019 -0.00003 0.00016 2.71544 R18 2.06009 0.00000 -0.00007 0.00003 -0.00004 2.06005 R19 2.06606 -0.00000 -0.00003 0.00003 -0.00000 2.06606 R20 2.06555 -0.00000 -0.00013 0.00004 -0.00009 2.06546 R21 2.29751 0.00004 -0.00024 0.00008 -0.00016 2.29735 R22 2.55125 -0.00006 0.00032 -0.00011 0.00021 2.55146 R23 2.71377 0.00001 -0.00010 0.00003 -0.00007 2.71370 R24 2.06022 0.00001 -0.00005 0.00003 -0.00002 2.06020 R25 2.06569 -0.00000 0.00003 0.00002 0.00005 2.06574 R26 2.06542 -0.00000 -0.00010 0.00002 -0.00008 2.06534 R27 2.64431 -0.00001 0.00017 -0.00007 0.00010 2.64441 R28 2.64618 0.00003 -0.00011 0.00002 -0.00009 2.64608 R29 2.63649 0.00003 -0.00004 -0.00002 -0.00005 2.63644 R30 2.05513 -0.00001 0.00005 -0.00000 0.00005 2.05518 R31 2.63778 0.00001 0.00008 -0.00003 0.00005 2.63783 R32 2.05412 0.00000 -0.00003 0.00002 -0.00001 2.05411 R33 2.63767 0.00003 -0.00001 -0.00002 -0.00003 2.63764 R34 2.05372 0.00000 -0.00003 0.00001 -0.00001 2.05371 R35 2.63738 0.00000 0.00007 -0.00001 0.00006 2.63744 R36 2.05433 0.00000 -0.00003 0.00002 -0.00001 2.05432 R37 2.05338 -0.00000 0.00002 -0.00004 -0.00003 2.05335 R38 2.64709 0.00004 0.00007 0.00000 0.00008 2.64716 R39 2.64678 0.00000 0.00004 -0.00004 0.00000 2.64678 R40 2.63634 0.00002 -0.00002 -0.00000 -0.00002 2.63632 R41 2.05292 -0.00000 0.00002 -0.00003 -0.00001 2.05291 R42 2.63870 0.00003 0.00009 -0.00003 0.00007 2.63877 R43 2.05406 0.00000 -0.00004 0.00002 -0.00001 2.05405 R44 2.63706 0.00001 0.00003 -0.00004 -0.00000 2.63706 R45 2.05371 0.00000 -0.00002 0.00001 -0.00000 2.05370 R46 2.63836 0.00004 0.00005 0.00000 0.00005 2.63841 R47 2.05408 0.00000 -0.00004 0.00002 -0.00002 2.05406 R48 2.05477 -0.00001 -0.00003 -0.00003 -0.00005 2.05472 A1 1.96147 0.00005 -0.00011 0.00009 -0.00002 1.96145 A2 1.89535 0.00000 0.00020 0.00002 0.00023 1.89557 A3 1.95964 -0.00003 -0.00020 -0.00001 -0.00021 1.95943 A4 1.82596 -0.00002 -0.00024 0.00001 -0.00023 1.82573 A5 1.96182 -0.00001 0.00006 0.00002 0.00008 1.96191 A6 1.84972 0.00001 0.00032 -0.00015 0.00017 1.84989 A7 2.16156 -0.00002 -0.00016 -0.00004 -0.00020 2.16136 A8 2.02158 0.00002 0.00011 0.00006 0.00017 2.02175 A9 2.09999 -0.00000 0.00004 -0.00002 0.00003 2.10002 A10 2.16886 0.00001 0.00015 -0.00005 0.00010 2.16895 A11 2.09540 -0.00001 -0.00009 0.00006 -0.00003 2.09537 A12 2.01880 -0.00001 -0.00008 -0.00000 -0.00008 2.01872 A13 1.96116 0.00004 -0.00036 0.00009 -0.00028 1.96088 A14 1.89402 -0.00002 0.00015 -0.00024 -0.00009 1.89392 A15 1.91680 0.00001 -0.00146 0.00041 -0.00105 1.91575 A16 1.87379 0.00000 0.00038 -0.00004 0.00034 1.87413 A17 1.96112 -0.00004 0.00125 -0.00015 0.00109 1.96221 A18 1.85201 0.00002 0.00010 -0.00010 -0.00001 1.85200 A19 2.14411 -0.00004 -0.00021 -0.00006 -0.00027 2.14383 A20 1.97043 -0.00020 0.00020 -0.00013 0.00006 1.97049 A21 2.16676 0.00024 0.00016 0.00018 0.00035 2.16710 A22 2.15689 -0.00003 0.00034 -0.00012 0.00022 2.15712 A23 1.94425 -0.00027 0.00018 -0.00022 -0.00005 1.94420 A24 2.17848 0.00031 -0.00044 0.00039 -0.00005 2.17843 A25 2.15242 -0.00003 0.00005 0.00017 0.00023 2.15265 A26 1.94996 0.00012 -0.00029 0.00017 -0.00012 1.94984 A27 2.17443 -0.00009 0.00031 -0.00034 -0.00002 2.17441 A28 2.01037 -0.00003 -0.00016 -0.00008 -0.00024 2.01013 A29 1.84077 -0.00000 -0.00006 -0.00002 -0.00008 1.84069 A30 1.92695 -0.00000 -0.00015 -0.00003 -0.00018 1.92677 A31 1.92787 -0.00000 -0.00006 0.00007 0.00001 1.92789 A32 1.93148 -0.00000 -0.00003 -0.00003 -0.00006 1.93142 A33 1.93103 -0.00000 0.00028 -0.00005 0.00022 1.93125 A34 1.90532 0.00001 0.00002 0.00006 0.00007 1.90539 A35 2.14799 -0.00007 0.00063 -0.00014 0.00049 2.14848 A36 1.99322 0.00012 -0.00094 0.00026 -0.00068 1.99254 A37 2.14082 -0.00005 0.00024 -0.00013 0.00011 2.14093 A38 2.01338 -0.00001 -0.00010 0.00007 -0.00003 2.01335 A39 1.84068 0.00000 -0.00008 0.00002 -0.00006 1.84062 A40 1.92824 0.00000 0.00011 0.00003 0.00014 1.92838 A41 1.92847 -0.00000 0.00004 -0.00005 -0.00001 1.92846 A42 1.93265 -0.00001 -0.00008 -0.00001 -0.00009 1.93256 A43 1.93085 -0.00001 0.00009 -0.00002 0.00007 1.93092 A44 1.90267 0.00001 -0.00007 0.00002 -0.00005 1.90263 A45 2.09376 0.00007 -0.00068 0.00014 -0.00054 2.09322 A46 2.11741 -0.00008 0.00068 -0.00012 0.00056 2.11797 A47 2.07106 0.00001 -0.00004 -0.00001 -0.00005 2.07101 A48 2.10863 -0.00000 0.00005 0.00001 0.00006 2.10869 A49 2.08422 -0.00000 0.00009 -0.00004 0.00005 2.08427 A50 2.09028 0.00001 -0.00014 0.00003 -0.00011 2.09017 A51 2.09665 0.00000 -0.00002 0.00001 -0.00001 2.09665 A52 2.08962 -0.00000 0.00001 -0.00000 0.00000 2.08963 A53 2.09687 0.00000 0.00001 -0.00001 0.00000 2.09687 A54 2.08550 -0.00000 -0.00005 -0.00001 -0.00007 2.08543 A55 2.09868 0.00000 0.00004 -0.00001 0.00004 2.09871 A56 2.09899 -0.00000 0.00001 0.00002 0.00003 2.09902 A57 2.09860 -0.00001 0.00007 0.00000 0.00008 2.09867 A58 2.09623 0.00000 -0.00002 -0.00000 -0.00002 2.09621 A59 2.08836 0.00000 -0.00006 -0.00000 -0.00006 2.08830 A60 2.10590 0.00000 -0.00001 -0.00000 -0.00001 2.10589 A61 2.08872 0.00000 -0.00001 0.00005 0.00005 2.08877 A62 2.08844 -0.00000 0.00001 -0.00005 -0.00004 2.08840 A63 2.11246 -0.00004 -0.00023 0.00001 -0.00022 2.11224 A64 2.09803 0.00003 0.00021 -0.00001 0.00020 2.09824 A65 2.07269 0.00000 0.00002 -0.00000 0.00002 2.07271 A66 2.10500 0.00000 -0.00001 0.00001 -0.00000 2.10500 A67 2.08546 0.00000 0.00009 -0.00002 0.00008 2.08554 A68 2.09265 -0.00000 -0.00008 0.00001 -0.00007 2.09257 A69 2.09863 -0.00000 -0.00001 -0.00000 -0.00001 2.09862 A70 2.08864 0.00000 0.00001 -0.00000 0.00001 2.08865 A71 2.09591 0.00000 -0.00000 0.00000 -0.00000 2.09591 A72 2.08686 -0.00000 0.00004 -0.00002 0.00001 2.08687 A73 2.09805 0.00000 -0.00003 0.00002 -0.00001 2.09803 A74 2.09827 0.00000 -0.00001 0.00001 0.00000 2.09827 A75 2.09643 0.00001 -0.00004 0.00004 0.00001 2.09644 A76 2.09733 -0.00000 -0.00000 -0.00000 -0.00000 2.09733 A77 2.08940 -0.00001 0.00004 -0.00004 -0.00000 2.08940 A78 2.10674 -0.00001 0.00000 -0.00002 -0.00002 2.10672 A79 2.08472 0.00000 -0.00011 0.00004 -0.00007 2.08466 A80 2.09171 0.00001 0.00010 -0.00002 0.00008 2.09179 D1 0.06414 0.00001 0.00054 0.00092 0.00146 0.06560 D2 -3.08881 -0.00000 0.00017 0.00071 0.00087 -3.08793 D3 2.07564 0.00001 0.00031 0.00099 0.00131 2.07694 D4 -1.07731 -0.00000 -0.00006 0.00078 0.00072 -1.07659 D5 -2.16801 0.00001 0.00071 0.00082 0.00154 -2.16647 D6 0.96223 -0.00001 0.00034 0.00061 0.00095 0.96318 D7 -0.00499 0.00001 -0.00033 -0.00070 -0.00102 -0.00601 D8 3.04980 0.00003 0.00064 -0.00013 0.00051 3.05030 D9 -2.05811 -0.00001 -0.00037 -0.00077 -0.00114 -2.05925 D10 0.99668 0.00001 0.00060 -0.00021 0.00039 0.99707 D11 2.22601 -0.00000 -0.00064 -0.00061 -0.00126 2.22475 D12 -1.00239 0.00002 0.00033 -0.00005 0.00028 -1.00211 D13 0.77735 0.00000 0.00392 -0.00204 0.00188 0.77924 D14 -2.36549 0.00000 0.00371 -0.00191 0.00180 -2.36368 D15 -1.45461 -0.00003 0.00418 -0.00217 0.00201 -1.45260 D16 1.68573 -0.00003 0.00398 -0.00204 0.00194 1.68767 D17 2.84402 0.00000 0.00425 -0.00211 0.00215 2.84617 D18 -0.29882 -0.00000 0.00404 -0.00198 0.00207 -0.29675 D19 0.00260 -0.00002 0.00090 -0.00044 0.00045 0.00305 D20 3.12643 -0.00002 -0.00040 -0.00019 -0.00059 3.12584 D21 -3.12716 -0.00000 0.00129 -0.00022 0.00107 -3.12609 D22 -0.00332 -0.00000 -0.00001 0.00003 0.00002 -0.00330 D23 -0.11622 0.00000 -0.00231 -0.00031 -0.00262 -0.11884 D24 -2.18551 -0.00000 -0.00266 -0.00016 -0.00282 -2.18833 D25 2.08032 -0.00002 -0.00206 -0.00013 -0.00219 2.07812 D26 3.04243 0.00001 -0.00106 -0.00055 -0.00162 3.04081 D27 0.97314 -0.00000 -0.00141 -0.00041 -0.00182 0.97132 D28 -1.04422 -0.00001 -0.00082 -0.00038 -0.00119 -1.04541 D29 0.17300 0.00001 0.00246 0.00053 0.00298 0.17598 D30 -2.90500 0.00001 0.00001 0.00070 0.00071 -2.90429 D31 2.25415 -0.00000 0.00267 0.00026 0.00293 2.25708 D32 -0.82385 -0.00000 0.00022 0.00043 0.00066 -0.82319 D33 -1.99926 -0.00000 0.00371 0.00003 0.00374 -1.99552 D34 1.20593 -0.00000 0.00126 0.00020 0.00147 1.20739 D35 1.70477 0.00000 -0.01005 0.00108 -0.00897 1.69581 D36 -1.38938 -0.00000 -0.00879 0.00086 -0.00793 -1.39731 D37 -2.38186 0.00003 -0.01072 0.00140 -0.00932 -2.39117 D38 0.80717 0.00002 -0.00946 0.00117 -0.00828 0.79889 D39 -0.33904 0.00002 -0.00953 0.00121 -0.00832 -0.34736 D40 2.84999 0.00001 -0.00827 0.00098 -0.00729 2.84270 D41 -0.11884 -0.00001 -0.00130 0.00001 -0.00129 -0.12013 D42 3.12124 -0.00000 -0.00243 -0.00060 -0.00303 3.11821 D43 2.95195 -0.00003 0.00142 -0.00020 0.00123 2.95318 D44 -0.09116 -0.00002 0.00029 -0.00080 -0.00052 -0.09167 D45 0.02327 -0.00006 -0.01804 -0.00072 -0.01875 0.00452 D46 3.11447 -0.00006 -0.01958 -0.00085 -0.02044 3.09403 D47 -3.05376 -0.00005 -0.02050 -0.00053 -0.02104 -3.07480 D48 0.03744 -0.00004 -0.02205 -0.00067 -0.02272 0.01472 D49 -1.14374 0.00000 0.00690 0.00162 0.00852 -1.13522 D50 1.88167 0.00000 0.00754 0.00171 0.00925 1.89092 D51 1.90976 0.00000 0.00793 0.00216 0.01009 1.91985 D52 -1.34801 0.00000 0.00857 0.00225 0.01082 -1.33719 D53 -3.07137 0.00000 -0.00122 0.00031 -0.00091 -3.07228 D54 -0.04771 0.00001 -0.00058 0.00044 -0.00014 -0.04785 D55 3.12805 0.00000 -0.00388 0.00026 -0.00361 3.12444 D56 -1.06807 -0.00001 -0.00403 0.00020 -0.00383 -1.07189 D57 1.04102 0.00001 -0.00414 0.00030 -0.00384 1.03718 D58 -3.09263 -0.00001 -0.00192 -0.00025 -0.00217 -3.09479 D59 -0.00120 -0.00001 -0.00345 -0.00038 -0.00383 -0.00503 D60 3.11925 -0.00000 -0.00509 0.00036 -0.00474 3.11451 D61 -1.07484 -0.00000 -0.00518 0.00037 -0.00481 -1.07964 D62 1.03218 0.00001 -0.00517 0.00039 -0.00478 1.02740 D63 -3.08826 -0.00000 0.00104 -0.00013 0.00090 -3.08735 D64 0.06471 -0.00000 0.00112 -0.00023 0.00089 0.06560 D65 0.00715 -0.00000 -0.00017 0.00008 -0.00009 0.00706 D66 -3.12307 -0.00000 -0.00009 -0.00001 -0.00010 -3.12317 D67 3.09381 0.00000 -0.00104 0.00014 -0.00090 3.09291 D68 -0.06485 0.00000 -0.00126 0.00014 -0.00112 -0.06598 D69 -0.00095 -0.00000 0.00022 -0.00008 0.00013 -0.00082 D70 3.12358 -0.00000 -0.00000 -0.00008 -0.00009 3.12349 D71 -0.00645 0.00000 0.00008 -0.00005 0.00003 -0.00642 D72 -3.13880 -0.00000 0.00001 -0.00001 0.00000 -3.13880 D73 3.12373 0.00000 -0.00000 0.00004 0.00004 3.12377 D74 -0.00862 0.00000 -0.00007 0.00009 0.00002 -0.00861 D75 -0.00057 0.00000 -0.00003 0.00002 -0.00001 -0.00058 D76 -3.13597 -0.00000 -0.00007 0.00004 -0.00003 -3.13601 D77 3.13175 0.00000 0.00004 -0.00003 0.00001 3.13176 D78 -0.00366 -0.00000 -0.00000 -0.00001 -0.00001 -0.00366 D79 0.00672 -0.00000 0.00008 -0.00002 0.00006 0.00678 D80 -3.13319 -0.00000 0.00011 -0.00000 0.00011 -3.13308 D81 -3.14106 0.00000 0.00012 -0.00004 0.00008 -3.14098 D82 0.00221 0.00000 0.00016 -0.00002 0.00013 0.00235 D83 -0.00599 0.00000 -0.00018 0.00006 -0.00012 -0.00611 D84 -3.13051 0.00000 0.00005 0.00005 0.00010 -3.13041 D85 3.13394 0.00000 -0.00021 0.00004 -0.00017 3.13376 D86 0.00941 0.00000 0.00001 0.00004 0.00005 0.00946 D87 3.13447 -0.00000 0.00022 -0.00003 0.00019 3.13466 D88 -0.02050 -0.00001 0.00027 -0.00010 0.00017 -0.02033 D89 -0.00590 -0.00000 0.00043 -0.00016 0.00027 -0.00563 D90 3.12232 -0.00000 0.00048 -0.00023 0.00025 3.12258 D91 -3.13328 0.00000 -0.00025 0.00000 -0.00025 -3.13353 D92 0.00321 -0.00000 -0.00065 -0.00005 -0.00070 0.00251 D93 0.00709 -0.00000 -0.00046 0.00013 -0.00033 0.00677 D94 -3.13960 -0.00001 -0.00085 0.00008 -0.00077 -3.14038 D95 0.00131 0.00000 -0.00010 0.00007 -0.00003 0.00128 D96 3.13818 0.00000 -0.00015 0.00015 -0.00000 3.13818 D97 -3.12686 0.00000 -0.00015 0.00014 -0.00001 -3.12687 D98 0.01001 0.00001 -0.00020 0.00022 0.00002 0.01003 D99 0.00220 -0.00000 -0.00021 0.00005 -0.00017 0.00203 D100 3.13787 -0.00000 0.00001 -0.00008 -0.00008 3.13779 D101 -3.13466 -0.00000 -0.00016 -0.00003 -0.00019 -3.13485 D102 0.00101 -0.00001 0.00006 -0.00016 -0.00010 0.00091 D103 -0.00101 -0.00000 0.00018 -0.00008 0.00011 -0.00090 D104 3.13305 -0.00000 0.00055 -0.00023 0.00032 3.13337 D105 -3.13668 0.00000 -0.00003 0.00006 0.00002 -3.13666 D106 -0.00262 -0.00000 0.00033 -0.00010 0.00023 -0.00239 D107 -0.00370 0.00000 0.00015 -0.00001 0.00014 -0.00356 D108 -3.14017 0.00001 0.00055 0.00004 0.00059 -3.13958 D109 -3.13779 0.00000 -0.00021 0.00014 -0.00007 -3.13786 D110 0.00892 0.00001 0.00019 0.00019 0.00038 0.00931 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.080451 0.001800 NO RMS Displacement 0.011541 0.001200 NO Predicted change in Energy=-1.866757D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010681 -0.002860 0.166071 2 6 0 0.042889 0.077719 1.668180 3 6 0 1.164417 0.078405 2.387133 4 6 0 2.551711 0.002662 1.797827 5 6 0 2.529941 -0.241289 0.297860 6 6 0 1.402162 -0.175996 -0.436640 7 6 0 1.333660 -0.381023 -1.927567 8 8 0 0.819307 -1.350493 -2.444220 9 8 0 1.776974 0.694988 -2.598090 10 6 0 1.661196 0.614465 -4.028103 11 1 0 2.044241 1.563098 -4.404608 12 1 0 2.253637 -0.220414 -4.411927 13 1 0 0.616777 0.477437 -4.319737 14 6 0 3.865879 -0.638904 -0.246932 15 8 0 4.857380 -0.756566 0.446624 16 8 0 3.863163 -0.918395 -1.567857 17 6 0 5.119100 -1.360946 -2.105396 18 1 0 4.928514 -1.564673 -3.159311 19 1 0 5.878816 -0.583033 -1.992936 20 1 0 5.457080 -2.265385 -1.593282 21 1 0 3.081114 -0.841122 2.259693 22 6 0 3.345979 1.262386 2.175277 23 6 0 4.220191 1.235449 3.267633 24 6 0 4.901778 2.385675 3.666178 25 6 0 4.723575 3.582349 2.969978 26 6 0 3.860088 3.617490 1.873916 27 6 0 3.174037 2.466904 1.482268 28 1 0 2.512212 2.502451 0.621225 29 1 0 3.719901 4.542108 1.319644 30 1 0 5.257511 4.478229 3.275578 31 1 0 5.578646 2.344008 4.515682 32 1 0 4.376227 0.302375 3.804103 33 1 0 1.116534 0.153881 3.471589 34 1 0 -0.925014 0.149335 2.160095 35 1 0 -0.533867 -0.915193 -0.125464 36 6 0 -0.757977 1.167609 -0.462885 37 6 0 -0.560918 2.481863 -0.019944 38 6 0 -1.258068 3.540109 -0.603334 39 6 0 -2.164441 3.299747 -1.638021 40 6 0 -2.370449 1.993413 -2.083433 41 6 0 -1.672934 0.935301 -1.497590 42 1 0 -1.835400 -0.080648 -1.849294 43 1 0 -3.079344 1.794318 -2.883006 44 1 0 -2.709849 4.124117 -2.089702 45 1 0 -1.095758 4.553589 -0.245574 46 1 0 0.132672 2.673628 0.793887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504614 0.000000 3 C 2.504162 1.332186 0.000000 4 C 3.019850 2.513291 1.509173 0.000000 5 C 2.533947 2.857441 2.516330 1.519831 0.000000 6 C 1.526255 2.518384 2.845159 2.519171 1.347457 7 C 2.505314 3.847848 4.342390 3.938201 2.530443 8 O 3.046901 4.422041 5.050031 4.777783 3.416959 9 O 3.353709 4.646411 5.060419 4.517037 3.135299 10 C 4.549328 5.945978 6.456733 5.925267 4.494552 11 H 5.242012 6.564336 7.007578 6.415816 5.060131 12 H 5.102572 6.476418 6.892235 6.220905 4.717932 13 H 4.551979 6.028622 6.741012 6.433815 5.049651 14 C 3.929080 4.335488 3.840667 2.513898 1.496538 15 O 4.912970 5.036621 4.254495 2.778181 2.388433 16 O 4.322768 5.104769 4.890683 3.727745 2.390994 17 C 5.753251 6.486720 6.155815 4.866833 3.705808 18 H 6.138607 7.061972 6.901533 5.716550 4.410956 19 H 6.279564 6.920867 6.469008 5.077652 4.071793 20 H 6.154478 6.740974 6.305870 5.008475 4.030077 21 H 3.809658 3.228772 2.129671 1.097980 2.124236 22 C 4.094139 3.545559 2.491165 1.536305 2.540010 23 C 5.373367 4.620437 3.384049 2.542423 3.722532 24 C 6.471374 5.738245 4.574639 3.833054 4.885910 25 C 6.551870 5.990487 5.028413 4.347998 5.154847 26 C 5.553522 5.209925 4.478298 3.845077 4.375319 27 C 4.223616 3.942951 3.249966 2.561124 3.025226 28 H 3.569511 3.615660 3.288005 2.763131 2.762786 29 H 5.978777 5.794192 5.253063 4.711677 5.033978 30 H 7.568251 7.010029 6.074636 5.434685 6.211303 31 H 7.445075 6.624873 5.398990 4.693716 5.811056 32 H 5.690909 4.836368 3.517625 2.728338 3.999760 33 H 3.489116 2.100190 1.088134 2.209995 3.496632 34 H 2.207900 1.088093 2.102927 3.498624 3.944265 35 H 1.101760 2.129714 3.191324 3.749973 3.165481 36 C 1.535063 2.524021 3.606184 4.173962 3.657066 37 C 2.556399 2.999043 3.814107 4.374836 4.131582 38 C 3.841138 4.340554 5.176362 5.726563 5.427719 39 C 4.346621 5.117102 6.136791 6.702083 6.190622 40 C 3.836033 4.854759 6.012362 6.576848 5.888826 41 C 2.546070 3.701567 4.886298 5.438494 4.719340 42 H 2.734184 3.990698 5.193410 5.705714 4.867472 43 H 4.698402 5.779996 6.980561 7.538503 6.762078 44 H 5.433391 6.170299 7.170759 7.731966 7.225831 45 H 4.706898 4.999238 5.662756 6.179842 6.035881 46 H 2.751840 2.740656 3.215294 3.740816 3.806532 6 7 8 9 10 6 C 0.000000 7 C 1.506517 0.000000 8 O 2.397820 1.212997 0.000000 9 O 2.360289 1.343103 2.263801 0.000000 10 C 3.686535 2.347451 2.660550 1.436951 0.000000 11 H 4.379667 3.228043 3.719220 2.022017 1.090130 12 H 4.065697 2.654090 2.684447 2.086905 1.093312 13 H 4.015252 2.640710 2.626769 2.087452 1.092995 14 C 2.513995 3.050110 3.823092 3.416245 4.552891 15 O 3.613274 4.265492 5.001576 4.567952 5.667319 16 O 2.808440 2.610851 3.196839 2.831354 3.640210 17 C 4.243169 3.914259 4.313134 3.954670 4.422234 18 H 4.666532 3.980100 4.176459 3.918321 4.022290 19 H 4.756907 4.550112 5.137245 4.338738 4.833656 20 H 4.705925 4.545895 4.803130 4.828729 5.350760 21 H 3.245225 4.560530 5.244237 5.259132 6.608425 22 C 3.559420 4.856290 5.878006 5.056555 6.460667 23 C 4.863651 6.159152 7.132907 6.377155 7.756407 24 C 5.970141 7.188607 8.243936 7.201658 8.534666 25 C 6.063166 7.154425 8.299987 6.929841 8.195099 26 C 5.076475 6.068131 7.250758 5.734040 6.977616 27 C 3.715732 4.808810 5.961089 4.662702 6.007030 28 H 3.086319 4.024891 5.206540 3.764504 5.089693 29 H 5.542287 6.362055 7.569865 5.824426 6.947161 30 H 7.092678 8.129062 9.294501 7.805576 9.011433 31 H 6.951181 8.182980 9.205480 8.232723 9.556882 32 H 5.201711 6.525051 7.377343 6.920862 8.295315 33 H 3.932512 5.429931 6.111324 6.129435 7.533537 34 H 3.502088 4.700200 5.147024 5.498982 6.722993 35 H 2.095579 2.649636 2.719778 3.747872 4.731675 36 C 2.544044 2.986386 3.571323 3.347903 4.343863 37 C 3.330395 3.927412 4.740157 3.912225 4.948768 38 C 4.573188 4.883229 5.623374 4.613594 5.367545 39 C 5.122964 5.086120 5.583677 4.820919 5.249641 40 C 4.653048 4.402574 4.635344 4.376288 4.683737 41 C 3.437559 3.310166 3.511727 3.629149 4.197958 42 H 3.533623 3.184226 3.002318 3.769822 4.178107 43 H 5.472728 5.011944 5.028107 4.987338 5.017571 44 H 6.175129 6.055786 6.523188 5.670007 5.931365 45 H 5.352109 5.751657 6.584808 5.354971 6.117598 46 H 3.353529 4.263751 5.210600 4.257259 5.461513 11 12 13 14 15 11 H 0.000000 12 H 1.795778 0.000000 13 H 1.795415 1.781798 0.000000 14 C 5.045141 4.485715 5.328285 0.000000 15 O 6.068694 5.538272 6.497975 1.215705 0.000000 16 O 4.184906 3.341629 4.478863 1.350172 2.252285 17 C 4.826093 3.851204 5.343582 2.354951 2.635636 18 H 4.433142 3.245157 4.909977 3.235458 3.696060 19 H 5.012585 4.373206 5.850440 2.665252 2.650452 20 H 5.848787 4.731671 6.195576 2.643864 2.607180 21 H 7.160188 6.751334 7.148459 2.634372 2.539585 22 C 6.714152 6.839822 7.088716 3.122867 3.057572 23 C 7.981566 8.059933 8.433704 3.998863 3.511727 24 C 8.601148 8.891577 9.261612 5.053078 4.499020 25 C 8.101897 8.663379 8.924473 5.376163 5.021096 26 C 6.851109 7.538038 7.664225 4.755515 4.707878 27 C 6.062063 6.542962 6.645361 3.621439 3.781132 28 H 5.134236 5.728305 5.666257 3.529054 4.018891 29 H 6.667038 7.594896 7.612723 5.414643 5.489259 30 H 8.820904 9.497275 9.758666 6.366300 5.963738 31 H 9.626703 9.865807 10.303828 5.874847 5.166335 32 H 8.626153 8.501873 8.953262 4.190149 3.553243 33 H 8.054875 7.973890 7.814039 4.691994 4.896250 34 H 7.342379 7.309721 6.668808 5.419203 6.098584 35 H 5.576705 5.160103 4.566763 4.410085 5.423836 36 C 4.852424 5.156681 4.152301 4.968920 6.005155 37 C 5.182302 5.874823 4.888038 5.421000 6.329539 38 C 5.409575 6.401484 5.167849 6.621631 7.547352 39 C 5.327565 6.293291 4.784581 7.335725 8.372896 40 C 5.006247 5.630727 4.027749 7.013815 8.136650 41 C 4.760491 5.024639 3.662913 5.892429 7.020498 42 H 4.927793 4.827717 3.525298 5.948428 7.107841 43 H 5.349753 5.902325 4.178479 7.817006 8.976917 44 H 5.875285 6.993131 5.416436 8.326006 9.355051 45 H 6.008343 7.167150 6.012204 7.181909 8.007292 46 H 5.649046 6.322537 5.586302 5.098334 5.848905 16 17 18 19 20 16 O 0.000000 17 C 1.436028 0.000000 18 H 2.021231 1.090213 0.000000 19 H 2.087107 1.093144 1.796419 0.000000 20 H 2.087008 1.092932 1.795223 1.779857 0.000000 21 H 3.907392 4.845369 5.770790 5.096921 4.745435 22 C 4.362836 5.324471 6.241355 5.214867 5.577092 23 C 5.305514 6.034794 7.046135 5.807883 6.116717 24 C 6.276203 6.884437 7.886271 6.464782 7.042914 25 C 6.448950 7.095916 8.006374 6.581452 7.453681 26 C 5.693861 6.496526 7.302720 6.055758 7.012849 27 C 4.608514 5.595269 6.393439 5.356770 6.088173 28 H 4.280109 5.399644 6.055779 5.261946 6.025657 29 H 6.178614 6.966685 7.669065 6.473111 7.605582 30 H 7.384214 7.941662 8.833612 7.332096 8.319973 31 H 7.113058 7.601088 8.637475 7.142813 7.653804 32 H 5.532763 6.183904 7.230493 6.053709 6.073994 33 H 5.838644 7.029793 7.839225 7.285836 7.095499 34 H 6.161519 7.550277 8.093065 8.004757 7.787801 35 H 4.627567 6.006235 6.282010 6.687322 6.314186 36 C 5.189153 6.605412 6.860923 7.032270 7.189588 37 C 5.790533 7.167907 7.507592 7.399761 7.824836 38 C 6.858248 8.181980 8.418172 8.358613 8.931795 39 C 7.357285 8.659703 8.734238 8.938452 9.437175 40 C 6.899446 8.206433 8.190992 8.642721 8.924562 41 C 5.838621 7.195408 7.251917 7.718785 7.816051 42 H 5.766684 7.076003 7.047624 7.731892 7.617013 43 H 7.568807 8.819005 8.688208 9.310889 9.540184 44 H 8.300827 9.559216 9.583892 9.794478 10.381277 45 H 7.502128 8.778673 9.067240 8.836449 9.552716 46 H 5.691838 7.039040 7.522703 7.168709 7.644720 21 22 23 24 25 21 H 0.000000 22 C 2.121798 0.000000 23 C 2.574022 1.399362 0.000000 24 C 3.962984 2.430036 1.395142 0.000000 25 C 4.771717 2.812748 2.418664 1.395879 0.000000 26 C 4.542559 2.429329 2.783207 2.411366 1.395778 27 C 3.399421 1.400246 2.407997 2.785884 2.420448 28 H 3.766657 2.155923 3.394990 3.872389 3.401904 29 H 5.501901 3.410059 3.870264 3.399009 2.156874 30 H 5.836457 3.899521 3.404662 2.158216 1.086775 31 H 4.633811 3.410602 2.152192 1.086988 2.157274 32 H 2.317349 2.153162 1.087555 2.152991 3.402153 33 H 2.513623 2.807068 3.293034 4.398504 5.001675 34 H 4.127952 4.413671 5.373957 6.420359 6.659434 35 H 4.331576 5.008838 6.224101 7.403953 7.579600 36 C 5.117231 4.879686 6.221215 7.110954 6.903835 37 C 5.431701 4.644347 5.934704 6.590735 6.170621 38 C 6.798574 5.840029 7.092754 7.583215 6.967811 39 C 7.736589 7.004056 8.312057 8.882651 8.292061 40 C 7.524418 7.165790 8.523200 9.278856 8.853635 41 C 6.314573 6.227875 7.584614 8.484982 8.239015 42 H 6.452457 6.696835 8.036494 9.049461 8.925418 43 H 8.446547 8.194752 9.561690 10.341172 9.916655 44 H 8.781008 7.940567 9.223389 9.699959 9.008312 45 H 7.268117 6.035027 7.184148 7.481449 6.719205 46 H 4.816157 3.771629 4.989548 5.574706 5.161157 26 27 28 29 30 26 C 0.000000 27 C 1.395672 0.000000 28 H 2.151584 1.086586 0.000000 29 H 1.087101 2.151949 2.471134 0.000000 30 H 2.158314 3.406208 4.299530 2.488776 0.000000 31 H 3.399135 3.872834 4.959325 4.301306 2.489153 32 H 3.870660 3.394314 4.294834 4.957685 4.300438 33 H 4.698535 3.679782 3.948198 5.537592 5.990501 34 H 5.916688 4.757394 4.440698 6.448104 7.629367 35 H 6.621901 5.269908 4.638580 7.068593 8.613718 36 C 5.726175 4.575208 3.694758 5.883540 7.818082 37 C 4.941826 4.025761 3.139371 4.936042 6.978542 38 C 5.686675 5.014485 4.097718 5.429734 7.640601 39 C 6.980659 6.239325 5.254613 6.701993 8.978732 40 C 7.557633 6.609065 5.604879 7.427593 9.647750 41 C 7.012526 5.892240 4.945785 7.073085 9.130528 42 H 7.744488 6.533283 5.628285 7.891350 9.866968 43 H 8.608600 7.655898 6.636761 8.452358 10.706759 44 H 7.689669 7.079932 6.103184 7.289722 9.611995 45 H 5.470734 5.056761 4.239806 5.063655 7.264173 46 H 3.993866 3.125141 2.391929 4.078707 5.973220 31 32 33 34 35 31 H 0.000000 32 H 2.473949 0.000000 33 H 5.079097 3.279972 0.000000 34 H 7.256926 5.552417 2.426511 0.000000 35 H 8.338191 6.405700 4.099455 2.551470 0.000000 36 C 8.143883 6.731706 4.474541 2.818653 2.121825 37 C 7.634471 6.614295 4.519308 3.213382 3.398802 38 C 8.624130 7.851987 5.806054 4.386891 4.539002 39 C 9.936643 9.021158 6.838814 5.087923 4.765744 40 C 10.337279 9.112646 6.811842 4.847415 3.958113 41 C 9.525193 8.068513 5.751912 3.815205 2.569928 42 H 10.067768 8.407848 6.089393 4.117875 2.315608 43 H 11.401909 10.125654 7.789564 5.725380 4.628709 44 H 10.747048 9.977732 7.831471 6.086485 5.829903 45 H 8.491140 8.025915 6.170005 5.021339 5.498883 46 H 6.604471 5.717692 3.806205 3.058967 3.764188 36 37 38 39 40 36 C 0.000000 37 C 1.400819 0.000000 38 C 2.428698 1.395079 0.000000 39 C 2.811601 2.420412 1.396375 0.000000 40 C 2.430678 2.787647 2.412541 1.395472 0.000000 41 C 1.400617 2.410783 2.785110 2.419071 1.396188 42 H 2.154325 3.396659 3.872417 3.402937 2.154722 43 H 3.411525 3.874573 3.400256 2.157164 1.086964 44 H 3.898369 3.405702 2.158246 1.086772 2.157576 45 H 3.409718 2.151513 1.086957 2.157106 3.399568 46 H 2.154257 1.086352 2.153409 3.403370 3.873922 41 42 43 44 45 41 C 0.000000 42 H 1.087310 0.000000 43 H 2.152970 2.476178 0.000000 44 H 3.405046 4.301454 2.488739 0.000000 45 H 3.872038 4.959348 4.301655 2.488081 0.000000 46 H 3.396006 4.294851 4.960824 4.301038 2.474625 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303627 -0.402815 1.515211 2 6 0 0.364124 -1.335682 2.230023 3 6 0 -0.963370 -1.251106 2.157049 4 6 0 -1.705788 -0.215501 1.348384 5 6 0 -0.775658 0.828761 0.753185 6 6 0 0.566169 0.707008 0.770963 7 6 0 1.527838 1.698801 0.170020 8 8 0 2.251646 2.411368 0.833127 9 8 0 1.582508 1.590240 -1.167572 10 6 0 2.544476 2.441908 -1.811082 11 1 0 2.468275 2.214832 -2.874574 12 1 0 2.308886 3.492867 -1.623158 13 1 0 3.550984 2.228220 -1.442415 14 6 0 -1.503973 2.026939 0.230162 15 8 0 -2.712665 2.145309 0.284868 16 8 0 -0.697842 2.996785 -0.252038 17 6 0 -1.367018 4.183719 -0.705432 18 1 0 -0.574323 4.858594 -1.029073 19 1 0 -2.039411 3.950582 -1.535191 20 1 0 -1.945621 4.630739 0.106906 21 1 0 -2.405825 0.308957 2.012049 22 6 0 -2.567448 -0.908811 0.282036 23 6 0 -3.925789 -1.141473 0.524921 24 6 0 -4.710708 -1.826581 -0.402952 25 6 0 -4.147306 -2.283891 -1.595396 26 6 0 -2.795234 -2.049534 -1.850686 27 6 0 -2.010966 -1.370338 -0.917135 28 1 0 -0.961922 -1.183922 -1.130269 29 1 0 -2.347989 -2.394287 -2.779614 30 1 0 -4.758163 -2.813233 -2.321848 31 1 0 -5.764663 -1.995202 -0.197309 32 1 0 -4.374770 -0.773285 1.444501 33 1 0 -1.585215 -1.968567 2.688645 34 1 0 0.832945 -2.118700 2.822507 35 1 0 1.914370 0.124163 2.265652 36 6 0 2.294771 -1.152996 0.614501 37 6 0 1.867174 -2.194542 -0.218947 38 6 0 2.773993 -2.865024 -1.040154 39 6 0 4.123126 -2.504883 -1.039168 40 6 0 4.559319 -1.471190 -0.209375 41 6 0 3.650718 -0.802090 0.612872 42 1 0 3.994961 0.003950 1.256331 43 1 0 5.608633 -1.187946 -0.195188 44 1 0 4.829696 -3.029906 -1.676493 45 1 0 2.426192 -3.673110 -1.678518 46 1 0 0.821343 -2.488437 -0.214011 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2736170 0.1788712 0.1339113 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2327.0960741106 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.47D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133847/Gau-95070.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000143 -0.000101 0.000384 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.26195395 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002016 0.000021414 0.000052407 2 6 0.000005524 -0.000022013 -0.000026486 3 6 0.000007249 -0.000005044 -0.000026728 4 6 -0.000050398 0.000033166 0.000018641 5 6 0.000158638 0.000037338 -0.000043675 6 6 0.000155343 -0.000097099 -0.000153965 7 6 -0.000107685 0.000042336 0.000198834 8 8 -0.000008933 0.000040610 0.000003157 9 8 -0.000002968 -0.000000414 -0.000082366 10 6 0.000005441 -0.000013572 0.000001502 11 1 0.000004910 0.000014636 -0.000017722 12 1 0.000004360 -0.000002852 -0.000000927 13 1 -0.000010590 0.000011432 -0.000000225 14 6 -0.000265799 -0.000001604 -0.000020193 15 8 0.000070509 0.000037566 0.000046080 16 8 0.000046338 -0.000028910 0.000088306 17 6 0.000011855 0.000012559 -0.000016770 18 1 0.000007093 -0.000001136 -0.000018844 19 1 0.000002775 0.000005339 0.000003689 20 1 -0.000006687 -0.000011710 0.000001991 21 1 -0.000011070 -0.000007997 0.000021901 22 6 0.000068764 -0.000079449 0.000065013 23 6 0.000006997 -0.000007798 -0.000043394 24 6 0.000002916 0.000021309 -0.000000783 25 6 0.000012905 -0.000005456 0.000014881 26 6 -0.000017796 -0.000004293 -0.000019221 27 6 -0.000045229 0.000013039 -0.000033882 28 1 -0.000005843 0.000005267 0.000004042 29 1 -0.000002939 0.000005430 -0.000001371 30 1 0.000003549 0.000003241 0.000000762 31 1 0.000003119 -0.000001124 0.000003112 32 1 -0.000009409 0.000003548 -0.000000452 33 1 0.000003513 0.000000105 0.000011351 34 1 -0.000005208 -0.000010120 0.000010864 35 1 -0.000022880 -0.000016583 -0.000008906 36 6 -0.000025360 -0.000012343 -0.000049933 37 6 0.000009272 0.000019605 0.000032036 38 6 -0.000011573 0.000006836 0.000005565 39 6 -0.000003409 0.000002220 -0.000014507 40 6 0.000015938 0.000028329 -0.000007075 41 6 0.000024450 -0.000033474 -0.000003768 42 1 -0.000003006 0.000002728 -0.000000486 43 1 -0.000012202 -0.000006738 0.000003951 44 1 -0.000005453 0.000000646 0.000000789 45 1 0.000007138 0.000005883 -0.000005124 46 1 -0.000006174 -0.000004857 0.000007926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265799 RMS 0.000045202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000239909 RMS 0.000034208 Search for a local minimum. Step number 23 out of a maximum of 248 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 14 15 16 17 18 19 20 21 22 23 DE= -2.35D-06 DEPred=-1.87D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 5.27D-02 DXNew= 2.6657D+00 1.5821D-01 Trust test= 1.26D+00 RLast= 5.27D-02 DXMaxT set to 1.59D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 -1 1 0 ITU= -1 1 0 Eigenvalues --- 0.00067 0.00315 0.00563 0.00995 0.01019 Eigenvalues --- 0.01147 0.01466 0.01504 0.01538 0.01678 Eigenvalues --- 0.01807 0.01903 0.01951 0.02153 0.02173 Eigenvalues --- 0.02194 0.02662 0.02807 0.02813 0.02826 Eigenvalues --- 0.02831 0.02840 0.02848 0.02850 0.02859 Eigenvalues --- 0.02861 0.02862 0.02864 0.02865 0.02866 Eigenvalues --- 0.02869 0.02885 0.02978 0.04821 0.05499 Eigenvalues --- 0.06073 0.06297 0.06542 0.06710 0.06795 Eigenvalues --- 0.07218 0.10308 0.10329 0.10755 0.10763 Eigenvalues --- 0.15270 0.15859 0.15971 0.15990 0.15996 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16009 0.16018 Eigenvalues --- 0.16036 0.16051 0.16155 0.16352 0.17561 Eigenvalues --- 0.20628 0.20726 0.21223 0.21943 0.21997 Eigenvalues --- 0.22005 0.22010 0.23343 0.23499 0.23700 Eigenvalues --- 0.23858 0.24363 0.25017 0.25071 0.25283 Eigenvalues --- 0.26111 0.26623 0.28114 0.28344 0.29819 Eigenvalues --- 0.30171 0.31348 0.31853 0.31910 0.31929 Eigenvalues --- 0.31933 0.31946 0.31958 0.32036 0.32078 Eigenvalues --- 0.32358 0.32872 0.33178 0.33208 0.33235 Eigenvalues --- 0.33246 0.33252 0.33255 0.33268 0.33312 Eigenvalues --- 0.33334 0.33615 0.33967 0.35730 0.39685 Eigenvalues --- 0.43163 0.44455 0.47816 0.50267 0.50386 Eigenvalues --- 0.50430 0.50542 0.50661 0.51408 0.53761 Eigenvalues --- 0.55849 0.55967 0.56483 0.56674 0.56755 Eigenvalues --- 0.56802 0.56860 0.57704 0.60191 0.67049 Eigenvalues --- 0.96570 0.99196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.71969799D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.25479 -2.00000 0.03170 0.71352 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00761673 RMS(Int)= 0.00003870 Iteration 2 RMS(Cart)= 0.00004594 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84331 -0.00002 -0.00004 -0.00002 -0.00006 2.84325 R2 2.88420 0.00003 0.00006 -0.00001 0.00005 2.88426 R3 2.08202 0.00003 0.00005 -0.00002 0.00003 2.08205 R4 2.90085 0.00003 0.00018 0.00004 0.00022 2.90107 R5 2.51747 -0.00001 0.00001 -0.00000 0.00001 2.51747 R6 2.05620 0.00001 -0.00003 0.00000 -0.00003 2.05617 R7 2.85192 -0.00002 0.00002 0.00005 0.00006 2.85199 R8 2.05627 0.00001 0.00001 -0.00002 -0.00001 2.05627 R9 2.87206 0.00001 0.00020 0.00000 0.00020 2.87227 R10 2.07488 0.00001 0.00004 0.00003 0.00007 2.07495 R11 2.90320 -0.00003 0.00002 -0.00002 -0.00000 2.90319 R12 2.54632 0.00003 0.00007 0.00001 0.00008 2.54641 R13 2.82805 -0.00015 0.00015 -0.00033 -0.00018 2.82787 R14 2.84691 -0.00011 0.00020 -0.00030 -0.00010 2.84680 R15 2.29223 -0.00003 0.00002 0.00004 0.00006 2.29229 R16 2.53810 0.00006 0.00000 0.00010 0.00011 2.53820 R17 2.71544 0.00002 0.00011 -0.00003 0.00009 2.71553 R18 2.06005 0.00002 0.00000 0.00001 0.00001 2.06005 R19 2.06606 0.00000 -0.00000 -0.00002 -0.00002 2.06604 R20 2.06546 0.00001 -0.00003 -0.00003 -0.00006 2.06540 R21 2.29735 0.00008 0.00001 0.00005 0.00006 2.29741 R22 2.55146 -0.00005 -0.00007 0.00008 0.00001 2.55146 R23 2.71370 0.00002 -0.00001 -0.00005 -0.00006 2.71364 R24 2.06020 0.00002 0.00002 -0.00001 0.00001 2.06021 R25 2.06574 0.00001 0.00002 -0.00001 0.00001 2.06576 R26 2.06534 0.00001 -0.00003 -0.00001 -0.00004 2.06530 R27 2.64441 -0.00003 -0.00002 -0.00000 -0.00002 2.64439 R28 2.64608 0.00003 0.00003 0.00005 0.00008 2.64616 R29 2.63644 0.00002 0.00003 0.00004 0.00006 2.63650 R30 2.05518 -0.00000 -0.00001 -0.00000 -0.00001 2.05517 R31 2.63783 0.00000 0.00003 0.00002 0.00004 2.63787 R32 2.05411 0.00000 0.00000 -0.00001 -0.00001 2.05410 R33 2.63764 0.00003 0.00005 0.00004 0.00009 2.63773 R34 2.05371 0.00000 0.00000 -0.00001 -0.00001 2.05369 R35 2.63744 -0.00001 0.00001 0.00001 0.00003 2.63747 R36 2.05432 0.00001 0.00000 -0.00002 -0.00001 2.05431 R37 2.05335 0.00000 -0.00005 0.00000 -0.00005 2.05331 R38 2.64716 0.00003 0.00010 0.00004 0.00015 2.64731 R39 2.64678 -0.00001 -0.00001 0.00006 0.00005 2.64683 R40 2.63632 0.00002 0.00002 0.00004 0.00006 2.63638 R41 2.05291 0.00000 -0.00004 -0.00001 -0.00005 2.05286 R42 2.63877 0.00001 0.00006 0.00001 0.00008 2.63884 R43 2.05405 0.00001 0.00000 -0.00002 -0.00001 2.05404 R44 2.63706 0.00000 0.00000 0.00003 0.00003 2.63709 R45 2.05370 0.00000 0.00000 -0.00001 -0.00001 2.05369 R46 2.63841 0.00002 0.00008 0.00003 0.00010 2.63851 R47 2.05406 0.00001 0.00000 -0.00001 -0.00001 2.05405 R48 2.05472 -0.00000 -0.00006 -0.00001 -0.00007 2.05465 A1 1.96145 0.00003 0.00012 -0.00013 -0.00000 1.96145 A2 1.89557 -0.00000 0.00012 -0.00008 0.00004 1.89561 A3 1.95943 0.00001 -0.00023 0.00027 0.00004 1.95948 A4 1.82573 -0.00001 -0.00026 0.00000 -0.00026 1.82547 A5 1.96191 -0.00003 0.00023 -0.00008 0.00015 1.96205 A6 1.84989 0.00000 -0.00000 0.00000 0.00000 1.84990 A7 2.16136 -0.00001 -0.00018 0.00008 -0.00010 2.16126 A8 2.02175 0.00001 0.00020 -0.00006 0.00014 2.02189 A9 2.10002 -0.00000 -0.00003 -0.00002 -0.00004 2.09997 A10 2.16895 -0.00001 0.00010 -0.00002 0.00009 2.16904 A11 2.09537 0.00001 -0.00001 0.00003 0.00002 2.09539 A12 2.01872 -0.00000 -0.00009 -0.00001 -0.00011 2.01861 A13 1.96088 0.00003 -0.00002 -0.00014 -0.00015 1.96073 A14 1.89392 -0.00002 -0.00035 0.00006 -0.00029 1.89363 A15 1.91575 0.00004 -0.00013 -0.00009 -0.00023 1.91553 A16 1.87413 0.00000 0.00016 0.00006 0.00022 1.87435 A17 1.96221 -0.00007 0.00024 0.00006 0.00030 1.96251 A18 1.85200 0.00002 0.00009 0.00006 0.00015 1.85215 A19 2.14383 -0.00002 -0.00020 0.00001 -0.00019 2.14365 A20 1.97049 -0.00011 -0.00020 0.00030 0.00010 1.97059 A21 2.16710 0.00013 0.00044 -0.00029 0.00014 2.16724 A22 2.15712 -0.00003 -0.00001 0.00005 0.00004 2.15716 A23 1.94420 -0.00021 -0.00046 0.00008 -0.00038 1.94382 A24 2.17843 0.00024 0.00056 -0.00013 0.00043 2.17886 A25 2.15265 -0.00005 0.00029 -0.00021 0.00008 2.15273 A26 1.94984 0.00012 0.00018 0.00010 0.00028 1.95011 A27 2.17441 -0.00007 -0.00038 0.00011 -0.00027 2.17414 A28 2.01013 0.00002 -0.00024 0.00012 -0.00013 2.01000 A29 1.84069 0.00002 -0.00008 0.00007 -0.00001 1.84068 A30 1.92677 -0.00000 -0.00009 0.00008 -0.00001 1.92676 A31 1.92789 -0.00001 -0.00001 -0.00003 -0.00004 1.92785 A32 1.93142 -0.00001 -0.00006 -0.00000 -0.00006 1.93136 A33 1.93125 -0.00001 0.00006 -0.00004 0.00002 1.93128 A34 1.90539 0.00001 0.00016 -0.00007 0.00009 1.90548 A35 2.14848 -0.00006 0.00010 0.00023 0.00032 2.14881 A36 1.99254 0.00010 -0.00010 -0.00029 -0.00038 1.99216 A37 2.14093 -0.00004 -0.00004 0.00006 0.00002 2.14095 A38 2.01335 0.00003 -0.00003 0.00005 0.00002 2.01337 A39 1.84062 0.00002 -0.00003 0.00002 -0.00001 1.84061 A40 1.92838 -0.00000 0.00009 -0.00000 0.00009 1.92846 A41 1.92846 -0.00001 -0.00004 0.00001 -0.00003 1.92843 A42 1.93256 -0.00000 -0.00006 -0.00000 -0.00007 1.93249 A43 1.93092 -0.00000 -0.00002 0.00004 0.00001 1.93093 A44 1.90263 0.00001 0.00007 -0.00006 0.00001 1.90263 A45 2.09322 0.00009 0.00017 0.00000 0.00017 2.09339 A46 2.11797 -0.00010 -0.00016 -0.00004 -0.00021 2.11776 A47 2.07101 0.00002 -0.00001 0.00004 0.00003 2.07103 A48 2.10869 -0.00001 0.00001 -0.00002 -0.00001 2.10868 A49 2.08427 -0.00000 -0.00001 0.00002 0.00001 2.08429 A50 2.09017 0.00001 0.00000 -0.00000 -0.00000 2.09017 A51 2.09665 0.00000 0.00002 -0.00000 0.00002 2.09666 A52 2.08963 -0.00000 -0.00001 -0.00001 -0.00002 2.08961 A53 2.09687 0.00000 -0.00000 0.00001 0.00001 2.09688 A54 2.08543 0.00000 -0.00003 0.00001 -0.00002 2.08541 A55 2.09871 -0.00000 0.00002 -0.00001 0.00001 2.09872 A56 2.09902 0.00000 0.00001 0.00000 0.00002 2.09904 A57 2.09867 -0.00001 0.00000 0.00000 0.00001 2.09868 A58 2.09621 0.00000 -0.00001 0.00000 -0.00001 2.09620 A59 2.08830 0.00000 0.00001 -0.00001 -0.00000 2.08830 A60 2.10589 -0.00001 0.00001 -0.00003 -0.00002 2.10587 A61 2.08877 0.00001 0.00004 0.00002 0.00005 2.08883 A62 2.08840 0.00000 -0.00005 0.00001 -0.00004 2.08836 A63 2.11224 -0.00002 -0.00022 0.00010 -0.00012 2.11212 A64 2.09824 0.00001 0.00023 -0.00009 0.00014 2.09838 A65 2.07271 0.00001 -0.00001 -0.00001 -0.00002 2.07268 A66 2.10500 -0.00000 0.00004 -0.00000 0.00003 2.10503 A67 2.08554 -0.00000 0.00003 -0.00002 0.00001 2.08554 A68 2.09257 0.00001 -0.00007 0.00002 -0.00004 2.09253 A69 2.09862 -0.00000 -0.00003 0.00001 -0.00001 2.09860 A70 2.08865 0.00000 0.00002 -0.00001 0.00001 2.08866 A71 2.09591 0.00000 0.00000 0.00000 0.00001 2.09591 A72 2.08687 -0.00000 -0.00002 -0.00001 -0.00003 2.08684 A73 2.09803 0.00000 0.00002 0.00000 0.00002 2.09805 A74 2.09827 -0.00000 0.00000 0.00001 0.00001 2.09828 A75 2.09644 0.00001 0.00007 0.00001 0.00008 2.09652 A76 2.09733 -0.00000 -0.00001 0.00000 -0.00001 2.09732 A77 2.08940 -0.00001 -0.00006 -0.00002 -0.00007 2.08932 A78 2.10672 -0.00001 -0.00004 -0.00000 -0.00004 2.10668 A79 2.08466 0.00001 -0.00001 0.00002 0.00001 2.08467 A80 2.09179 0.00000 0.00005 -0.00002 0.00003 2.09182 D1 0.06560 0.00001 0.00079 0.00063 0.00141 0.06701 D2 -3.08793 -0.00000 0.00020 0.00088 0.00108 -3.08685 D3 2.07694 0.00002 0.00061 0.00051 0.00112 2.07806 D4 -1.07659 0.00000 0.00003 0.00076 0.00079 -1.07580 D5 -2.16647 0.00003 0.00056 0.00062 0.00118 -2.16529 D6 0.96318 0.00001 -0.00002 0.00087 0.00085 0.96403 D7 -0.00601 -0.00001 -0.00009 -0.00075 -0.00083 -0.00685 D8 3.05030 0.00001 0.00107 -0.00078 0.00029 3.05059 D9 -2.05925 -0.00001 -0.00014 -0.00059 -0.00073 -2.05998 D10 0.99707 0.00000 0.00101 -0.00062 0.00039 0.99746 D11 2.22475 0.00001 -0.00010 -0.00055 -0.00065 2.22410 D12 -1.00211 0.00002 0.00105 -0.00059 0.00047 -1.00165 D13 0.77924 -0.00001 -0.00127 -0.00112 -0.00238 0.77685 D14 -2.36368 -0.00001 -0.00125 -0.00130 -0.00255 -2.36623 D15 -1.45260 -0.00003 -0.00144 -0.00110 -0.00254 -1.45513 D16 1.68767 -0.00003 -0.00142 -0.00128 -0.00271 1.68496 D17 2.84617 -0.00000 -0.00124 -0.00106 -0.00230 2.84387 D18 -0.29675 -0.00001 -0.00122 -0.00125 -0.00247 -0.29922 D19 0.00305 -0.00001 -0.00049 0.00026 -0.00023 0.00282 D20 3.12584 -0.00002 -0.00056 0.00019 -0.00037 3.12547 D21 -3.12609 0.00000 0.00012 0.00000 0.00012 -3.12597 D22 -0.00330 -0.00001 0.00005 -0.00007 -0.00003 -0.00333 D23 -0.11884 0.00000 -0.00047 -0.00100 -0.00146 -0.12030 D24 -2.18833 -0.00001 -0.00042 -0.00103 -0.00145 -2.18978 D25 2.07812 -0.00004 -0.00026 -0.00109 -0.00135 2.07677 D26 3.04081 0.00001 -0.00040 -0.00093 -0.00132 3.03949 D27 0.97132 -0.00000 -0.00035 -0.00096 -0.00131 0.97001 D28 -1.04541 -0.00003 -0.00020 -0.00102 -0.00121 -1.04663 D29 0.17598 0.00001 0.00113 0.00086 0.00199 0.17797 D30 -2.90429 0.00001 0.00046 0.00054 0.00099 -2.90329 D31 2.25708 0.00000 0.00079 0.00090 0.00169 2.25876 D32 -0.82319 0.00001 0.00011 0.00057 0.00069 -0.82250 D33 -1.99552 -0.00001 0.00113 0.00105 0.00217 -1.99335 D34 1.20739 -0.00001 0.00046 0.00072 0.00118 1.20857 D35 1.69581 0.00002 0.00039 -0.00001 0.00038 1.69619 D36 -1.39731 0.00001 0.00042 0.00017 0.00059 -1.39672 D37 -2.39117 0.00003 0.00045 -0.00021 0.00024 -2.39094 D38 0.79889 0.00003 0.00048 -0.00003 0.00044 0.79933 D39 -0.34736 0.00001 0.00082 -0.00007 0.00076 -0.34661 D40 2.84270 0.00001 0.00085 0.00011 0.00096 2.84366 D41 -0.12013 -0.00000 -0.00088 -0.00002 -0.00090 -0.12102 D42 3.11821 0.00001 -0.00213 0.00001 -0.00212 3.11608 D43 2.95318 -0.00002 -0.00015 0.00036 0.00021 2.95339 D44 -0.09167 -0.00001 -0.00141 0.00039 -0.00102 -0.09269 D45 0.00452 -0.00005 -0.00931 -0.00429 -0.01360 -0.00908 D46 3.09403 -0.00002 -0.01016 -0.00425 -0.01440 3.07963 D47 -3.07480 -0.00003 -0.00997 -0.00463 -0.01460 -3.08939 D48 0.01472 -0.00001 -0.01081 -0.00459 -0.01540 -0.00068 D49 -1.13522 0.00002 0.00557 0.00183 0.00740 -1.12782 D50 1.89092 0.00001 0.00637 0.00179 0.00815 1.89907 D51 1.91985 0.00002 0.00671 0.00181 0.00852 1.92837 D52 -1.33719 0.00001 0.00750 0.00176 0.00927 -1.32793 D53 -3.07228 0.00001 -0.00021 -0.00027 -0.00049 -3.07277 D54 -0.04785 0.00000 0.00064 -0.00034 0.00030 -0.04755 D55 3.12444 0.00000 -0.00116 -0.00016 -0.00131 3.12312 D56 -1.07189 0.00001 -0.00132 -0.00008 -0.00139 -1.07329 D57 1.03718 0.00001 -0.00118 -0.00014 -0.00131 1.03587 D58 -3.09479 -0.00002 -0.00137 -0.00068 -0.00205 -3.09685 D59 -0.00503 0.00001 -0.00221 -0.00063 -0.00284 -0.00787 D60 3.11451 0.00001 -0.00145 -0.00006 -0.00151 3.11300 D61 -1.07964 0.00001 -0.00150 -0.00005 -0.00156 -1.08120 D62 1.02740 0.00001 -0.00139 -0.00012 -0.00151 1.02589 D63 -3.08735 -0.00000 0.00008 0.00008 0.00017 -3.08719 D64 0.06560 -0.00000 0.00002 0.00008 0.00010 0.06570 D65 0.00706 -0.00000 0.00005 -0.00009 -0.00004 0.00703 D66 -3.12317 -0.00000 -0.00001 -0.00010 -0.00011 -3.12328 D67 3.09291 0.00000 -0.00008 -0.00009 -0.00017 3.09273 D68 -0.06598 0.00001 -0.00023 -0.00006 -0.00029 -0.06626 D69 -0.00082 0.00000 -0.00006 0.00008 0.00003 -0.00079 D70 3.12349 0.00000 -0.00020 0.00012 -0.00009 3.12340 D71 -0.00642 0.00000 -0.00002 0.00004 0.00002 -0.00640 D72 -3.13880 0.00000 -0.00005 0.00004 -0.00001 -3.13881 D73 3.12377 0.00000 0.00004 0.00005 0.00009 3.12386 D74 -0.00861 0.00000 0.00002 0.00005 0.00007 -0.00854 D75 -0.00058 0.00000 0.00000 0.00001 0.00002 -0.00056 D76 -3.13601 0.00000 -0.00006 0.00003 -0.00003 -3.13604 D77 3.13176 0.00000 0.00002 0.00002 0.00004 3.13181 D78 -0.00366 0.00000 -0.00004 0.00003 -0.00001 -0.00367 D79 0.00678 -0.00000 -0.00001 -0.00002 -0.00003 0.00675 D80 -3.13308 -0.00000 0.00001 -0.00002 -0.00001 -3.13309 D81 -3.14098 -0.00000 0.00006 -0.00004 0.00002 -3.14096 D82 0.00235 -0.00000 0.00007 -0.00003 0.00004 0.00239 D83 -0.00611 0.00000 0.00003 -0.00003 0.00001 -0.00610 D84 -3.13041 -0.00000 0.00018 -0.00006 0.00012 -3.13029 D85 3.13376 0.00000 0.00002 -0.00003 -0.00001 3.13375 D86 0.00946 -0.00000 0.00017 -0.00007 0.00010 0.00956 D87 3.13466 -0.00001 0.00001 -0.00018 -0.00017 3.13449 D88 -0.02033 -0.00001 -0.00021 -0.00006 -0.00026 -0.02059 D89 -0.00563 -0.00000 -0.00001 -0.00000 -0.00001 -0.00563 D90 3.12258 -0.00000 -0.00022 0.00012 -0.00010 3.12248 D91 -3.13353 0.00001 -0.00011 0.00021 0.00011 -3.13342 D92 0.00251 0.00001 -0.00052 0.00037 -0.00016 0.00236 D93 0.00677 0.00000 -0.00009 0.00003 -0.00006 0.00671 D94 -3.14038 0.00000 -0.00051 0.00019 -0.00032 -3.14070 D95 0.00128 0.00000 0.00009 -0.00003 0.00006 0.00134 D96 3.13818 0.00000 0.00023 -0.00004 0.00019 3.13837 D97 -3.12687 0.00000 0.00031 -0.00015 0.00015 -3.12672 D98 0.01003 0.00001 0.00045 -0.00017 0.00028 0.01031 D99 0.00203 0.00000 -0.00008 0.00003 -0.00005 0.00198 D100 3.13779 -0.00000 -0.00021 0.00005 -0.00016 3.13763 D101 -3.13485 -0.00000 -0.00022 0.00004 -0.00018 -3.13503 D102 0.00091 -0.00001 -0.00035 0.00006 -0.00029 0.00062 D103 -0.00090 -0.00000 -0.00002 0.00001 -0.00001 -0.00091 D104 3.13337 -0.00001 -0.00010 -0.00005 -0.00015 3.13322 D105 -3.13666 0.00000 0.00011 -0.00001 0.00010 -3.13656 D106 -0.00239 -0.00000 0.00003 -0.00007 -0.00004 -0.00243 D107 -0.00356 -0.00000 0.00010 -0.00004 0.00006 -0.00349 D108 -3.13958 -0.00000 0.00052 -0.00019 0.00033 -3.13925 D109 -3.13786 0.00001 0.00018 0.00002 0.00020 -3.13766 D110 0.00931 0.00001 0.00060 -0.00013 0.00047 0.00977 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.054983 0.001800 NO RMS Displacement 0.007614 0.001200 NO Predicted change in Energy=-3.546810D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011359 -0.003670 0.165617 2 6 0 0.044079 0.074505 1.667812 3 6 0 1.165980 0.075522 2.386191 4 6 0 2.553143 0.002322 1.796172 5 6 0 2.530829 -0.241549 0.296092 6 6 0 1.402653 -0.175934 -0.437849 7 6 0 1.333093 -0.378131 -1.929058 8 8 0 0.811605 -1.342878 -2.447466 9 8 0 1.785559 0.695045 -2.598121 10 6 0 1.670075 0.616844 -4.028333 11 1 0 2.059735 1.563283 -4.403580 12 1 0 2.257160 -0.221541 -4.412711 13 1 0 0.624944 0.487183 -4.320670 14 6 0 3.866672 -0.638053 -0.249486 15 8 0 4.861945 -0.741797 0.440939 16 8 0 3.859375 -0.934303 -1.566740 17 6 0 5.115973 -1.373684 -2.105248 18 1 0 4.921190 -1.593769 -3.155103 19 1 0 5.869692 -0.587902 -2.008118 20 1 0 5.464515 -2.267945 -1.582498 21 1 0 3.084048 -0.840653 2.257879 22 6 0 3.345115 1.263482 2.173649 23 6 0 4.220202 1.238043 3.265326 24 6 0 4.899489 2.389670 3.663870 25 6 0 4.718034 3.586274 2.968344 26 6 0 3.853578 3.619931 1.872939 27 6 0 3.169854 2.467944 1.481291 28 1 0 2.507383 2.502381 0.620731 29 1 0 3.710849 4.544470 1.319196 30 1 0 5.250139 4.483230 3.273957 31 1 0 5.577077 2.349149 4.512846 32 1 0 4.378714 0.305115 3.801312 33 1 0 1.118589 0.149514 3.470768 34 1 0 -0.923616 0.144345 2.160354 35 1 0 -0.533085 -0.915659 -0.127240 36 6 0 -0.757764 1.167738 -0.461301 37 6 0 -0.562753 2.481009 -0.014310 38 6 0 -1.260019 3.540246 -0.595840 39 6 0 -2.164539 3.301899 -1.632668 40 6 0 -2.368489 1.996596 -2.082086 41 6 0 -1.670821 0.937450 -1.498170 42 1 0 -1.831477 -0.077581 -1.853220 43 1 0 -3.076012 1.799013 -2.883242 44 1 0 -2.710153 4.126966 -2.082811 45 1 0 -1.099175 4.552881 -0.235062 46 1 0 0.129227 2.671170 0.801231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504584 0.000000 3 C 2.504071 1.332190 0.000000 4 C 3.019837 2.513382 1.509206 0.000000 5 C 2.534036 2.857521 2.516319 1.519938 0.000000 6 C 1.526284 2.518382 2.845074 2.519177 1.347500 7 C 2.504968 3.847585 4.342247 3.938351 2.530716 8 O 3.043366 4.419682 5.049920 4.780271 3.419908 9 O 3.357712 4.649301 5.060737 4.514296 3.131950 10 C 4.552536 5.948450 6.457032 5.923032 4.492036 11 H 5.246784 6.568191 7.008083 6.412252 5.056310 12 H 5.104133 6.477509 6.892314 6.219964 4.716792 13 H 4.554579 6.030723 6.741229 6.431858 5.047568 14 C 3.929146 4.335434 3.840537 2.513992 1.496445 15 O 4.914144 5.038193 4.255840 2.778657 2.388583 16 O 4.321384 5.102597 4.888741 3.727289 2.390624 17 C 5.752464 6.485163 6.154322 4.866474 3.705555 18 H 6.136940 7.059027 6.898847 5.715792 4.410564 19 H 6.275867 6.920188 6.471089 5.081386 4.071529 20 H 6.157902 6.740379 6.302360 5.004559 4.030123 21 H 3.810448 3.229102 2.129513 1.098016 2.124519 22 C 4.092896 3.544908 2.490994 1.536304 2.540354 23 C 5.372561 4.620159 3.384170 2.542539 3.722838 24 C 6.469904 5.737529 4.574585 3.833153 4.886286 25 C 6.549486 5.989136 5.028057 4.348039 5.155290 26 C 5.550503 5.208109 4.477661 3.845012 4.375744 27 C 4.220896 3.941295 3.249313 2.561010 3.025624 28 H 3.566168 3.613700 3.287227 2.762979 2.763168 29 H 5.975161 5.792005 5.252269 4.711570 5.034399 30 H 7.565637 7.008539 6.074238 5.434718 6.211751 31 H 7.443882 6.624371 5.399057 4.693835 5.811398 32 H 5.690994 4.836740 3.518087 2.728548 4.000010 33 H 3.489046 2.100201 1.088130 2.209951 3.496558 34 H 2.207955 1.088076 2.102891 3.498665 3.944309 35 H 1.101775 2.129731 3.191645 3.750601 3.165628 36 C 1.535178 2.524130 3.605819 4.173306 3.657127 37 C 2.556483 2.998173 3.812779 4.373848 4.132665 38 C 3.841297 4.340064 5.175161 5.725280 5.428448 39 C 4.346855 5.117347 6.136211 6.700797 6.190527 40 C 3.836262 4.855580 6.012362 6.575749 5.887983 41 C 2.546296 3.702567 4.886575 5.437741 4.718398 42 H 2.734449 3.992306 5.194304 5.705203 4.865814 43 H 4.698623 5.781088 6.980819 7.537400 6.760823 44 H 5.433618 6.170527 7.170117 7.730555 7.225718 45 H 4.707015 4.998381 5.661152 6.178424 6.037020 46 H 2.751849 2.738774 3.213152 3.740058 3.808779 6 7 8 9 10 6 C 0.000000 7 C 1.506462 0.000000 8 O 2.397845 1.213027 0.000000 9 O 2.360508 1.343160 2.263717 0.000000 10 C 3.686677 2.347442 2.660192 1.436996 0.000000 11 H 4.379915 3.228058 3.718868 2.022051 1.090134 12 H 4.065931 2.654610 2.684998 2.086930 1.093301 13 H 4.015079 2.640085 2.625425 2.087441 1.092965 14 C 2.514046 3.050827 3.829012 3.409439 4.547471 15 O 3.613747 4.266373 5.010932 4.556814 5.657590 16 O 2.808024 2.612030 3.198673 2.831825 3.641227 17 C 4.243062 3.915654 4.318060 3.951484 4.419804 18 H 4.666244 3.981885 4.177605 3.921873 4.027294 19 H 4.752883 4.542134 5.132958 4.321366 4.813467 20 H 4.710144 4.556331 4.822187 4.831720 5.357415 21 H 3.245903 4.561821 5.249428 5.255966 6.606063 22 C 3.558791 4.855443 5.879327 5.052239 6.456661 23 C 4.863272 6.158656 7.135523 6.371997 7.751548 24 C 5.969445 7.187541 8.245674 7.195891 8.528892 25 C 6.062021 7.152543 8.299863 6.924171 8.189081 26 C 5.074974 6.065684 7.249067 5.729052 6.972175 27 C 3.714322 4.806695 5.959768 4.658438 6.002655 28 H 3.084541 4.022155 5.203414 3.761449 5.086268 29 H 5.540504 6.359000 7.566653 5.819810 6.941691 30 H 7.091435 8.126958 9.294019 7.799676 9.004955 31 H 6.950628 8.182150 9.207971 8.226635 9.550774 32 H 5.201810 6.525318 7.381556 6.915869 8.290792 33 H 3.932415 5.429782 6.111216 6.129752 7.533859 34 H 3.502108 4.699894 5.143426 5.503270 6.726836 35 H 2.095412 2.649171 2.715540 3.751764 4.735082 36 C 2.544288 2.985918 3.565244 3.355284 4.349896 37 C 3.331899 3.928762 4.736161 3.921775 4.957117 38 C 4.574360 4.884197 5.618278 4.623834 5.377149 39 C 5.123258 5.085656 5.576315 4.830223 5.258611 40 C 4.652410 4.400507 4.625862 4.383656 4.690585 41 C 3.436589 3.307554 3.501928 3.635273 4.203105 42 H 3.531649 3.179714 2.989981 3.772900 4.180215 43 H 5.471636 5.009054 5.017464 4.993486 5.023355 44 H 6.175436 6.055359 6.515746 5.679352 5.940741 45 H 5.353686 5.753297 6.580714 5.365504 6.127808 46 H 3.356030 4.266382 5.208864 4.266627 5.469841 11 12 13 14 15 11 H 0.000000 12 H 1.795733 0.000000 13 H 1.795408 1.781822 0.000000 14 C 5.036606 4.482907 5.324425 0.000000 15 O 6.052697 5.532946 6.491185 1.215737 0.000000 16 O 4.186204 3.342854 4.479542 1.350176 2.252328 17 C 4.821690 3.850276 5.342308 2.354944 2.635694 18 H 4.440000 3.249868 4.913923 3.235431 3.696063 19 H 4.988147 4.355075 5.831903 2.665969 2.652756 20 H 5.850585 4.741835 6.205623 2.643212 2.605094 21 H 7.155638 6.750097 7.147562 2.634469 2.544005 22 C 6.708355 6.838792 7.083653 3.124010 3.053555 23 C 7.974053 8.058299 8.428346 3.999828 3.508385 24 C 8.592489 8.889965 9.254408 5.054520 4.493861 25 C 8.093473 8.662293 8.915575 5.378120 5.014049 26 C 6.844148 7.537563 7.654997 4.757656 4.700224 27 C 6.056607 6.542599 6.637977 3.623308 3.774645 28 H 5.130886 5.728691 5.658802 3.530902 4.012603 29 H 6.660617 7.594922 7.602137 5.416972 5.480965 30 H 8.811886 9.496191 9.748804 6.368372 5.956307 31 H 9.617273 9.863867 10.296676 5.876109 5.161956 32 H 8.618637 8.499913 8.949331 4.190551 3.552695 33 H 8.055424 7.973911 7.814359 4.691749 4.897654 34 H 7.348401 7.311388 6.672274 5.419071 6.100356 35 H 5.581662 5.160671 4.570979 4.410201 5.427651 36 C 4.861720 5.160766 4.155691 4.969019 6.003456 37 C 5.194743 5.882314 4.891902 5.422515 6.326222 38 C 5.424761 6.410156 5.171909 6.622772 7.542496 39 C 5.342773 6.300373 4.788444 7.335661 8.367963 40 C 5.018592 5.634588 4.031158 7.012634 8.132873 41 C 4.769708 5.026613 3.666031 5.891116 7.018336 42 H 4.933386 4.825833 3.527218 5.946007 7.106774 43 H 5.361239 5.904628 4.181408 7.815166 8.973129 44 H 5.891542 7.000867 5.420231 8.325930 9.349376 45 H 6.024363 7.177245 6.016201 7.183707 8.001596 46 H 5.660772 6.330962 5.590117 5.101320 5.846091 16 17 18 19 20 16 O 0.000000 17 C 1.435996 0.000000 18 H 2.021199 1.090217 0.000000 19 H 2.087147 1.093152 1.796385 0.000000 20 H 2.086941 1.092910 1.795216 1.779850 0.000000 21 H 3.903538 4.842491 5.765644 5.101218 4.738384 22 C 4.368665 5.329122 6.248479 5.223819 5.574179 23 C 5.310193 6.038758 7.052124 5.819287 6.110783 24 C 6.284100 6.891475 7.897256 6.479095 7.038254 25 C 6.460642 7.106397 8.023136 6.596607 7.452468 26 C 5.707230 6.508134 7.321453 6.069034 7.014432 27 C 4.619656 5.604352 6.407874 5.366870 6.089411 28 H 4.292285 5.409213 6.071395 5.269328 6.029499 29 H 6.194162 6.980383 7.691701 6.486360 7.609479 30 H 7.397042 7.953445 8.852736 7.348505 8.319223 31 H 7.119896 7.607317 8.647209 7.157853 7.647447 32 H 5.533701 6.184608 7.231303 6.063824 6.065065 33 H 5.836356 7.027885 7.835877 7.289372 7.089900 34 H 6.158872 7.548272 8.089307 8.003835 7.786931 35 H 4.622359 6.002845 6.275102 6.681368 6.318042 36 C 5.192161 6.607736 6.865348 7.028377 7.195676 37 C 5.799104 7.174860 7.519444 7.400665 7.831969 38 C 6.868218 8.190134 8.432988 8.358762 8.940242 39 C 7.364597 8.665464 8.746024 8.934225 9.446065 40 C 6.902321 8.208319 8.196433 8.634392 8.932629 41 C 5.838769 7.195168 7.253076 7.710128 7.822703 42 H 5.762103 7.071807 7.042176 7.719613 7.622498 43 H 7.569926 8.819291 8.691382 9.299936 9.548438 44 H 8.309119 9.565871 9.597605 9.790265 10.390880 45 H 7.514637 8.789188 9.085854 8.839484 9.561447 46 H 5.702695 7.048128 7.536923 7.174046 7.651296 21 22 23 24 25 21 H 0.000000 22 C 2.121941 0.000000 23 C 2.574252 1.399351 0.000000 24 C 3.963285 2.430049 1.395175 0.000000 25 C 4.772038 2.812794 2.418723 1.395902 0.000000 26 C 4.542815 2.429365 2.783262 2.411411 1.395825 27 C 3.399598 1.400287 2.408043 2.785931 2.420506 28 H 3.766786 2.155974 3.395024 3.872412 3.401924 29 H 5.502141 3.410093 3.870313 3.399047 2.156907 30 H 5.836788 3.899560 3.404715 2.158235 1.086768 31 H 4.634103 3.410597 2.152202 1.086981 2.157295 32 H 2.317570 2.153156 1.087548 2.153014 3.402202 33 H 2.512879 2.807287 3.293494 4.398954 5.001975 34 H 4.128087 4.413015 5.373639 6.419548 6.657922 35 H 4.333366 5.008310 6.224280 7.403416 7.577881 36 C 5.117332 4.877062 6.218749 7.107366 6.898995 37 C 5.430970 4.641225 5.931074 6.585851 6.164783 38 C 6.797565 5.836178 7.088128 7.576838 6.960074 39 C 7.735939 6.999963 8.307512 8.876145 8.283718 40 C 7.524323 7.161983 8.519452 9.273296 8.846057 41 C 6.314929 6.224802 7.581913 8.480835 8.233072 42 H 6.453355 6.694119 8.034501 9.046077 8.920056 43 H 8.446614 8.190836 9.557945 10.335480 9.908708 44 H 8.780181 7.936199 9.218365 9.692738 8.999137 45 H 7.266658 6.031065 7.178903 7.474297 6.710891 46 H 4.815152 3.769225 4.986151 5.570399 5.156640 26 27 28 29 30 26 C 0.000000 27 C 1.395687 0.000000 28 H 2.151554 1.086563 0.000000 29 H 1.087095 2.151955 2.471095 0.000000 30 H 2.158360 3.406261 4.299544 2.488825 0.000000 31 H 3.399183 3.872875 4.959341 4.301353 2.489184 32 H 3.870710 3.394358 4.294876 4.957729 4.300480 33 H 4.698619 3.679786 3.948094 5.537573 5.990788 34 H 5.914718 4.755705 4.438753 6.445689 7.627665 35 H 6.619298 5.267627 4.635397 7.065137 8.611725 36 C 5.720699 4.570599 3.689614 5.877159 7.812780 37 C 4.935872 4.021113 3.135199 4.929482 6.972181 38 C 5.678916 5.008799 4.092740 5.420826 7.631952 39 C 6.971955 6.232814 5.248227 6.691612 8.969278 40 C 7.549275 6.602504 5.597782 7.417461 9.639192 41 C 7.005645 5.886572 4.939244 7.064738 9.123893 42 H 7.737939 6.527784 5.621596 7.883208 9.860944 43 H 8.599779 7.649016 6.629241 8.441534 10.697705 44 H 7.680338 7.073164 6.096810 7.278546 9.601465 45 H 5.462950 5.051479 4.236058 5.054911 7.254781 46 H 3.989924 3.122370 2.390962 4.074992 5.968390 31 32 33 34 35 31 H 0.000000 32 H 2.473950 0.000000 33 H 5.079610 3.280531 0.000000 34 H 7.256334 5.552773 2.426481 0.000000 35 H 8.338072 6.406994 4.099789 2.551315 0.000000 36 C 8.140521 6.730333 4.474219 2.819204 2.121938 37 C 7.629551 6.611473 4.517581 3.212379 3.398674 38 C 8.617613 7.848332 5.804492 4.386560 4.539065 39 C 9.930141 9.017927 6.838239 5.088915 4.766105 40 C 10.331962 9.110446 6.812166 4.849411 3.958707 41 C 9.521409 8.067293 5.752564 3.817346 2.570585 42 H 10.064914 8.407536 6.090920 4.120951 2.316723 43 H 11.396522 10.123632 7.790311 5.727878 4.629413 44 H 10.739716 9.974040 7.830812 6.087481 5.830261 45 H 8.483597 8.021415 6.167762 5.020361 5.498819 46 H 6.599913 5.714617 3.803158 3.056229 3.763783 36 37 38 39 40 36 C 0.000000 37 C 1.400896 0.000000 38 C 2.428818 1.395113 0.000000 39 C 2.811719 2.420467 1.396416 0.000000 40 C 2.430717 2.787657 2.412569 1.395488 0.000000 41 C 1.400644 2.410856 2.785230 2.419187 1.396241 42 H 2.154325 3.396709 3.872498 3.403008 2.154756 43 H 3.411536 3.874578 3.400284 2.157170 1.086958 44 H 3.898480 3.405759 2.158289 1.086765 2.157593 45 H 3.409830 2.151543 1.086950 2.157141 3.399595 46 H 2.154309 1.086326 2.153393 3.403387 3.873906 41 42 43 44 45 41 C 0.000000 42 H 1.087272 0.000000 43 H 2.152969 2.476170 0.000000 44 H 3.405147 4.301511 2.488756 0.000000 45 H 3.872152 4.959423 4.301689 2.488137 0.000000 46 H 3.396057 4.294893 4.960801 4.301060 2.474613 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303538 -0.400499 1.515646 2 6 0 0.363979 -1.331518 2.232727 3 6 0 -0.963500 -1.247022 2.159313 4 6 0 -1.705830 -0.213282 1.348122 5 6 0 -0.775601 0.830719 0.752350 6 6 0 0.566236 0.708591 0.770094 7 6 0 1.528524 1.698178 0.166646 8 8 0 2.259023 2.405888 0.827669 9 8 0 1.574774 1.594222 -1.171685 10 6 0 2.536263 2.444569 -1.817754 11 1 0 2.453871 2.220726 -2.881473 12 1 0 2.305040 3.495749 -1.625757 13 1 0 3.543892 2.226529 -1.454830 14 6 0 -1.503789 2.028168 0.227748 15 8 0 -2.713606 2.140644 0.269068 16 8 0 -0.696587 3.004800 -0.238719 17 6 0 -1.366108 4.190146 -0.695646 18 1 0 -0.572775 4.871552 -1.003671 19 1 0 -2.024554 3.957652 -1.536702 20 1 0 -1.959510 4.629149 0.110333 21 1 0 -2.406949 0.311538 2.010417 22 6 0 -2.565746 -0.909302 0.282132 23 6 0 -3.924256 -1.142390 0.523593 24 6 0 -4.707382 -1.830088 -0.403929 25 6 0 -4.141957 -2.289627 -1.594585 26 6 0 -2.789630 -2.054890 -1.848435 27 6 0 -2.007174 -1.373088 -0.915242 28 1 0 -0.958005 -1.186347 -1.127349 29 1 0 -2.340809 -2.401366 -2.775952 30 1 0 -4.751396 -2.821003 -2.320731 31 1 0 -5.761501 -1.999002 -0.199402 32 1 0 -4.374798 -0.772584 1.441752 33 1 0 -1.585504 -1.963271 2.692347 34 1 0 0.832589 -2.113256 2.827033 35 1 0 1.915035 0.127576 2.264723 36 6 0 2.293803 -1.152873 0.615601 37 6 0 1.865452 -2.197598 -0.213602 38 6 0 2.771219 -2.870027 -1.034434 39 6 0 4.120088 -2.508749 -1.037289 40 6 0 4.557001 -1.471932 -0.211757 41 6 0 3.649464 -0.800798 0.610098 42 1 0 3.994241 0.007829 1.249948 43 1 0 5.606117 -1.187841 -0.200446 44 1 0 4.825876 -3.035344 -1.674171 45 1 0 2.422812 -3.680395 -1.669553 46 1 0 0.819937 -2.492453 -0.205554 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2732501 0.1791063 0.1339317 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2327.1532250969 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.47D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133847/Gau-95070.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000270 -0.000064 -0.000089 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.26195598 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031401 -0.000001893 0.000056872 2 6 0.000037472 -0.000011051 -0.000036320 3 6 -0.000003395 -0.000014774 -0.000015036 4 6 -0.000060635 0.000026287 0.000016925 5 6 0.000104062 0.000021283 -0.000023734 6 6 0.000064577 -0.000062049 -0.000138138 7 6 0.000025986 -0.000026732 0.000149237 8 8 -0.000020354 0.000050353 0.000039018 9 8 -0.000026438 0.000011381 -0.000062898 10 6 0.000022922 0.000011009 0.000021944 11 1 0.000005802 0.000016080 -0.000014436 12 1 0.000002060 -0.000016060 -0.000001113 13 1 -0.000020179 0.000004392 -0.000006913 14 6 -0.000177615 0.000040969 0.000015145 15 8 0.000008513 0.000011876 0.000004048 16 8 0.000038094 -0.000033987 0.000051296 17 6 0.000005552 0.000011165 -0.000039997 18 1 0.000004367 -0.000001627 -0.000020261 19 1 0.000009101 0.000007980 0.000012517 20 1 -0.000002790 -0.000015980 0.000008530 21 1 0.000005979 0.000007660 0.000011552 22 6 0.000066341 -0.000028097 0.000019002 23 6 -0.000002198 0.000017114 -0.000040701 24 6 -0.000020048 0.000018891 -0.000024651 25 6 -0.000013157 -0.000033042 0.000000214 26 6 -0.000003670 -0.000030589 0.000009589 27 6 -0.000007843 0.000010114 0.000003449 28 1 -0.000008899 0.000002521 0.000000102 29 1 -0.000002405 0.000008665 -0.000004676 30 1 0.000006455 0.000006174 0.000000641 31 1 0.000006148 -0.000000616 0.000006249 32 1 -0.000004030 -0.000001774 0.000001092 33 1 0.000001228 -0.000005546 0.000015609 34 1 -0.000017371 -0.000008309 0.000010501 35 1 -0.000019639 0.000005547 -0.000010491 36 6 0.000020270 0.000030340 -0.000028441 37 6 -0.000025426 -0.000001165 -0.000002946 38 6 -0.000019975 -0.000024738 -0.000024661 39 6 0.000019513 -0.000018806 0.000017662 40 6 0.000031054 0.000010172 0.000025390 41 6 0.000017729 0.000006024 -0.000009555 42 1 -0.000009690 -0.000004288 0.000002841 43 1 -0.000009482 -0.000005431 -0.000004156 44 1 -0.000002991 0.000004974 -0.000004426 45 1 0.000001597 0.000008442 0.000004035 46 1 0.000004808 -0.000002859 0.000010091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177615 RMS 0.000032919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129747 RMS 0.000021584 Search for a local minimum. Step number 24 out of a maximum of 248 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 14 15 16 17 18 19 20 21 22 23 24 DE= -2.03D-06 DEPred=-3.55D-07 R= 5.73D+00 TightC=F SS= 1.41D+00 RLast= 3.51D-02 DXNew= 2.6657D+00 1.0525D-01 Trust test= 5.73D+00 RLast= 3.51D-02 DXMaxT set to 1.59D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 -1 1 ITU= 0 -1 1 0 Eigenvalues --- 0.00057 0.00225 0.00524 0.00966 0.01002 Eigenvalues --- 0.01155 0.01441 0.01505 0.01523 0.01680 Eigenvalues --- 0.01808 0.01906 0.01951 0.02164 0.02173 Eigenvalues --- 0.02181 0.02665 0.02795 0.02822 0.02823 Eigenvalues --- 0.02829 0.02841 0.02848 0.02849 0.02859 Eigenvalues --- 0.02860 0.02862 0.02862 0.02864 0.02866 Eigenvalues --- 0.02867 0.02870 0.02970 0.04786 0.05511 Eigenvalues --- 0.06060 0.06345 0.06581 0.06720 0.06752 Eigenvalues --- 0.07193 0.10307 0.10334 0.10755 0.10760 Eigenvalues --- 0.15262 0.15875 0.15968 0.15990 0.15995 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16008 0.16017 Eigenvalues --- 0.16032 0.16052 0.16163 0.16368 0.17687 Eigenvalues --- 0.19433 0.20664 0.21144 0.21947 0.21985 Eigenvalues --- 0.21999 0.22006 0.23402 0.23514 0.23730 Eigenvalues --- 0.23851 0.24507 0.24820 0.25032 0.25403 Eigenvalues --- 0.25872 0.26150 0.28068 0.28612 0.29846 Eigenvalues --- 0.30084 0.31216 0.31869 0.31893 0.31929 Eigenvalues --- 0.31938 0.31952 0.32022 0.32038 0.32065 Eigenvalues --- 0.32384 0.32910 0.33186 0.33209 0.33235 Eigenvalues --- 0.33246 0.33252 0.33255 0.33268 0.33311 Eigenvalues --- 0.33339 0.33622 0.33976 0.35673 0.39805 Eigenvalues --- 0.42909 0.43897 0.45030 0.50242 0.50376 Eigenvalues --- 0.50440 0.50541 0.50686 0.51120 0.53218 Eigenvalues --- 0.55812 0.55984 0.56474 0.56515 0.56679 Eigenvalues --- 0.56761 0.56853 0.56989 0.57852 0.72971 Eigenvalues --- 0.96947 0.98422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.62054174D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.27366 0.48132 -2.00000 1.24502 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00842135 RMS(Int)= 0.00003386 Iteration 2 RMS(Cart)= 0.00004207 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84325 -0.00002 -0.00008 -0.00005 -0.00013 2.84312 R2 2.88426 0.00002 0.00021 -0.00008 0.00012 2.88438 R3 2.08205 0.00001 0.00003 -0.00005 -0.00002 2.08203 R4 2.90107 -0.00000 0.00017 0.00006 0.00023 2.90130 R5 2.51747 -0.00001 -0.00000 0.00001 0.00001 2.51748 R6 2.05617 0.00002 0.00000 0.00003 0.00003 2.05620 R7 2.85199 -0.00001 -0.00006 0.00009 0.00004 2.85202 R8 2.05627 0.00002 0.00001 0.00002 0.00003 2.05629 R9 2.87227 -0.00001 0.00009 0.00004 0.00013 2.87239 R10 2.07495 0.00000 0.00001 0.00003 0.00004 2.07499 R11 2.90319 -0.00003 -0.00003 0.00001 -0.00002 2.90317 R12 2.54641 -0.00003 0.00004 -0.00001 0.00003 2.54644 R13 2.82787 -0.00012 -0.00032 -0.00008 -0.00040 2.82747 R14 2.84680 -0.00013 -0.00025 -0.00018 -0.00043 2.84637 R15 2.29229 -0.00005 0.00001 -0.00000 0.00001 2.29230 R16 2.53820 0.00005 0.00012 0.00010 0.00021 2.53842 R17 2.71553 -0.00000 -0.00002 0.00002 -0.00000 2.71553 R18 2.06005 0.00002 0.00001 0.00003 0.00004 2.06010 R19 2.06604 0.00001 -0.00000 0.00003 0.00003 2.06606 R20 2.06540 0.00002 0.00001 0.00001 0.00002 2.06542 R21 2.29741 0.00001 0.00012 -0.00007 0.00005 2.29746 R22 2.55146 -0.00000 -0.00010 0.00013 0.00003 2.55149 R23 2.71364 0.00003 0.00001 -0.00003 -0.00002 2.71362 R24 2.06021 0.00002 0.00001 0.00002 0.00003 2.06025 R25 2.06576 0.00001 -0.00001 0.00005 0.00005 2.06580 R26 2.06530 0.00002 -0.00001 0.00002 0.00001 2.06531 R27 2.64439 -0.00005 -0.00005 -0.00005 -0.00010 2.64429 R28 2.64616 -0.00001 0.00007 -0.00004 0.00004 2.64620 R29 2.63650 -0.00001 0.00004 -0.00003 0.00001 2.63651 R30 2.05517 0.00000 -0.00002 0.00002 0.00000 2.05517 R31 2.63787 -0.00003 0.00001 -0.00005 -0.00004 2.63783 R32 2.05410 0.00001 -0.00000 0.00001 0.00001 2.05411 R33 2.63773 -0.00001 0.00005 -0.00002 0.00002 2.63775 R34 2.05369 0.00001 -0.00000 0.00001 0.00001 2.05370 R35 2.63747 -0.00003 0.00001 -0.00005 -0.00004 2.63742 R36 2.05431 0.00001 0.00000 0.00001 0.00001 2.05432 R37 2.05331 0.00001 -0.00004 0.00000 -0.00004 2.05326 R38 2.64731 -0.00001 0.00007 -0.00001 0.00005 2.64736 R39 2.64683 -0.00002 0.00001 0.00003 0.00003 2.64687 R40 2.63638 -0.00001 0.00004 -0.00001 0.00003 2.63641 R41 2.05286 0.00001 -0.00004 0.00000 -0.00004 2.05282 R42 2.63884 -0.00003 0.00002 -0.00005 -0.00003 2.63881 R43 2.05404 0.00001 0.00000 0.00001 0.00001 2.05405 R44 2.63709 -0.00002 0.00001 -0.00003 -0.00002 2.63707 R45 2.05369 0.00001 -0.00000 0.00001 0.00001 2.05370 R46 2.63851 -0.00002 0.00005 -0.00005 0.00001 2.63852 R47 2.05405 0.00001 0.00001 0.00001 0.00002 2.05407 R48 2.05465 0.00000 -0.00004 -0.00001 -0.00006 2.05459 A1 1.96145 0.00001 0.00006 -0.00012 -0.00007 1.96139 A2 1.89561 -0.00000 -0.00003 0.00016 0.00013 1.89575 A3 1.95948 0.00003 0.00003 0.00020 0.00023 1.95971 A4 1.82547 0.00000 -0.00005 -0.00011 -0.00016 1.82531 A5 1.96205 -0.00004 0.00005 -0.00008 -0.00002 1.96203 A6 1.84990 -0.00000 -0.00009 -0.00006 -0.00015 1.84975 A7 2.16126 -0.00000 -0.00004 0.00000 -0.00003 2.16123 A8 2.02189 0.00000 0.00006 0.00003 0.00009 2.02198 A9 2.09997 -0.00000 -0.00003 -0.00003 -0.00006 2.09991 A10 2.16904 -0.00002 -0.00000 -0.00002 -0.00003 2.16902 A11 2.09539 0.00001 0.00005 0.00003 0.00007 2.09546 A12 2.01861 0.00001 -0.00004 -0.00001 -0.00005 2.01857 A13 1.96073 0.00002 0.00004 -0.00020 -0.00016 1.96057 A14 1.89363 -0.00001 -0.00027 0.00001 -0.00026 1.89338 A15 1.91553 0.00004 0.00034 -0.00013 0.00021 1.91574 A16 1.87435 0.00000 0.00002 0.00016 0.00018 1.87454 A17 1.96251 -0.00006 -0.00018 0.00026 0.00008 1.96259 A18 1.85215 0.00001 0.00003 -0.00009 -0.00006 1.85210 A19 2.14365 -0.00000 -0.00006 -0.00012 -0.00018 2.14347 A20 1.97059 -0.00003 -0.00009 0.00029 0.00020 1.97079 A21 2.16724 0.00003 0.00014 -0.00011 0.00003 2.16727 A22 2.15716 -0.00001 -0.00010 0.00010 -0.00000 2.15715 A23 1.94382 -0.00007 -0.00032 0.00018 -0.00014 1.94369 A24 2.17886 0.00009 0.00046 -0.00021 0.00025 2.17910 A25 2.15273 -0.00006 0.00013 -0.00015 -0.00002 2.15271 A26 1.95011 0.00007 0.00016 0.00014 0.00031 1.95042 A27 2.17414 -0.00001 -0.00027 0.00000 -0.00027 2.17387 A28 2.01000 0.00003 -0.00009 0.00005 -0.00004 2.00996 A29 1.84068 0.00001 -0.00005 0.00009 0.00005 1.84073 A30 1.92676 -0.00001 0.00001 -0.00001 -0.00000 1.92676 A31 1.92785 -0.00000 0.00006 -0.00009 -0.00003 1.92782 A32 1.93136 0.00000 -0.00004 0.00002 -0.00001 1.93134 A33 1.93128 -0.00001 -0.00006 0.00004 -0.00002 1.93126 A34 1.90548 -0.00000 0.00007 -0.00005 0.00002 1.90550 A35 2.14881 -0.00004 -0.00007 0.00036 0.00029 2.14910 A36 1.99216 0.00007 0.00010 -0.00030 -0.00021 1.99196 A37 2.14095 -0.00003 -0.00003 -0.00009 -0.00013 2.14082 A38 2.01337 0.00005 0.00007 0.00006 0.00013 2.01350 A39 1.84061 0.00002 -0.00000 0.00004 0.00003 1.84064 A40 1.92846 -0.00001 0.00005 0.00000 0.00005 1.92852 A41 1.92843 -0.00001 -0.00002 -0.00009 -0.00011 1.92833 A42 1.93249 0.00000 -0.00003 0.00004 0.00001 1.93251 A43 1.93093 -0.00000 -0.00003 0.00007 0.00004 1.93097 A44 1.90263 0.00000 0.00003 -0.00006 -0.00003 1.90260 A45 2.09339 0.00004 0.00026 -0.00010 0.00016 2.09355 A46 2.11776 -0.00005 -0.00026 0.00006 -0.00020 2.11756 A47 2.07103 0.00001 0.00001 0.00002 0.00004 2.07107 A48 2.10868 -0.00001 -0.00001 -0.00000 -0.00001 2.10867 A49 2.08429 -0.00000 -0.00003 0.00003 0.00000 2.08429 A50 2.09017 0.00001 0.00003 -0.00003 0.00001 2.09017 A51 2.09666 0.00000 0.00001 -0.00001 0.00001 2.09667 A52 2.08961 -0.00000 -0.00001 -0.00001 -0.00002 2.08958 A53 2.09688 0.00000 -0.00000 0.00002 0.00001 2.09689 A54 2.08541 0.00000 -0.00001 -0.00000 -0.00001 2.08540 A55 2.09872 -0.00000 -0.00001 0.00000 -0.00000 2.09872 A56 2.09904 -0.00000 0.00001 0.00000 0.00001 2.09905 A57 2.09868 -0.00000 -0.00001 0.00002 0.00001 2.09869 A58 2.09620 0.00000 0.00000 -0.00000 -0.00000 2.09620 A59 2.08830 0.00000 0.00001 -0.00001 -0.00001 2.08829 A60 2.10587 -0.00001 -0.00001 -0.00002 -0.00003 2.10583 A61 2.08883 0.00000 0.00005 0.00001 0.00007 2.08889 A62 2.08836 0.00000 -0.00004 0.00001 -0.00003 2.08833 A63 2.11212 0.00001 -0.00003 0.00013 0.00010 2.11223 A64 2.09838 -0.00002 0.00004 -0.00011 -0.00007 2.09831 A65 2.07268 0.00001 -0.00001 -0.00002 -0.00003 2.07265 A66 2.10503 -0.00001 0.00002 0.00001 0.00003 2.10506 A67 2.08554 -0.00000 -0.00002 0.00001 -0.00001 2.08553 A68 2.09253 0.00001 0.00000 -0.00002 -0.00002 2.09251 A69 2.09860 -0.00000 -0.00000 0.00000 0.00000 2.09860 A70 2.08866 -0.00000 0.00000 -0.00002 -0.00002 2.08864 A71 2.09591 0.00000 0.00000 0.00002 0.00002 2.09593 A72 2.08684 0.00000 -0.00003 -0.00001 -0.00004 2.08680 A73 2.09805 -0.00000 0.00002 0.00000 0.00002 2.09807 A74 2.09828 -0.00000 0.00001 0.00001 0.00002 2.09830 A75 2.09652 0.00001 0.00006 0.00003 0.00009 2.09660 A76 2.09732 -0.00000 -0.00000 0.00000 -0.00000 2.09732 A77 2.08932 -0.00001 -0.00006 -0.00003 -0.00009 2.08924 A78 2.10668 -0.00001 -0.00003 -0.00001 -0.00004 2.10663 A79 2.08467 0.00001 0.00004 0.00000 0.00004 2.08471 A80 2.09182 0.00000 -0.00001 0.00001 -0.00000 2.09182 D1 0.06701 0.00001 0.00089 0.00154 0.00243 0.06945 D2 -3.08685 -0.00000 0.00066 0.00154 0.00221 -3.08465 D3 2.07806 0.00002 0.00085 0.00144 0.00228 2.08035 D4 -1.07580 0.00001 0.00062 0.00144 0.00206 -1.07374 D5 -2.16529 0.00003 0.00074 0.00158 0.00232 -2.16297 D6 0.96403 0.00002 0.00051 0.00158 0.00210 0.96612 D7 -0.00685 -0.00001 -0.00057 -0.00141 -0.00198 -0.00883 D8 3.05059 -0.00000 -0.00006 -0.00056 -0.00063 3.04996 D9 -2.05998 -0.00001 -0.00054 -0.00147 -0.00201 -2.06199 D10 0.99746 -0.00001 -0.00003 -0.00062 -0.00066 0.99680 D11 2.22410 0.00001 -0.00044 -0.00130 -0.00173 2.22236 D12 -1.00165 0.00001 0.00007 -0.00045 -0.00038 -1.00203 D13 0.77685 -0.00001 -0.00256 -0.00190 -0.00446 0.77240 D14 -2.36623 -0.00001 -0.00255 -0.00191 -0.00446 -2.37069 D15 -1.45513 -0.00002 -0.00271 -0.00184 -0.00454 -1.45968 D16 1.68496 -0.00002 -0.00270 -0.00185 -0.00455 1.68041 D17 2.84387 -0.00000 -0.00263 -0.00163 -0.00426 2.83960 D18 -0.29922 -0.00000 -0.00262 -0.00165 -0.00427 -0.30349 D19 0.00282 -0.00000 -0.00049 0.00023 -0.00025 0.00257 D20 3.12547 -0.00001 -0.00023 0.00001 -0.00023 3.12524 D21 -3.12597 0.00001 -0.00025 0.00023 -0.00002 -3.12599 D22 -0.00333 -0.00000 0.00000 0.00000 0.00001 -0.00332 D23 -0.12030 -0.00000 -0.00027 -0.00207 -0.00234 -0.12264 D24 -2.18978 -0.00001 -0.00015 -0.00215 -0.00230 -2.19208 D25 2.07677 -0.00004 -0.00022 -0.00198 -0.00220 2.07457 D26 3.03949 0.00000 -0.00052 -0.00185 -0.00237 3.03712 D27 0.97001 -0.00000 -0.00039 -0.00193 -0.00233 0.96768 D28 -1.04663 -0.00003 -0.00047 -0.00176 -0.00223 -1.04885 D29 0.17797 0.00001 0.00058 0.00215 0.00273 0.18070 D30 -2.90329 0.00001 0.00075 0.00105 0.00179 -2.90150 D31 2.25876 0.00001 0.00028 0.00215 0.00244 2.26120 D32 -0.82250 0.00001 0.00046 0.00104 0.00150 -0.82100 D33 -1.99335 -0.00001 0.00024 0.00228 0.00252 -1.99083 D34 1.20857 -0.00001 0.00041 0.00117 0.00158 1.21016 D35 1.69619 0.00001 0.00230 -0.00132 0.00098 1.69717 D36 -1.39672 0.00001 0.00207 -0.00096 0.00111 -1.39561 D37 -2.39094 0.00002 0.00248 -0.00149 0.00098 -2.38996 D38 0.79933 0.00002 0.00224 -0.00113 0.00111 0.80045 D39 -0.34661 0.00000 0.00243 -0.00122 0.00121 -0.34540 D40 2.84366 0.00000 0.00220 -0.00085 0.00134 2.84501 D41 -0.12102 0.00000 -0.00013 -0.00048 -0.00061 -0.12164 D42 3.11608 0.00001 -0.00067 -0.00146 -0.00213 3.11395 D43 2.95339 -0.00000 -0.00033 0.00077 0.00044 2.95383 D44 -0.09269 0.00000 -0.00087 -0.00021 -0.00108 -0.09377 D45 -0.00908 -0.00002 -0.00257 -0.01036 -0.01292 -0.02200 D46 3.07963 -0.00001 -0.00265 -0.01113 -0.01378 3.06585 D47 -3.08939 -0.00001 -0.00238 -0.01148 -0.01387 -3.10326 D48 -0.00068 -0.00000 -0.00247 -0.01225 -0.01473 -0.01541 D49 -1.12782 0.00003 0.00241 0.00531 0.00773 -1.12009 D50 1.89907 -0.00000 0.00264 0.00528 0.00792 1.90699 D51 1.92837 0.00003 0.00290 0.00619 0.00909 1.93746 D52 -1.32793 -0.00001 0.00312 0.00615 0.00928 -1.31865 D53 -3.07277 0.00002 0.00021 -0.00065 -0.00044 -3.07321 D54 -0.04755 -0.00002 0.00047 -0.00070 -0.00023 -0.04778 D55 3.12312 0.00001 0.00025 -0.00064 -0.00039 3.12273 D56 -1.07329 0.00001 0.00019 -0.00057 -0.00038 -1.07367 D57 1.03587 0.00001 0.00032 -0.00070 -0.00038 1.03549 D58 -3.09685 -0.00001 -0.00058 -0.00140 -0.00197 -3.09882 D59 -0.00787 -0.00000 -0.00067 -0.00215 -0.00281 -0.01068 D60 3.11300 0.00001 0.00040 -0.00071 -0.00031 3.11269 D61 -1.08120 0.00002 0.00040 -0.00064 -0.00024 -1.08144 D62 1.02589 0.00001 0.00045 -0.00077 -0.00032 1.02557 D63 -3.08719 0.00000 -0.00018 0.00032 0.00014 -3.08704 D64 0.06570 0.00000 -0.00027 0.00032 0.00005 0.06574 D65 0.00703 -0.00000 0.00004 -0.00004 0.00001 0.00703 D66 -3.12328 -0.00000 -0.00005 -0.00004 -0.00009 -3.12337 D67 3.09273 0.00000 0.00018 -0.00031 -0.00013 3.09260 D68 -0.06626 0.00000 0.00018 -0.00041 -0.00023 -0.06649 D69 -0.00079 0.00000 -0.00006 0.00005 -0.00001 -0.00079 D70 3.12340 0.00000 -0.00006 -0.00004 -0.00010 3.12330 D71 -0.00640 0.00000 -0.00003 0.00001 -0.00002 -0.00642 D72 -3.13881 0.00000 -0.00001 0.00002 0.00001 -3.13880 D73 3.12386 0.00000 0.00007 0.00002 0.00008 3.12395 D74 -0.00854 0.00000 0.00009 0.00002 0.00011 -0.00843 D75 -0.00056 0.00000 0.00003 -0.00001 0.00002 -0.00054 D76 -3.13604 0.00000 0.00002 0.00003 0.00005 -3.13599 D77 3.13181 0.00000 0.00001 -0.00001 -0.00000 3.13180 D78 -0.00367 0.00000 -0.00001 0.00003 0.00002 -0.00365 D79 0.00675 -0.00000 -0.00004 0.00003 -0.00002 0.00673 D80 -3.13309 -0.00000 -0.00003 0.00005 0.00002 -3.13308 D81 -3.14096 -0.00000 -0.00003 -0.00001 -0.00005 -3.14100 D82 0.00239 -0.00000 -0.00002 0.00001 -0.00001 0.00238 D83 -0.00610 0.00000 0.00006 -0.00005 0.00001 -0.00609 D84 -3.13029 -0.00000 0.00006 0.00005 0.00011 -3.13019 D85 3.13375 0.00000 0.00005 -0.00007 -0.00002 3.13373 D86 0.00956 -0.00000 0.00005 0.00002 0.00007 0.00963 D87 3.13449 -0.00000 -0.00014 -0.00004 -0.00018 3.13431 D88 -0.02059 -0.00000 -0.00022 -0.00001 -0.00023 -0.02082 D89 -0.00563 -0.00000 -0.00014 -0.00003 -0.00018 -0.00581 D90 3.12248 -0.00000 -0.00022 -0.00000 -0.00022 3.12225 D91 -3.13342 0.00000 0.00011 0.00004 0.00015 -3.13327 D92 0.00236 0.00001 0.00003 0.00003 0.00006 0.00242 D93 0.00671 0.00000 0.00011 0.00003 0.00014 0.00686 D94 -3.14070 0.00001 0.00004 0.00001 0.00005 -3.14064 D95 0.00134 0.00000 0.00007 0.00001 0.00008 0.00142 D96 3.13837 0.00000 0.00017 -0.00005 0.00013 3.13849 D97 -3.12672 0.00000 0.00015 -0.00002 0.00013 -3.12659 D98 0.01031 0.00000 0.00025 -0.00008 0.00017 0.01049 D99 0.00198 0.00000 0.00004 0.00001 0.00005 0.00203 D100 3.13763 0.00000 -0.00011 0.00003 -0.00008 3.13755 D101 -3.13503 0.00000 -0.00007 0.00007 0.00000 -3.13503 D102 0.00062 -0.00000 -0.00022 0.00009 -0.00013 0.00049 D103 -0.00091 -0.00000 -0.00006 -0.00001 -0.00008 -0.00099 D104 3.13322 -0.00000 -0.00026 0.00000 -0.00026 3.13296 D105 -3.13656 -0.00000 0.00008 -0.00003 0.00005 -3.13651 D106 -0.00243 -0.00000 -0.00012 -0.00002 -0.00013 -0.00256 D107 -0.00349 -0.00000 -0.00001 -0.00001 -0.00002 -0.00351 D108 -3.13925 -0.00000 0.00006 0.00001 0.00007 -3.13917 D109 -3.13766 0.00000 0.00019 -0.00002 0.00016 -3.13750 D110 0.00977 -0.00000 0.00026 -0.00001 0.00025 0.01003 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.052096 0.001800 NO RMS Displacement 0.008420 0.001200 NO Predicted change in Energy=-7.395413D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011849 -0.004840 0.165342 2 6 0 0.045127 0.069970 1.667627 3 6 0 1.167387 0.071425 2.385452 4 6 0 2.554380 0.001817 1.794550 5 6 0 2.531505 -0.242252 0.294442 6 6 0 1.402936 -0.176568 -0.438916 7 6 0 1.332594 -0.376240 -1.930201 8 8 0 0.803690 -1.336124 -2.450130 9 8 0 1.794173 0.693958 -2.598035 10 6 0 1.679197 0.617848 -4.028399 11 1 0 2.076303 1.561631 -4.402596 12 1 0 2.260209 -0.224651 -4.413050 13 1 0 0.633321 0.496365 -4.321615 14 6 0 3.867091 -0.637672 -0.251973 15 8 0 4.865948 -0.728021 0.435197 16 8 0 3.855571 -0.950198 -1.565447 17 6 0 5.112761 -1.386551 -2.105003 18 1 0 4.914321 -1.621337 -3.150999 19 1 0 5.860874 -0.593825 -2.021657 20 1 0 5.470893 -2.271433 -1.572848 21 1 0 3.087557 -0.839822 2.256124 22 6 0 3.343589 1.264874 2.171424 23 6 0 4.220425 1.241440 3.261672 24 6 0 4.897049 2.394832 3.659663 25 6 0 4.711107 3.591202 2.964962 26 6 0 3.844823 3.622873 1.870927 27 6 0 3.163781 2.469134 1.479842 28 1 0 2.499956 2.502077 0.620294 29 1 0 3.698606 4.547244 1.317801 30 1 0 5.241171 4.489527 3.270122 31 1 0 5.576092 2.355847 4.507557 32 1 0 4.382370 0.308749 3.797045 33 1 0 1.120489 0.143067 3.470220 34 1 0 -0.922426 0.137120 2.160859 35 1 0 -0.533063 -0.915897 -0.129494 36 6 0 -0.756942 1.168283 -0.459069 37 6 0 -0.565238 2.479970 -0.005953 38 6 0 -1.261995 3.540709 -0.585391 39 6 0 -2.162771 3.305485 -1.626163 40 6 0 -2.363518 2.001776 -2.081577 41 6 0 -1.666375 0.941091 -1.499824 42 1 0 -1.824532 -0.072620 -1.859645 43 1 0 -3.068316 1.806520 -2.885713 44 1 0 -2.708060 4.131677 -2.074643 45 1 0 -1.103634 4.552053 -0.219904 46 1 0 0.123695 2.667656 0.812710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504514 0.000000 3 C 2.503991 1.332195 0.000000 4 C 3.019740 2.513386 1.509225 0.000000 5 C 2.534107 2.857481 2.516254 1.520006 0.000000 6 C 1.526349 2.518323 2.845002 2.519130 1.347516 7 C 2.504716 3.847212 4.341953 3.938205 2.530687 8 O 3.039740 4.416835 5.049387 4.782500 3.422656 9 O 3.361733 4.652354 5.061181 4.511295 3.128350 10 C 4.555793 5.951056 6.457399 5.920488 4.489227 11 H 5.251843 6.572544 7.008883 6.408292 5.052067 12 H 5.105400 6.478273 6.892136 6.218691 4.715336 13 H 4.557435 6.033142 6.741702 6.429816 5.045458 14 C 3.929060 4.335092 3.840212 2.514043 1.496233 15 O 4.915087 5.039443 4.256989 2.779181 2.388599 16 O 4.320131 5.100294 4.886681 3.726797 2.390298 17 C 5.751773 6.483448 6.152711 4.866148 3.705352 18 H 6.135586 7.056113 6.896176 5.715104 4.410301 19 H 6.272237 6.919130 6.472557 5.084401 4.070948 20 H 6.161161 6.739568 6.298990 5.001308 4.030427 21 H 3.811633 3.229618 2.129355 1.098037 2.124730 22 C 4.091092 3.544216 2.491182 1.536294 2.540467 23 C 5.371460 4.620221 3.384929 2.542601 3.722667 24 C 6.467912 5.737103 4.575174 3.833180 4.886177 25 C 6.546176 5.987782 5.028183 4.347991 5.155358 26 C 5.546261 5.205972 4.477297 3.844883 4.375991 27 C 4.217005 3.939195 3.248804 2.560872 3.025981 28 H 3.561220 3.610850 3.286274 2.762814 2.763787 29 H 5.970075 5.789324 5.251657 4.711417 5.034745 30 H 7.562063 7.007093 6.074371 5.434676 6.211819 31 H 7.442343 6.624350 5.399870 4.693890 5.811193 32 H 5.691138 4.837677 3.519238 2.728688 3.999691 33 H 3.489009 2.100260 1.088143 2.209947 3.496428 34 H 2.207965 1.088092 2.102873 3.498666 3.944246 35 H 1.101764 2.129760 3.192379 3.751860 3.166244 36 C 1.535301 2.524370 3.605196 4.171846 3.656676 37 C 2.556688 2.996918 3.810761 4.372079 4.134072 38 C 3.841510 4.339434 5.173368 5.722989 5.429139 39 C 4.347035 5.117853 6.135320 6.698285 6.189620 40 C 3.836342 4.856951 6.012312 6.573426 5.885778 41 C 2.546370 3.704164 4.886910 5.435983 4.716131 42 H 2.734495 3.994697 5.195495 5.703819 4.862502 43 H 4.698657 5.782909 6.981182 7.535020 6.757874 44 H 5.433803 6.171068 7.169183 7.727851 7.224740 45 H 4.707228 4.997149 5.658749 6.176062 6.038556 46 H 2.752059 2.735878 3.209864 3.738842 3.812312 6 7 8 9 10 6 C 0.000000 7 C 1.506236 0.000000 8 O 2.397633 1.213030 0.000000 9 O 2.360652 1.343273 2.263662 0.000000 10 C 3.686706 2.347505 2.659972 1.436994 0.000000 11 H 4.380128 3.228186 3.718690 2.022101 1.090158 12 H 4.065829 2.654804 2.685121 2.086938 1.093314 13 H 4.015034 2.639940 2.624786 2.087426 1.092974 14 C 2.513886 3.050978 3.834599 3.402093 4.541431 15 O 3.613949 4.266550 5.019645 4.545143 5.647161 16 O 2.807667 2.613022 3.200872 2.831758 3.641634 17 C 4.242959 3.916752 4.323164 3.947737 4.416608 18 H 4.666110 3.983640 4.179696 3.924499 4.031105 19 H 4.748935 4.534427 5.129299 4.304493 4.793911 20 H 4.714078 4.565630 4.840167 4.833511 5.362334 21 H 3.246706 4.562907 5.254635 5.252446 6.603295 22 C 3.557776 4.853935 5.880055 5.047215 6.451872 23 C 4.862442 6.157272 7.137408 6.365737 7.745440 24 C 5.968189 7.185455 8.246526 7.188853 8.521651 25 C 6.060237 7.149655 8.298776 6.917331 8.181712 26 C 5.072863 6.062407 7.246494 5.723228 6.965785 27 C 3.712405 4.803935 5.957743 4.653618 5.997664 28 H 3.082292 4.019014 5.199674 3.758333 5.082747 29 H 5.538100 6.355173 7.562530 5.814503 6.935417 30 H 7.089531 8.123793 9.292509 7.792522 8.996997 31 H 6.949529 8.180238 9.209553 8.219138 9.543006 32 H 5.201531 6.524698 7.385103 6.909718 8.284941 33 H 3.932339 5.429477 6.110558 6.130339 7.534379 34 H 3.502076 4.699513 5.139177 5.507908 6.731007 35 H 2.095338 2.648481 2.710876 3.755178 4.737925 36 C 2.544426 2.985957 3.559768 3.362788 4.356359 37 C 3.334421 3.932230 4.733977 3.933897 4.968406 38 C 4.576184 4.887013 5.614963 4.636258 5.389623 39 C 5.123330 5.085776 5.569861 4.839629 5.268288 40 C 4.650773 4.397627 4.616125 4.389022 4.695628 41 C 3.434437 3.303695 3.491420 3.639029 4.206071 42 H 3.527864 3.172476 2.975343 3.771987 4.178080 43 H 5.469145 5.004543 5.005834 4.996434 5.025690 44 H 6.175505 6.055498 6.509241 5.688756 5.950813 45 H 5.356372 5.757465 6.578938 5.379376 6.142211 46 H 3.360452 4.272037 5.209489 4.280089 5.482485 11 12 13 14 15 11 H 0.000000 12 H 1.795755 0.000000 13 H 1.795424 1.781851 0.000000 14 C 5.027080 4.479644 5.320272 0.000000 15 O 6.035633 5.527092 6.483943 1.215764 0.000000 16 O 4.186227 3.343716 4.480168 1.350193 2.252288 17 C 4.815682 3.848915 5.340799 2.355044 2.635753 18 H 4.444337 3.253892 4.917517 3.235528 3.696101 19 H 4.963652 4.338183 5.814262 2.666248 2.654058 20 H 5.850051 4.750216 6.214381 2.643117 2.603905 21 H 7.150397 6.748394 7.146700 2.634215 2.547734 22 C 6.701629 6.837229 7.077833 3.125154 3.050195 23 C 7.964973 8.055633 8.421918 4.000201 3.504916 24 C 8.582008 8.887255 9.245775 5.055471 4.488915 25 C 8.083457 8.660410 8.905087 5.380001 5.007931 26 C 6.836189 7.536764 7.644369 4.760193 4.694070 27 C 6.050558 6.542102 6.629627 3.625751 3.769676 28 H 5.127704 5.729492 5.650635 3.533827 4.008206 29 H 6.653472 7.594907 7.590033 5.419956 5.474494 30 H 8.801112 9.494247 9.737150 6.370354 5.949823 31 H 9.605734 9.860592 10.288000 5.876646 5.157389 32 H 8.609400 8.496689 8.944451 4.189960 3.551163 33 H 8.056497 7.973715 7.815040 4.691279 4.898839 34 H 7.355307 7.312750 6.676217 5.418628 6.101774 35 H 5.586264 5.160334 4.574802 4.410642 5.431712 36 C 4.871694 5.165019 4.159755 4.968505 6.001047 37 C 5.210715 5.892421 4.898588 5.424551 6.323258 38 C 5.443532 6.421435 5.178766 6.624013 7.537595 39 C 5.359044 6.308039 4.793198 7.334583 8.361893 40 C 5.029202 5.636630 4.032998 7.009609 8.127184 41 C 4.776902 5.026321 3.667272 5.888027 7.014377 42 H 4.934965 4.819553 3.525064 5.941251 7.103405 43 H 5.369172 5.903524 4.180961 7.810923 8.966877 44 H 5.908860 7.009239 5.424868 8.324747 9.342459 45 H 6.045622 7.191302 6.024090 7.186263 7.996514 46 H 5.677622 6.343398 5.597814 5.106051 5.844835 16 17 18 19 20 16 O 0.000000 17 C 1.435984 0.000000 18 H 2.021226 1.090235 0.000000 19 H 2.087192 1.093176 1.796429 0.000000 20 H 2.086859 1.092915 1.795260 1.779855 0.000000 21 H 3.899543 4.839400 5.760627 5.104039 4.731894 22 C 4.374115 5.333653 6.255047 5.231961 5.572294 23 C 5.313895 6.041837 7.056865 5.828623 6.105451 24 C 6.290921 6.897591 7.906645 6.491412 7.034379 25 C 6.471543 7.116453 8.038461 6.610809 7.452481 26 C 5.720294 6.519970 7.339299 6.082534 7.017587 27 C 4.630788 5.613907 6.421919 5.377409 6.092180 28 H 4.305039 5.419910 6.087230 5.278285 6.035125 29 H 6.209639 6.994665 7.713594 6.500613 7.615195 30 H 7.408996 7.964718 8.870191 7.363927 8.319717 31 H 7.125412 7.612238 8.655023 7.170237 7.641603 32 H 5.533424 6.183985 7.230734 6.071071 6.056233 33 H 5.833854 7.025744 7.832422 7.292118 7.084374 34 H 6.156043 7.546034 8.085519 8.002555 7.785641 35 H 4.617711 5.999957 6.269062 6.675811 6.322044 36 C 5.194931 6.609817 6.869621 7.024400 7.201255 37 C 5.808754 7.183012 7.532437 7.403121 7.840017 38 C 6.878825 8.199062 8.448429 8.360173 8.949181 39 C 7.371226 8.670517 8.756937 8.929721 9.453977 40 C 6.903449 8.208292 8.199851 8.624463 8.938519 41 C 5.837223 7.193111 7.252447 7.699855 7.827275 42 H 5.755021 7.064888 7.034079 7.704763 7.624976 43 H 7.568541 8.816759 8.691553 9.286479 9.553607 44 H 8.316609 9.571677 9.610224 9.785694 10.399369 45 H 7.528544 8.801374 9.105924 8.844815 9.571563 46 H 5.715890 7.059775 7.553579 7.182348 7.660157 21 22 23 24 25 21 H 0.000000 22 C 2.121903 0.000000 23 C 2.574135 1.399296 0.000000 24 C 3.963228 2.429999 1.395181 0.000000 25 C 4.772038 2.812758 2.418716 1.395881 0.000000 26 C 4.542849 2.429340 2.783248 2.411398 1.395838 27 C 3.399650 1.400307 2.408038 2.785922 2.420503 28 H 3.766896 2.156014 3.395010 3.872379 3.401889 29 H 5.502210 3.410082 3.870306 3.399038 2.156923 30 H 5.836798 3.899530 3.404711 2.158219 1.086774 31 H 4.634011 3.410543 2.152200 1.086988 2.157289 32 H 2.317368 2.153109 1.087549 2.153024 3.402194 33 H 2.511864 2.808469 3.295379 4.400993 5.003745 34 H 4.128372 4.412576 5.374033 6.419499 6.656873 35 H 4.336572 5.007836 6.224931 7.403024 7.575680 36 C 5.117122 4.872698 6.214777 7.101830 6.891596 37 C 5.429634 4.636417 5.925699 6.578797 6.156378 38 C 6.795724 5.830169 7.081205 7.567519 6.948778 39 C 7.734447 6.993266 8.300386 8.866245 8.271050 40 C 7.523600 7.155566 8.513327 9.264565 8.834261 41 C 6.314956 6.219537 7.577366 8.474208 8.223727 42 H 6.454206 6.689386 8.030949 9.040505 8.911510 43 H 8.446087 8.184165 9.551722 10.326427 9.896207 44 H 8.778412 7.929067 9.210517 9.681765 8.985198 45 H 7.264235 6.025097 7.171271 7.464103 6.699091 46 H 4.813557 3.765850 4.981436 5.564574 5.150678 26 27 28 29 30 26 C 0.000000 27 C 1.395664 0.000000 28 H 2.151495 1.086541 0.000000 29 H 1.087102 2.151937 2.471028 0.000000 30 H 2.158384 3.406264 4.299512 2.488855 0.000000 31 H 3.399185 3.872872 4.959315 4.301362 2.489178 32 H 3.870698 3.394355 4.294870 4.957723 4.300475 33 H 4.699871 3.680657 3.948409 5.538625 5.992643 34 H 5.912799 4.753857 4.436109 6.443126 7.626522 35 H 6.615739 5.264509 4.630760 7.060283 8.609168 36 C 5.712279 4.563295 3.681225 5.867414 7.804799 37 C 4.927225 4.014136 3.128592 4.919990 6.963144 38 C 5.667437 5.000095 4.084692 5.407662 7.619475 39 C 6.958560 6.222451 5.237657 6.675674 8.955106 40 C 7.536163 6.591902 5.586035 7.401657 9.626053 41 C 6.994800 5.877392 4.928478 7.051693 9.113615 42 H 7.727575 6.518892 5.610736 7.870473 9.851490 43 H 8.585817 7.637811 6.616762 8.424507 10.683651 44 H 7.665943 7.062360 6.086190 7.261318 9.585658 45 H 5.451805 5.043661 4.230153 5.042426 7.241597 46 H 3.984854 3.118750 2.389782 4.070375 5.962101 31 32 33 34 35 31 H 0.000000 32 H 2.473946 0.000000 33 H 5.081817 3.282397 0.000000 34 H 7.256754 5.554045 2.426513 0.000000 35 H 8.338365 6.409286 4.100437 2.550718 0.000000 36 C 8.135416 6.727989 4.473828 2.820409 2.121921 37 C 7.622540 6.607255 4.515150 3.211169 3.398266 38 C 8.608220 7.842841 5.802429 4.386527 4.538780 39 C 9.920399 9.012795 6.837675 5.091024 4.766134 40 C 10.323733 9.106676 6.812897 4.853035 3.959041 41 C 9.515434 8.064985 5.753677 3.821050 2.571109 42 H 10.060216 8.406498 6.093204 4.125801 2.317850 43 H 11.388063 10.120044 7.791729 5.732331 4.629882 44 H 10.728751 9.968234 7.830217 6.089700 5.830284 45 H 8.472953 8.014845 6.164649 5.019214 5.498382 46 H 6.593766 5.710254 3.798619 3.052128 3.763101 36 37 38 39 40 36 C 0.000000 37 C 1.400924 0.000000 38 C 2.428876 1.395129 0.000000 39 C 2.811778 2.420468 1.396400 0.000000 40 C 2.430705 2.787597 2.412518 1.395478 0.000000 41 C 1.400662 2.410872 2.785269 2.419242 1.396244 42 H 2.154345 3.396721 3.872508 3.403015 2.154734 43 H 3.411509 3.874526 3.400248 2.157168 1.086968 44 H 3.898543 3.405774 2.158291 1.086769 2.157599 45 H 3.409882 2.151551 1.086958 2.157144 3.399567 46 H 2.154313 1.086308 2.153380 3.403359 3.873826 41 42 43 44 45 41 C 0.000000 42 H 1.087242 0.000000 43 H 2.152927 2.476082 0.000000 44 H 3.405196 4.301506 2.488769 0.000000 45 H 3.872199 4.959441 4.301682 2.488164 0.000000 46 H 3.396055 4.294902 4.960728 4.301047 2.474587 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303429 -0.397564 1.516645 2 6 0 0.363763 -1.325828 2.237003 3 6 0 -0.963702 -1.241547 2.163002 4 6 0 -1.705796 -0.210595 1.348020 5 6 0 -0.775497 0.833066 0.751587 6 6 0 0.566334 0.710744 0.769594 7 6 0 1.528905 1.698120 0.163546 8 8 0 2.266142 2.400866 0.822387 9 8 0 1.566957 1.598490 -1.175487 10 6 0 2.527781 2.447514 -1.824275 11 1 0 2.438706 2.227316 -2.888240 12 1 0 2.301302 3.498896 -1.627708 13 1 0 3.536652 2.224814 -1.467658 14 6 0 -1.503395 2.029554 0.224999 15 8 0 -2.714121 2.136450 0.253256 16 8 0 -0.695469 3.012614 -0.226520 17 6 0 -1.365234 4.196298 -0.687343 18 1 0 -0.571565 4.883426 -0.981546 19 1 0 -2.010951 3.963994 -1.538295 20 1 0 -1.971950 4.628373 0.112451 21 1 0 -2.408660 0.314805 2.008035 22 6 0 -2.563163 -0.909870 0.282123 23 6 0 -3.922087 -1.142808 0.521067 24 6 0 -4.702750 -1.833525 -0.406298 25 6 0 -4.134359 -2.296261 -1.594275 26 6 0 -2.781522 -2.061700 -1.845622 27 6 0 -2.001547 -1.376880 -0.912594 28 1 0 -0.952006 -1.190260 -1.122851 29 1 0 -2.330382 -2.410654 -2.771091 30 1 0 -4.741894 -2.829959 -2.320323 31 1 0 -5.757284 -2.002266 -0.203743 32 1 0 -4.374913 -0.770604 1.437132 33 1 0 -1.585918 -1.955868 2.698398 34 1 0 0.832166 -2.105523 2.834179 35 1 0 1.916495 0.131632 2.263628 36 6 0 2.291942 -1.152874 0.616924 37 6 0 1.862626 -2.202493 -0.205616 38 6 0 2.766746 -2.877349 -1.026300 39 6 0 4.114936 -2.513717 -1.035617 40 6 0 4.552821 -1.472134 -0.216640 41 6 0 3.646987 -0.798516 0.605066 42 1 0 3.992577 0.013831 1.239695 43 1 0 5.601506 -1.186273 -0.210160 44 1 0 4.819480 -3.042222 -1.672302 45 1 0 2.417551 -3.691409 -1.656257 46 1 0 0.817717 -2.499237 -0.192414 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2727951 0.1794413 0.1339945 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2327.3347969587 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.47D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133847/Gau-95070.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000416 -0.000036 -0.000092 Ang= 0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.26195711 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028587 -0.000012437 0.000026364 2 6 0.000028518 -0.000003919 -0.000018790 3 6 -0.000001419 -0.000010658 0.000000715 4 6 -0.000025917 -0.000003233 0.000006479 5 6 0.000004489 0.000005519 -0.000002040 6 6 -0.000011467 -0.000006072 -0.000052626 7 6 0.000089069 -0.000005193 0.000040154 8 8 -0.000023361 0.000003894 0.000027172 9 8 -0.000037031 -0.000000788 -0.000014888 10 6 0.000023129 0.000012749 0.000016196 11 1 0.000003440 0.000005476 -0.000004077 12 1 -0.000004328 -0.000012250 0.000000232 13 1 -0.000011642 0.000001876 -0.000007287 14 6 -0.000004003 0.000042575 0.000025695 15 8 -0.000029140 -0.000005643 -0.000009510 16 8 -0.000002611 -0.000034104 -0.000004167 17 6 0.000003812 0.000015059 -0.000025214 18 1 0.000000672 0.000000751 -0.000008203 19 1 0.000006355 -0.000000219 0.000011721 20 1 -0.000000025 -0.000011228 0.000002751 21 1 0.000011060 0.000007318 0.000001876 22 6 0.000019526 0.000020067 -0.000018612 23 6 -0.000004060 0.000013808 -0.000010845 24 6 -0.000014430 0.000006889 -0.000018432 25 6 -0.000013984 -0.000022766 -0.000004133 26 6 0.000003078 -0.000021023 0.000013574 27 6 0.000011047 0.000002849 0.000016958 28 1 -0.000008107 0.000000506 -0.000000194 29 1 -0.000000635 0.000004813 -0.000003223 30 1 0.000003204 0.000004250 -0.000000295 31 1 0.000002996 0.000000348 0.000003694 32 1 0.000001090 -0.000002124 0.000001151 33 1 -0.000001901 -0.000004478 0.000006500 34 1 -0.000011075 -0.000002826 0.000003978 35 1 -0.000008857 0.000008848 -0.000000431 36 6 0.000040848 0.000038035 0.000003218 37 6 -0.000024154 -0.000019864 -0.000012662 38 6 -0.000015222 -0.000017050 -0.000029877 39 6 0.000018141 -0.000007545 0.000025484 40 6 0.000018954 -0.000015498 0.000022799 41 6 -0.000004577 0.000021383 -0.000019075 42 1 -0.000008257 -0.000005243 0.000005102 43 1 -0.000001959 -0.000000870 -0.000005606 44 1 0.000000164 0.000003323 -0.000004762 45 1 -0.000003176 0.000003344 0.000006884 46 1 0.000010332 0.000001349 0.000006256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089069 RMS 0.000017037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059372 RMS 0.000010588 Search for a local minimum. Step number 25 out of a maximum of 248 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 15 16 17 18 19 20 21 22 23 24 25 DE= -1.13D-06 DEPred=-7.40D-07 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 3.61D-02 DXNew= 2.6657D+00 1.0837D-01 Trust test= 1.53D+00 RLast= 3.61D-02 DXMaxT set to 1.59D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 -1 ITU= 1 0 -1 1 0 Eigenvalues --- 0.00055 0.00198 0.00489 0.00921 0.01001 Eigenvalues --- 0.01163 0.01397 0.01500 0.01506 0.01678 Eigenvalues --- 0.01811 0.01904 0.01951 0.02163 0.02173 Eigenvalues --- 0.02195 0.02667 0.02766 0.02813 0.02823 Eigenvalues --- 0.02829 0.02842 0.02848 0.02849 0.02858 Eigenvalues --- 0.02860 0.02862 0.02863 0.02864 0.02866 Eigenvalues --- 0.02868 0.02869 0.02954 0.04817 0.05529 Eigenvalues --- 0.05994 0.06283 0.06600 0.06693 0.06740 Eigenvalues --- 0.07221 0.10306 0.10333 0.10749 0.10760 Eigenvalues --- 0.15355 0.15886 0.15970 0.15985 0.15995 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16005 0.16014 Eigenvalues --- 0.16033 0.16054 0.16158 0.16384 0.17685 Eigenvalues --- 0.18759 0.20642 0.21152 0.21944 0.21990 Eigenvalues --- 0.21999 0.22006 0.23391 0.23535 0.23766 Eigenvalues --- 0.23843 0.24412 0.24814 0.25033 0.25603 Eigenvalues --- 0.25713 0.26175 0.28061 0.28632 0.29809 Eigenvalues --- 0.30067 0.31150 0.31865 0.31888 0.31930 Eigenvalues --- 0.31938 0.31952 0.32016 0.32036 0.32070 Eigenvalues --- 0.32282 0.32875 0.33181 0.33208 0.33235 Eigenvalues --- 0.33246 0.33252 0.33255 0.33268 0.33309 Eigenvalues --- 0.33324 0.33617 0.33986 0.35723 0.38540 Eigenvalues --- 0.43315 0.44274 0.44972 0.50218 0.50379 Eigenvalues --- 0.50435 0.50530 0.50694 0.51145 0.52876 Eigenvalues --- 0.55350 0.55904 0.56412 0.56488 0.56677 Eigenvalues --- 0.56758 0.56863 0.56949 0.57791 0.75832 Eigenvalues --- 0.96864 0.98233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-2.89727390D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.73582 -1.24334 0.38594 0.12158 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00231115 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84312 -0.00001 -0.00007 0.00001 -0.00006 2.84306 R2 2.88438 -0.00000 0.00011 -0.00001 0.00010 2.88448 R3 2.08203 -0.00000 -0.00002 -0.00000 -0.00003 2.08200 R4 2.90130 -0.00001 0.00006 -0.00001 0.00005 2.90135 R5 2.51748 -0.00000 0.00000 0.00000 0.00000 2.51749 R6 2.05620 0.00001 0.00005 -0.00001 0.00004 2.05624 R7 2.85202 -0.00000 -0.00004 -0.00000 -0.00004 2.85198 R8 2.05629 0.00001 0.00003 -0.00001 0.00001 2.05631 R9 2.87239 -0.00001 -0.00002 0.00000 -0.00001 2.87238 R10 2.07499 0.00000 -0.00002 0.00001 -0.00001 2.07498 R11 2.90317 -0.00000 -0.00003 0.00005 0.00002 2.90320 R12 2.54644 -0.00004 -0.00003 0.00000 -0.00002 2.54641 R13 2.82747 -0.00002 -0.00027 0.00009 -0.00018 2.82730 R14 2.84637 -0.00006 -0.00032 0.00005 -0.00027 2.84611 R15 2.29230 -0.00000 -0.00002 0.00005 0.00002 2.29232 R16 2.53842 0.00000 0.00011 -0.00008 0.00003 2.53845 R17 2.71553 -0.00001 -0.00007 0.00001 -0.00006 2.71547 R18 2.06010 0.00001 0.00003 -0.00002 0.00002 2.06012 R19 2.06606 0.00001 0.00003 -0.00001 0.00002 2.06608 R20 2.06542 0.00001 0.00005 -0.00000 0.00005 2.06547 R21 2.29746 -0.00003 0.00003 -0.00002 0.00001 2.29747 R22 2.55149 0.00003 -0.00001 0.00006 0.00005 2.55154 R23 2.71362 0.00001 0.00002 0.00000 0.00002 2.71364 R24 2.06025 0.00001 0.00002 -0.00001 0.00001 2.06026 R25 2.06580 0.00000 0.00002 -0.00002 0.00000 2.06581 R26 2.06531 0.00001 0.00004 0.00000 0.00004 2.06535 R27 2.64429 -0.00002 -0.00008 0.00002 -0.00006 2.64423 R28 2.64620 -0.00002 -0.00000 -0.00000 -0.00000 2.64619 R29 2.63651 -0.00002 -0.00002 0.00001 -0.00001 2.63650 R30 2.05517 0.00000 0.00000 -0.00000 -0.00000 2.05517 R31 2.63783 -0.00002 -0.00006 0.00000 -0.00005 2.63778 R32 2.05411 0.00000 0.00002 -0.00000 0.00001 2.05412 R33 2.63775 -0.00002 -0.00002 0.00001 -0.00002 2.63774 R34 2.05370 0.00000 0.00002 -0.00000 0.00001 2.05372 R35 2.63742 -0.00002 -0.00005 0.00000 -0.00005 2.63738 R36 2.05432 0.00001 0.00002 -0.00000 0.00001 2.05434 R37 2.05326 0.00000 -0.00000 -0.00000 -0.00001 2.05326 R38 2.64736 -0.00003 -0.00005 -0.00001 -0.00006 2.64730 R39 2.64687 -0.00000 -0.00000 0.00004 0.00004 2.64691 R40 2.63641 -0.00001 -0.00001 0.00002 0.00001 2.63642 R41 2.05282 0.00001 -0.00000 0.00001 0.00001 2.05283 R42 2.63881 -0.00003 -0.00007 -0.00001 -0.00008 2.63874 R43 2.05405 0.00001 0.00002 -0.00000 0.00001 2.05407 R44 2.63707 -0.00001 -0.00003 0.00002 -0.00001 2.63707 R45 2.05370 0.00000 0.00001 -0.00000 0.00001 2.05371 R46 2.63852 -0.00003 -0.00005 -0.00001 -0.00007 2.63845 R47 2.05407 0.00001 0.00002 -0.00000 0.00002 2.05409 R48 2.05459 0.00000 0.00000 -0.00000 0.00000 2.05459 A1 1.96139 0.00000 -0.00005 -0.00001 -0.00005 1.96133 A2 1.89575 -0.00001 0.00005 -0.00007 -0.00002 1.89573 A3 1.95971 0.00002 0.00017 0.00003 0.00020 1.95991 A4 1.82531 0.00001 0.00005 0.00002 0.00007 1.82538 A5 1.96203 -0.00003 -0.00010 -0.00003 -0.00013 1.96190 A6 1.84975 0.00000 -0.00013 0.00005 -0.00008 1.84966 A7 2.16123 0.00000 0.00005 0.00001 0.00006 2.16129 A8 2.02198 -0.00000 -0.00003 -0.00001 -0.00003 2.02194 A9 2.09991 0.00000 -0.00003 -0.00000 -0.00003 2.09989 A10 2.16902 -0.00001 -0.00007 -0.00000 -0.00008 2.16894 A11 2.09546 0.00001 0.00005 -0.00002 0.00003 2.09549 A12 2.01857 0.00001 0.00003 0.00002 0.00005 2.01862 A13 1.96057 0.00000 -0.00001 -0.00003 -0.00003 1.96053 A14 1.89338 0.00000 -0.00003 0.00003 0.00000 1.89338 A15 1.91574 0.00001 0.00039 -0.00009 0.00031 1.91604 A16 1.87454 -0.00000 -0.00002 0.00001 -0.00001 1.87452 A17 1.96259 -0.00001 -0.00023 0.00005 -0.00018 1.96241 A18 1.85210 0.00000 -0.00012 0.00003 -0.00009 1.85201 A19 2.14347 0.00001 -0.00000 0.00002 0.00001 2.14349 A20 1.97079 0.00001 0.00009 -0.00005 0.00004 1.97083 A21 2.16727 -0.00002 -0.00010 0.00003 -0.00007 2.16720 A22 2.15715 -0.00000 -0.00005 -0.00001 -0.00006 2.15710 A23 1.94369 0.00002 0.00010 0.00003 0.00012 1.94381 A24 2.17910 -0.00002 -0.00003 -0.00004 -0.00007 2.17903 A25 2.15271 -0.00004 -0.00008 -0.00011 -0.00019 2.15252 A26 1.95042 0.00002 0.00010 0.00006 0.00016 1.95058 A27 2.17387 0.00002 -0.00006 0.00005 -0.00001 2.17386 A28 2.00996 0.00003 0.00006 0.00003 0.00009 2.01005 A29 1.84073 0.00000 0.00005 -0.00002 0.00002 1.84076 A30 1.92676 -0.00000 0.00003 -0.00000 0.00002 1.92678 A31 1.92782 0.00000 -0.00000 0.00003 0.00003 1.92785 A32 1.93134 0.00000 0.00003 0.00002 0.00005 1.93139 A33 1.93126 -0.00000 -0.00005 -0.00001 -0.00006 1.93120 A34 1.90550 -0.00000 -0.00004 -0.00001 -0.00006 1.90544 A35 2.14910 -0.00001 -0.00001 -0.00002 -0.00003 2.14906 A36 1.99196 0.00001 0.00013 -0.00008 0.00004 1.99200 A37 2.14082 0.00000 -0.00012 0.00009 -0.00002 2.14080 A38 2.01350 0.00002 0.00009 -0.00002 0.00007 2.01357 A39 1.84064 0.00000 0.00004 -0.00003 0.00001 1.84065 A40 1.92852 -0.00000 -0.00002 0.00004 0.00002 1.92854 A41 1.92833 -0.00000 -0.00006 0.00001 -0.00005 1.92828 A42 1.93251 0.00000 0.00006 0.00002 0.00007 1.93258 A43 1.93097 -0.00000 0.00001 -0.00003 -0.00002 1.93095 A44 1.90260 -0.00000 -0.00002 -0.00002 -0.00004 1.90257 A45 2.09355 -0.00000 0.00010 -0.00004 0.00006 2.09361 A46 2.11756 -0.00000 -0.00011 0.00005 -0.00006 2.11750 A47 2.07107 0.00000 0.00002 -0.00001 0.00001 2.07108 A48 2.10867 -0.00000 -0.00001 0.00000 -0.00001 2.10866 A49 2.08429 0.00000 -0.00001 0.00001 -0.00001 2.08428 A50 2.09017 0.00000 0.00002 -0.00001 0.00001 2.09018 A51 2.09667 -0.00000 -0.00000 -0.00000 -0.00000 2.09667 A52 2.08958 0.00000 -0.00000 -0.00000 -0.00000 2.08958 A53 2.09689 0.00000 0.00000 0.00000 0.00001 2.09690 A54 2.08540 0.00000 0.00001 -0.00000 0.00001 2.08541 A55 2.09872 -0.00000 -0.00001 0.00001 -0.00000 2.09871 A56 2.09905 -0.00000 -0.00000 -0.00001 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0.00000 0.00002 -0.00001 0.00002 2.09662 A76 2.09732 -0.00000 0.00000 -0.00001 -0.00001 2.09731 A77 2.08924 0.00000 -0.00003 0.00002 -0.00001 2.08923 A78 2.10663 -0.00000 -0.00001 0.00001 0.00000 2.10664 A79 2.08471 0.00000 0.00003 -0.00002 0.00001 2.08473 A80 2.09182 0.00000 -0.00003 0.00001 -0.00002 2.09181 D1 0.06945 0.00000 0.00089 -0.00001 0.00088 0.07033 D2 -3.08465 -0.00000 0.00097 -0.00003 0.00094 -3.08371 D3 2.08035 0.00001 0.00095 -0.00003 0.00092 2.08127 D4 -1.07374 0.00000 0.00103 -0.00005 0.00098 -1.07276 D5 -2.16297 0.00002 0.00092 0.00001 0.00093 -2.16204 D6 0.96612 0.00002 0.00100 -0.00001 0.00099 0.96711 D7 -0.00883 -0.00001 -0.00091 -0.00003 -0.00094 -0.00977 D8 3.04996 -0.00001 -0.00067 -0.00034 -0.00101 3.04896 D9 -2.06199 -0.00001 -0.00097 0.00003 -0.00094 -2.06293 D10 0.99680 -0.00001 -0.00073 -0.00027 -0.00100 0.99580 D11 2.22236 -0.00000 -0.00079 -0.00003 -0.00082 2.22154 D12 -1.00203 -0.00000 -0.00055 -0.00033 -0.00088 -1.00291 D13 0.77240 -0.00001 -0.00230 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0.00018 0.00076 2.26196 D32 -0.82100 0.00001 0.00067 0.00027 0.00094 -0.82006 D33 -1.99083 0.00000 0.00030 0.00024 0.00054 -1.99029 D34 1.21016 0.00000 0.00039 0.00033 0.00072 1.21088 D35 1.69717 0.00001 0.00162 0.00001 0.00162 1.69879 D36 -1.39561 0.00001 0.00148 0.00003 0.00152 -1.39409 D37 -2.38996 0.00001 0.00174 -0.00006 0.00168 -2.38828 D38 0.80045 0.00001 0.00160 -0.00003 0.00158 0.80202 D39 -0.34540 -0.00000 0.00152 -0.00001 0.00151 -0.34389 D40 2.84501 0.00000 0.00139 0.00002 0.00141 2.84641 D41 -0.12164 0.00001 0.00016 -0.00004 0.00012 -0.12152 D42 3.11395 0.00001 -0.00012 0.00030 0.00018 3.11413 D43 2.95383 0.00000 0.00006 -0.00014 -0.00008 2.95375 D44 -0.09377 0.00000 -0.00021 0.00020 -0.00002 -0.09378 D45 -0.02200 0.00001 -0.00033 -0.00010 -0.00043 -0.02243 D46 3.06585 -0.00000 -0.00035 -0.00027 -0.00062 3.06523 D47 -3.10326 0.00001 -0.00024 -0.00001 -0.00025 -3.10351 D48 -0.01541 -0.00000 -0.00026 -0.00018 -0.00044 -0.01584 D49 -1.12009 0.00001 0.00089 -0.00000 0.00089 -1.11920 D50 1.90699 -0.00001 0.00056 -0.00001 0.00056 1.90755 D51 1.93746 0.00001 0.00114 -0.00031 0.00082 1.93828 D52 -1.31865 -0.00001 0.00081 -0.00031 0.00049 -1.31816 D53 -3.07321 0.00001 0.00004 -0.00010 -0.00007 -3.07327 D54 -0.04778 -0.00002 -0.00030 -0.00012 -0.00042 -0.04819 D55 3.12273 0.00001 0.00082 0.00053 0.00135 3.12408 D56 -1.07367 0.00001 0.00089 0.00054 0.00143 -1.07224 D57 1.03549 0.00001 0.00085 0.00054 0.00139 1.03688 D58 -3.09882 0.00000 -0.00015 0.00002 -0.00012 -3.09895 D59 -0.01068 -0.00001 -0.00016 -0.00015 -0.00032 -0.01100 D60 3.11269 0.00001 0.00112 0.00065 0.00177 3.11446 D61 -1.08144 0.00002 0.00119 0.00068 0.00187 -1.07957 D62 1.02557 0.00001 0.00111 0.00070 0.00181 1.02738 D63 -3.08704 0.00000 -0.00009 0.00001 -0.00008 -3.08712 D64 0.06574 0.00000 -0.00012 0.00004 -0.00009 0.06566 D65 0.00703 -0.00000 0.00004 -0.00002 0.00002 0.00705 D66 -3.12337 -0.00000 0.00000 0.00001 0.00001 -3.12335 D67 3.09260 -0.00000 0.00010 -0.00001 0.00009 3.09269 D68 -0.06649 0.00000 0.00011 0.00001 0.00012 -0.06637 D69 -0.00079 0.00000 -0.00003 0.00002 -0.00002 -0.00081 D70 3.12330 0.00000 -0.00002 0.00004 0.00002 3.12332 D71 -0.00642 0.00000 -0.00003 0.00001 -0.00001 -0.00643 D72 -3.13880 0.00000 0.00001 -0.00001 -0.00000 -3.13880 D73 3.12395 -0.00000 0.00001 -0.00001 -0.00001 3.12394 D74 -0.00843 0.00000 0.00004 -0.00004 0.00001 -0.00843 D75 -0.00054 0.00000 0.00001 -0.00001 0.00000 -0.00054 D76 -3.13599 0.00000 0.00006 -0.00001 0.00004 -3.13595 D77 3.13180 0.00000 -0.00003 0.00002 -0.00001 3.13179 D78 -0.00365 0.00000 0.00002 0.00001 0.00003 -0.00362 D79 0.00673 -0.00000 -0.00001 0.00001 -0.00000 0.00673 D80 -3.13308 -0.00000 0.00000 -0.00000 0.00000 -3.13307 D81 -3.14100 -0.00000 -0.00005 0.00001 -0.00004 -3.14104 D82 0.00238 -0.00000 -0.00004 0.00001 -0.00004 0.00234 D83 -0.00609 -0.00000 0.00002 -0.00001 0.00001 -0.00608 D84 -3.13019 -0.00000 0.00001 -0.00003 -0.00002 -3.13021 D85 3.13373 -0.00000 0.00001 -0.00000 0.00000 3.13373 D86 0.00963 -0.00000 -0.00000 -0.00003 -0.00003 0.00960 D87 3.13431 0.00000 -0.00007 0.00002 -0.00005 3.13425 D88 -0.02082 0.00000 -0.00006 0.00004 -0.00002 -0.02083 D89 -0.00581 -0.00000 -0.00016 -0.00001 -0.00017 -0.00597 D90 3.12225 0.00000 -0.00015 0.00002 -0.00013 3.12212 D91 -3.13327 0.00000 0.00009 0.00000 0.00009 -3.13318 D92 0.00242 0.00000 0.00021 0.00005 0.00025 0.00267 D93 0.00686 0.00000 0.00017 0.00003 0.00020 0.00706 D94 -3.14064 0.00001 0.00030 0.00007 0.00037 -3.14028 D95 0.00142 -0.00000 0.00003 -0.00001 0.00002 0.00144 D96 3.13849 -0.00000 -0.00000 -0.00007 -0.00007 3.13843 D97 -3.12659 -0.00000 0.00002 -0.00003 -0.00002 -3.12660 D98 0.01049 -0.00000 -0.00002 -0.00009 -0.00010 0.01038 D99 0.00203 0.00000 0.00008 0.00001 0.00009 0.00212 D100 3.13755 0.00000 0.00003 0.00004 0.00007 3.13762 D101 -3.13503 0.00000 0.00012 0.00006 0.00018 -3.13485 D102 0.00049 0.00000 0.00007 0.00009 0.00016 0.00065 D103 -0.00099 -0.00000 -0.00007 0.00001 -0.00005 -0.00104 D104 3.13296 -0.00000 -0.00016 0.00004 -0.00011 3.13285 D105 -3.13651 -0.00000 -0.00002 -0.00002 -0.00003 -3.13654 D106 -0.00256 -0.00000 -0.00011 0.00002 -0.00009 -0.00265 D107 -0.00351 -0.00000 -0.00006 -0.00003 -0.00010 -0.00361 D108 -3.13917 -0.00000 -0.00019 -0.00007 -0.00026 -3.13943 D109 -3.13750 -0.00000 0.00003 -0.00006 -0.00004 -3.13753 D110 0.01003 -0.00000 -0.00010 -0.00011 -0.00020 0.00982 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.009638 0.001800 NO RMS Displacement 0.002311 0.001200 NO Predicted change in Energy=-7.391507D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011826 -0.004990 0.165397 2 6 0 0.045138 0.068754 1.667702 3 6 0 1.167389 0.070237 2.385545 4 6 0 2.554360 0.001736 1.794515 5 6 0 2.531480 -0.242439 0.294430 6 6 0 1.402922 -0.176857 -0.438931 7 6 0 1.332678 -0.376857 -1.930035 8 8 0 0.802980 -1.336520 -2.449588 9 8 0 1.794881 0.692834 -2.598280 10 6 0 1.680100 0.616288 -4.028605 11 1 0 2.079034 1.559168 -4.403166 12 1 0 2.259575 -0.227506 -4.412756 13 1 0 0.634049 0.496644 -4.322050 14 6 0 3.866915 -0.638059 -0.251954 15 8 0 4.865847 -0.728081 0.435157 16 8 0 3.855238 -0.951411 -1.565257 17 6 0 5.112398 -1.387846 -2.104848 18 1 0 4.914176 -1.621558 -3.151135 19 1 0 5.860901 -0.595599 -2.020444 20 1 0 5.469900 -2.273436 -1.573407 21 1 0 3.088262 -0.839457 2.256053 22 6 0 3.342939 1.265325 2.170970 23 6 0 4.221515 1.242112 3.259783 24 6 0 4.897677 2.395921 3.657333 25 6 0 4.709506 3.592469 2.963597 26 6 0 3.841464 3.623932 1.870961 27 6 0 3.160902 2.469787 1.480328 28 1 0 2.495666 2.502575 0.621871 29 1 0 3.693505 4.548478 1.318576 30 1 0 5.239237 4.491124 3.268386 31 1 0 5.578111 2.357107 4.504126 32 1 0 4.385184 0.309276 3.794374 33 1 0 1.120469 0.141016 3.470377 34 1 0 -0.922460 0.135031 2.161007 35 1 0 -0.533486 -0.915592 -0.130052 36 6 0 -0.756393 1.168821 -0.458491 37 6 0 -0.566200 2.479919 -0.003135 38 6 0 -1.262466 3.541148 -0.582282 39 6 0 -2.161239 3.307003 -1.624972 40 6 0 -2.360585 2.003842 -2.082557 41 6 0 -1.664000 0.942678 -1.501094 42 1 0 -1.821263 -0.070619 -1.862469 43 1 0 -3.063931 1.809387 -2.888168 44 1 0 -2.706101 4.133583 -2.073271 45 1 0 -1.105315 4.552028 -0.214968 46 1 0 0.121186 2.666773 0.817022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504483 0.000000 3 C 2.504005 1.332197 0.000000 4 C 3.019693 2.513318 1.509204 0.000000 5 C 2.534105 2.857379 2.516202 1.520000 0.000000 6 C 1.526401 2.518294 2.845030 2.519124 1.347503 7 C 2.504749 3.847082 4.341825 3.938033 2.530501 8 O 3.039251 4.416017 5.048789 4.782329 3.422625 9 O 3.362165 4.652922 5.061609 4.511216 3.128112 10 C 4.556180 5.951539 6.457737 5.920366 4.488974 11 H 5.252781 6.573698 7.009609 6.408025 5.051525 12 H 5.105034 6.477922 6.891910 6.218494 4.715056 13 H 4.558068 6.033825 6.742263 6.429999 5.045629 14 C 3.928953 4.334817 3.839990 2.513995 1.496140 15 O 4.914992 5.039181 4.256749 2.779111 2.388497 16 O 4.320034 5.099963 4.886423 3.726773 2.390274 17 C 5.751708 6.483128 6.152458 4.866162 3.705352 18 H 6.135610 7.055910 6.896042 5.715178 4.410343 19 H 6.272033 6.918590 6.471872 5.083693 4.070431 20 H 6.161158 6.739339 6.299025 5.001968 4.030891 21 H 3.812038 3.229799 2.129334 1.098031 2.124712 22 C 4.090519 3.544087 2.491444 1.536305 2.540319 23 C 5.371403 4.620996 3.386039 2.542626 3.722019 24 C 6.467575 5.737723 4.576166 3.833190 4.885585 25 C 6.545214 5.987673 5.028603 4.347962 5.155072 26 C 5.544741 5.205064 4.477077 3.844839 4.376109 27 C 4.215477 3.938026 3.248284 2.560836 3.026333 28 H 3.558892 3.608647 3.284986 2.762741 2.764706 29 H 5.968137 5.787952 5.251126 4.711373 5.035083 30 H 7.561046 7.007011 6.074833 5.434655 6.211520 31 H 7.442285 6.625379 5.401169 4.693915 5.810434 32 H 5.691617 4.839069 3.520816 2.728725 3.998777 33 H 3.489026 2.100285 1.088151 2.209968 3.496374 34 H 2.207930 1.088113 2.102876 3.498623 3.944148 35 H 1.101748 2.129710 3.192658 3.752364 3.166597 36 C 1.535328 2.524539 3.605048 4.171236 3.656318 37 C 2.556813 2.996523 3.810209 4.371594 4.134658 38 C 3.841606 4.339329 5.172950 5.722304 5.429381 39 C 4.347060 5.118209 6.135199 6.697354 6.189043 40 C 3.836280 4.857625 6.012434 6.572427 5.884569 41 C 2.546303 3.704884 4.887114 5.435161 4.714920 42 H 2.734367 3.995621 5.195913 5.703056 4.860876 43 H 4.698564 5.783777 6.981459 7.533944 6.756297 44 H 5.433834 6.171469 7.169083 7.726861 7.224115 45 H 4.707345 4.996772 5.658118 6.175467 6.039261 46 H 2.752252 2.734802 3.208863 3.738750 3.813939 6 7 8 9 10 6 C 0.000000 7 C 1.506096 0.000000 8 O 2.397392 1.213041 0.000000 9 O 2.360674 1.343288 2.263682 0.000000 10 C 3.686688 2.347560 2.660093 1.436963 0.000000 11 H 4.380191 3.228253 3.718843 2.022101 1.090168 12 H 4.065428 2.654308 2.684327 2.086933 1.093322 13 H 4.015393 2.640610 2.625860 2.087440 1.092999 14 C 2.513748 3.050662 3.834728 3.401448 4.540776 15 O 3.613824 4.266236 5.019844 4.544400 5.646369 16 O 2.807561 2.612754 3.201035 2.831210 3.641015 17 C 4.242875 3.916496 4.323490 3.946977 4.415662 18 H 4.666059 3.983402 4.180352 3.923271 4.029536 19 H 4.748695 4.534405 5.129882 4.304239 4.793796 20 H 4.714127 4.565173 4.840005 4.832690 5.361072 21 H 3.246898 4.562828 5.254773 5.252171 6.602957 22 C 3.557407 4.853468 5.879673 5.046779 6.451435 23 C 4.861936 6.156350 7.136711 6.364523 7.744097 24 C 5.967569 7.184441 8.245735 7.187527 8.520184 25 C 6.059580 7.148856 8.298099 6.916458 8.180821 26 C 5.072286 6.062003 7.246075 5.723107 6.965794 27 C 3.711977 4.803786 5.957517 4.653882 5.998048 28 H 3.082004 4.019440 5.199779 3.759739 5.084305 29 H 5.537544 6.354990 7.562235 5.814854 6.936012 30 H 7.088834 8.122932 9.291773 7.791558 8.995993 31 H 6.948884 8.179040 9.208632 8.217470 9.541092 32 H 5.201066 6.523606 7.384301 6.908171 8.283160 33 H 3.932368 5.429335 6.109820 6.130900 7.534840 34 H 3.502050 4.699394 5.138112 5.508711 6.731733 35 H 2.095426 2.648158 2.709902 3.755060 4.737651 36 C 2.544381 2.986433 3.559895 3.363668 4.357466 37 C 3.335539 3.934444 4.735504 3.937404 4.972262 38 C 4.576943 4.888964 5.616453 4.639452 5.393574 39 C 5.123204 5.086389 5.570359 4.840671 5.270037 40 C 4.649833 4.396725 4.615288 4.387780 4.694630 41 C 3.433302 3.302309 3.490040 3.637321 4.204504 42 H 3.526063 3.169494 2.972183 3.768392 4.174151 43 H 5.467788 5.002785 5.004208 4.993874 5.022939 44 H 6.175357 6.056098 6.509785 5.689748 5.952601 45 H 5.357589 5.760136 6.581042 5.383743 6.147553 46 H 3.362513 4.275244 5.211712 4.285088 5.487695 11 12 13 14 15 11 H 0.000000 12 H 1.795798 0.000000 13 H 1.795416 1.781840 0.000000 14 C 5.025623 4.479327 5.320212 0.000000 15 O 6.033838 5.526797 6.483755 1.215767 0.000000 16 O 4.184690 3.343416 4.480271 1.350219 2.252302 17 C 4.813362 3.848562 5.340683 2.355128 2.635850 18 H 4.441017 3.252995 4.917042 3.235626 3.696231 19 H 4.962147 4.339148 5.814668 2.665585 2.652859 20 H 5.847595 4.749097 6.214004 2.643910 2.605251 21 H 7.149625 6.747905 7.147011 2.633811 2.547131 22 C 6.700976 6.837228 7.077307 3.125377 3.050568 23 C 7.963136 8.054616 8.420797 3.999135 3.503618 24 C 8.580009 8.886411 9.244259 5.054704 4.488075 25 C 8.082258 8.660540 8.903602 5.380251 5.008454 26 C 6.836233 7.537974 7.643351 4.761511 4.695840 27 C 6.051047 6.543411 6.629168 3.627391 3.771682 28 H 5.129776 5.732064 5.650817 3.536591 4.011204 29 H 6.654384 7.596996 7.589090 5.421882 5.476942 30 H 8.799771 9.494410 9.735417 6.370603 5.950354 31 H 9.603130 9.859194 10.286227 5.875331 5.155795 32 H 8.606987 8.494901 8.943292 4.187937 3.548449 33 H 8.057462 7.973529 7.815689 4.691020 4.898546 34 H 7.357004 7.312397 6.677089 5.418318 6.101477 35 H 5.586520 5.159090 4.574975 4.410829 5.432073 36 C 4.873652 5.165463 4.160798 4.968144 6.000536 37 C 5.215872 5.895754 4.901735 5.425514 6.323804 38 C 5.449131 6.424956 5.181857 6.624609 7.537753 39 C 5.362203 6.309366 4.794371 7.333985 8.360979 40 C 5.029233 5.635125 4.031726 7.008032 8.125491 41 C 4.776232 5.024097 3.665757 5.886434 7.012803 42 H 4.931903 4.814750 3.521347 5.938949 7.101323 43 H 5.367301 5.900256 4.177843 7.808729 8.964631 44 H 5.912153 7.010723 5.425950 8.324080 9.341434 45 H 6.052957 7.196378 6.028237 7.187589 7.997311 46 H 5.684217 6.348239 5.602013 5.108337 5.846594 16 17 18 19 20 16 O 0.000000 17 C 1.435997 0.000000 18 H 2.021251 1.090243 0.000000 19 H 2.087219 1.093177 1.796481 0.000000 20 H 2.086852 1.092935 1.795271 1.779849 0.000000 21 H 3.899128 4.838938 5.760497 5.102492 4.732152 22 C 4.374445 5.334129 6.255212 5.231742 5.573792 23 C 5.312882 6.040664 7.055512 5.826283 6.105512 24 C 6.290211 6.896791 7.905418 6.489541 7.034982 25 C 6.472028 7.117232 8.038527 6.611073 7.454626 26 C 5.722023 6.522289 7.340798 6.084867 7.020999 27 C 4.632741 5.616330 6.423669 5.379777 6.095485 28 H 4.308362 5.423805 6.090422 5.282549 6.039504 29 H 6.212200 6.998073 7.716067 6.504474 7.619558 30 H 7.409504 7.965553 8.870220 7.364302 8.321986 31 H 7.124044 7.610526 8.652954 7.167179 7.641338 32 H 5.531349 6.181415 7.228281 6.067013 6.054758 33 H 5.833521 7.025387 7.832196 7.291325 7.084271 34 H 6.155632 7.545608 8.085220 8.002022 7.785168 35 H 4.617574 5.999904 6.269158 6.675640 6.321998 36 C 5.194946 6.609823 6.869636 7.024348 7.201313 37 C 5.810625 7.184934 7.534357 7.405132 7.841852 38 C 6.880423 8.200737 8.450056 8.362018 8.950781 39 C 7.371272 8.670507 8.756791 8.929807 9.454008 40 C 6.901998 8.206676 8.198020 8.622865 8.937050 41 C 5.835553 7.191345 7.250541 7.698063 7.825673 42 H 5.752112 7.061834 7.030804 7.701702 7.622141 43 H 7.566175 8.814094 8.688540 9.283832 9.551143 44 H 8.316635 9.571631 9.609998 9.785780 10.399364 45 H 7.531149 8.804187 9.108705 8.847936 9.574224 46 H 5.719235 7.063247 7.557036 7.186001 7.663456 21 22 23 24 25 21 H 0.000000 22 C 2.121840 0.000000 23 C 2.573842 1.399266 0.000000 24 C 3.962983 2.429965 1.395176 0.000000 25 C 4.771899 2.812714 2.418686 1.395853 0.000000 26 C 4.542846 2.429312 2.783223 2.411374 1.395830 27 C 3.399723 1.400305 2.408016 2.785892 2.420470 28 H 3.767081 2.156008 3.394981 3.872346 3.401858 29 H 5.502274 3.410068 3.870288 3.399017 2.156920 30 H 5.836661 3.899493 3.404690 2.158199 1.086781 31 H 4.633703 3.410513 2.152198 1.086994 2.157273 32 H 2.316900 2.153078 1.087548 2.153025 3.402166 33 H 2.511597 2.809253 3.297460 4.403049 5.005051 34 H 4.128505 4.412629 5.375260 6.420640 6.657107 35 H 4.337781 5.007771 6.225487 7.403238 7.575106 36 C 5.116962 4.871130 6.213735 7.100302 6.889180 37 C 5.429298 4.635013 5.924610 6.577236 6.154050 38 C 6.795195 5.828338 7.079623 7.565266 6.945526 39 C 7.733870 6.990966 8.298442 8.863471 8.267018 40 C 7.523152 7.153188 8.511455 9.261881 8.830266 41 C 6.314757 6.217524 7.575942 8.472125 8.220489 42 H 6.454206 6.687479 8.029688 9.038595 8.908427 43 H 8.445641 8.181618 9.549703 10.323508 9.891858 44 H 8.777745 7.926625 9.208362 9.678674 8.980761 45 H 7.263617 6.023461 7.169696 7.461865 6.695981 46 H 4.813314 3.765226 4.980907 5.563775 5.149503 26 27 28 29 30 26 C 0.000000 27 C 1.395639 0.000000 28 H 2.151473 1.086537 0.000000 29 H 1.087109 2.151926 2.471019 0.000000 30 H 2.158377 3.406235 4.299483 2.488842 0.000000 31 H 3.399169 3.872848 4.959288 4.301346 2.489161 32 H 3.870672 3.394332 4.294836 4.957704 4.300457 33 H 4.700281 3.680602 3.947418 5.538635 5.994038 34 H 5.911982 4.752710 4.433711 6.441688 7.626818 35 H 6.614492 5.263327 4.628716 7.058472 8.608501 36 C 5.709133 4.560343 3.677223 5.863586 7.802237 37 C 4.924276 4.011490 3.125087 4.916395 6.960668 38 C 5.663510 4.996835 4.080708 5.402742 7.615920 39 C 6.953735 6.218440 5.232798 6.669615 8.950650 40 C 7.531295 6.587721 5.580846 7.395599 9.621666 41 C 6.990709 5.873723 4.923727 7.046645 9.110110 42 H 7.723645 6.515361 5.606171 7.865607 9.848139 43 H 8.580580 7.633376 6.611354 8.417972 10.678833 44 H 7.660765 7.058187 6.081312 7.254773 9.580686 45 H 5.448218 5.040869 4.227011 5.037901 7.238150 46 H 3.983391 3.117475 2.388137 4.068641 5.960864 31 32 33 34 35 31 H 0.000000 32 H 2.473951 0.000000 33 H 5.084316 3.285065 0.000000 34 H 7.258461 5.556019 2.426530 0.000000 35 H 8.338932 6.410518 4.100619 2.550306 0.000000 36 C 8.134220 6.727667 4.473813 2.821005 2.121871 37 C 7.621223 6.606737 4.514489 3.210752 3.398039 38 C 8.606219 7.841943 5.802010 4.386669 4.538552 39 C 9.917948 9.011734 6.837811 5.092113 4.765991 40 C 10.321439 9.105783 6.813438 4.854739 3.958998 41 C 9.513751 8.064479 5.754256 3.822716 2.571184 42 H 10.058734 8.406200 6.094082 4.127771 2.318107 43 H 11.385557 10.119092 7.792546 5.734416 4.629889 44 H 10.725959 9.966992 7.830407 6.090886 5.830139 45 H 8.470875 8.013823 6.163839 5.018819 5.498096 46 H 6.593077 5.710000 3.797145 3.050444 3.762828 36 37 38 39 40 36 C 0.000000 37 C 1.400893 0.000000 38 C 2.428861 1.395136 0.000000 39 C 2.811777 2.420449 1.396359 0.000000 40 C 2.430696 2.787555 2.412467 1.395475 0.000000 41 C 1.400683 2.410842 2.785227 2.419220 1.396209 42 H 2.154371 3.396697 3.872466 3.402988 2.154692 43 H 3.411508 3.874492 3.400203 2.157168 1.086976 44 H 3.898549 3.405766 2.158266 1.086775 2.157605 45 H 3.409858 2.151546 1.086965 2.157121 3.399535 46 H 2.154283 1.086311 2.153387 3.403335 3.873786 41 42 43 44 45 41 C 0.000000 42 H 1.087242 0.000000 43 H 2.152897 2.476026 0.000000 44 H 3.405178 4.301475 2.488771 0.000000 45 H 3.872164 4.959406 4.301657 2.488152 0.000000 46 H 3.396035 4.294892 4.960697 4.301032 2.474569 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303332 -0.396775 1.517027 2 6 0 0.363604 -1.324025 2.238545 3 6 0 -0.963862 -1.239832 2.164428 4 6 0 -1.705835 -0.209923 1.348059 5 6 0 -0.775532 0.833542 0.751302 6 6 0 0.566293 0.711325 0.769506 7 6 0 1.528692 1.698600 0.163370 8 8 0 2.266284 2.400922 0.822287 9 8 0 1.566571 1.599239 -1.175702 10 6 0 2.527239 2.448343 -1.824551 11 1 0 2.436993 2.229318 -2.888670 12 1 0 2.301650 3.499667 -1.626614 13 1 0 3.536370 2.224659 -1.469209 14 6 0 -1.503322 2.029828 0.224370 15 8 0 -2.714074 2.136569 0.252208 16 8 0 -0.695366 3.013072 -0.226774 17 6 0 -1.365081 4.196601 -0.688106 18 1 0 -0.571405 4.883172 -0.983618 19 1 0 -2.011701 3.963772 -1.538229 20 1 0 -1.970911 4.629629 0.111871 21 1 0 -2.409297 0.315817 2.007157 22 6 0 -2.562379 -0.910079 0.282063 23 6 0 -3.921821 -1.141431 0.519419 24 6 0 -4.701790 -1.832799 -0.408037 25 6 0 -4.132144 -2.297765 -1.594510 26 6 0 -2.778752 -2.064790 -1.844292 27 6 0 -1.999494 -1.379322 -0.911178 28 1 0 -0.949488 -1.193968 -1.120206 29 1 0 -2.326626 -2.415502 -2.768624 30 1 0 -4.739143 -2.831948 -2.320660 31 1 0 -5.756767 -2.000291 -0.206729 32 1 0 -4.375597 -0.767478 1.434300 33 1 0 -1.586114 -1.953401 2.700799 34 1 0 0.831983 -2.102931 2.836805 35 1 0 1.917039 0.132647 2.263302 36 6 0 2.291133 -1.152975 0.617226 37 6 0 1.861716 -2.204601 -0.202643 38 6 0 2.765324 -2.880081 -1.023389 39 6 0 4.113083 -2.515089 -1.035418 40 6 0 4.551113 -1.471566 -0.218999 41 6 0 3.645844 -0.797361 0.602789 42 1 0 3.991621 0.016333 1.235588 43 1 0 5.599535 -1.184673 -0.214551 44 1 0 4.817220 -3.044037 -1.672197 45 1 0 2.416028 -3.695759 -1.651206 46 1 0 0.817134 -2.502401 -0.187333 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2726831 0.1795395 0.1340201 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2327.4103548984 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.47D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133847/Gau-95070.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000189 0.000034 -0.000007 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) = -1151.26195739 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000826 -0.000002962 0.000002125 2 6 0.000001431 0.000002857 -0.000000267 3 6 0.000002061 0.000003395 0.000002300 4 6 0.000002573 -0.000010838 -0.000001466 5 6 -0.000028025 -0.000001380 0.000006985 6 6 -0.000015812 0.000003358 0.000012114 7 6 0.000025360 0.000018727 -0.000021064 8 8 -0.000004765 -0.000006984 0.000000928 9 8 -0.000027627 -0.000006320 0.000007462 10 6 0.000012781 -0.000002349 0.000000096 11 1 0.000001687 -0.000000467 -0.000000077 12 1 -0.000004363 -0.000003332 0.000000414 13 1 -0.000003072 0.000002771 0.000000605 14 6 0.000043370 0.000010241 0.000011330 15 8 -0.000015322 -0.000000572 -0.000016556 16 8 0.000003150 -0.000022573 0.000000341 17 6 0.000003220 0.000013910 -0.000002774 18 1 0.000001407 0.000000868 -0.000001056 19 1 0.000000852 -0.000002128 0.000005440 20 1 -0.000001748 -0.000006302 -0.000002197 21 1 0.000004275 0.000004405 -0.000001625 22 6 -0.000008290 0.000016895 -0.000014400 23 6 0.000000785 0.000002745 0.000005131 24 6 -0.000002473 -0.000002403 -0.000002953 25 6 -0.000003077 -0.000001775 -0.000002823 26 6 0.000002017 -0.000002109 0.000004578 27 6 0.000005537 -0.000004937 0.000007123 28 1 -0.000002776 0.000000690 -0.000000808 29 1 -0.000000196 0.000000560 -0.000001031 30 1 -0.000000215 0.000001300 -0.000000307 31 1 0.000000142 0.000000648 0.000000687 32 1 0.000001570 -0.000000347 0.000000320 33 1 -0.000001972 -0.000001770 0.000000749 34 1 -0.000000722 -0.000000932 0.000000160 35 1 0.000000058 0.000000714 0.000000257 36 6 0.000015538 0.000012939 0.000006807 37 6 -0.000003266 -0.000015221 -0.000003016 38 6 -0.000005815 -0.000000042 -0.000011241 39 6 0.000005742 0.000004232 0.000009972 40 6 0.000003656 -0.000014556 0.000005142 41 6 -0.000009164 0.000009734 -0.000010284 42 1 -0.000000723 -0.000002753 0.000001463 43 1 0.000000636 0.000000406 -0.000001648 44 1 0.000000066 -0.000000236 -0.000001291 45 1 -0.000001476 -0.000000242 0.000002366 46 1 0.000003809 0.000002132 0.000001987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043370 RMS 0.000008462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034380 RMS 0.000004817 Search for a local minimum. Step number 26 out of a maximum of 248 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 15 16 17 18 19 20 21 22 23 24 25 26 DE= -2.73D-07 DEPred=-7.39D-08 R= 3.69D+00 Trust test= 3.69D+00 RLast= 8.88D-03 DXMaxT set to 1.59D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 ITU= -1 1 0 -1 1 0 Eigenvalues --- 0.00054 0.00224 0.00368 0.00838 0.00992 Eigenvalues --- 0.01125 0.01200 0.01490 0.01505 0.01679 Eigenvalues --- 0.01809 0.01903 0.01952 0.02139 0.02173 Eigenvalues --- 0.02183 0.02633 0.02759 0.02807 0.02824 Eigenvalues --- 0.02828 0.02839 0.02847 0.02849 0.02858 Eigenvalues --- 0.02860 0.02862 0.02862 0.02864 0.02865 Eigenvalues --- 0.02867 0.02869 0.02936 0.04792 0.05462 Eigenvalues --- 0.06017 0.06274 0.06528 0.06676 0.06733 Eigenvalues --- 0.07230 0.10307 0.10317 0.10733 0.10759 Eigenvalues --- 0.15300 0.15869 0.15967 0.15990 0.15995 Eigenvalues --- 0.15996 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16001 0.16002 0.16005 0.16016 Eigenvalues --- 0.16032 0.16057 0.16167 0.16366 0.17341 Eigenvalues --- 0.19301 0.20649 0.21166 0.21946 0.21993 Eigenvalues --- 0.21998 0.22006 0.23405 0.23543 0.23784 Eigenvalues --- 0.23957 0.24062 0.24797 0.25043 0.25440 Eigenvalues --- 0.25688 0.26168 0.28058 0.28408 0.29831 Eigenvalues --- 0.30083 0.31205 0.31859 0.31888 0.31917 Eigenvalues --- 0.31932 0.31943 0.31953 0.32034 0.32065 Eigenvalues --- 0.32242 0.32843 0.33177 0.33208 0.33235 Eigenvalues --- 0.33246 0.33252 0.33255 0.33268 0.33311 Eigenvalues --- 0.33323 0.33614 0.33981 0.35590 0.39175 Eigenvalues --- 0.43241 0.44865 0.44986 0.50227 0.50271 Eigenvalues --- 0.50386 0.50502 0.50690 0.50790 0.52948 Eigenvalues --- 0.54945 0.55856 0.56481 0.56549 0.56674 Eigenvalues --- 0.56750 0.56818 0.56937 0.57776 0.72724 Eigenvalues --- 0.96555 0.98249 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-7.30430341D-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. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.02597 0.30176 -0.61262 0.28490 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00083712 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84306 -0.00000 -0.00003 0.00001 -0.00002 2.84304 R2 2.88448 -0.00001 0.00003 -0.00002 0.00000 2.88448 R3 2.08200 -0.00000 -0.00002 0.00000 -0.00001 2.08199 R4 2.90135 -0.00001 0.00002 -0.00001 0.00001 2.90136 R5 2.51749 -0.00000 0.00000 0.00000 0.00000 2.51749 R6 2.05624 0.00000 0.00002 -0.00001 0.00001 2.05625 R7 2.85198 0.00000 -0.00001 0.00001 -0.00000 2.85198 R8 2.05631 0.00000 0.00001 -0.00001 0.00000 2.05631 R9 2.87238 -0.00000 -0.00002 0.00001 -0.00001 2.87237 R10 2.07498 -0.00000 -0.00001 -0.00000 -0.00001 2.07497 R11 2.90320 0.00000 -0.00001 0.00002 0.00001 2.90321 R12 2.54641 0.00001 -0.00001 0.00001 -0.00001 2.54640 R13 2.82730 0.00003 -0.00009 0.00010 0.00002 2.82731 R14 2.84611 0.00001 -0.00012 0.00007 -0.00005 2.84606 R15 2.29232 0.00001 -0.00001 0.00002 0.00001 2.29233 R16 2.53845 -0.00002 0.00004 -0.00006 -0.00002 2.53843 R17 2.71547 -0.00000 -0.00003 0.00002 -0.00001 2.71546 R18 2.06012 0.00000 0.00001 -0.00001 0.00001 2.06012 R19 2.06608 -0.00000 0.00001 -0.00001 0.00000 2.06608 R20 2.06547 0.00000 0.00002 -0.00001 0.00002 2.06548 R21 2.29747 -0.00002 -0.00000 -0.00002 -0.00002 2.29745 R22 2.55154 0.00000 0.00001 0.00001 0.00002 2.55157 R23 2.71364 0.00000 0.00001 -0.00000 0.00001 2.71365 R24 2.06026 0.00000 0.00001 -0.00000 0.00001 2.06026 R25 2.06581 -0.00000 0.00001 -0.00001 -0.00000 2.06580 R26 2.06535 0.00000 0.00002 0.00000 0.00002 2.06537 R27 2.64423 0.00000 -0.00003 0.00002 -0.00001 2.64422 R28 2.64619 -0.00001 -0.00001 -0.00001 -0.00002 2.64618 R29 2.63650 -0.00001 -0.00001 0.00000 -0.00001 2.63649 R30 2.05517 0.00000 0.00000 -0.00000 0.00000 2.05517 R31 2.63778 -0.00000 -0.00003 0.00001 -0.00001 2.63777 R32 2.05412 0.00000 0.00001 -0.00000 0.00000 2.05413 R33 2.63774 -0.00000 -0.00002 0.00001 -0.00001 2.63772 R34 2.05372 0.00000 0.00001 -0.00000 0.00000 2.05372 R35 2.63738 -0.00000 -0.00002 0.00001 -0.00001 2.63736 R36 2.05434 0.00000 0.00001 -0.00000 0.00000 2.05434 R37 2.05326 0.00000 -0.00000 0.00000 0.00000 2.05326 R38 2.64730 -0.00001 -0.00003 -0.00000 -0.00003 2.64727 R39 2.64691 0.00001 -0.00000 0.00002 0.00002 2.64693 R40 2.63642 0.00000 -0.00001 0.00002 0.00001 2.63643 R41 2.05283 0.00000 0.00000 0.00000 0.00001 2.05284 R42 2.63874 -0.00001 -0.00003 0.00000 -0.00003 2.63870 R43 2.05407 0.00000 0.00001 -0.00000 0.00000 2.05407 R44 2.63707 0.00000 -0.00002 0.00002 0.00000 2.63707 R45 2.05371 0.00000 0.00001 -0.00000 0.00000 2.05371 R46 2.63845 -0.00001 -0.00003 -0.00000 -0.00003 2.63842 R47 2.05409 0.00000 0.00001 -0.00000 0.00001 2.05409 R48 2.05459 0.00000 0.00000 0.00000 0.00000 2.05459 A1 1.96133 0.00001 -0.00002 0.00001 -0.00001 1.96132 A2 1.89573 -0.00000 0.00003 -0.00002 0.00001 1.89574 A3 1.95991 0.00000 0.00007 -0.00001 0.00006 1.95997 A4 1.82538 0.00000 0.00002 -0.00000 0.00002 1.82540 A5 1.96190 -0.00001 -0.00005 -0.00002 -0.00007 1.96183 A6 1.84966 0.00000 -0.00005 0.00004 -0.00001 1.84965 A7 2.16129 -0.00000 0.00002 -0.00001 0.00001 2.16130 A8 2.02194 0.00000 -0.00001 0.00000 -0.00001 2.02193 A9 2.09989 0.00000 -0.00001 0.00001 -0.00000 2.09989 A10 2.16894 -0.00000 -0.00004 0.00000 -0.00003 2.16891 A11 2.09549 -0.00000 0.00002 -0.00002 0.00000 2.09549 A12 2.01862 0.00000 0.00002 0.00001 0.00003 2.01865 A13 1.96053 0.00000 -0.00001 -0.00000 -0.00001 1.96052 A14 1.89338 0.00000 -0.00000 0.00004 0.00004 1.89341 A15 1.91604 -0.00001 0.00014 -0.00010 0.00004 1.91609 A16 1.87452 -0.00000 -0.00000 0.00001 0.00001 1.87453 A17 1.96241 0.00000 -0.00007 0.00005 -0.00002 1.96239 A18 1.85201 0.00000 -0.00007 0.00002 -0.00005 1.85196 A19 2.14349 -0.00000 -0.00000 -0.00001 -0.00001 2.14348 A20 1.97083 -0.00002 0.00004 -0.00004 -0.00000 1.97083 A21 2.16720 0.00002 -0.00003 0.00005 0.00002 2.16722 A22 2.15710 -0.00000 -0.00001 0.00000 -0.00001 2.15709 A23 1.94381 -0.00000 0.00007 -0.00002 0.00005 1.94386 A24 2.17903 0.00000 -0.00004 0.00001 -0.00003 2.17900 A25 2.15252 -0.00001 -0.00003 -0.00003 -0.00006 2.15246 A26 1.95058 0.00000 0.00003 0.00002 0.00005 1.95063 A27 2.17386 0.00000 -0.00001 0.00002 0.00001 2.17387 A28 2.01005 0.00000 0.00003 0.00000 0.00003 2.01008 A29 1.84076 0.00000 0.00002 -0.00000 0.00001 1.84077 A30 1.92678 0.00000 0.00000 0.00001 0.00001 1.92679 A31 1.92785 -0.00000 0.00000 -0.00002 -0.00002 1.92783 A32 1.93139 0.00000 0.00001 0.00001 0.00003 1.93142 A33 1.93120 -0.00000 -0.00001 -0.00000 -0.00002 1.93118 A34 1.90544 -0.00000 -0.00002 0.00000 -0.00002 1.90542 A35 2.14906 -0.00000 0.00000 0.00001 0.00001 2.14908 A36 1.99200 0.00002 0.00004 -0.00002 0.00002 1.99202 A37 2.14080 -0.00001 -0.00005 0.00001 -0.00004 2.14076 A38 2.01357 -0.00001 0.00004 -0.00003 0.00000 2.01358 A39 1.84065 0.00000 0.00001 0.00000 0.00001 1.84066 A40 1.92854 0.00000 -0.00001 0.00002 0.00001 1.92855 A41 1.92828 -0.00000 -0.00003 0.00000 -0.00003 1.92825 A42 1.93258 0.00000 0.00003 0.00001 0.00004 1.93262 A43 1.93095 -0.00000 0.00001 -0.00003 -0.00002 1.93093 A44 1.90257 0.00000 -0.00001 0.00000 -0.00001 1.90256 A45 2.09361 -0.00001 0.00001 -0.00004 -0.00004 2.09357 A46 2.11750 0.00001 -0.00001 0.00004 0.00003 2.11753 A47 2.07108 0.00000 0.00000 -0.00000 0.00000 2.07108 A48 2.10866 -0.00000 -0.00000 0.00000 0.00000 2.10866 A49 2.08428 0.00000 -0.00000 0.00000 0.00000 2.08429 A50 2.09018 -0.00000 0.00000 -0.00001 -0.00000 2.09018 A51 2.09667 -0.00000 -0.00000 -0.00000 -0.00000 2.09666 A52 2.08958 0.00000 0.00000 0.00000 0.00000 2.08958 A53 2.09690 0.00000 0.00000 0.00000 0.00000 2.09690 A54 2.08541 0.00000 0.00000 -0.00000 0.00000 2.08541 A55 2.09871 0.00000 -0.00000 0.00001 0.00000 2.09872 A56 2.09904 -0.00000 -0.00000 -0.00000 -0.00000 2.09904 A57 2.09868 0.00000 0.00000 0.00000 0.00000 2.09869 A58 2.09620 -0.00000 0.00000 -0.00000 -0.00000 2.09620 A59 2.08830 -0.00000 -0.00000 -0.00000 -0.00000 2.08830 A60 2.10583 -0.00000 -0.00001 0.00000 -0.00000 2.10583 A61 2.08889 0.00000 0.00001 -0.00000 0.00000 2.08890 A62 2.08833 0.00000 0.00000 -0.00000 -0.00000 2.08833 A63 2.11240 -0.00000 0.00007 -0.00001 0.00006 2.11246 A64 2.09816 -0.00000 -0.00007 0.00002 -0.00005 2.09811 A65 2.07262 0.00000 -0.00001 -0.00000 -0.00001 2.07261 A66 2.10507 -0.00000 0.00000 -0.00000 -0.00000 2.10507 A67 2.08553 0.00000 -0.00001 0.00001 0.00001 2.08553 A68 2.09251 -0.00000 0.00001 -0.00001 -0.00001 2.09250 A69 2.09862 0.00000 0.00000 0.00000 0.00001 2.09863 A70 2.08861 -0.00000 -0.00001 -0.00000 -0.00001 2.08860 A71 2.09594 0.00000 0.00001 0.00000 0.00001 2.09595 A72 2.08678 0.00000 -0.00000 0.00000 -0.00000 2.08678 A73 2.09808 0.00000 0.00000 0.00000 0.00001 2.09809 A74 2.09831 -0.00000 0.00000 -0.00000 -0.00000 2.09830 A75 2.09662 -0.00000 0.00001 -0.00000 0.00000 2.09662 A76 2.09731 -0.00000 0.00000 -0.00001 -0.00001 2.09731 A77 2.08923 0.00000 -0.00001 0.00001 0.00000 2.08923 A78 2.10664 -0.00000 -0.00000 0.00000 0.00000 2.10664 A79 2.08473 -0.00000 0.00001 -0.00002 -0.00000 2.08472 A80 2.09181 0.00000 -0.00001 0.00001 0.00000 2.09181 D1 0.07033 -0.00000 0.00042 -0.00005 0.00037 0.07070 D2 -3.08371 -0.00000 0.00044 -0.00004 0.00040 -3.08331 D3 2.08127 0.00000 0.00045 -0.00006 0.00040 2.08167 D4 -1.07276 0.00000 0.00048 -0.00005 0.00043 -1.07234 D5 -2.16204 0.00001 0.00045 -0.00002 0.00043 -2.16161 D6 0.96711 0.00001 0.00047 -0.00002 0.00046 0.96757 D7 -0.00977 -0.00000 -0.00044 0.00004 -0.00040 -0.01017 D8 3.04896 0.00000 -0.00031 -0.00000 -0.00032 3.04864 D9 -2.06293 -0.00000 -0.00048 0.00006 -0.00042 -2.06335 D10 0.99580 0.00000 -0.00035 0.00001 -0.00034 0.99546 D11 2.22154 -0.00000 -0.00040 0.00002 -0.00038 2.22116 D12 -1.00291 -0.00000 -0.00028 -0.00002 -0.00030 -1.00322 D13 0.77027 -0.00000 -0.00084 0.00023 -0.00061 0.76966 D14 -2.37271 0.00000 -0.00079 0.00022 -0.00057 -2.37328 D15 -1.46179 -0.00000 -0.00082 0.00023 -0.00059 -1.46238 D16 1.67841 -0.00000 -0.00077 0.00023 -0.00055 1.67787 D17 2.83752 0.00000 -0.00079 0.00022 -0.00057 2.83695 D18 -0.30546 0.00000 -0.00075 0.00022 -0.00053 -0.30599 D19 0.00258 0.00000 -0.00002 0.00006 0.00004 0.00262 D20 3.12531 0.00000 0.00003 0.00000 0.00004 3.12534 D21 -3.12604 0.00000 -0.00004 0.00005 0.00001 -3.12603 D22 -0.00331 0.00000 0.00001 -0.00000 0.00001 -0.00330 D23 -0.12350 -0.00000 -0.00037 -0.00005 -0.00042 -0.12392 D24 -2.19290 -0.00000 -0.00036 -0.00008 -0.00044 -2.19334 D25 2.07369 -0.00000 -0.00036 -0.00007 -0.00043 2.07327 D26 3.03621 -0.00000 -0.00042 0.00000 -0.00042 3.03579 D27 0.96681 -0.00000 -0.00041 -0.00003 -0.00044 0.96637 D28 -1.04979 0.00000 -0.00041 -0.00002 -0.00042 -1.05021 D29 0.18149 0.00000 0.00035 0.00004 0.00039 0.18187 D30 -2.90054 -0.00000 0.00033 -0.00003 0.00030 -2.90024 D31 2.26196 0.00000 0.00034 0.00009 0.00043 2.26239 D32 -0.82006 0.00000 0.00032 0.00002 0.00034 -0.81973 D33 -1.99029 0.00001 0.00022 0.00014 0.00036 -1.98993 D34 1.21088 0.00000 0.00020 0.00007 0.00027 1.21115 D35 1.69879 -0.00000 0.00025 -0.00017 0.00008 1.69887 D36 -1.39409 0.00000 0.00024 -0.00015 0.00009 -1.39400 D37 -2.38828 0.00000 0.00030 -0.00022 0.00008 -2.38820 D38 0.80202 0.00000 0.00028 -0.00019 0.00009 0.80211 D39 -0.34389 -0.00000 0.00022 -0.00017 0.00005 -0.34384 D40 2.84641 0.00000 0.00020 -0.00015 0.00005 2.84647 D41 -0.12152 0.00000 0.00006 -0.00004 0.00002 -0.12150 D42 3.11413 -0.00000 -0.00009 0.00001 -0.00008 3.11406 D43 2.95375 0.00000 0.00008 0.00004 0.00012 2.95387 D44 -0.09378 -0.00000 -0.00006 0.00009 0.00002 -0.09376 D45 -0.02243 0.00000 -0.00037 -0.00008 -0.00045 -0.02288 D46 3.06523 -0.00000 -0.00043 -0.00010 -0.00053 3.06470 D47 -3.10351 -0.00000 -0.00039 -0.00015 -0.00055 -3.10405 D48 -0.01584 -0.00000 -0.00045 -0.00017 -0.00062 -0.01647 D49 -1.11920 -0.00000 0.00045 -0.00013 0.00031 -1.11889 D50 1.90755 -0.00001 0.00029 -0.00006 0.00023 1.90777 D51 1.93828 -0.00000 0.00057 -0.00018 0.00040 1.93868 D52 -1.31816 -0.00000 0.00041 -0.00010 0.00031 -1.31785 D53 -3.07327 -0.00000 -0.00001 -0.00011 -0.00012 -3.07339 D54 -0.04819 -0.00000 -0.00017 -0.00004 -0.00021 -0.04840 D55 3.12408 0.00001 0.00028 0.00039 0.00067 3.12475 D56 -1.07224 0.00001 0.00031 0.00041 0.00072 -1.07152 D57 1.03688 0.00001 0.00028 0.00041 0.00069 1.03757 D58 -3.09895 0.00000 -0.00007 -0.00004 -0.00010 -3.09905 D59 -0.01100 -0.00000 -0.00012 -0.00006 -0.00018 -0.01118 D60 3.11446 0.00001 0.00038 0.00050 0.00087 3.11533 D61 -1.07957 0.00001 0.00041 0.00052 0.00093 -1.07864 D62 1.02738 0.00001 0.00037 0.00053 0.00090 1.02829 D63 -3.08712 0.00000 -0.00000 0.00001 0.00001 -3.08711 D64 0.06566 0.00000 -0.00001 0.00003 0.00002 0.06567 D65 0.00705 -0.00000 0.00001 -0.00001 0.00000 0.00706 D66 -3.12335 0.00000 0.00000 0.00001 0.00001 -3.12334 D67 3.09269 -0.00000 0.00001 -0.00002 -0.00001 3.09268 D68 -0.06637 -0.00000 0.00001 -0.00000 0.00001 -0.06636 D69 -0.00081 0.00000 -0.00001 0.00001 -0.00000 -0.00082 D70 3.12332 0.00000 -0.00001 0.00002 0.00001 3.12333 D71 -0.00643 0.00000 -0.00001 0.00001 -0.00000 -0.00643 D72 -3.13880 0.00000 0.00001 -0.00001 -0.00000 -3.13880 D73 3.12394 -0.00000 0.00000 -0.00001 -0.00001 3.12393 D74 -0.00843 -0.00000 0.00002 -0.00003 -0.00001 -0.00844 D75 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 D76 -3.13595 -0.00000 0.00003 -0.00002 0.00001 -3.13594 D77 3.13179 0.00000 -0.00001 0.00001 -0.00000 3.13179 D78 -0.00362 0.00000 0.00001 0.00000 0.00001 -0.00361 D79 0.00673 -0.00000 0.00000 0.00000 0.00000 0.00674 D80 -3.13307 -0.00000 0.00001 0.00000 0.00001 -3.13306 D81 -3.14104 0.00000 -0.00002 0.00001 -0.00001 -3.14105 D82 0.00234 0.00000 -0.00002 0.00001 -0.00000 0.00234 D83 -0.00608 -0.00000 0.00000 -0.00000 -0.00000 -0.00608 D84 -3.13021 -0.00000 0.00000 -0.00002 -0.00002 -3.13023 D85 3.13373 -0.00000 -0.00000 -0.00000 -0.00001 3.13373 D86 0.00960 -0.00000 -0.00001 -0.00002 -0.00002 0.00957 D87 3.13425 0.00000 -0.00001 0.00001 -0.00001 3.13425 D88 -0.02083 0.00000 -0.00000 0.00002 0.00002 -0.02082 D89 -0.00597 -0.00000 -0.00006 0.00001 -0.00005 -0.00602 D90 3.12212 0.00000 -0.00005 0.00003 -0.00002 3.12210 D91 -3.13318 -0.00000 0.00002 -0.00000 0.00002 -3.13316 D92 0.00267 0.00000 0.00007 -0.00000 0.00007 0.00274 D93 0.00706 0.00000 0.00007 -0.00001 0.00006 0.00712 D94 -3.14028 0.00000 0.00012 -0.00001 0.00011 -3.14017 D95 0.00144 -0.00000 0.00001 -0.00001 0.00000 0.00144 D96 3.13843 -0.00000 -0.00001 -0.00003 -0.00004 3.13838 D97 -3.12660 -0.00000 -0.00000 -0.00002 -0.00002 -3.12662 D98 0.01038 -0.00000 -0.00003 -0.00004 -0.00007 0.01032 D99 0.00212 0.00000 0.00003 -0.00001 0.00002 0.00214 D100 3.13762 0.00000 0.00002 0.00001 0.00003 3.13765 D101 -3.13485 0.00000 0.00006 0.00001 0.00007 -3.13478 D102 0.00065 0.00000 0.00005 0.00003 0.00008 0.00073 D103 -0.00104 0.00000 -0.00002 0.00001 -0.00001 -0.00105 D104 3.13285 0.00000 -0.00005 0.00004 -0.00001 3.13284 D105 -3.13654 -0.00000 -0.00001 -0.00000 -0.00002 -3.13656 D106 -0.00265 0.00000 -0.00004 0.00002 -0.00001 -0.00267 D107 -0.00361 -0.00000 -0.00003 -0.00001 -0.00003 -0.00364 D108 -3.13943 -0.00000 -0.00008 -0.00001 -0.00008 -3.13952 D109 -3.13753 -0.00000 -0.00000 -0.00003 -0.00003 -3.13757 D110 0.00982 -0.00000 -0.00006 -0.00003 -0.00009 0.00974 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003592 0.001800 NO RMS Displacement 0.000837 0.001200 YES Predicted change in Energy=-3.488063D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011841 -0.005169 0.165431 2 6 0 0.045221 0.068124 1.667747 3 6 0 1.167505 0.069606 2.385540 4 6 0 2.554444 0.001598 1.794381 5 6 0 2.531490 -0.242658 0.294315 6 6 0 1.402894 -0.177105 -0.438982 7 6 0 1.332628 -0.377094 -1.930061 8 8 0 0.802587 -1.336608 -2.449552 9 8 0 1.795118 0.692433 -2.598354 10 6 0 1.680475 0.615821 -4.028680 11 1 0 2.080292 1.558303 -4.403310 12 1 0 2.259217 -0.228556 -4.412659 13 1 0 0.634346 0.497085 -4.322246 14 6 0 3.866933 -0.638201 -0.252127 15 8 0 4.866010 -0.727662 0.434828 16 8 0 3.855108 -0.952262 -1.565273 17 6 0 5.112328 -1.388506 -2.104894 18 1 0 4.914192 -1.621992 -3.151251 19 1 0 5.860804 -0.596265 -2.020217 20 1 0 5.469811 -2.274226 -1.573638 21 1 0 3.088743 -0.839344 2.255901 22 6 0 3.342635 1.265491 2.170663 23 6 0 4.221404 1.242577 3.259320 24 6 0 4.897229 2.396614 3.656763 25 6 0 4.708519 3.593093 2.963069 26 6 0 3.840285 3.624257 1.870586 27 6 0 3.160060 2.469885 1.480061 28 1 0 2.494655 2.502453 0.621727 29 1 0 3.691914 4.548755 1.318226 30 1 0 5.237994 4.491933 3.267766 31 1 0 5.577822 2.358031 4.503441 32 1 0 4.385500 0.309792 3.793874 33 1 0 1.120622 0.140011 3.470401 34 1 0 -0.922374 0.134037 2.161121 35 1 0 -0.533662 -0.915562 -0.130280 36 6 0 -0.756111 1.168976 -0.458171 37 6 0 -0.566207 2.479837 -0.002064 38 6 0 -1.262256 3.541326 -0.581007 39 6 0 -2.160512 3.307673 -1.624229 40 6 0 -2.359597 2.004728 -2.082551 41 6 0 -1.663258 0.943314 -1.501293 42 1 0 -1.820373 -0.069822 -1.863190 43 1 0 -3.062560 1.810651 -2.888591 44 1 0 -2.705184 4.134456 -2.072388 45 1 0 -1.105355 4.552019 -0.213068 46 1 0 0.120793 2.666323 0.818504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504474 0.000000 3 C 2.504004 1.332197 0.000000 4 C 3.019661 2.513296 1.509203 0.000000 5 C 2.534097 2.857348 2.516185 1.519995 0.000000 6 C 1.526403 2.518278 2.845031 2.519109 1.347498 7 C 2.504775 3.847059 4.341800 3.937983 2.530454 8 O 3.039103 4.415771 5.048635 4.782339 3.422666 9 O 3.362325 4.653119 5.061720 4.511091 3.127967 10 C 4.556373 5.951749 6.457841 5.920231 4.488820 11 H 5.253221 6.574183 7.009842 6.407770 5.051210 12 H 5.104851 6.477742 6.891752 6.218317 4.714864 13 H 4.558400 6.034160 6.742506 6.430039 5.045693 14 C 3.928972 4.334778 3.839947 2.513994 1.496149 15 O 4.915031 5.039184 4.256742 2.779126 2.388504 16 O 4.320072 5.099887 4.886343 3.726775 2.390307 17 C 5.751779 6.483068 6.152375 4.866160 3.705387 18 H 6.135759 7.055928 6.896030 5.715219 4.410414 19 H 6.271908 6.918346 6.471565 5.083367 4.070188 20 H 6.161365 6.739389 6.299086 5.002229 4.031160 21 H 3.812249 3.229931 2.129355 1.098026 2.124708 22 C 4.090198 3.543945 2.491487 1.536313 2.540305 23 C 5.371168 4.620925 3.386098 2.542604 3.721960 24 C 6.467223 5.737597 4.576223 3.833172 4.885542 25 C 6.544697 5.987455 5.028647 4.347955 5.155065 26 C 5.544120 5.204780 4.477106 3.844848 4.376141 27 C 4.214905 3.937753 3.248308 2.560860 3.026381 28 H 3.558193 3.608302 3.284983 2.762782 2.764813 29 H 5.967420 5.787624 5.251151 4.711390 5.035139 30 H 7.560495 7.006785 6.074882 5.434650 6.211516 31 H 7.441989 6.625293 5.401231 4.693890 5.810375 32 H 5.691546 4.839095 3.520879 2.728685 3.998683 33 H 3.489026 2.100289 1.088154 2.209988 3.496356 34 H 2.207921 1.088119 2.102881 3.498614 3.944115 35 H 1.101742 2.129706 3.192785 3.752586 3.166740 36 C 1.535332 2.524586 3.604942 4.170915 3.656128 37 C 2.556844 2.996410 3.809938 4.371195 4.134677 38 C 3.841629 4.339299 5.172715 5.721829 5.429294 39 C 4.347059 5.118304 6.135065 6.696852 6.188744 40 C 3.836252 4.857810 6.012403 6.571980 5.884129 41 C 2.546280 3.705088 4.887132 5.434823 4.714515 42 H 2.734317 3.995872 5.196014 5.702802 4.860393 43 H 4.698531 5.784023 6.981486 7.533500 6.755766 44 H 5.433834 6.171580 7.168951 7.726325 7.223792 45 H 4.707372 4.996659 5.657799 6.174974 6.039289 46 H 2.752316 2.734513 3.208450 3.738416 3.814238 6 7 8 9 10 6 C 0.000000 7 C 1.506071 0.000000 8 O 2.397333 1.213046 0.000000 9 O 2.360682 1.343279 2.263684 0.000000 10 C 3.686694 2.347569 2.660134 1.436957 0.000000 11 H 4.380229 3.228269 3.718899 2.022109 1.090171 12 H 4.065224 2.654039 2.683904 2.086938 1.093323 13 H 4.015586 2.640896 2.626351 2.087428 1.093007 14 C 2.513765 3.050630 3.834927 3.401145 4.540432 15 O 3.613838 4.266191 5.020147 4.543923 5.645838 16 O 2.807624 2.612813 3.201181 2.831225 3.640919 17 C 4.242953 3.916586 4.323812 3.946858 4.415416 18 H 4.666188 3.983551 4.180805 3.923122 4.029221 19 H 4.748575 4.534373 5.130108 4.304044 4.793562 20 H 4.714358 4.565351 4.840386 4.832647 5.360847 21 H 3.247006 4.562883 5.255005 5.252009 6.602779 22 C 3.557235 4.853262 5.879553 5.046456 6.451101 23 C 4.861784 6.156139 7.136647 6.364108 7.743649 24 C 5.967372 7.184179 8.245612 7.187058 8.519669 25 C 6.059332 7.148549 8.297875 6.916008 8.180328 26 C 5.072015 6.061689 7.245784 5.722738 6.965401 27 C 3.711727 4.803512 5.957258 4.653587 5.997746 28 H 3.081733 4.019169 5.199446 3.759581 5.084147 29 H 5.537251 6.354651 7.561869 5.814522 6.935652 30 H 7.088575 8.122606 9.291526 7.791082 8.995461 31 H 6.948704 8.178786 9.208548 8.216968 9.540530 32 H 5.200969 6.523440 7.384326 6.907754 8.282703 33 H 3.932368 5.429304 6.109615 6.131060 7.534989 34 H 3.502031 4.699369 5.137761 5.509008 6.732056 35 H 2.095439 2.648056 2.709587 3.755030 4.737622 36 C 2.544328 2.986574 3.559928 3.363962 4.357920 37 C 3.335806 3.935074 4.735931 3.938450 4.973507 38 C 4.577109 4.889518 5.616874 4.640411 5.394876 39 C 5.123120 5.086558 5.570499 4.841013 5.270734 40 C 4.649522 4.396460 4.615044 4.387463 4.694536 41 C 3.432948 3.301917 3.489646 3.636873 4.204222 42 H 3.525525 3.168644 2.971277 3.767396 4.173175 43 H 5.467361 5.002268 5.003734 4.993163 5.022330 44 H 6.175264 6.056259 6.509935 5.690068 5.953307 45 H 5.357889 5.760902 6.581644 5.385048 6.149260 46 H 3.363056 4.276160 5.212340 4.286552 5.489295 11 12 13 14 15 11 H 0.000000 12 H 1.795819 0.000000 13 H 1.795415 1.781835 0.000000 14 C 5.024842 4.479128 5.320184 0.000000 15 O 6.032698 5.526537 6.483574 1.215757 0.000000 16 O 4.184180 3.343386 4.480493 1.350231 2.252281 17 C 4.812446 3.848572 5.340826 2.355146 2.635826 18 H 4.439924 3.252954 4.917195 3.235663 3.696229 19 H 4.961206 4.339403 5.814690 2.665225 2.652193 20 H 5.846723 4.748971 6.214237 2.644274 2.605834 21 H 7.149181 6.747657 7.147176 2.633675 2.547049 22 C 6.700475 6.837112 7.076944 3.125515 3.050647 23 C 7.962409 8.054420 8.420385 3.999155 3.503586 24 C 8.579200 8.886292 9.243644 5.054803 4.488088 25 C 8.081553 8.660569 8.902807 5.380484 5.008566 26 C 6.835753 7.538111 7.642540 4.761846 4.696032 27 C 6.050697 6.543490 6.628570 3.627719 3.771880 28 H 5.129728 5.732267 5.650231 3.537015 4.011471 29 H 6.654030 7.597261 7.588127 5.422284 5.477177 30 H 8.799016 9.494475 9.734509 6.370851 5.950469 31 H 9.602213 9.859027 10.285613 5.875371 5.155753 32 H 8.606195 8.494591 8.943022 4.187807 3.548294 33 H 8.057782 7.973386 7.815965 4.690955 4.898519 34 H 7.357737 7.312221 6.677516 5.418264 6.101475 35 H 5.586730 5.158577 4.575193 4.411011 5.432413 36 C 4.874513 5.165585 4.161235 4.967986 6.000244 37 C 5.217676 5.896758 4.902713 5.425627 6.323599 38 C 5.451147 6.426067 5.182795 6.624590 7.537361 39 C 5.363582 6.309855 4.794781 7.333668 8.360362 40 C 5.029696 5.634750 4.031490 7.007511 8.124811 41 C 4.776409 5.023459 3.665498 5.885968 7.012279 42 H 4.931348 4.813319 3.520509 5.938353 7.100800 43 H 5.367213 5.899360 4.177072 7.808053 8.963836 44 H 5.913589 7.011278 5.426304 8.323721 9.340733 45 H 6.055478 7.197973 6.029460 7.187737 7.996999 46 H 5.686360 6.349665 5.603270 5.108787 5.846660 16 17 18 19 20 16 O 0.000000 17 C 1.436002 0.000000 18 H 2.021268 1.090245 0.000000 19 H 2.087229 1.093176 1.796504 0.000000 20 H 2.086846 1.092945 1.795267 1.779849 0.000000 21 H 3.898902 4.838700 5.760390 5.101823 4.732203 22 C 4.374731 5.334407 6.255407 5.231710 5.574429 23 C 5.313021 6.040790 7.055575 5.826019 6.106056 24 C 6.290519 6.897107 7.905601 6.489522 7.035743 25 C 6.472592 7.117840 8.038926 6.611477 7.455650 26 C 5.722750 6.523062 7.341339 6.085529 7.022118 27 C 4.633383 5.616978 6.424133 5.380265 6.096443 28 H 4.309159 5.424596 6.091024 5.283264 6.040517 29 H 6.213082 6.999029 7.716756 6.505423 7.620818 30 H 7.410121 7.966231 8.870666 7.364810 8.323091 31 H 7.124259 7.610738 8.653051 7.167012 7.642013 32 H 5.531234 6.181259 7.228144 6.066393 6.055003 33 H 5.833394 7.025240 7.832120 7.290976 7.084230 34 H 6.155517 7.545505 8.085199 8.001778 7.785126 35 H 4.617560 5.999998 6.269324 6.675554 6.322258 36 C 5.195062 6.609916 6.869827 7.024218 7.201529 37 C 5.811278 7.185522 7.535062 7.405527 7.842479 38 C 6.881026 8.201268 8.450711 8.362355 8.951351 39 C 7.371446 8.670602 8.756988 8.929673 9.454205 40 C 6.901734 8.206352 8.197758 8.622300 8.936895 41 C 5.835209 7.190986 7.250242 7.697473 7.825501 42 H 5.751395 7.061139 7.030128 7.700798 7.621681 43 H 7.565645 8.813488 8.687958 9.282982 9.550743 44 H 8.316808 9.571711 9.610179 9.785632 10.399544 45 H 7.532049 8.805023 9.109681 8.848616 9.575050 46 H 5.720285 7.064228 7.558127 7.186832 7.664423 21 22 23 24 25 21 H 0.000000 22 C 2.121805 0.000000 23 C 2.573746 1.399263 0.000000 24 C 3.962884 2.429958 1.395170 0.000000 25 C 4.771819 2.812700 2.418671 1.395846 0.000000 26 C 4.542799 2.429297 2.783206 2.411362 1.395823 27 C 3.399707 1.400296 2.408007 2.785885 2.420462 28 H 3.767104 2.156003 3.394974 3.872338 3.401849 29 H 5.502242 3.410054 3.870274 3.399007 2.156915 30 H 5.836580 3.899481 3.404679 2.158195 1.086783 31 H 4.633590 3.410508 2.152195 1.086996 2.157270 32 H 2.316776 2.153077 1.087549 2.153019 3.402153 33 H 2.511503 2.809513 3.297735 4.403379 5.005414 34 H 4.128622 4.412548 5.375254 6.420590 6.656963 35 H 4.338374 5.007695 6.225561 7.403160 7.574777 36 C 5.116878 4.870298 6.212956 7.099298 6.887918 37 C 5.429000 4.634051 5.923569 6.575947 6.152568 38 C 6.794815 5.827189 7.078339 7.563617 6.943581 39 C 7.733553 6.989731 8.297140 8.861750 8.264887 40 C 7.522987 7.152045 8.510349 9.260390 8.828332 41 C 6.314736 6.216592 7.575107 8.470986 8.218966 42 H 6.454340 6.686679 8.029046 9.037663 8.907085 43 H 8.445520 8.180450 9.548594 10.321979 9.889828 44 H 8.777378 7.925311 9.206938 9.676773 8.978413 45 H 7.263131 6.022296 7.168281 7.460052 6.693916 46 H 4.812956 3.764430 4.979925 5.562625 5.148330 26 27 28 29 30 26 C 0.000000 27 C 1.395633 0.000000 28 H 2.151468 1.086537 0.000000 29 H 1.087111 2.151921 2.471010 0.000000 30 H 2.158371 3.406227 4.299472 2.488835 0.000000 31 H 3.399161 3.872843 4.959283 4.301339 2.489160 32 H 3.870656 3.394324 4.294831 4.957691 4.300447 33 H 4.700632 3.680906 3.947663 5.538991 5.994418 34 H 5.911765 4.752504 4.433421 6.441418 7.626668 35 H 6.613988 5.262892 4.628072 7.057792 8.608121 36 C 5.707747 4.559112 3.675843 5.862032 7.800894 37 C 4.922772 4.010220 3.123861 4.914792 6.959100 38 C 5.661546 4.995284 4.079241 5.400537 7.613801 39 C 6.951512 6.216671 5.230992 6.667025 8.948295 40 C 7.529190 6.585984 5.578944 7.393115 9.619536 41 C 6.988992 5.872247 4.922029 7.044627 9.108453 42 H 7.722069 6.513997 5.604541 7.863713 9.846668 43 H 8.578356 7.631560 6.609354 8.415310 10.676573 44 H 7.658362 7.056329 6.079475 7.251949 9.578054 45 H 5.446256 5.039418 4.225834 5.035738 7.235875 46 H 3.982353 3.116632 2.387635 4.067700 5.959655 31 32 33 34 35 31 H 0.000000 32 H 2.473944 0.000000 33 H 5.084625 3.285253 0.000000 34 H 7.258455 5.556105 2.426537 0.000000 35 H 8.338946 6.410821 4.100707 2.550152 0.000000 36 C 8.133275 6.727128 4.473765 2.821247 2.121861 37 C 7.619942 6.605880 4.514222 3.210764 3.397975 38 C 8.604561 7.840889 5.801806 4.386844 4.538486 39 C 9.916248 9.010738 6.837776 5.092527 4.765946 40 C 10.320017 9.105027 6.813543 4.855291 3.958977 41 C 9.512702 8.063970 5.754392 3.823234 2.571203 42 H 10.057920 8.405911 6.094315 4.128322 2.318163 43 H 11.384111 10.118375 7.792742 5.735070 4.629886 44 H 10.724058 9.965886 7.830383 6.091336 5.830092 45 H 8.468997 8.012588 6.163500 5.018847 5.498012 46 H 6.591888 5.709098 3.796640 3.050130 3.762766 36 37 38 39 40 36 C 0.000000 37 C 1.400876 0.000000 38 C 2.428851 1.395140 0.000000 39 C 2.811771 2.420442 1.396341 0.000000 40 C 2.430691 2.787544 2.412452 1.395478 0.000000 41 C 1.400693 2.410832 2.785210 2.419209 1.396191 42 H 2.154380 3.396687 3.872451 3.402980 2.154679 43 H 3.411509 3.874484 3.400187 2.157168 1.086979 44 H 3.898545 3.405764 2.158255 1.086777 2.157608 45 H 3.409843 2.151544 1.086968 2.157112 3.399527 46 H 2.154277 1.086314 2.153389 3.403325 3.873778 41 42 43 44 45 41 C 0.000000 42 H 1.087244 0.000000 43 H 2.152886 2.476016 0.000000 44 H 3.405165 4.301466 2.488770 0.000000 45 H 3.872149 4.959393 4.301648 2.488149 0.000000 46 H 3.396035 4.294892 4.960691 4.301025 2.474556 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303252 -0.396474 1.517248 2 6 0 0.363425 -1.323258 2.239217 3 6 0 -0.964032 -1.238989 2.165034 4 6 0 -1.705860 -0.209448 1.348069 5 6 0 -0.775470 0.833903 0.751262 6 6 0 0.566343 0.711610 0.769571 7 6 0 1.528783 1.698727 0.163304 8 8 0 2.266624 2.400835 0.822179 9 8 0 1.566475 1.599422 -1.175769 10 6 0 2.527069 2.448501 -1.824746 11 1 0 2.436169 2.230019 -2.888924 12 1 0 2.301989 3.499812 -1.626154 13 1 0 3.536323 2.224275 -1.470071 14 6 0 -1.503186 2.030117 0.224041 15 8 0 -2.713956 2.136688 0.251288 16 8 0 -0.695171 3.013572 -0.226573 17 6 0 -1.364871 4.196970 -0.688280 18 1 0 -0.571197 4.883401 -0.984132 19 1 0 -2.011634 3.963858 -1.538216 20 1 0 -1.970570 4.630329 0.111630 21 1 0 -2.409619 0.316444 2.006722 22 6 0 -2.562001 -0.910017 0.282010 23 6 0 -3.921514 -1.141306 0.519004 24 6 0 -4.701161 -1.833035 -0.408445 25 6 0 -4.131115 -2.298431 -1.594548 26 6 0 -2.777651 -2.065520 -1.843970 27 6 0 -1.998716 -1.379690 -0.910862 28 1 0 -0.948641 -1.194407 -1.119610 29 1 0 -2.325214 -2.416562 -2.768026 30 1 0 -4.737862 -2.832892 -2.320707 31 1 0 -5.756203 -2.000474 -0.207420 32 1 0 -4.375603 -0.767012 1.433591 33 1 0 -1.586361 -1.952206 2.701790 34 1 0 0.831727 -2.101884 2.837914 35 1 0 1.917278 0.132975 2.263231 36 6 0 2.290652 -1.153115 0.617370 37 6 0 1.860984 -2.205278 -0.201650 38 6 0 2.764282 -2.881110 -1.022454 39 6 0 4.111966 -2.515937 -1.035382 40 6 0 4.550260 -1.471886 -0.219775 41 6 0 3.645324 -0.797347 0.602075 42 1 0 3.991320 0.016706 1.234296 43 1 0 5.598648 -1.184846 -0.216023 44 1 0 4.815856 -3.045137 -1.672226 45 1 0 2.414786 -3.697238 -1.649579 46 1 0 0.816449 -2.503219 -0.185659 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2726237 0.1795884 0.1340344 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2327.4451893218 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.47D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133847/Gau-95070.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000070 0.000012 0.000019 Ang= 0.01 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) = -1151.26195743 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007746 0.000000661 -0.000005073 2 6 -0.000006403 0.000001545 0.000004375 3 6 0.000002207 0.000003582 0.000002322 4 6 0.000009380 -0.000008757 -0.000004072 5 6 -0.000021039 -0.000001454 0.000004603 6 6 -0.000006832 0.000006563 0.000020581 7 6 -0.000000225 0.000013999 -0.000024042 8 8 0.000002952 -0.000006902 -0.000007509 9 8 -0.000014014 -0.000003498 0.000009116 10 6 0.000005571 -0.000007373 -0.000003866 11 1 0.000000843 -0.000002449 0.000001708 12 1 -0.000003573 0.000000019 0.000000962 13 1 -0.000000231 0.000003271 0.000001143 14 6 0.000035523 0.000000415 -0.000001191 15 8 -0.000003489 0.000002023 -0.000003614 16 8 -0.000003853 -0.000015001 -0.000001010 17 6 0.000002600 0.000012216 0.000004983 18 1 0.000000321 0.000001611 0.000001456 19 1 -0.000000515 -0.000003191 0.000002599 20 1 -0.000001836 -0.000003425 -0.000003660 21 1 0.000000173 0.000000773 -0.000000904 22 6 -0.000011786 0.000009446 -0.000007275 23 6 0.000002263 -0.000001203 0.000007568 24 6 0.000002063 -0.000003888 0.000002997 25 6 0.000001195 0.000005640 -0.000001594 26 6 0.000001049 0.000004700 0.000000410 27 6 0.000000825 -0.000005295 0.000000419 28 1 0.000000175 0.000000665 -0.000000144 29 1 -0.000000097 -0.000000660 -0.000000170 30 1 -0.000001089 0.000000161 -0.000000260 31 1 -0.000000683 0.000000825 -0.000000522 32 1 0.000000833 0.000000571 -0.000000036 33 1 -0.000000813 0.000000112 -0.000001322 34 1 0.000002547 0.000000274 -0.000000786 35 1 0.000000925 -0.000002023 0.000001686 36 6 0.000002245 0.000001842 0.000004959 37 6 0.000004052 -0.000008876 0.000002171 38 6 -0.000002002 0.000005341 -0.000002352 39 6 0.000000299 0.000006816 0.000001974 40 6 -0.000001824 -0.000009436 -0.000002330 41 6 -0.000007027 0.000001696 -0.000004474 42 1 0.000001426 -0.000000604 0.000000220 43 1 0.000000802 0.000000391 0.000000195 44 1 -0.000000290 -0.000001296 0.000000063 45 1 -0.000000458 -0.000001180 0.000000092 46 1 0.000000064 0.000001353 -0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035523 RMS 0.000006195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026721 RMS 0.000003904 Search for a local minimum. Step number 27 out of a maximum of 248 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 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -4.11D-08 DEPred=-3.49D-08 R= 1.18D+00 Trust test= 1.18D+00 RLast= 3.37D-03 DXMaxT set to 1.59D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 ITU= 1 -1 1 0 -1 1 0 Eigenvalues --- 0.00057 0.00206 0.00325 0.00695 0.00980 Eigenvalues --- 0.01048 0.01179 0.01478 0.01505 0.01678 Eigenvalues --- 0.01810 0.01907 0.01951 0.02154 0.02171 Eigenvalues --- 0.02181 0.02656 0.02790 0.02808 0.02824 Eigenvalues --- 0.02828 0.02838 0.02848 0.02848 0.02857 Eigenvalues --- 0.02858 0.02861 0.02862 0.02864 0.02866 Eigenvalues --- 0.02866 0.02869 0.02956 0.04771 0.05490 Eigenvalues --- 0.06031 0.06314 0.06590 0.06714 0.06732 Eigenvalues --- 0.07232 0.10306 0.10337 0.10715 0.10759 Eigenvalues --- 0.15327 0.15866 0.15965 0.15979 0.15995 Eigenvalues --- 0.15997 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16009 0.16015 Eigenvalues --- 0.16032 0.16060 0.16176 0.16376 0.17460 Eigenvalues --- 0.19319 0.20649 0.21164 0.21946 0.21982 Eigenvalues --- 0.21999 0.22006 0.23411 0.23456 0.23566 Eigenvalues --- 0.23810 0.24231 0.24664 0.25033 0.25494 Eigenvalues --- 0.25779 0.26151 0.28054 0.28665 0.29838 Eigenvalues --- 0.30074 0.31219 0.31866 0.31887 0.31913 Eigenvalues --- 0.31934 0.31951 0.32008 0.32036 0.32091 Eigenvalues --- 0.32320 0.32897 0.33182 0.33209 0.33235 Eigenvalues --- 0.33246 0.33252 0.33255 0.33268 0.33312 Eigenvalues --- 0.33334 0.33618 0.33984 0.35600 0.38529 Eigenvalues --- 0.43201 0.44614 0.44820 0.50222 0.50350 Eigenvalues --- 0.50433 0.50524 0.50692 0.50733 0.53302 Eigenvalues --- 0.55443 0.55800 0.56482 0.56619 0.56712 Eigenvalues --- 0.56729 0.56776 0.57078 0.57899 0.72330 Eigenvalues --- 0.96899 0.98002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.97509467D-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. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.74406 -0.79190 0.04784 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00047085 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84304 0.00000 -0.00001 0.00001 -0.00000 2.84304 R2 2.88448 -0.00000 -0.00000 -0.00001 -0.00001 2.88447 R3 2.08199 0.00000 -0.00001 0.00001 -0.00000 2.08199 R4 2.90136 0.00000 0.00000 -0.00000 -0.00000 2.90136 R5 2.51749 -0.00000 0.00000 0.00000 0.00000 2.51749 R6 2.05625 -0.00000 0.00001 -0.00001 0.00000 2.05625 R7 2.85198 0.00000 0.00000 0.00000 0.00000 2.85198 R8 2.05631 -0.00000 0.00000 -0.00000 0.00000 2.05631 R9 2.87237 0.00000 -0.00001 -0.00000 -0.00001 2.87237 R10 2.07497 -0.00000 -0.00001 -0.00000 -0.00001 2.07496 R11 2.90321 0.00000 0.00001 0.00001 0.00002 2.90323 R12 2.54640 0.00001 -0.00000 0.00000 -0.00000 2.54640 R13 2.82731 0.00003 0.00002 0.00004 0.00006 2.82737 R14 2.84606 0.00002 -0.00002 0.00005 0.00002 2.84609 R15 2.29233 0.00001 0.00001 0.00000 0.00001 2.29234 R16 2.53843 -0.00002 -0.00001 -0.00003 -0.00004 2.53839 R17 2.71546 0.00000 -0.00001 0.00001 0.00000 2.71546 R18 2.06012 -0.00000 0.00000 -0.00000 -0.00000 2.06012 R19 2.06608 -0.00000 0.00000 -0.00001 -0.00001 2.06607 R20 2.06548 -0.00000 0.00001 0.00000 0.00001 2.06549 R21 2.29745 -0.00001 -0.00001 -0.00000 -0.00002 2.29743 R22 2.55157 -0.00000 0.00001 -0.00000 0.00001 2.55158 R23 2.71365 -0.00000 0.00001 -0.00001 0.00000 2.71365 R24 2.06026 -0.00000 0.00000 -0.00000 0.00000 2.06027 R25 2.06580 -0.00000 -0.00000 -0.00001 -0.00001 2.06579 R26 2.06537 0.00000 0.00001 0.00000 0.00001 2.06538 R27 2.64422 0.00001 -0.00000 0.00001 0.00001 2.64424 R28 2.64618 -0.00000 -0.00001 -0.00000 -0.00002 2.64616 R29 2.63649 0.00000 -0.00001 0.00000 -0.00001 2.63648 R30 2.05517 0.00000 0.00000 -0.00000 0.00000 2.05517 R31 2.63777 0.00000 -0.00001 0.00001 0.00000 2.63777 R32 2.05413 -0.00000 0.00000 -0.00000 0.00000 2.05413 R33 2.63772 0.00000 -0.00001 0.00000 -0.00001 2.63772 R34 2.05372 -0.00000 0.00000 -0.00000 0.00000 2.05372 R35 2.63736 0.00001 -0.00001 0.00001 0.00000 2.63737 R36 2.05434 -0.00000 0.00000 -0.00000 0.00000 2.05434 R37 2.05326 -0.00000 0.00000 0.00000 0.00000 2.05326 R38 2.64727 -0.00000 -0.00002 -0.00000 -0.00002 2.64725 R39 2.64693 0.00001 0.00001 0.00001 0.00002 2.64695 R40 2.63643 0.00001 0.00001 0.00001 0.00001 2.63645 R41 2.05284 0.00000 0.00000 0.00000 0.00000 2.05284 R42 2.63870 0.00000 -0.00002 0.00000 -0.00002 2.63868 R43 2.05407 -0.00000 0.00000 -0.00000 0.00000 2.05407 R44 2.63707 0.00001 0.00000 0.00001 0.00001 2.63708 R45 2.05371 -0.00000 0.00000 -0.00000 0.00000 2.05371 R46 2.63842 -0.00000 -0.00002 -0.00000 -0.00002 2.63840 R47 2.05409 -0.00000 0.00000 -0.00000 0.00000 2.05409 R48 2.05459 -0.00000 0.00000 0.00000 0.00000 2.05460 A1 1.96132 0.00000 -0.00001 0.00001 0.00000 1.96132 A2 1.89574 -0.00000 0.00001 -0.00002 -0.00001 1.89574 A3 1.95997 -0.00000 0.00003 -0.00002 0.00002 1.95999 A4 1.82540 -0.00000 0.00001 0.00001 0.00002 1.82543 A5 1.96183 0.00000 -0.00005 0.00000 -0.00004 1.96179 A6 1.84965 0.00000 -0.00001 0.00001 0.00001 1.84966 A7 2.16130 -0.00000 0.00000 -0.00001 -0.00000 2.16129 A8 2.02193 0.00000 -0.00000 0.00000 0.00000 2.02194 A9 2.09989 0.00000 0.00000 0.00000 0.00000 2.09989 A10 2.16891 0.00000 -0.00002 0.00000 -0.00002 2.16889 A11 2.09549 -0.00000 0.00000 -0.00001 -0.00000 2.09549 A12 2.01865 0.00000 0.00002 0.00000 0.00002 2.01867 A13 1.96052 0.00000 -0.00001 0.00000 -0.00001 1.96051 A14 1.89341 0.00000 0.00003 0.00000 0.00003 1.89344 A15 1.91609 -0.00001 0.00002 -0.00004 -0.00003 1.91606 A16 1.87453 -0.00000 0.00000 0.00000 0.00001 1.87454 A17 1.96239 0.00001 -0.00001 0.00002 0.00002 1.96241 A18 1.85196 0.00000 -0.00003 0.00001 -0.00002 1.85193 A19 2.14348 -0.00000 -0.00001 0.00000 -0.00000 2.14347 A20 1.97083 -0.00001 -0.00001 -0.00003 -0.00003 1.97080 A21 2.16722 0.00002 0.00002 0.00002 0.00004 2.16726 A22 2.15709 -0.00000 -0.00001 -0.00000 -0.00001 2.15708 A23 1.94386 -0.00000 0.00003 -0.00001 0.00002 1.94388 A24 2.17900 0.00001 -0.00002 0.00001 -0.00001 2.17898 A25 2.15246 0.00001 -0.00004 0.00001 -0.00002 2.15243 A26 1.95063 -0.00000 0.00003 -0.00000 0.00002 1.95065 A27 2.17387 -0.00001 0.00001 -0.00001 0.00000 2.17387 A28 2.01008 -0.00001 0.00002 -0.00002 -0.00000 2.01008 A29 1.84077 -0.00000 0.00001 -0.00001 -0.00000 1.84077 A30 1.92679 0.00000 0.00001 0.00000 0.00001 1.92681 A31 1.92783 -0.00000 -0.00001 -0.00001 -0.00002 1.92781 A32 1.93142 0.00000 0.00002 0.00001 0.00003 1.93144 A33 1.93118 0.00000 -0.00001 -0.00001 -0.00002 1.93117 A34 1.90542 0.00000 -0.00001 0.00001 -0.00000 1.90542 A35 2.14908 -0.00000 0.00001 -0.00002 -0.00001 2.14907 A36 1.99202 0.00000 0.00001 -0.00001 0.00000 1.99202 A37 2.14076 -0.00000 -0.00003 0.00003 0.00000 2.14077 A38 2.01358 -0.00001 -0.00000 -0.00002 -0.00002 2.01355 A39 1.84066 -0.00000 0.00001 -0.00001 -0.00000 1.84066 A40 1.92855 0.00000 0.00001 0.00001 0.00002 1.92857 A41 1.92825 0.00000 -0.00002 0.00000 -0.00001 1.92824 A42 1.93262 0.00000 0.00002 0.00001 0.00003 1.93265 A43 1.93093 -0.00000 -0.00002 -0.00002 -0.00004 1.93089 A44 1.90256 0.00000 -0.00001 0.00001 0.00000 1.90256 A45 2.09357 -0.00001 -0.00003 -0.00002 -0.00005 2.09352 A46 2.11753 0.00001 0.00003 0.00002 0.00005 2.11758 A47 2.07108 -0.00000 0.00000 -0.00000 -0.00000 2.07108 A48 2.10866 0.00000 0.00000 0.00000 0.00000 2.10867 A49 2.08429 0.00000 0.00000 -0.00000 0.00000 2.08429 A50 2.09018 -0.00000 -0.00000 -0.00000 -0.00001 2.09018 A51 2.09666 -0.00000 -0.00000 -0.00000 -0.00000 2.09666 A52 2.08958 0.00000 0.00000 0.00000 0.00000 2.08958 A53 2.09690 0.00000 0.00000 -0.00000 0.00000 2.09690 A54 2.08541 -0.00000 0.00000 -0.00000 -0.00000 2.08541 A55 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A56 2.09904 0.00000 -0.00000 0.00000 -0.00000 2.09904 A57 2.09869 0.00000 0.00000 0.00000 0.00001 2.09869 A58 2.09620 -0.00000 -0.00000 0.00000 -0.00000 2.09620 A59 2.08830 -0.00000 -0.00000 -0.00000 -0.00001 2.08829 A60 2.10583 0.00000 -0.00000 0.00000 -0.00000 2.10582 A61 2.08890 0.00000 0.00000 0.00000 0.00001 2.08890 A62 2.08833 -0.00000 -0.00000 -0.00000 -0.00000 2.08833 A63 2.11246 -0.00000 0.00003 -0.00002 0.00002 2.11248 A64 2.09811 0.00000 -0.00003 0.00001 -0.00002 2.09810 A65 2.07261 0.00000 -0.00000 0.00000 -0.00000 2.07261 A66 2.10507 0.00000 -0.00000 -0.00000 -0.00000 2.10507 A67 2.08553 0.00000 0.00001 0.00001 0.00001 2.08555 A68 2.09250 -0.00000 -0.00001 -0.00001 -0.00001 2.09249 A69 2.09863 -0.00000 0.00000 -0.00000 0.00000 2.09863 A70 2.08860 -0.00000 -0.00001 -0.00000 -0.00001 2.08859 A71 2.09595 0.00000 0.00000 0.00000 0.00001 2.09596 A72 2.08678 -0.00000 -0.00000 0.00000 -0.00000 2.08678 A73 2.09809 0.00000 0.00000 0.00000 0.00001 2.09809 A74 2.09830 -0.00000 -0.00000 -0.00000 -0.00000 2.09830 A75 2.09662 -0.00000 0.00000 -0.00000 -0.00000 2.09662 A76 2.09731 -0.00000 -0.00000 -0.00000 -0.00001 2.09730 A77 2.08923 0.00000 0.00000 0.00001 0.00001 2.08924 A78 2.10664 0.00000 0.00000 0.00000 0.00000 2.10664 A79 2.08472 -0.00000 -0.00000 -0.00001 -0.00001 2.08471 A80 2.09181 0.00000 0.00000 0.00000 0.00001 2.09182 D1 0.07070 -0.00000 0.00023 -0.00007 0.00016 0.07086 D2 -3.08331 -0.00000 0.00025 -0.00008 0.00017 -3.08314 D3 2.08167 -0.00000 0.00025 -0.00006 0.00019 2.08186 D4 -1.07234 0.00000 0.00027 -0.00008 0.00019 -1.07214 D5 -2.16161 -0.00000 0.00027 -0.00007 0.00020 -2.16141 D6 0.96757 -0.00000 0.00029 -0.00008 0.00021 0.96777 D7 -0.01017 0.00000 -0.00025 0.00006 -0.00019 -0.01036 D8 3.04864 0.00000 -0.00019 -0.00000 -0.00019 3.04845 D9 -2.06335 0.00000 -0.00027 0.00007 -0.00020 -2.06355 D10 0.99546 0.00000 -0.00020 0.00000 -0.00020 0.99526 D11 2.22116 -0.00000 -0.00025 0.00005 -0.00020 2.22096 D12 -1.00322 -0.00000 -0.00018 -0.00002 -0.00020 -1.00342 D13 0.76966 0.00000 -0.00035 0.00017 -0.00018 0.76948 D14 -2.37328 0.00000 -0.00033 0.00017 -0.00016 -2.37343 D15 -1.46238 0.00000 -0.00034 0.00017 -0.00016 -1.46254 D16 1.67787 0.00000 -0.00031 0.00017 -0.00014 1.67773 D17 2.83695 -0.00000 -0.00032 0.00015 -0.00017 2.83678 D18 -0.30599 -0.00000 -0.00030 0.00015 -0.00015 -0.30614 D19 0.00262 0.00000 0.00003 0.00001 0.00004 0.00267 D20 3.12534 0.00000 0.00002 -0.00001 0.00001 3.12536 D21 -3.12603 0.00000 0.00001 0.00003 0.00004 -3.12599 D22 -0.00330 0.00000 0.00000 0.00000 0.00001 -0.00330 D23 -0.12392 -0.00000 -0.00027 0.00005 -0.00022 -0.12414 D24 -2.19334 0.00000 -0.00029 0.00004 -0.00025 -2.19359 D25 2.07327 0.00000 -0.00027 0.00005 -0.00022 2.07304 D26 3.03579 -0.00000 -0.00027 0.00008 -0.00019 3.03560 D27 0.96637 -0.00000 -0.00029 0.00007 -0.00022 0.96615 D28 -1.05021 0.00000 -0.00027 0.00008 -0.00019 -1.05040 D29 0.18187 -0.00000 0.00025 -0.00006 0.00019 0.18206 D30 -2.90024 -0.00000 0.00018 -0.00004 0.00014 -2.90010 D31 2.26239 0.00000 0.00028 -0.00005 0.00023 2.26261 D32 -0.81973 -0.00000 0.00021 -0.00003 0.00018 -0.81955 D33 -1.98993 0.00000 0.00024 -0.00003 0.00022 -1.98971 D34 1.21115 0.00000 0.00016 0.00000 0.00017 1.21131 D35 1.69887 -0.00000 -0.00002 -0.00019 -0.00021 1.69866 D36 -1.39400 -0.00000 -0.00001 -0.00019 -0.00020 -1.39420 D37 -2.38820 -0.00000 -0.00002 -0.00020 -0.00022 -2.38842 D38 0.80211 -0.00000 -0.00001 -0.00020 -0.00021 0.80190 D39 -0.34384 0.00000 -0.00004 -0.00018 -0.00022 -0.34406 D40 2.84647 0.00000 -0.00003 -0.00018 -0.00020 2.84626 D41 -0.12150 -0.00000 0.00001 0.00000 0.00001 -0.12149 D42 3.11406 -0.00000 -0.00007 0.00008 0.00001 3.11407 D43 2.95387 0.00000 0.00009 -0.00003 0.00006 2.95393 D44 -0.09376 -0.00000 0.00002 0.00005 0.00006 -0.09370 D45 -0.02288 -0.00000 -0.00032 0.00024 -0.00008 -0.02296 D46 3.06470 -0.00000 -0.00037 0.00029 -0.00007 3.06463 D47 -3.10405 -0.00000 -0.00039 0.00027 -0.00013 -3.10418 D48 -0.01647 -0.00000 -0.00044 0.00032 -0.00012 -0.01659 D49 -1.11889 -0.00001 0.00019 -0.00023 -0.00004 -1.11893 D50 1.90777 -0.00000 0.00014 -0.00018 -0.00004 1.90774 D51 1.93868 -0.00000 0.00026 -0.00030 -0.00004 1.93864 D52 -1.31785 -0.00000 0.00021 -0.00024 -0.00004 -1.31788 D53 -3.07339 -0.00000 -0.00008 -0.00002 -0.00010 -3.07349 D54 -0.04840 0.00000 -0.00014 0.00004 -0.00010 -0.04850 D55 3.12475 0.00000 0.00044 0.00038 0.00081 3.12556 D56 -1.07152 0.00001 0.00047 0.00038 0.00085 -1.07067 D57 1.03757 0.00001 0.00045 0.00039 0.00084 1.03841 D58 -3.09905 -0.00000 -0.00007 -0.00002 -0.00009 -3.09914 D59 -0.01118 -0.00000 -0.00012 0.00004 -0.00008 -0.01126 D60 3.11533 0.00000 0.00056 0.00046 0.00103 3.11636 D61 -1.07864 0.00001 0.00060 0.00047 0.00107 -1.07757 D62 1.02829 0.00001 0.00059 0.00049 0.00108 1.02937 D63 -3.08711 -0.00000 0.00001 0.00000 0.00001 -3.08710 D64 0.06567 0.00000 0.00002 0.00001 0.00002 0.06570 D65 0.00706 0.00000 0.00000 -0.00000 0.00000 0.00706 D66 -3.12334 0.00000 0.00001 0.00000 0.00001 -3.12333 D67 3.09268 -0.00000 -0.00001 -0.00000 -0.00002 3.09266 D68 -0.06636 -0.00000 -0.00000 0.00000 -0.00000 -0.06636 D69 -0.00082 -0.00000 -0.00000 0.00000 -0.00000 -0.00082 D70 3.12333 -0.00000 0.00001 0.00001 0.00001 3.12335 D71 -0.00643 0.00000 -0.00000 0.00000 0.00000 -0.00643 D72 -3.13880 -0.00000 -0.00000 -0.00000 -0.00001 -3.13881 D73 3.12393 -0.00000 -0.00001 -0.00000 -0.00001 3.12392 D74 -0.00844 -0.00000 -0.00001 -0.00001 -0.00002 -0.00845 D75 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 D76 -3.13594 -0.00000 0.00001 -0.00001 -0.00000 -3.13594 D77 3.13179 0.00000 -0.00000 0.00001 0.00000 3.13180 D78 -0.00361 -0.00000 0.00001 -0.00000 0.00000 -0.00360 D79 0.00674 0.00000 0.00000 -0.00000 0.00000 0.00674 D80 -3.13306 0.00000 0.00001 0.00000 0.00001 -3.13305 D81 -3.14105 0.00000 -0.00000 0.00001 0.00000 -3.14105 D82 0.00234 0.00000 -0.00000 0.00001 0.00001 0.00234 D83 -0.00608 0.00000 -0.00000 0.00000 0.00000 -0.00608 D84 -3.13023 -0.00000 -0.00001 -0.00000 -0.00002 -3.13025 D85 3.13373 -0.00000 -0.00001 -0.00000 -0.00001 3.13372 D86 0.00957 -0.00000 -0.00002 -0.00001 -0.00002 0.00955 D87 3.13425 0.00000 -0.00000 0.00001 0.00001 3.13425 D88 -0.02082 0.00000 0.00001 0.00001 0.00002 -0.02080 D89 -0.00602 0.00000 -0.00003 0.00001 -0.00002 -0.00604 D90 3.12210 0.00000 -0.00001 0.00001 -0.00000 3.12210 D91 -3.13316 -0.00000 0.00001 -0.00001 0.00000 -3.13316 D92 0.00274 -0.00000 0.00004 -0.00002 0.00002 0.00276 D93 0.00712 -0.00000 0.00004 -0.00001 0.00003 0.00715 D94 -3.14017 -0.00000 0.00006 -0.00002 0.00004 -3.14012 D95 0.00144 -0.00000 0.00000 -0.00000 -0.00000 0.00144 D96 3.13838 -0.00000 -0.00003 -0.00000 -0.00003 3.13835 D97 -3.12662 -0.00000 -0.00001 -0.00000 -0.00002 -3.12664 D98 0.01032 -0.00000 -0.00004 -0.00001 -0.00005 0.01027 D99 0.00214 -0.00000 0.00001 -0.00001 0.00001 0.00215 D100 3.13765 -0.00000 0.00002 -0.00000 0.00002 3.13767 D101 -3.13478 0.00000 0.00004 -0.00000 0.00004 -3.13474 D102 0.00073 0.00000 0.00005 -0.00000 0.00005 0.00078 D103 -0.00105 0.00000 -0.00000 0.00001 0.00000 -0.00105 D104 3.13284 0.00000 -0.00000 0.00001 0.00001 3.13285 D105 -3.13656 0.00000 -0.00001 0.00000 -0.00001 -3.13657 D106 -0.00267 0.00000 -0.00001 0.00001 0.00001 -0.00266 D107 -0.00364 -0.00000 -0.00002 0.00000 -0.00002 -0.00366 D108 -3.13952 0.00000 -0.00005 0.00001 -0.00004 -3.13956 D109 -3.13757 -0.00000 -0.00002 -0.00001 -0.00003 -3.13760 D110 0.00974 0.00000 -0.00005 0.00000 -0.00005 0.00969 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001713 0.001800 YES RMS Displacement 0.000471 0.001200 YES Predicted change in Energy=-1.980981D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5045 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5264 -DE/DX = 0.0 ! ! R3 R(1,35) 1.1017 -DE/DX = 0.0 ! ! R4 R(1,36) 1.5353 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3322 -DE/DX = 0.0 ! ! R6 R(2,34) 1.0881 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5092 -DE/DX = 0.0 ! ! R8 R(3,33) 1.0882 -DE/DX = 0.0 ! ! R9 R(4,5) 1.52 -DE/DX = 0.0 ! ! R10 R(4,21) 1.098 -DE/DX = 0.0 ! ! R11 R(4,22) 1.5363 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3475 -DE/DX = 0.0 ! ! R13 R(5,14) 1.4961 -DE/DX = 0.0 ! ! R14 R(6,7) 1.5061 -DE/DX = 0.0 ! ! R15 R(7,8) 1.213 -DE/DX = 0.0 ! ! R16 R(7,9) 1.3433 -DE/DX = 0.0 ! ! R17 R(9,10) 1.437 -DE/DX = 0.0 ! ! R18 R(10,11) 1.0902 -DE/DX = 0.0 ! ! R19 R(10,12) 1.0933 -DE/DX = 0.0 ! ! R20 R(10,13) 1.093 -DE/DX = 0.0 ! ! R21 R(14,15) 1.2158 -DE/DX = 0.0 ! ! R22 R(14,16) 1.3502 -DE/DX = 0.0 ! ! R23 R(16,17) 1.436 -DE/DX = 0.0 ! ! R24 R(17,18) 1.0902 -DE/DX = 0.0 ! ! R25 R(17,19) 1.0932 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0929 -DE/DX = 0.0 ! ! R27 R(22,23) 1.3993 -DE/DX = 0.0 ! ! R28 R(22,27) 1.4003 -DE/DX = 0.0 ! ! R29 R(23,24) 1.3952 -DE/DX = 0.0 ! ! R30 R(23,32) 1.0875 -DE/DX = 0.0 ! ! R31 R(24,25) 1.3958 -DE/DX = 0.0 ! ! R32 R(24,31) 1.087 -DE/DX = 0.0 ! ! R33 R(25,26) 1.3958 -DE/DX = 0.0 ! ! R34 R(25,30) 1.0868 -DE/DX = 0.0 ! ! R35 R(26,27) 1.3956 -DE/DX = 0.0 ! ! R36 R(26,29) 1.0871 -DE/DX = 0.0 ! ! R37 R(27,28) 1.0865 -DE/DX = 0.0 ! ! R38 R(36,37) 1.4009 -DE/DX = 0.0 ! ! R39 R(36,41) 1.4007 -DE/DX = 0.0 ! ! R40 R(37,38) 1.3951 -DE/DX = 0.0 ! ! R41 R(37,46) 1.0863 -DE/DX = 0.0 ! ! R42 R(38,39) 1.3963 -DE/DX = 0.0 ! ! R43 R(38,45) 1.087 -DE/DX = 0.0 ! ! R44 R(39,40) 1.3955 -DE/DX = 0.0 ! ! R45 R(39,44) 1.0868 -DE/DX = 0.0 ! ! R46 R(40,41) 1.3962 -DE/DX = 0.0 ! ! R47 R(40,43) 1.087 -DE/DX = 0.0 ! ! R48 R(41,42) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.3753 -DE/DX = 0.0 ! ! A2 A(2,1,35) 108.6181 -DE/DX = 0.0 ! ! A3 A(2,1,36) 112.2982 -DE/DX = 0.0 ! ! A4 A(6,1,35) 104.5879 -DE/DX = 0.0 ! ! A5 A(6,1,36) 112.4046 -DE/DX = 0.0 ! ! A6 A(35,1,36) 105.9773 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.8332 -DE/DX = 0.0 ! ! A8 A(1,2,34) 115.8483 -DE/DX = 0.0 ! ! A9 A(3,2,34) 120.3147 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.2692 -DE/DX = 0.0 ! ! A11 A(2,3,33) 120.0629 -DE/DX = 0.0 ! ! A12 A(4,3,33) 115.6598 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3294 -DE/DX = 0.0 ! ! A14 A(3,4,21) 108.4847 -DE/DX = 0.0 ! ! A15 A(3,4,22) 109.7836 -DE/DX = 0.0 ! ! A16 A(5,4,21) 107.4026 -DE/DX = 0.0 ! ! A17 A(5,4,22) 112.4367 -DE/DX = 0.0 ! ! A18 A(21,4,22) 106.1093 -DE/DX = 0.0 ! ! A19 A(4,5,6) 122.8122 -DE/DX = 0.0 ! ! A20 A(4,5,14) 112.9202 -DE/DX = 0.0 ! ! A21 A(6,5,14) 124.1727 -DE/DX = 0.0 ! ! A22 A(1,6,5) 123.5921 -DE/DX = 0.0 ! ! A23 A(1,6,7) 111.375 -DE/DX = 0.0 ! ! A24 A(5,6,7) 124.8473 -DE/DX = 0.0 ! ! A25 A(6,7,8) 123.3266 -DE/DX = 0.0 ! ! A26 A(6,7,9) 111.7628 -DE/DX = 0.0 ! ! A27 A(8,7,9) 124.5536 -DE/DX = 0.0 ! ! A28 A(7,9,10) 115.1693 -DE/DX = 0.0 ! ! A29 A(9,10,11) 105.4683 -DE/DX = 0.0 ! ! A30 A(9,10,12) 110.3972 -DE/DX = 0.0 ! ! A31 A(9,10,13) 110.4566 -DE/DX = 0.0 ! ! A32 A(11,10,12) 110.662 -DE/DX = 0.0 ! ! A33 A(11,10,13) 110.6486 -DE/DX = 0.0 ! ! A34 A(12,10,13) 109.1725 -DE/DX = 0.0 ! ! A35 A(5,14,15) 123.1331 -DE/DX = 0.0 ! ! A36 A(5,14,16) 114.1343 -DE/DX = 0.0 ! ! A37 A(15,14,16) 122.6568 -DE/DX = 0.0 ! ! A38 A(14,16,17) 115.3694 -DE/DX = 0.0 ! ! A39 A(16,17,18) 105.4623 -DE/DX = 0.0 ! ! A40 A(16,17,19) 110.4976 -DE/DX = 0.0 ! ! A41 A(16,17,20) 110.4808 -DE/DX = 0.0 ! ! A42 A(18,17,19) 110.7307 -DE/DX = 0.0 ! ! A43 A(18,17,20) 110.6341 -DE/DX = 0.0 ! ! A44 A(19,17,20) 109.0085 -DE/DX = 0.0 ! ! A45 A(4,22,23) 119.9529 -DE/DX = 0.0 ! ! A46 A(4,22,27) 121.3256 -DE/DX = 0.0 ! ! A47 A(23,22,27) 118.6642 -DE/DX = 0.0 ! ! A48 A(22,23,24) 120.8176 -DE/DX = 0.0 ! ! A49 A(22,23,32) 119.4208 -DE/DX = 0.0 ! ! A50 A(24,23,32) 119.7586 -DE/DX = 0.0 ! ! A51 A(23,24,25) 120.1299 -DE/DX = 0.0 ! ! A52 A(23,24,31) 119.7242 -DE/DX = 0.0 ! ! A53 A(25,24,31) 120.1437 -DE/DX = 0.0 ! ! A54 A(24,25,26) 119.4853 -DE/DX = 0.0 ! ! A55 A(24,25,30) 120.2476 -DE/DX = 0.0 ! ! A56 A(26,25,30) 120.2661 -DE/DX = 0.0 ! ! A57 A(25,26,27) 120.2459 -DE/DX = 0.0 ! ! A58 A(25,26,29) 120.1033 -DE/DX = 0.0 ! ! A59 A(27,26,29) 119.6507 -DE/DX = 0.0 ! ! A60 A(22,27,26) 120.6549 -DE/DX = 0.0 ! ! A61 A(22,27,28) 119.6849 -DE/DX = 0.0 ! ! A62 A(26,27,28) 119.6527 -DE/DX = 0.0 ! ! A63 A(1,36,37) 121.035 -DE/DX = 0.0 ! ! A64 A(1,36,41) 120.2129 -DE/DX = 0.0 ! ! A65 A(37,36,41) 118.7521 -DE/DX = 0.0 ! ! A66 A(36,37,38) 120.6117 -DE/DX = 0.0 ! ! A67 A(36,37,46) 119.4923 -DE/DX = 0.0 ! ! A68 A(38,37,46) 119.8915 -DE/DX = 0.0 ! ! A69 A(37,38,39) 120.2424 -DE/DX = 0.0 ! ! A70 A(37,38,45) 119.668 -DE/DX = 0.0 ! ! A71 A(39,38,45) 120.089 -DE/DX = 0.0 ! ! A72 A(38,39,40) 119.5635 -DE/DX = 0.0 ! ! A73 A(38,39,44) 120.2116 -DE/DX = 0.0 ! ! A74 A(40,39,44) 120.224 -DE/DX = 0.0 ! ! A75 A(39,40,41) 120.1275 -DE/DX = 0.0 ! ! A76 A(39,40,43) 120.1667 -DE/DX = 0.0 ! ! A77 A(41,40,43) 119.7043 -DE/DX = 0.0 ! ! A78 A(36,41,40) 120.7016 -DE/DX = 0.0 ! ! A79 A(36,41,42) 119.4458 -DE/DX = 0.0 ! ! A80 A(40,41,42) 119.8518 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 4.0507 -DE/DX = 0.0 ! ! D2 D(6,1,2,34) -176.6607 -DE/DX = 0.0 ! ! D3 D(35,1,2,3) 119.271 -DE/DX = 0.0 ! ! D4 D(35,1,2,34) -61.4404 -DE/DX = 0.0 ! ! D5 D(36,1,2,3) -123.8513 -DE/DX = 0.0 ! ! D6 D(36,1,2,34) 55.4374 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.5826 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 174.6743 -DE/DX = 0.0 ! ! D9 D(35,1,6,5) -118.2212 -DE/DX = 0.0 ! ! D10 D(35,1,6,7) 57.0357 -DE/DX = 0.0 ! ! D11 D(36,1,6,5) 127.2631 -DE/DX = 0.0 ! ! D12 D(36,1,6,7) -57.48 -DE/DX = 0.0 ! ! D13 D(2,1,36,37) 44.0983 -DE/DX = 0.0 ! ! D14 D(2,1,36,41) -135.9787 -DE/DX = 0.0 ! ! D15 D(6,1,36,37) -83.7882 -DE/DX = 0.0 ! ! D16 D(6,1,36,41) 96.1348 -DE/DX = 0.0 ! ! D17 D(35,1,36,37) 162.5452 -DE/DX = 0.0 ! ! D18 D(35,1,36,41) -17.5318 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 0.1502 -DE/DX = 0.0 ! ! D20 D(1,2,3,33) 179.0691 -DE/DX = 0.0 ! ! D21 D(34,2,3,4) -179.1082 -DE/DX = 0.0 ! ! D22 D(34,2,3,33) -0.1894 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -7.0999 -DE/DX = 0.0 ! ! D24 D(2,3,4,21) -125.6693 -DE/DX = 0.0 ! ! D25 D(2,3,4,22) 118.7893 -DE/DX = 0.0 ! ! D26 D(33,3,4,5) 173.9382 -DE/DX = 0.0 ! ! D27 D(33,3,4,21) 55.3688 -DE/DX = 0.0 ! ! D28 D(33,3,4,22) -60.1726 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 10.4206 -DE/DX = 0.0 ! ! D30 D(3,4,5,14) -166.1714 -DE/DX = 0.0 ! ! D31 D(21,4,5,6) 129.6252 -DE/DX = 0.0 ! ! D32 D(21,4,5,14) -46.9669 -DE/DX = 0.0 ! ! D33 D(22,4,5,6) -114.0144 -DE/DX = 0.0 ! ! D34 D(22,4,5,14) 69.3935 -DE/DX = 0.0 ! ! D35 D(3,4,22,23) 97.3383 -DE/DX = 0.0 ! ! D36 D(3,4,22,27) -79.8706 -DE/DX = 0.0 ! ! D37 D(5,4,22,23) -136.8335 -DE/DX = 0.0 ! ! D38 D(5,4,22,27) 45.9576 -DE/DX = 0.0 ! ! D39 D(21,4,22,23) -19.7005 -DE/DX = 0.0 ! ! D40 D(21,4,22,27) 163.0906 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -6.9615 -DE/DX = 0.0 ! ! D42 D(4,5,6,7) 178.4223 -DE/DX = 0.0 ! ! D43 D(14,5,6,1) 169.2441 -DE/DX = 0.0 ! ! D44 D(14,5,6,7) -5.3722 -DE/DX = 0.0 ! ! D45 D(4,5,14,15) -1.3111 -DE/DX = 0.0 ! ! D46 D(4,5,14,16) 175.5944 -DE/DX = 0.0 ! ! D47 D(6,5,14,15) -177.8491 -DE/DX = 0.0 ! ! D48 D(6,5,14,16) -0.9436 -DE/DX = 0.0 ! ! D49 D(1,6,7,8) -64.1075 -DE/DX = 0.0 ! ! D50 D(1,6,7,9) 109.3075 -DE/DX = 0.0 ! ! D51 D(5,6,7,8) 111.078 -DE/DX = 0.0 ! ! D52 D(5,6,7,9) -75.507 -DE/DX = 0.0 ! ! D53 D(6,7,9,10) -176.0923 -DE/DX = 0.0 ! ! D54 D(8,7,9,10) -2.7734 -DE/DX = 0.0 ! ! D55 D(7,9,10,11) 179.0351 -DE/DX = 0.0 ! ! D56 D(7,9,10,12) -61.3936 -DE/DX = 0.0 ! ! D57 D(7,9,10,13) 59.4483 -DE/DX = 0.0 ! ! D58 D(5,14,16,17) -177.5624 -DE/DX = 0.0 ! ! D59 D(15,14,16,17) -0.6403 -DE/DX = 0.0 ! ! D60 D(14,16,17,18) 178.4955 -DE/DX = 0.0 ! ! D61 D(14,16,17,19) -61.8016 -DE/DX = 0.0 ! ! D62 D(14,16,17,20) 58.9166 -DE/DX = 0.0 ! ! D63 D(4,22,23,24) -176.8785 -DE/DX = 0.0 ! ! D64 D(4,22,23,32) 3.7628 -DE/DX = 0.0 ! ! D65 D(27,22,23,24) 0.4043 -DE/DX = 0.0 ! ! D66 D(27,22,23,32) -178.9544 -DE/DX = 0.0 ! ! D67 D(4,22,27,26) 177.1972 -DE/DX = 0.0 ! ! D68 D(4,22,27,28) -3.8024 -DE/DX = 0.0 ! ! D69 D(23,22,27,26) -0.0467 -DE/DX = 0.0 ! ! D70 D(23,22,27,28) 178.9537 -DE/DX = 0.0 ! ! D71 D(22,23,24,25) -0.3685 -DE/DX = 0.0 ! ! D72 D(22,23,24,31) -179.84 -DE/DX = 0.0 ! ! D73 D(32,23,24,25) 178.9881 -DE/DX = 0.0 ! ! D74 D(32,23,24,31) -0.4835 -DE/DX = 0.0 ! ! D75 D(23,24,25,26) -0.0309 -DE/DX = 0.0 ! ! D76 D(23,24,25,30) -179.6761 -DE/DX = 0.0 ! ! D77 D(31,24,25,26) 179.4384 -DE/DX = 0.0 ! ! D78 D(31,24,25,30) -0.2068 -DE/DX = 0.0 ! ! D79 D(24,25,26,27) 0.3859 -DE/DX = 0.0 ! ! D80 D(24,25,26,29) -179.5113 -DE/DX = 0.0 ! ! D81 D(30,25,26,27) -179.969 -DE/DX = 0.0 ! ! D82 D(30,25,26,29) 0.1339 -DE/DX = 0.0 ! ! D83 D(25,26,27,22) -0.3483 -DE/DX = 0.0 ! ! D84 D(25,26,27,28) -179.349 -DE/DX = 0.0 ! ! D85 D(29,26,27,22) 179.5493 -DE/DX = 0.0 ! ! D86 D(29,26,27,28) 0.5486 -DE/DX = 0.0 ! ! D87 D(1,36,37,38) 179.5792 -DE/DX = 0.0 ! ! D88 D(1,36,37,46) -1.1928 -DE/DX = 0.0 ! ! D89 D(41,36,37,38) -0.3448 -DE/DX = 0.0 ! ! D90 D(41,36,37,46) 178.8831 -DE/DX = 0.0 ! ! D91 D(1,36,41,40) -179.5169 -DE/DX = 0.0 ! ! D92 D(1,36,41,42) 0.157 -DE/DX = 0.0 ! ! D93 D(37,36,41,40) 0.4079 -DE/DX = 0.0 ! ! D94 D(37,36,41,42) -179.9182 -DE/DX = 0.0 ! ! D95 D(36,37,38,39) 0.0827 -DE/DX = 0.0 ! ! D96 D(36,37,38,45) 179.8161 -DE/DX = 0.0 ! ! D97 D(46,37,38,39) -179.1422 -DE/DX = 0.0 ! ! D98 D(46,37,38,45) 0.5912 -DE/DX = 0.0 ! ! D99 D(37,38,39,40) 0.1228 -DE/DX = 0.0 ! ! D100 D(37,38,39,44) 179.7741 -DE/DX = 0.0 ! ! D101 D(45,38,39,40) -179.6095 -DE/DX = 0.0 ! ! D102 D(45,38,39,44) 0.0417 -DE/DX = 0.0 ! ! D103 D(38,39,40,41) -0.0603 -DE/DX = 0.0 ! ! D104 D(38,39,40,43) 179.4984 -DE/DX = 0.0 ! ! D105 D(44,39,40,41) -179.7116 -DE/DX = 0.0 ! ! D106 D(44,39,40,43) -0.1528 -DE/DX = 0.0 ! ! D107 D(39,40,41,36) -0.2086 -DE/DX = 0.0 ! ! D108 D(39,40,41,42) -179.8812 -DE/DX = 0.0 ! ! D109 D(43,40,41,36) -179.7694 -DE/DX = 0.0 ! ! D110 D(43,40,41,42) 0.558 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011841 -0.005169 0.165431 2 6 0 0.045221 0.068124 1.667747 3 6 0 1.167505 0.069606 2.385540 4 6 0 2.554444 0.001598 1.794381 5 6 0 2.531490 -0.242658 0.294315 6 6 0 1.402894 -0.177105 -0.438982 7 6 0 1.332628 -0.377094 -1.930061 8 8 0 0.802587 -1.336608 -2.449552 9 8 0 1.795118 0.692433 -2.598354 10 6 0 1.680475 0.615821 -4.028680 11 1 0 2.080292 1.558303 -4.403310 12 1 0 2.259217 -0.228556 -4.412659 13 1 0 0.634346 0.497085 -4.322246 14 6 0 3.866933 -0.638201 -0.252127 15 8 0 4.866010 -0.727662 0.434828 16 8 0 3.855108 -0.952262 -1.565273 17 6 0 5.112328 -1.388506 -2.104894 18 1 0 4.914192 -1.621992 -3.151251 19 1 0 5.860804 -0.596265 -2.020217 20 1 0 5.469811 -2.274226 -1.573638 21 1 0 3.088743 -0.839344 2.255901 22 6 0 3.342635 1.265491 2.170663 23 6 0 4.221404 1.242577 3.259320 24 6 0 4.897229 2.396614 3.656763 25 6 0 4.708519 3.593093 2.963069 26 6 0 3.840285 3.624257 1.870586 27 6 0 3.160060 2.469885 1.480061 28 1 0 2.494655 2.502453 0.621727 29 1 0 3.691914 4.548755 1.318226 30 1 0 5.237994 4.491933 3.267766 31 1 0 5.577822 2.358031 4.503441 32 1 0 4.385500 0.309792 3.793874 33 1 0 1.120622 0.140011 3.470401 34 1 0 -0.922374 0.134037 2.161121 35 1 0 -0.533662 -0.915562 -0.130280 36 6 0 -0.756111 1.168976 -0.458171 37 6 0 -0.566207 2.479837 -0.002064 38 6 0 -1.262256 3.541326 -0.581007 39 6 0 -2.160512 3.307673 -1.624229 40 6 0 -2.359597 2.004728 -2.082551 41 6 0 -1.663258 0.943314 -1.501293 42 1 0 -1.820373 -0.069822 -1.863190 43 1 0 -3.062560 1.810651 -2.888591 44 1 0 -2.705184 4.134456 -2.072388 45 1 0 -1.105355 4.552019 -0.213068 46 1 0 0.120793 2.666323 0.818504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504474 0.000000 3 C 2.504004 1.332197 0.000000 4 C 3.019661 2.513296 1.509203 0.000000 5 C 2.534097 2.857348 2.516185 1.519995 0.000000 6 C 1.526403 2.518278 2.845031 2.519109 1.347498 7 C 2.504775 3.847059 4.341800 3.937983 2.530454 8 O 3.039103 4.415771 5.048635 4.782339 3.422666 9 O 3.362325 4.653119 5.061720 4.511091 3.127967 10 C 4.556373 5.951749 6.457841 5.920231 4.488820 11 H 5.253221 6.574183 7.009842 6.407770 5.051210 12 H 5.104851 6.477742 6.891752 6.218317 4.714864 13 H 4.558400 6.034160 6.742506 6.430039 5.045693 14 C 3.928972 4.334778 3.839947 2.513994 1.496149 15 O 4.915031 5.039184 4.256742 2.779126 2.388504 16 O 4.320072 5.099887 4.886343 3.726775 2.390307 17 C 5.751779 6.483068 6.152375 4.866160 3.705387 18 H 6.135759 7.055928 6.896030 5.715219 4.410414 19 H 6.271908 6.918346 6.471565 5.083367 4.070188 20 H 6.161365 6.739389 6.299086 5.002229 4.031160 21 H 3.812249 3.229931 2.129355 1.098026 2.124708 22 C 4.090198 3.543945 2.491487 1.536313 2.540305 23 C 5.371168 4.620925 3.386098 2.542604 3.721960 24 C 6.467223 5.737597 4.576223 3.833172 4.885542 25 C 6.544697 5.987455 5.028647 4.347955 5.155065 26 C 5.544120 5.204780 4.477106 3.844848 4.376141 27 C 4.214905 3.937753 3.248308 2.560860 3.026381 28 H 3.558193 3.608302 3.284983 2.762782 2.764813 29 H 5.967420 5.787624 5.251151 4.711390 5.035139 30 H 7.560495 7.006785 6.074882 5.434650 6.211516 31 H 7.441989 6.625293 5.401231 4.693890 5.810375 32 H 5.691546 4.839095 3.520879 2.728685 3.998683 33 H 3.489026 2.100289 1.088154 2.209988 3.496356 34 H 2.207921 1.088119 2.102881 3.498614 3.944115 35 H 1.101742 2.129706 3.192785 3.752586 3.166740 36 C 1.535332 2.524586 3.604942 4.170915 3.656128 37 C 2.556844 2.996410 3.809938 4.371195 4.134677 38 C 3.841629 4.339299 5.172715 5.721829 5.429294 39 C 4.347059 5.118304 6.135065 6.696852 6.188744 40 C 3.836252 4.857810 6.012403 6.571980 5.884129 41 C 2.546280 3.705088 4.887132 5.434823 4.714515 42 H 2.734317 3.995872 5.196014 5.702802 4.860393 43 H 4.698531 5.784023 6.981486 7.533500 6.755766 44 H 5.433834 6.171580 7.168951 7.726325 7.223792 45 H 4.707372 4.996659 5.657799 6.174974 6.039289 46 H 2.752316 2.734513 3.208450 3.738416 3.814238 6 7 8 9 10 6 C 0.000000 7 C 1.506071 0.000000 8 O 2.397333 1.213046 0.000000 9 O 2.360682 1.343279 2.263684 0.000000 10 C 3.686694 2.347569 2.660134 1.436957 0.000000 11 H 4.380229 3.228269 3.718899 2.022109 1.090171 12 H 4.065224 2.654039 2.683904 2.086938 1.093323 13 H 4.015586 2.640896 2.626351 2.087428 1.093007 14 C 2.513765 3.050630 3.834927 3.401145 4.540432 15 O 3.613838 4.266191 5.020147 4.543923 5.645838 16 O 2.807624 2.612813 3.201181 2.831225 3.640919 17 C 4.242953 3.916586 4.323812 3.946858 4.415416 18 H 4.666188 3.983551 4.180805 3.923122 4.029221 19 H 4.748575 4.534373 5.130108 4.304044 4.793562 20 H 4.714358 4.565351 4.840386 4.832647 5.360847 21 H 3.247006 4.562883 5.255005 5.252009 6.602779 22 C 3.557235 4.853262 5.879553 5.046456 6.451101 23 C 4.861784 6.156139 7.136647 6.364108 7.743649 24 C 5.967372 7.184179 8.245612 7.187058 8.519669 25 C 6.059332 7.148549 8.297875 6.916008 8.180328 26 C 5.072015 6.061689 7.245784 5.722738 6.965401 27 C 3.711727 4.803512 5.957258 4.653587 5.997746 28 H 3.081733 4.019169 5.199446 3.759581 5.084147 29 H 5.537251 6.354651 7.561869 5.814522 6.935652 30 H 7.088575 8.122606 9.291526 7.791082 8.995461 31 H 6.948704 8.178786 9.208548 8.216968 9.540530 32 H 5.200969 6.523440 7.384326 6.907754 8.282703 33 H 3.932368 5.429304 6.109615 6.131060 7.534989 34 H 3.502031 4.699369 5.137761 5.509008 6.732056 35 H 2.095439 2.648056 2.709587 3.755030 4.737622 36 C 2.544328 2.986574 3.559928 3.363962 4.357920 37 C 3.335806 3.935074 4.735931 3.938450 4.973507 38 C 4.577109 4.889518 5.616874 4.640411 5.394876 39 C 5.123120 5.086558 5.570499 4.841013 5.270734 40 C 4.649522 4.396460 4.615044 4.387463 4.694536 41 C 3.432948 3.301917 3.489646 3.636873 4.204222 42 H 3.525525 3.168644 2.971277 3.767396 4.173175 43 H 5.467361 5.002268 5.003734 4.993163 5.022330 44 H 6.175264 6.056259 6.509935 5.690068 5.953307 45 H 5.357889 5.760902 6.581644 5.385048 6.149260 46 H 3.363056 4.276160 5.212340 4.286552 5.489295 11 12 13 14 15 11 H 0.000000 12 H 1.795819 0.000000 13 H 1.795415 1.781835 0.000000 14 C 5.024842 4.479128 5.320184 0.000000 15 O 6.032698 5.526537 6.483574 1.215757 0.000000 16 O 4.184180 3.343386 4.480493 1.350231 2.252281 17 C 4.812446 3.848572 5.340826 2.355146 2.635826 18 H 4.439924 3.252954 4.917195 3.235663 3.696229 19 H 4.961206 4.339403 5.814690 2.665225 2.652193 20 H 5.846723 4.748971 6.214237 2.644274 2.605834 21 H 7.149181 6.747657 7.147176 2.633675 2.547049 22 C 6.700475 6.837112 7.076944 3.125515 3.050647 23 C 7.962409 8.054420 8.420385 3.999155 3.503586 24 C 8.579200 8.886292 9.243644 5.054803 4.488088 25 C 8.081553 8.660569 8.902807 5.380484 5.008566 26 C 6.835753 7.538111 7.642540 4.761846 4.696032 27 C 6.050697 6.543490 6.628570 3.627719 3.771880 28 H 5.129728 5.732267 5.650231 3.537015 4.011471 29 H 6.654030 7.597261 7.588127 5.422284 5.477177 30 H 8.799016 9.494475 9.734509 6.370851 5.950469 31 H 9.602213 9.859027 10.285613 5.875371 5.155753 32 H 8.606195 8.494591 8.943022 4.187807 3.548294 33 H 8.057782 7.973386 7.815965 4.690955 4.898519 34 H 7.357737 7.312221 6.677516 5.418264 6.101475 35 H 5.586730 5.158577 4.575193 4.411011 5.432413 36 C 4.874513 5.165585 4.161235 4.967986 6.000244 37 C 5.217676 5.896758 4.902713 5.425627 6.323599 38 C 5.451147 6.426067 5.182795 6.624590 7.537361 39 C 5.363582 6.309855 4.794781 7.333668 8.360362 40 C 5.029696 5.634750 4.031490 7.007511 8.124811 41 C 4.776409 5.023459 3.665498 5.885968 7.012279 42 H 4.931348 4.813319 3.520509 5.938353 7.100800 43 H 5.367213 5.899360 4.177072 7.808053 8.963836 44 H 5.913589 7.011278 5.426304 8.323721 9.340733 45 H 6.055478 7.197973 6.029460 7.187737 7.996999 46 H 5.686360 6.349665 5.603270 5.108787 5.846660 16 17 18 19 20 16 O 0.000000 17 C 1.436002 0.000000 18 H 2.021268 1.090245 0.000000 19 H 2.087229 1.093176 1.796504 0.000000 20 H 2.086846 1.092945 1.795267 1.779849 0.000000 21 H 3.898902 4.838700 5.760390 5.101823 4.732203 22 C 4.374731 5.334407 6.255407 5.231710 5.574429 23 C 5.313021 6.040790 7.055575 5.826019 6.106056 24 C 6.290519 6.897107 7.905601 6.489522 7.035743 25 C 6.472592 7.117840 8.038926 6.611477 7.455650 26 C 5.722750 6.523062 7.341339 6.085529 7.022118 27 C 4.633383 5.616978 6.424133 5.380265 6.096443 28 H 4.309159 5.424596 6.091024 5.283264 6.040517 29 H 6.213082 6.999029 7.716756 6.505423 7.620818 30 H 7.410121 7.966231 8.870666 7.364810 8.323091 31 H 7.124259 7.610738 8.653051 7.167012 7.642013 32 H 5.531234 6.181259 7.228144 6.066393 6.055003 33 H 5.833394 7.025240 7.832120 7.290976 7.084230 34 H 6.155517 7.545505 8.085199 8.001778 7.785126 35 H 4.617560 5.999998 6.269324 6.675554 6.322258 36 C 5.195062 6.609916 6.869827 7.024218 7.201529 37 C 5.811278 7.185522 7.535062 7.405527 7.842479 38 C 6.881026 8.201268 8.450711 8.362355 8.951351 39 C 7.371446 8.670602 8.756988 8.929673 9.454205 40 C 6.901734 8.206352 8.197758 8.622300 8.936895 41 C 5.835209 7.190986 7.250242 7.697473 7.825501 42 H 5.751395 7.061139 7.030128 7.700798 7.621681 43 H 7.565645 8.813488 8.687958 9.282982 9.550743 44 H 8.316808 9.571711 9.610179 9.785632 10.399544 45 H 7.532049 8.805023 9.109681 8.848616 9.575050 46 H 5.720285 7.064228 7.558127 7.186832 7.664423 21 22 23 24 25 21 H 0.000000 22 C 2.121805 0.000000 23 C 2.573746 1.399263 0.000000 24 C 3.962884 2.429958 1.395170 0.000000 25 C 4.771819 2.812700 2.418671 1.395846 0.000000 26 C 4.542799 2.429297 2.783206 2.411362 1.395823 27 C 3.399707 1.400296 2.408007 2.785885 2.420462 28 H 3.767104 2.156003 3.394974 3.872338 3.401849 29 H 5.502242 3.410054 3.870274 3.399007 2.156915 30 H 5.836580 3.899481 3.404679 2.158195 1.086783 31 H 4.633590 3.410508 2.152195 1.086996 2.157270 32 H 2.316776 2.153077 1.087549 2.153019 3.402153 33 H 2.511503 2.809513 3.297735 4.403379 5.005414 34 H 4.128622 4.412548 5.375254 6.420590 6.656963 35 H 4.338374 5.007695 6.225561 7.403160 7.574777 36 C 5.116878 4.870298 6.212956 7.099298 6.887918 37 C 5.429000 4.634051 5.923569 6.575947 6.152568 38 C 6.794815 5.827189 7.078339 7.563617 6.943581 39 C 7.733553 6.989731 8.297140 8.861750 8.264887 40 C 7.522987 7.152045 8.510349 9.260390 8.828332 41 C 6.314736 6.216592 7.575107 8.470986 8.218966 42 H 6.454340 6.686679 8.029046 9.037663 8.907085 43 H 8.445520 8.180450 9.548594 10.321979 9.889828 44 H 8.777378 7.925311 9.206938 9.676773 8.978413 45 H 7.263131 6.022296 7.168281 7.460052 6.693916 46 H 4.812956 3.764430 4.979925 5.562625 5.148330 26 27 28 29 30 26 C 0.000000 27 C 1.395633 0.000000 28 H 2.151468 1.086537 0.000000 29 H 1.087111 2.151921 2.471010 0.000000 30 H 2.158371 3.406227 4.299472 2.488835 0.000000 31 H 3.399161 3.872843 4.959283 4.301339 2.489160 32 H 3.870656 3.394324 4.294831 4.957691 4.300447 33 H 4.700632 3.680906 3.947663 5.538991 5.994418 34 H 5.911765 4.752504 4.433421 6.441418 7.626668 35 H 6.613988 5.262892 4.628072 7.057792 8.608121 36 C 5.707747 4.559112 3.675843 5.862032 7.800894 37 C 4.922772 4.010220 3.123861 4.914792 6.959100 38 C 5.661546 4.995284 4.079241 5.400537 7.613801 39 C 6.951512 6.216671 5.230992 6.667025 8.948295 40 C 7.529190 6.585984 5.578944 7.393115 9.619536 41 C 6.988992 5.872247 4.922029 7.044627 9.108453 42 H 7.722069 6.513997 5.604541 7.863713 9.846668 43 H 8.578356 7.631560 6.609354 8.415310 10.676573 44 H 7.658362 7.056329 6.079475 7.251949 9.578054 45 H 5.446256 5.039418 4.225834 5.035738 7.235875 46 H 3.982353 3.116632 2.387635 4.067700 5.959655 31 32 33 34 35 31 H 0.000000 32 H 2.473944 0.000000 33 H 5.084625 3.285253 0.000000 34 H 7.258455 5.556105 2.426537 0.000000 35 H 8.338946 6.410821 4.100707 2.550152 0.000000 36 C 8.133275 6.727128 4.473765 2.821247 2.121861 37 C 7.619942 6.605880 4.514222 3.210764 3.397975 38 C 8.604561 7.840889 5.801806 4.386844 4.538486 39 C 9.916248 9.010738 6.837776 5.092527 4.765946 40 C 10.320017 9.105027 6.813543 4.855291 3.958977 41 C 9.512702 8.063970 5.754392 3.823234 2.571203 42 H 10.057920 8.405911 6.094315 4.128322 2.318163 43 H 11.384111 10.118375 7.792742 5.735070 4.629886 44 H 10.724058 9.965886 7.830383 6.091336 5.830092 45 H 8.468997 8.012588 6.163500 5.018847 5.498012 46 H 6.591888 5.709098 3.796640 3.050130 3.762766 36 37 38 39 40 36 C 0.000000 37 C 1.400876 0.000000 38 C 2.428851 1.395140 0.000000 39 C 2.811771 2.420442 1.396341 0.000000 40 C 2.430691 2.787544 2.412452 1.395478 0.000000 41 C 1.400693 2.410832 2.785210 2.419209 1.396191 42 H 2.154380 3.396687 3.872451 3.402980 2.154679 43 H 3.411509 3.874484 3.400187 2.157168 1.086979 44 H 3.898545 3.405764 2.158255 1.086777 2.157608 45 H 3.409843 2.151544 1.086968 2.157112 3.399527 46 H 2.154277 1.086314 2.153389 3.403325 3.873778 41 42 43 44 45 41 C 0.000000 42 H 1.087244 0.000000 43 H 2.152886 2.476016 0.000000 44 H 3.405165 4.301466 2.488770 0.000000 45 H 3.872149 4.959393 4.301648 2.488149 0.000000 46 H 3.396035 4.294892 4.960691 4.301025 2.474556 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303252 -0.396474 1.517248 2 6 0 0.363425 -1.323258 2.239217 3 6 0 -0.964032 -1.238989 2.165034 4 6 0 -1.705860 -0.209448 1.348069 5 6 0 -0.775470 0.833903 0.751262 6 6 0 0.566343 0.711610 0.769571 7 6 0 1.528783 1.698727 0.163304 8 8 0 2.266624 2.400835 0.822179 9 8 0 1.566475 1.599422 -1.175769 10 6 0 2.527069 2.448501 -1.824746 11 1 0 2.436169 2.230019 -2.888924 12 1 0 2.301989 3.499812 -1.626154 13 1 0 3.536323 2.224275 -1.470071 14 6 0 -1.503186 2.030117 0.224041 15 8 0 -2.713956 2.136688 0.251288 16 8 0 -0.695171 3.013572 -0.226573 17 6 0 -1.364871 4.196970 -0.688280 18 1 0 -0.571197 4.883401 -0.984132 19 1 0 -2.011634 3.963858 -1.538216 20 1 0 -1.970570 4.630329 0.111630 21 1 0 -2.409619 0.316444 2.006722 22 6 0 -2.562001 -0.910017 0.282010 23 6 0 -3.921514 -1.141306 0.519004 24 6 0 -4.701161 -1.833035 -0.408445 25 6 0 -4.131115 -2.298431 -1.594548 26 6 0 -2.777651 -2.065520 -1.843970 27 6 0 -1.998716 -1.379690 -0.910862 28 1 0 -0.948641 -1.194407 -1.119610 29 1 0 -2.325214 -2.416562 -2.768026 30 1 0 -4.737862 -2.832892 -2.320707 31 1 0 -5.756203 -2.000474 -0.207420 32 1 0 -4.375603 -0.767012 1.433591 33 1 0 -1.586361 -1.952206 2.701790 34 1 0 0.831727 -2.101884 2.837914 35 1 0 1.917278 0.132975 2.263231 36 6 0 2.290652 -1.153115 0.617370 37 6 0 1.860984 -2.205278 -0.201650 38 6 0 2.764282 -2.881110 -1.022454 39 6 0 4.111966 -2.515937 -1.035382 40 6 0 4.550260 -1.471886 -0.219775 41 6 0 3.645324 -0.797347 0.602075 42 1 0 3.991320 0.016706 1.234296 43 1 0 5.598648 -1.184846 -0.216023 44 1 0 4.815856 -3.045137 -1.672226 45 1 0 2.414786 -3.697238 -1.649579 46 1 0 0.816449 -2.503219 -0.185659 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2726237 0.1795884 0.1340344 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19421 -19.19297 -19.13730 -19.13502 -10.31901 Alpha occ. eigenvalues -- -10.31628 -10.24177 -10.24012 -10.22487 -10.21581 Alpha occ. eigenvalues -- -10.21470 -10.20627 -10.20069 -10.19400 -10.19193 Alpha occ. eigenvalues -- -10.19156 -10.19142 -10.19094 -10.18995 -10.18980 Alpha occ. eigenvalues -- -10.18896 -10.18496 -10.18463 -10.18359 -10.18258 Alpha occ. eigenvalues -- -10.18220 -1.10648 -1.10063 -1.01520 -1.01304 Alpha occ. eigenvalues -- -0.87348 -0.85488 -0.84038 -0.79150 -0.78397 Alpha occ. eigenvalues -- -0.74596 -0.74332 -0.73851 -0.73730 -0.71994 Alpha occ. eigenvalues -- -0.70949 -0.65090 -0.63627 -0.60643 -0.59971 Alpha occ. eigenvalues -- -0.59156 -0.58631 -0.56895 -0.56237 -0.53481 Alpha occ. eigenvalues -- -0.51950 -0.51352 -0.49832 -0.49476 -0.48346 Alpha occ. eigenvalues -- -0.47334 -0.47064 -0.46470 -0.46307 -0.45791 Alpha occ. eigenvalues -- -0.45249 -0.44577 -0.43980 -0.42927 -0.42547 Alpha occ. eigenvalues -- -0.41872 -0.41438 -0.41290 -0.40933 -0.39559 Alpha occ. eigenvalues -- -0.39206 -0.39127 -0.37616 -0.36624 -0.36187 Alpha occ. eigenvalues -- -0.35570 -0.35322 -0.34577 -0.34036 -0.33792 Alpha occ. eigenvalues -- -0.33282 -0.33174 -0.30756 -0.29635 -0.28813 Alpha occ. eigenvalues -- -0.27771 -0.26643 -0.25110 -0.24993 -0.24489 Alpha occ. eigenvalues -- -0.24142 -0.23330 Alpha virt. eigenvalues -- -0.05125 -0.00629 -0.00421 0.00049 0.00477 Alpha virt. eigenvalues -- 0.01739 0.03234 0.07448 0.09108 0.09652 Alpha virt. eigenvalues -- 0.10369 0.11020 0.12432 0.12624 0.13315 Alpha virt. eigenvalues -- 0.13703 0.13890 0.14480 0.14975 0.15130 Alpha virt. eigenvalues -- 0.15780 0.16066 0.16467 0.17142 0.17327 Alpha virt. eigenvalues -- 0.17409 0.18134 0.18458 0.18716 0.19558 Alpha virt. eigenvalues -- 0.19729 0.20548 0.21619 0.22875 0.23808 Alpha virt. eigenvalues -- 0.24929 0.26406 0.27252 0.29364 0.30135 Alpha virt. eigenvalues -- 0.30494 0.30758 0.31356 0.31394 0.33223 Alpha virt. eigenvalues -- 0.33892 0.34092 0.34947 0.35456 0.38394 Alpha virt. eigenvalues -- 0.39565 0.40369 0.44964 0.46199 0.48166 Alpha virt. eigenvalues -- 0.49263 0.49732 0.50410 0.50808 0.51818 Alpha virt. eigenvalues -- 0.52215 0.52279 0.53100 0.53705 0.54056 Alpha virt. eigenvalues -- 0.54507 0.55548 0.55758 0.56190 0.56405 Alpha virt. eigenvalues -- 0.56721 0.57529 0.57959 0.58942 0.59269 Alpha virt. eigenvalues -- 0.59802 0.59954 0.60123 0.60694 0.60907 Alpha virt. eigenvalues -- 0.60953 0.61286 0.61589 0.61964 0.62382 Alpha virt. eigenvalues -- 0.62484 0.62576 0.62913 0.63438 0.65054 Alpha virt. eigenvalues -- 0.65634 0.66593 0.67474 0.67976 0.69099 Alpha virt. eigenvalues -- 0.69157 0.70817 0.71311 0.71402 0.73544 Alpha virt. eigenvalues -- 0.75022 0.75828 0.77585 0.79445 0.80519 Alpha virt. eigenvalues -- 0.80753 0.82151 0.83231 0.83307 0.83641 Alpha virt. eigenvalues -- 0.84017 0.84132 0.84569 0.84701 0.85140 Alpha virt. eigenvalues -- 0.85417 0.85615 0.87006 0.87608 0.88125 Alpha virt. eigenvalues -- 0.88218 0.88598 0.90218 0.90890 0.91999 Alpha virt. eigenvalues -- 0.92251 0.92819 0.92922 0.93435 0.94584 Alpha virt. eigenvalues -- 0.94925 0.95196 0.95659 0.96323 0.96963 Alpha virt. eigenvalues -- 0.97513 0.98277 0.98935 1.00073 1.01469 Alpha virt. eigenvalues -- 1.02518 1.03991 1.04688 1.05390 1.06444 Alpha virt. eigenvalues -- 1.08984 1.09974 1.10752 1.11022 1.11715 Alpha virt. eigenvalues -- 1.13072 1.13848 1.14581 1.16204 1.17005 Alpha virt. eigenvalues -- 1.18031 1.19018 1.20204 1.21238 1.21793 Alpha virt. eigenvalues -- 1.23313 1.26570 1.26905 1.28064 1.29691 Alpha virt. eigenvalues -- 1.32289 1.33282 1.34349 1.36817 1.37668 Alpha virt. eigenvalues -- 1.38865 1.39821 1.41434 1.42344 1.43194 Alpha virt. eigenvalues -- 1.43947 1.44594 1.47196 1.47873 1.48968 Alpha virt. eigenvalues -- 1.49161 1.49709 1.49994 1.50693 1.51076 Alpha virt. eigenvalues -- 1.51463 1.51978 1.52153 1.52660 1.54225 Alpha virt. eigenvalues -- 1.57009 1.57398 1.59020 1.61006 1.64112 Alpha virt. eigenvalues -- 1.66635 1.67716 1.69657 1.71546 1.71808 Alpha virt. eigenvalues -- 1.74608 1.75602 1.76326 1.77846 1.79687 Alpha virt. eigenvalues -- 1.80073 1.81445 1.83402 1.84534 1.85217 Alpha virt. eigenvalues -- 1.86228 1.86827 1.87756 1.88455 1.89467 Alpha virt. eigenvalues -- 1.90684 1.92020 1.92094 1.93476 1.94417 Alpha virt. eigenvalues -- 1.96032 1.97222 1.97468 1.98620 1.99153 Alpha virt. eigenvalues -- 1.99740 2.00532 2.01576 2.02600 2.03198 Alpha virt. eigenvalues -- 2.04484 2.05017 2.06236 2.06474 2.07941 Alpha virt. eigenvalues -- 2.09029 2.09494 2.11422 2.11519 2.12034 Alpha virt. eigenvalues -- 2.13278 2.13959 2.14953 2.15138 2.15592 Alpha virt. eigenvalues -- 2.16551 2.17166 2.17806 2.19086 2.20449 Alpha virt. eigenvalues -- 2.21824 2.24736 2.25944 2.27972 2.29039 Alpha virt. eigenvalues -- 2.29935 2.30265 2.30383 2.31214 2.31474 Alpha virt. eigenvalues -- 2.32081 2.32578 2.34291 2.37000 2.38088 Alpha virt. eigenvalues -- 2.39129 2.43432 2.45005 2.47575 2.49941 Alpha virt. eigenvalues -- 2.51060 2.54438 2.56373 2.58530 2.58703 Alpha virt. eigenvalues -- 2.59694 2.60459 2.61137 2.61793 2.63128 Alpha virt. eigenvalues -- 2.64480 2.65543 2.66537 2.68425 2.70810 Alpha virt. eigenvalues -- 2.72244 2.73069 2.73471 2.74052 2.75043 Alpha virt. eigenvalues -- 2.75608 2.75790 2.77524 2.78786 2.79895 Alpha virt. eigenvalues -- 2.81654 2.84248 2.87686 2.89895 2.91492 Alpha virt. eigenvalues -- 2.94571 2.96347 2.99724 3.02906 3.06242 Alpha virt. eigenvalues -- 3.07013 3.11145 3.14811 3.23088 3.29892 Alpha virt. eigenvalues -- 3.40741 3.41696 3.98123 4.03424 4.08426 Alpha virt. eigenvalues -- 4.09415 4.10165 4.12529 4.13558 4.16188 Alpha virt. eigenvalues -- 4.19917 4.20593 4.23580 4.24107 4.28819 Alpha virt. eigenvalues -- 4.33284 4.36015 4.36948 4.37906 4.41139 Alpha virt. eigenvalues -- 4.44957 4.47625 4.52797 4.58565 4.67098 Alpha virt. eigenvalues -- 4.72398 4.72996 4.79826 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.200174 0.347742 -0.019623 -0.041336 0.005888 0.327591 2 C 0.347742 4.931617 0.658463 -0.017822 -0.026315 -0.029996 3 C -0.019623 0.658463 4.925083 0.342749 -0.027154 -0.019349 4 C -0.041336 -0.017822 0.342749 5.245177 0.327538 -0.037870 5 C 0.005888 -0.026315 -0.027154 0.327538 5.023337 0.564968 6 C 0.327591 -0.029996 -0.019349 -0.037870 0.564968 5.086613 7 C -0.054042 0.006157 -0.000171 0.005458 -0.031770 0.315114 8 O 0.003079 0.000221 0.000000 -0.000067 -0.000621 -0.066195 9 O -0.004262 -0.000067 -0.000001 -0.000070 -0.000145 -0.078859 10 C -0.000113 0.000003 0.000000 0.000007 -0.000015 0.007381 11 H 0.000000 -0.000000 0.000000 -0.000000 -0.000007 -0.000067 12 H -0.000042 -0.000000 -0.000000 -0.000000 0.000010 0.000047 13 H 0.000153 0.000001 -0.000000 0.000000 -0.000023 -0.000349 14 C 0.004493 0.000012 0.005519 -0.054509 0.351554 -0.040102 15 O -0.000057 -0.000009 0.000727 0.000805 -0.077368 0.004081 16 O 0.000132 -0.000008 -0.000012 0.003307 -0.084758 -0.002000 17 C 0.000005 0.000000 0.000001 -0.000165 0.007738 -0.000351 18 H -0.000000 0.000000 -0.000000 0.000001 0.000051 -0.000036 19 H 0.000000 -0.000000 0.000000 -0.000004 -0.000169 0.000021 20 H 0.000000 0.000000 -0.000000 0.000010 -0.000070 0.000016 21 H 0.000123 0.002171 -0.042032 0.357550 -0.044339 0.004349 22 C 0.000946 -0.004228 -0.046213 0.314912 -0.033259 -0.004751 23 C 0.000002 -0.000078 -0.002180 -0.039681 0.002052 -0.000321 24 C 0.000000 0.000010 -0.000114 0.005552 -0.000141 0.000003 25 C -0.000000 -0.000001 -0.000003 0.000409 -0.000001 -0.000000 26 C 0.000010 -0.000027 0.000175 0.005593 0.000362 0.000033 27 C -0.000072 0.001733 -0.002402 -0.061857 -0.004708 0.001843 28 H -0.000429 -0.000069 0.000453 -0.011517 0.007922 0.001492 29 H -0.000000 0.000002 0.000001 -0.000173 0.000001 0.000002 30 H -0.000000 -0.000000 0.000000 0.000008 -0.000000 0.000000 31 H -0.000000 0.000000 0.000001 -0.000155 0.000001 -0.000000 32 H -0.000000 -0.000009 0.000090 -0.010136 0.000378 0.000001 33 H 0.005163 -0.036155 0.356788 -0.049708 0.004466 0.000418 34 H -0.051811 0.358759 -0.037508 0.005226 0.000426 0.004626 35 H 0.359752 -0.041429 0.000935 0.000489 0.000795 -0.042011 36 C 0.309989 -0.042847 -0.002532 0.000286 -0.001920 -0.043663 37 C -0.058158 -0.008862 0.001037 -0.000033 0.001406 -0.002060 38 C 0.005728 0.000406 0.000033 0.000006 -0.000015 0.000128 39 C 0.000363 -0.000000 -0.000000 -0.000000 -0.000000 0.000009 40 C 0.005763 -0.000210 0.000003 0.000000 0.000010 -0.000025 41 C -0.036760 0.004270 -0.000175 0.000001 -0.000400 -0.008672 42 H -0.009123 0.000306 0.000000 -0.000000 -0.000028 -0.000391 43 H -0.000150 0.000002 -0.000000 -0.000000 -0.000000 -0.000001 44 H 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 45 H -0.000173 0.000001 0.000001 -0.000000 0.000001 0.000001 46 H -0.010963 0.008983 0.001873 -0.000161 -0.000319 0.000530 7 8 9 10 11 12 1 C -0.054042 0.003079 -0.004262 -0.000113 0.000000 -0.000042 2 C 0.006157 0.000221 -0.000067 0.000003 -0.000000 -0.000000 3 C -0.000171 0.000000 -0.000001 0.000000 0.000000 -0.000000 4 C 0.005458 -0.000067 -0.000070 0.000007 -0.000000 -0.000000 5 C -0.031770 -0.000621 -0.000145 -0.000015 -0.000007 0.000010 6 C 0.315114 -0.066195 -0.078859 0.007381 -0.000067 0.000047 7 C 4.472368 0.514671 0.225900 -0.018728 0.005241 -0.004381 8 O 0.514671 8.093674 -0.078728 0.005747 0.000736 0.003989 9 O 0.225900 -0.078728 8.254751 0.206971 -0.032402 -0.031202 10 C -0.018728 0.005747 0.206971 4.897660 0.377536 0.371243 11 H 0.005241 0.000736 -0.032402 0.377536 0.545470 -0.032197 12 H -0.004381 0.003989 -0.031202 0.371243 -0.032197 0.560926 13 H -0.005589 0.006826 -0.031127 0.372030 -0.030652 -0.036992 14 C -0.014631 0.000173 0.001026 -0.000144 -0.000006 0.000020 15 O -0.000025 -0.000001 -0.000003 -0.000000 -0.000000 0.000000 16 O 0.007569 -0.002601 -0.003524 0.000098 -0.000030 0.001009 17 C -0.000214 0.000070 0.000334 -0.000046 0.000006 -0.000095 18 H -0.000105 0.000048 0.000005 0.000073 -0.000002 0.000404 19 H 0.000007 -0.000003 -0.000007 0.000002 -0.000001 0.000002 20 H 0.000016 -0.000002 -0.000006 0.000001 -0.000000 0.000008 21 H -0.000097 0.000004 -0.000000 0.000000 -0.000000 -0.000000 22 C -0.000072 -0.000000 0.000012 -0.000000 0.000000 0.000000 23 C 0.000001 -0.000000 0.000000 0.000000 -0.000000 0.000000 24 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 25 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 26 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C -0.000097 -0.000000 -0.000106 0.000001 0.000000 -0.000000 28 H -0.000073 0.000002 0.000506 -0.000004 -0.000002 0.000000 29 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 30 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 31 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 32 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 33 H 0.000007 -0.000000 -0.000000 0.000000 -0.000000 0.000000 34 H -0.000122 -0.000000 0.000000 -0.000000 0.000000 -0.000000 35 H -0.007635 0.006680 0.000422 -0.000015 -0.000000 -0.000001 36 C -0.006478 -0.004035 0.005069 -0.000055 -0.000009 0.000023 37 C -0.002149 -0.000031 0.000036 0.000024 0.000001 -0.000000 38 C -0.000002 0.000001 -0.000027 0.000003 0.000001 -0.000000 39 C -0.000000 0.000001 0.000015 -0.000006 0.000001 0.000000 40 C -0.000163 0.000048 -0.000113 -0.000052 -0.000002 0.000001 41 C 0.009050 -0.000022 -0.000983 -0.000219 -0.000014 0.000008 42 H 0.000755 0.003236 -0.000162 -0.000035 0.000000 -0.000006 43 H 0.000003 -0.000002 -0.000001 0.000000 0.000000 -0.000000 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 45 H -0.000001 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 46 H 0.000066 -0.000001 -0.000006 0.000001 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000153 0.004493 -0.000057 0.000132 0.000005 -0.000000 2 C 0.000001 0.000012 -0.000009 -0.000008 0.000000 0.000000 3 C -0.000000 0.005519 0.000727 -0.000012 0.000001 -0.000000 4 C 0.000000 -0.054509 0.000805 0.003307 -0.000165 0.000001 5 C -0.000023 0.351554 -0.077368 -0.084758 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-0.005167 0.581130 Mulliken charges: 1 1 C -0.289987 2 C -0.112728 3 C -0.094459 4 C -0.289820 5 C 0.034642 6 C 0.057799 7 C 0.584165 8 O -0.486897 9 O -0.433245 10 C -0.219348 11 H 0.166401 12 H 0.167226 13 H 0.172651 14 C 0.616888 15 O -0.483283 16 O -0.475698 17 C -0.215069 18 H 0.164603 19 H 0.172959 20 H 0.173688 21 H 0.166473 22 C 0.189526 23 C -0.176517 24 C -0.128169 25 C -0.129257 26 C -0.131282 27 C -0.186467 28 H 0.138728 29 H 0.127075 30 H 0.126702 31 H 0.128313 32 H 0.127140 33 H 0.136251 34 H 0.137362 35 H 0.183660 36 C 0.159627 37 C -0.179149 38 C -0.131915 39 C -0.127905 40 C -0.131375 41 C -0.193347 42 H 0.145214 43 H 0.131406 44 H 0.130059 45 H 0.131737 46 H 0.145620 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.106328 2 C 0.024634 3 C 0.041792 4 C -0.123347 5 C 0.034642 6 C 0.057799 7 C 0.584165 8 O -0.486897 9 O -0.433245 10 C 0.286931 14 C 0.616888 15 O -0.483283 16 O -0.475698 17 C 0.296180 22 C 0.189526 23 C -0.049377 24 C 0.000145 25 C -0.002554 26 C -0.004207 27 C -0.047739 36 C 0.159627 37 C -0.033529 38 C -0.000178 39 C 0.002154 40 C 0.000031 41 C -0.048133 Electronic spatial extent (au): = 8575.4054 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1744 Y= -0.2552 Z= -1.6608 Tot= 2.0500 Quadrupole moment (field-independent basis, Debye-Ang): XX= -144.2109 YY= -139.9110 ZZ= -141.4145 XY= 0.8828 XZ= -6.4060 YZ= -5.0155 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3654 YY= 1.9345 ZZ= 0.4309 XY= 0.8828 XZ= -6.4060 YZ= -5.0155 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.0351 YYY= 100.5878 ZZZ= -15.0902 XYY= -11.2594 XXY= -19.1465 XXZ= -20.3782 XZZ= -1.9382 YZZ= 8.8284 YYZ= -47.6294 XYZ= -8.9863 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5961.7989 YYYY= -3483.8093 ZZZZ= -1344.7476 XXXY= 125.8875 XXXZ= -97.1629 YYYX= -104.2255 YYYZ= -60.9208 ZZZX= -16.6409 ZZZY= -20.5795 XXYY= -1687.1601 XXZZ= -1231.9221 YYZZ= -782.3895 XXYZ= 22.1230 YYXZ= -50.5239 ZZXY= 22.8086 N-N= 2.327445189322D+03 E-N=-7.333345369154D+03 KE= 1.140493295210D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\FOpt\RB3LYP\6-31G(d)\C22H20O4\BESSELMAN\22-Apr-2 024\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C22H20O4 D-A prod uct terphenyl synthesis\\0,1\C,0.0118410689,-0.0051689141,0.1654308177 \C,0.0452210732,0.0681244388,1.6677474381\C,1.1675046222,0.0696056056, 2.3855402119\C,2.5544435522,0.0015983541,1.7943806562\C,2.5314904303,- 0.242658291,0.2943153103\C,1.4028942171,-0.1771052875,-0.4389823544\C, 1.3326283637,-0.3770942841,-1.9300614568\O,0.8025865787,-1.3366081429, -2.4495520151\O,1.7951176714,0.6924325091,-2.5983538512\C,1.6804748106 ,0.6158213531,-4.0286803431\H,2.0802921705,1.558302974,-4.4033101524\H ,2.2592167263,-0.2285562111,-4.4126590829\H,0.6343455255,0.4970852839, -4.3222455293\C,3.8669332951,-0.638201287,-0.252127384\O,4.8660098118, -0.7276619663,0.434828006\O,3.8551082862,-0.9522616432,-1.5652729126\C ,5.1123276973,-1.3885063746,-2.1048943985\H,4.9141923707,-1.6219924672 ,-3.1512506156\H,5.8608044961,-0.596265076,-2.0202173916\H,5.469811393 9,-2.2742262913,-1.5736378649\H,3.0887433289,-0.839344111,2.2559014377 \C,3.3426350317,1.2654906596,2.1706625465\C,4.2214041879,1.2425773245, 3.2593204719\C,4.8972288395,2.3966135416,3.6567625013\C,4.7085190998,3 .5930931872,2.9630692762\C,3.8402845785,3.6242574451,1.8705860064\C,3. 1600598878,2.4698845694,1.4800613263\H,2.4946553363,2.5024530392,0.621 7268026\H,3.6919139634,4.5487552118,1.3182263164\H,5.2379944839,4.4919 33426,3.2677656414\H,5.5778224552,2.3580305608,4.5034413193\H,4.385499 8907,0.3097919649,3.7938739697\H,1.1206221396,0.1400112357,3.470401189 \H,-0.9223741863,0.1340365872,2.1611211789\H,-0.5336620959,-0.91556226 ,-0.1302798341\C,-0.7561109109,1.1689756442,-0.4581713009\C,-0.5662070 424,2.4798371928,-0.0020644779\C,-1.2622559426,3.5413255263,-0.5810069 184\C,-2.1605122938,3.3076728913,-1.6242286227\C,-2.3595974323,2.00472 8414,-2.0825506046\C,-1.6632577616,0.9433135734,-1.5012932753\H,-1.820 3731806,-0.0698223892,-1.8631899557\H,-3.0625595912,1.8106514244,-2.88 85913588\H,-2.7051835425,4.134456301,-2.0723883917\H,-1.1053548194,4.5 520192556,-0.2130677624\H,0.1207926382,2.6663234153,0.8185037114\\Vers ion=ES64L-G16RevC.01\State=1-A\HF=-1151.2619574\RMSD=5.147e-09\RMSF=6. 195e-06\Dipole=-0.1503212,0.5557227,-0.5648889\Quadrupole=-2.9038063,- 2.8978473,5.8016536,-2.5477956,-2.1379971,-1.8286306\PG=C01 [X(C22H20O 4)]\\@ The archive entry for this job was punched. IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 4 hours 41 minutes 28.8 seconds. Elapsed time: 0 days 4 hours 51 minutes 36.2 seconds. File lengths (MBytes): RWF= 120 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 22 14:35:56 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-1704971/133847/Gau-95070.chk" ---------------------------------------- C22H20O4 D-A product terphenyl synthesis ---------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0118410689,-0.0051689141,0.1654308177 C,0,0.0452210732,0.0681244388,1.6677474381 C,0,1.1675046222,0.0696056056,2.3855402119 C,0,2.5544435522,0.0015983541,1.7943806562 C,0,2.5314904303,-0.242658291,0.2943153103 C,0,1.4028942171,-0.1771052875,-0.4389823544 C,0,1.3326283637,-0.3770942841,-1.9300614568 O,0,0.8025865787,-1.3366081429,-2.4495520151 O,0,1.7951176714,0.6924325091,-2.5983538512 C,0,1.6804748106,0.6158213531,-4.0286803431 H,0,2.0802921705,1.558302974,-4.4033101524 H,0,2.2592167263,-0.2285562111,-4.4126590829 H,0,0.6343455255,0.4970852839,-4.3222455293 C,0,3.8669332951,-0.638201287,-0.252127384 O,0,4.8660098118,-0.7276619663,0.434828006 O,0,3.8551082862,-0.9522616432,-1.5652729126 C,0,5.1123276973,-1.3885063746,-2.1048943985 H,0,4.9141923707,-1.6219924672,-3.1512506156 H,0,5.8608044961,-0.596265076,-2.0202173916 H,0,5.4698113939,-2.2742262913,-1.5736378649 H,0,3.0887433289,-0.839344111,2.2559014377 C,0,3.3426350317,1.2654906596,2.1706625465 C,0,4.2214041879,1.2425773245,3.2593204719 C,0,4.8972288395,2.3966135416,3.6567625013 C,0,4.7085190998,3.5930931872,2.9630692762 C,0,3.8402845785,3.6242574451,1.8705860064 C,0,3.1600598878,2.4698845694,1.4800613263 H,0,2.4946553363,2.5024530392,0.6217268026 H,0,3.6919139634,4.5487552118,1.3182263164 H,0,5.2379944839,4.491933426,3.2677656414 H,0,5.5778224552,2.3580305608,4.5034413193 H,0,4.3854998907,0.3097919649,3.7938739697 H,0,1.1206221396,0.1400112357,3.470401189 H,0,-0.9223741863,0.1340365872,2.1611211789 H,0,-0.5336620959,-0.91556226,-0.1302798341 C,0,-0.7561109109,1.1689756442,-0.4581713009 C,0,-0.5662070424,2.4798371928,-0.0020644779 C,0,-1.2622559426,3.5413255263,-0.5810069184 C,0,-2.1605122938,3.3076728913,-1.6242286227 C,0,-2.3595974323,2.004728414,-2.0825506046 C,0,-1.6632577616,0.9433135734,-1.5012932753 H,0,-1.8203731806,-0.0698223892,-1.8631899557 H,0,-3.0625595912,1.8106514244,-2.8885913588 H,0,-2.7051835425,4.134456301,-2.0723883917 H,0,-1.1053548194,4.5520192556,-0.2130677624 H,0,0.1207926382,2.6663234153,0.8185037114 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5045 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5264 calculate D2E/DX2 analytically ! ! R3 R(1,35) 1.1017 calculate D2E/DX2 analytically ! ! R4 R(1,36) 1.5353 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3322 calculate D2E/DX2 analytically ! ! R6 R(2,34) 1.0881 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5092 calculate D2E/DX2 analytically ! ! R8 R(3,33) 1.0882 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.52 calculate D2E/DX2 analytically ! ! R10 R(4,21) 1.098 calculate D2E/DX2 analytically ! ! R11 R(4,22) 1.5363 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3475 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.4961 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.5061 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.213 calculate D2E/DX2 analytically ! ! R16 R(7,9) 1.3433 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.437 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.0902 calculate D2E/DX2 analytically ! ! R19 R(10,12) 1.0933 calculate D2E/DX2 analytically ! ! R20 R(10,13) 1.093 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.2158 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.3502 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.436 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.0902 calculate D2E/DX2 analytically ! ! R25 R(17,19) 1.0932 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0929 calculate D2E/DX2 analytically ! ! R27 R(22,23) 1.3993 calculate D2E/DX2 analytically ! ! R28 R(22,27) 1.4003 calculate D2E/DX2 analytically ! ! R29 R(23,24) 1.3952 calculate D2E/DX2 analytically ! ! R30 R(23,32) 1.0875 calculate D2E/DX2 analytically ! ! R31 R(24,25) 1.3958 calculate D2E/DX2 analytically ! ! R32 R(24,31) 1.087 calculate D2E/DX2 analytically ! ! R33 R(25,26) 1.3958 calculate D2E/DX2 analytically ! ! R34 R(25,30) 1.0868 calculate D2E/DX2 analytically ! ! R35 R(26,27) 1.3956 calculate D2E/DX2 analytically ! ! R36 R(26,29) 1.0871 calculate D2E/DX2 analytically ! ! R37 R(27,28) 1.0865 calculate D2E/DX2 analytically ! ! R38 R(36,37) 1.4009 calculate D2E/DX2 analytically ! ! R39 R(36,41) 1.4007 calculate D2E/DX2 analytically ! ! R40 R(37,38) 1.3951 calculate D2E/DX2 analytically ! ! R41 R(37,46) 1.0863 calculate D2E/DX2 analytically ! ! R42 R(38,39) 1.3963 calculate D2E/DX2 analytically ! ! R43 R(38,45) 1.087 calculate D2E/DX2 analytically ! ! R44 R(39,40) 1.3955 calculate D2E/DX2 analytically ! ! R45 R(39,44) 1.0868 calculate D2E/DX2 analytically ! ! R46 R(40,41) 1.3962 calculate D2E/DX2 analytically ! ! R47 R(40,43) 1.087 calculate D2E/DX2 analytically ! ! R48 R(41,42) 1.0872 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.3753 calculate D2E/DX2 analytically ! ! A2 A(2,1,35) 108.6181 calculate D2E/DX2 analytically ! ! A3 A(2,1,36) 112.2982 calculate D2E/DX2 analytically ! ! A4 A(6,1,35) 104.5879 calculate D2E/DX2 analytically ! ! A5 A(6,1,36) 112.4046 calculate D2E/DX2 analytically ! ! A6 A(35,1,36) 105.9773 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 123.8332 calculate D2E/DX2 analytically ! ! A8 A(1,2,34) 115.8483 calculate D2E/DX2 analytically ! ! A9 A(3,2,34) 120.3147 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 124.2692 calculate D2E/DX2 analytically ! ! A11 A(2,3,33) 120.0629 calculate D2E/DX2 analytically ! ! A12 A(4,3,33) 115.6598 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.3294 calculate D2E/DX2 analytically ! ! A14 A(3,4,21) 108.4847 calculate D2E/DX2 analytically ! ! A15 A(3,4,22) 109.7836 calculate D2E/DX2 analytically ! ! A16 A(5,4,21) 107.4026 calculate D2E/DX2 analytically ! ! A17 A(5,4,22) 112.4367 calculate D2E/DX2 analytically ! ! A18 A(21,4,22) 106.1093 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 122.8122 calculate D2E/DX2 analytically ! ! A20 A(4,5,14) 112.9202 calculate D2E/DX2 analytically ! ! A21 A(6,5,14) 124.1727 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 123.5921 calculate D2E/DX2 analytically ! ! A23 A(1,6,7) 111.375 calculate D2E/DX2 analytically ! ! A24 A(5,6,7) 124.8473 calculate D2E/DX2 analytically ! ! A25 A(6,7,8) 123.3266 calculate D2E/DX2 analytically ! ! A26 A(6,7,9) 111.7628 calculate D2E/DX2 analytically ! ! A27 A(8,7,9) 124.5536 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 115.1693 calculate D2E/DX2 analytically ! ! A29 A(9,10,11) 105.4683 calculate D2E/DX2 analytically ! ! A30 A(9,10,12) 110.3972 calculate D2E/DX2 analytically ! ! A31 A(9,10,13) 110.4566 calculate D2E/DX2 analytically ! ! A32 A(11,10,12) 110.662 calculate D2E/DX2 analytically ! ! A33 A(11,10,13) 110.6486 calculate D2E/DX2 analytically ! ! A34 A(12,10,13) 109.1725 calculate D2E/DX2 analytically ! ! A35 A(5,14,15) 123.1331 calculate D2E/DX2 analytically ! ! A36 A(5,14,16) 114.1343 calculate D2E/DX2 analytically ! ! A37 A(15,14,16) 122.6568 calculate D2E/DX2 analytically ! ! A38 A(14,16,17) 115.3694 calculate D2E/DX2 analytically ! ! A39 A(16,17,18) 105.4623 calculate D2E/DX2 analytically ! ! A40 A(16,17,19) 110.4976 calculate D2E/DX2 analytically ! ! A41 A(16,17,20) 110.4808 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 110.7307 calculate D2E/DX2 analytically ! ! A43 A(18,17,20) 110.6341 calculate D2E/DX2 analytically ! ! A44 A(19,17,20) 109.0085 calculate D2E/DX2 analytically ! ! A45 A(4,22,23) 119.9529 calculate D2E/DX2 analytically ! ! A46 A(4,22,27) 121.3256 calculate D2E/DX2 analytically ! ! A47 A(23,22,27) 118.6642 calculate D2E/DX2 analytically ! ! A48 A(22,23,24) 120.8176 calculate D2E/DX2 analytically ! ! A49 A(22,23,32) 119.4208 calculate D2E/DX2 analytically ! ! A50 A(24,23,32) 119.7586 calculate D2E/DX2 analytically ! ! A51 A(23,24,25) 120.1299 calculate D2E/DX2 analytically ! ! A52 A(23,24,31) 119.7242 calculate D2E/DX2 analytically ! ! A53 A(25,24,31) 120.1437 calculate D2E/DX2 analytically ! ! A54 A(24,25,26) 119.4853 calculate D2E/DX2 analytically ! ! A55 A(24,25,30) 120.2476 calculate D2E/DX2 analytically ! ! A56 A(26,25,30) 120.2661 calculate D2E/DX2 analytically ! ! A57 A(25,26,27) 120.2459 calculate D2E/DX2 analytically ! ! A58 A(25,26,29) 120.1033 calculate D2E/DX2 analytically ! ! A59 A(27,26,29) 119.6507 calculate D2E/DX2 analytically ! ! A60 A(22,27,26) 120.6549 calculate D2E/DX2 analytically ! ! A61 A(22,27,28) 119.6849 calculate D2E/DX2 analytically ! ! A62 A(26,27,28) 119.6527 calculate D2E/DX2 analytically ! ! A63 A(1,36,37) 121.035 calculate D2E/DX2 analytically ! ! A64 A(1,36,41) 120.2129 calculate D2E/DX2 analytically ! ! A65 A(37,36,41) 118.7521 calculate D2E/DX2 analytically ! ! A66 A(36,37,38) 120.6117 calculate D2E/DX2 analytically ! ! A67 A(36,37,46) 119.4923 calculate D2E/DX2 analytically ! ! A68 A(38,37,46) 119.8915 calculate D2E/DX2 analytically ! ! A69 A(37,38,39) 120.2424 calculate D2E/DX2 analytically ! ! A70 A(37,38,45) 119.668 calculate D2E/DX2 analytically ! ! A71 A(39,38,45) 120.089 calculate D2E/DX2 analytically ! ! A72 A(38,39,40) 119.5635 calculate D2E/DX2 analytically ! ! A73 A(38,39,44) 120.2116 calculate D2E/DX2 analytically ! ! A74 A(40,39,44) 120.224 calculate D2E/DX2 analytically ! ! A75 A(39,40,41) 120.1275 calculate D2E/DX2 analytically ! ! A76 A(39,40,43) 120.1667 calculate D2E/DX2 analytically ! ! A77 A(41,40,43) 119.7043 calculate D2E/DX2 analytically ! ! A78 A(36,41,40) 120.7016 calculate D2E/DX2 analytically ! ! A79 A(36,41,42) 119.4458 calculate D2E/DX2 analytically ! ! A80 A(40,41,42) 119.8518 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 4.0507 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,34) -176.6607 calculate D2E/DX2 analytically ! ! D3 D(35,1,2,3) 119.271 calculate D2E/DX2 analytically ! ! D4 D(35,1,2,34) -61.4404 calculate D2E/DX2 analytically ! ! D5 D(36,1,2,3) -123.8513 calculate D2E/DX2 analytically ! ! D6 D(36,1,2,34) 55.4374 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.5826 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 174.6743 calculate D2E/DX2 analytically ! ! D9 D(35,1,6,5) -118.2212 calculate D2E/DX2 analytically ! ! D10 D(35,1,6,7) 57.0357 calculate D2E/DX2 analytically ! ! D11 D(36,1,6,5) 127.2631 calculate D2E/DX2 analytically ! ! D12 D(36,1,6,7) -57.48 calculate D2E/DX2 analytically ! ! D13 D(2,1,36,37) 44.0983 calculate D2E/DX2 analytically ! ! D14 D(2,1,36,41) -135.9787 calculate D2E/DX2 analytically ! ! D15 D(6,1,36,37) -83.7882 calculate D2E/DX2 analytically ! ! D16 D(6,1,36,41) 96.1348 calculate D2E/DX2 analytically ! ! D17 D(35,1,36,37) 162.5452 calculate D2E/DX2 analytically ! ! D18 D(35,1,36,41) -17.5318 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 0.1502 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,33) 179.0691 calculate D2E/DX2 analytically ! ! D21 D(34,2,3,4) -179.1082 calculate D2E/DX2 analytically ! ! D22 D(34,2,3,33) -0.1894 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -7.0999 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,21) -125.6693 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,22) 118.7893 calculate D2E/DX2 analytically ! ! D26 D(33,3,4,5) 173.9382 calculate D2E/DX2 analytically ! ! D27 D(33,3,4,21) 55.3688 calculate D2E/DX2 analytically ! ! D28 D(33,3,4,22) -60.1726 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 10.4206 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,14) -166.1714 calculate D2E/DX2 analytically ! ! D31 D(21,4,5,6) 129.6252 calculate D2E/DX2 analytically ! ! D32 D(21,4,5,14) -46.9669 calculate D2E/DX2 analytically ! ! D33 D(22,4,5,6) -114.0144 calculate D2E/DX2 analytically ! ! D34 D(22,4,5,14) 69.3935 calculate D2E/DX2 analytically ! ! D35 D(3,4,22,23) 97.3383 calculate D2E/DX2 analytically ! ! D36 D(3,4,22,27) -79.8706 calculate D2E/DX2 analytically ! ! D37 D(5,4,22,23) -136.8335 calculate D2E/DX2 analytically ! ! D38 D(5,4,22,27) 45.9576 calculate D2E/DX2 analytically ! ! D39 D(21,4,22,23) -19.7005 calculate D2E/DX2 analytically ! ! D40 D(21,4,22,27) 163.0906 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) -6.9615 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,7) 178.4223 calculate D2E/DX2 analytically ! ! D43 D(14,5,6,1) 169.2441 calculate D2E/DX2 analytically ! ! D44 D(14,5,6,7) -5.3722 calculate D2E/DX2 analytically ! ! D45 D(4,5,14,15) -1.3111 calculate D2E/DX2 analytically ! ! D46 D(4,5,14,16) 175.5944 calculate D2E/DX2 analytically ! ! D47 D(6,5,14,15) -177.8491 calculate D2E/DX2 analytically ! ! D48 D(6,5,14,16) -0.9436 calculate D2E/DX2 analytically ! ! D49 D(1,6,7,8) -64.1075 calculate D2E/DX2 analytically ! ! D50 D(1,6,7,9) 109.3075 calculate D2E/DX2 analytically ! ! D51 D(5,6,7,8) 111.078 calculate D2E/DX2 analytically ! ! D52 D(5,6,7,9) -75.507 calculate D2E/DX2 analytically ! ! D53 D(6,7,9,10) -176.0923 calculate D2E/DX2 analytically ! ! D54 D(8,7,9,10) -2.7734 calculate D2E/DX2 analytically ! ! D55 D(7,9,10,11) 179.0351 calculate D2E/DX2 analytically ! ! D56 D(7,9,10,12) -61.3936 calculate D2E/DX2 analytically ! ! D57 D(7,9,10,13) 59.4483 calculate D2E/DX2 analytically ! ! D58 D(5,14,16,17) -177.5624 calculate D2E/DX2 analytically ! ! D59 D(15,14,16,17) -0.6403 calculate D2E/DX2 analytically ! ! D60 D(14,16,17,18) 178.4955 calculate D2E/DX2 analytically ! ! D61 D(14,16,17,19) -61.8016 calculate D2E/DX2 analytically ! ! D62 D(14,16,17,20) 58.9166 calculate D2E/DX2 analytically ! ! D63 D(4,22,23,24) -176.8785 calculate D2E/DX2 analytically ! ! D64 D(4,22,23,32) 3.7628 calculate D2E/DX2 analytically ! ! D65 D(27,22,23,24) 0.4043 calculate D2E/DX2 analytically ! ! D66 D(27,22,23,32) -178.9544 calculate D2E/DX2 analytically ! ! D67 D(4,22,27,26) 177.1972 calculate D2E/DX2 analytically ! ! D68 D(4,22,27,28) -3.8024 calculate D2E/DX2 analytically ! ! D69 D(23,22,27,26) -0.0467 calculate D2E/DX2 analytically ! ! D70 D(23,22,27,28) 178.9537 calculate D2E/DX2 analytically ! ! D71 D(22,23,24,25) -0.3685 calculate D2E/DX2 analytically ! ! D72 D(22,23,24,31) -179.84 calculate D2E/DX2 analytically ! ! D73 D(32,23,24,25) 178.9881 calculate D2E/DX2 analytically ! ! D74 D(32,23,24,31) -0.4835 calculate D2E/DX2 analytically ! ! D75 D(23,24,25,26) -0.0309 calculate D2E/DX2 analytically ! ! D76 D(23,24,25,30) -179.6761 calculate D2E/DX2 analytically ! ! D77 D(31,24,25,26) 179.4384 calculate D2E/DX2 analytically ! ! D78 D(31,24,25,30) -0.2068 calculate D2E/DX2 analytically ! ! D79 D(24,25,26,27) 0.3859 calculate D2E/DX2 analytically ! ! D80 D(24,25,26,29) -179.5113 calculate D2E/DX2 analytically ! ! D81 D(30,25,26,27) -179.969 calculate D2E/DX2 analytically ! ! D82 D(30,25,26,29) 0.1339 calculate D2E/DX2 analytically ! ! D83 D(25,26,27,22) -0.3483 calculate D2E/DX2 analytically ! ! D84 D(25,26,27,28) -179.349 calculate D2E/DX2 analytically ! ! D85 D(29,26,27,22) 179.5493 calculate D2E/DX2 analytically ! ! D86 D(29,26,27,28) 0.5486 calculate D2E/DX2 analytically ! ! D87 D(1,36,37,38) 179.5792 calculate D2E/DX2 analytically ! ! D88 D(1,36,37,46) -1.1928 calculate D2E/DX2 analytically ! ! D89 D(41,36,37,38) -0.3448 calculate D2E/DX2 analytically ! ! D90 D(41,36,37,46) 178.8831 calculate D2E/DX2 analytically ! ! D91 D(1,36,41,40) -179.5169 calculate D2E/DX2 analytically ! ! D92 D(1,36,41,42) 0.157 calculate D2E/DX2 analytically ! ! D93 D(37,36,41,40) 0.4079 calculate D2E/DX2 analytically ! ! D94 D(37,36,41,42) -179.9182 calculate D2E/DX2 analytically ! ! D95 D(36,37,38,39) 0.0827 calculate D2E/DX2 analytically ! ! D96 D(36,37,38,45) 179.8161 calculate D2E/DX2 analytically ! ! D97 D(46,37,38,39) -179.1422 calculate D2E/DX2 analytically ! ! D98 D(46,37,38,45) 0.5912 calculate D2E/DX2 analytically ! ! D99 D(37,38,39,40) 0.1228 calculate D2E/DX2 analytically ! ! D100 D(37,38,39,44) 179.7741 calculate D2E/DX2 analytically ! ! D101 D(45,38,39,40) -179.6095 calculate D2E/DX2 analytically ! ! D102 D(45,38,39,44) 0.0417 calculate D2E/DX2 analytically ! ! D103 D(38,39,40,41) -0.0603 calculate D2E/DX2 analytically ! ! D104 D(38,39,40,43) 179.4984 calculate D2E/DX2 analytically ! ! D105 D(44,39,40,41) -179.7116 calculate D2E/DX2 analytically ! ! D106 D(44,39,40,43) -0.1528 calculate D2E/DX2 analytically ! ! D107 D(39,40,41,36) -0.2086 calculate D2E/DX2 analytically ! ! D108 D(39,40,41,42) -179.8812 calculate D2E/DX2 analytically ! ! D109 D(43,40,41,36) -179.7694 calculate D2E/DX2 analytically ! ! D110 D(43,40,41,42) 0.558 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011841 -0.005169 0.165431 2 6 0 0.045221 0.068124 1.667747 3 6 0 1.167505 0.069606 2.385540 4 6 0 2.554444 0.001598 1.794381 5 6 0 2.531490 -0.242658 0.294315 6 6 0 1.402894 -0.177105 -0.438982 7 6 0 1.332628 -0.377094 -1.930061 8 8 0 0.802587 -1.336608 -2.449552 9 8 0 1.795118 0.692433 -2.598354 10 6 0 1.680475 0.615821 -4.028680 11 1 0 2.080292 1.558303 -4.403310 12 1 0 2.259217 -0.228556 -4.412659 13 1 0 0.634346 0.497085 -4.322246 14 6 0 3.866933 -0.638201 -0.252127 15 8 0 4.866010 -0.727662 0.434828 16 8 0 3.855108 -0.952262 -1.565273 17 6 0 5.112328 -1.388506 -2.104894 18 1 0 4.914192 -1.621992 -3.151251 19 1 0 5.860804 -0.596265 -2.020217 20 1 0 5.469811 -2.274226 -1.573638 21 1 0 3.088743 -0.839344 2.255901 22 6 0 3.342635 1.265491 2.170663 23 6 0 4.221404 1.242577 3.259320 24 6 0 4.897229 2.396614 3.656763 25 6 0 4.708519 3.593093 2.963069 26 6 0 3.840285 3.624257 1.870586 27 6 0 3.160060 2.469885 1.480061 28 1 0 2.494655 2.502453 0.621727 29 1 0 3.691914 4.548755 1.318226 30 1 0 5.237994 4.491933 3.267766 31 1 0 5.577822 2.358031 4.503441 32 1 0 4.385500 0.309792 3.793874 33 1 0 1.120622 0.140011 3.470401 34 1 0 -0.922374 0.134037 2.161121 35 1 0 -0.533662 -0.915562 -0.130280 36 6 0 -0.756111 1.168976 -0.458171 37 6 0 -0.566207 2.479837 -0.002064 38 6 0 -1.262256 3.541326 -0.581007 39 6 0 -2.160512 3.307673 -1.624229 40 6 0 -2.359597 2.004728 -2.082551 41 6 0 -1.663258 0.943314 -1.501293 42 1 0 -1.820373 -0.069822 -1.863190 43 1 0 -3.062560 1.810651 -2.888591 44 1 0 -2.705184 4.134456 -2.072388 45 1 0 -1.105355 4.552019 -0.213068 46 1 0 0.120793 2.666323 0.818504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504474 0.000000 3 C 2.504004 1.332197 0.000000 4 C 3.019661 2.513296 1.509203 0.000000 5 C 2.534097 2.857348 2.516185 1.519995 0.000000 6 C 1.526403 2.518278 2.845031 2.519109 1.347498 7 C 2.504775 3.847059 4.341800 3.937983 2.530454 8 O 3.039103 4.415771 5.048635 4.782339 3.422666 9 O 3.362325 4.653119 5.061720 4.511091 3.127967 10 C 4.556373 5.951749 6.457841 5.920231 4.488820 11 H 5.253221 6.574183 7.009842 6.407770 5.051210 12 H 5.104851 6.477742 6.891752 6.218317 4.714864 13 H 4.558400 6.034160 6.742506 6.430039 5.045693 14 C 3.928972 4.334778 3.839947 2.513994 1.496149 15 O 4.915031 5.039184 4.256742 2.779126 2.388504 16 O 4.320072 5.099887 4.886343 3.726775 2.390307 17 C 5.751779 6.483068 6.152375 4.866160 3.705387 18 H 6.135759 7.055928 6.896030 5.715219 4.410414 19 H 6.271908 6.918346 6.471565 5.083367 4.070188 20 H 6.161365 6.739389 6.299086 5.002229 4.031160 21 H 3.812249 3.229931 2.129355 1.098026 2.124708 22 C 4.090198 3.543945 2.491487 1.536313 2.540305 23 C 5.371168 4.620925 3.386098 2.542604 3.721960 24 C 6.467223 5.737597 4.576223 3.833172 4.885542 25 C 6.544697 5.987455 5.028647 4.347955 5.155065 26 C 5.544120 5.204780 4.477106 3.844848 4.376141 27 C 4.214905 3.937753 3.248308 2.560860 3.026381 28 H 3.558193 3.608302 3.284983 2.762782 2.764813 29 H 5.967420 5.787624 5.251151 4.711390 5.035139 30 H 7.560495 7.006785 6.074882 5.434650 6.211516 31 H 7.441989 6.625293 5.401231 4.693890 5.810375 32 H 5.691546 4.839095 3.520879 2.728685 3.998683 33 H 3.489026 2.100289 1.088154 2.209988 3.496356 34 H 2.207921 1.088119 2.102881 3.498614 3.944115 35 H 1.101742 2.129706 3.192785 3.752586 3.166740 36 C 1.535332 2.524586 3.604942 4.170915 3.656128 37 C 2.556844 2.996410 3.809938 4.371195 4.134677 38 C 3.841629 4.339299 5.172715 5.721829 5.429294 39 C 4.347059 5.118304 6.135065 6.696852 6.188744 40 C 3.836252 4.857810 6.012403 6.571980 5.884129 41 C 2.546280 3.705088 4.887132 5.434823 4.714515 42 H 2.734317 3.995872 5.196014 5.702802 4.860393 43 H 4.698531 5.784023 6.981486 7.533500 6.755766 44 H 5.433834 6.171580 7.168951 7.726325 7.223792 45 H 4.707372 4.996659 5.657799 6.174974 6.039289 46 H 2.752316 2.734513 3.208450 3.738416 3.814238 6 7 8 9 10 6 C 0.000000 7 C 1.506071 0.000000 8 O 2.397333 1.213046 0.000000 9 O 2.360682 1.343279 2.263684 0.000000 10 C 3.686694 2.347569 2.660134 1.436957 0.000000 11 H 4.380229 3.228269 3.718899 2.022109 1.090171 12 H 4.065224 2.654039 2.683904 2.086938 1.093323 13 H 4.015586 2.640896 2.626351 2.087428 1.093007 14 C 2.513765 3.050630 3.834927 3.401145 4.540432 15 O 3.613838 4.266191 5.020147 4.543923 5.645838 16 O 2.807624 2.612813 3.201181 2.831225 3.640919 17 C 4.242953 3.916586 4.323812 3.946858 4.415416 18 H 4.666188 3.983551 4.180805 3.923122 4.029221 19 H 4.748575 4.534373 5.130108 4.304044 4.793562 20 H 4.714358 4.565351 4.840386 4.832647 5.360847 21 H 3.247006 4.562883 5.255005 5.252009 6.602779 22 C 3.557235 4.853262 5.879553 5.046456 6.451101 23 C 4.861784 6.156139 7.136647 6.364108 7.743649 24 C 5.967372 7.184179 8.245612 7.187058 8.519669 25 C 6.059332 7.148549 8.297875 6.916008 8.180328 26 C 5.072015 6.061689 7.245784 5.722738 6.965401 27 C 3.711727 4.803512 5.957258 4.653587 5.997746 28 H 3.081733 4.019169 5.199446 3.759581 5.084147 29 H 5.537251 6.354651 7.561869 5.814522 6.935652 30 H 7.088575 8.122606 9.291526 7.791082 8.995461 31 H 6.948704 8.178786 9.208548 8.216968 9.540530 32 H 5.200969 6.523440 7.384326 6.907754 8.282703 33 H 3.932368 5.429304 6.109615 6.131060 7.534989 34 H 3.502031 4.699369 5.137761 5.509008 6.732056 35 H 2.095439 2.648056 2.709587 3.755030 4.737622 36 C 2.544328 2.986574 3.559928 3.363962 4.357920 37 C 3.335806 3.935074 4.735931 3.938450 4.973507 38 C 4.577109 4.889518 5.616874 4.640411 5.394876 39 C 5.123120 5.086558 5.570499 4.841013 5.270734 40 C 4.649522 4.396460 4.615044 4.387463 4.694536 41 C 3.432948 3.301917 3.489646 3.636873 4.204222 42 H 3.525525 3.168644 2.971277 3.767396 4.173175 43 H 5.467361 5.002268 5.003734 4.993163 5.022330 44 H 6.175264 6.056259 6.509935 5.690068 5.953307 45 H 5.357889 5.760902 6.581644 5.385048 6.149260 46 H 3.363056 4.276160 5.212340 4.286552 5.489295 11 12 13 14 15 11 H 0.000000 12 H 1.795819 0.000000 13 H 1.795415 1.781835 0.000000 14 C 5.024842 4.479128 5.320184 0.000000 15 O 6.032698 5.526537 6.483574 1.215757 0.000000 16 O 4.184180 3.343386 4.480493 1.350231 2.252281 17 C 4.812446 3.848572 5.340826 2.355146 2.635826 18 H 4.439924 3.252954 4.917195 3.235663 3.696229 19 H 4.961206 4.339403 5.814690 2.665225 2.652193 20 H 5.846723 4.748971 6.214237 2.644274 2.605834 21 H 7.149181 6.747657 7.147176 2.633675 2.547049 22 C 6.700475 6.837112 7.076944 3.125515 3.050647 23 C 7.962409 8.054420 8.420385 3.999155 3.503586 24 C 8.579200 8.886292 9.243644 5.054803 4.488088 25 C 8.081553 8.660569 8.902807 5.380484 5.008566 26 C 6.835753 7.538111 7.642540 4.761846 4.696032 27 C 6.050697 6.543490 6.628570 3.627719 3.771880 28 H 5.129728 5.732267 5.650231 3.537015 4.011471 29 H 6.654030 7.597261 7.588127 5.422284 5.477177 30 H 8.799016 9.494475 9.734509 6.370851 5.950469 31 H 9.602213 9.859027 10.285613 5.875371 5.155753 32 H 8.606195 8.494591 8.943022 4.187807 3.548294 33 H 8.057782 7.973386 7.815965 4.690955 4.898519 34 H 7.357737 7.312221 6.677516 5.418264 6.101475 35 H 5.586730 5.158577 4.575193 4.411011 5.432413 36 C 4.874513 5.165585 4.161235 4.967986 6.000244 37 C 5.217676 5.896758 4.902713 5.425627 6.323599 38 C 5.451147 6.426067 5.182795 6.624590 7.537361 39 C 5.363582 6.309855 4.794781 7.333668 8.360362 40 C 5.029696 5.634750 4.031490 7.007511 8.124811 41 C 4.776409 5.023459 3.665498 5.885968 7.012279 42 H 4.931348 4.813319 3.520509 5.938353 7.100800 43 H 5.367213 5.899360 4.177072 7.808053 8.963836 44 H 5.913589 7.011278 5.426304 8.323721 9.340733 45 H 6.055478 7.197973 6.029460 7.187737 7.996999 46 H 5.686360 6.349665 5.603270 5.108787 5.846660 16 17 18 19 20 16 O 0.000000 17 C 1.436002 0.000000 18 H 2.021268 1.090245 0.000000 19 H 2.087229 1.093176 1.796504 0.000000 20 H 2.086846 1.092945 1.795267 1.779849 0.000000 21 H 3.898902 4.838700 5.760390 5.101823 4.732203 22 C 4.374731 5.334407 6.255407 5.231710 5.574429 23 C 5.313021 6.040790 7.055575 5.826019 6.106056 24 C 6.290519 6.897107 7.905601 6.489522 7.035743 25 C 6.472592 7.117840 8.038926 6.611477 7.455650 26 C 5.722750 6.523062 7.341339 6.085529 7.022118 27 C 4.633383 5.616978 6.424133 5.380265 6.096443 28 H 4.309159 5.424596 6.091024 5.283264 6.040517 29 H 6.213082 6.999029 7.716756 6.505423 7.620818 30 H 7.410121 7.966231 8.870666 7.364810 8.323091 31 H 7.124259 7.610738 8.653051 7.167012 7.642013 32 H 5.531234 6.181259 7.228144 6.066393 6.055003 33 H 5.833394 7.025240 7.832120 7.290976 7.084230 34 H 6.155517 7.545505 8.085199 8.001778 7.785126 35 H 4.617560 5.999998 6.269324 6.675554 6.322258 36 C 5.195062 6.609916 6.869827 7.024218 7.201529 37 C 5.811278 7.185522 7.535062 7.405527 7.842479 38 C 6.881026 8.201268 8.450711 8.362355 8.951351 39 C 7.371446 8.670602 8.756988 8.929673 9.454205 40 C 6.901734 8.206352 8.197758 8.622300 8.936895 41 C 5.835209 7.190986 7.250242 7.697473 7.825501 42 H 5.751395 7.061139 7.030128 7.700798 7.621681 43 H 7.565645 8.813488 8.687958 9.282982 9.550743 44 H 8.316808 9.571711 9.610179 9.785632 10.399544 45 H 7.532049 8.805023 9.109681 8.848616 9.575050 46 H 5.720285 7.064228 7.558127 7.186832 7.664423 21 22 23 24 25 21 H 0.000000 22 C 2.121805 0.000000 23 C 2.573746 1.399263 0.000000 24 C 3.962884 2.429958 1.395170 0.000000 25 C 4.771819 2.812700 2.418671 1.395846 0.000000 26 C 4.542799 2.429297 2.783206 2.411362 1.395823 27 C 3.399707 1.400296 2.408007 2.785885 2.420462 28 H 3.767104 2.156003 3.394974 3.872338 3.401849 29 H 5.502242 3.410054 3.870274 3.399007 2.156915 30 H 5.836580 3.899481 3.404679 2.158195 1.086783 31 H 4.633590 3.410508 2.152195 1.086996 2.157270 32 H 2.316776 2.153077 1.087549 2.153019 3.402153 33 H 2.511503 2.809513 3.297735 4.403379 5.005414 34 H 4.128622 4.412548 5.375254 6.420590 6.656963 35 H 4.338374 5.007695 6.225561 7.403160 7.574777 36 C 5.116878 4.870298 6.212956 7.099298 6.887918 37 C 5.429000 4.634051 5.923569 6.575947 6.152568 38 C 6.794815 5.827189 7.078339 7.563617 6.943581 39 C 7.733553 6.989731 8.297140 8.861750 8.264887 40 C 7.522987 7.152045 8.510349 9.260390 8.828332 41 C 6.314736 6.216592 7.575107 8.470986 8.218966 42 H 6.454340 6.686679 8.029046 9.037663 8.907085 43 H 8.445520 8.180450 9.548594 10.321979 9.889828 44 H 8.777378 7.925311 9.206938 9.676773 8.978413 45 H 7.263131 6.022296 7.168281 7.460052 6.693916 46 H 4.812956 3.764430 4.979925 5.562625 5.148330 26 27 28 29 30 26 C 0.000000 27 C 1.395633 0.000000 28 H 2.151468 1.086537 0.000000 29 H 1.087111 2.151921 2.471010 0.000000 30 H 2.158371 3.406227 4.299472 2.488835 0.000000 31 H 3.399161 3.872843 4.959283 4.301339 2.489160 32 H 3.870656 3.394324 4.294831 4.957691 4.300447 33 H 4.700632 3.680906 3.947663 5.538991 5.994418 34 H 5.911765 4.752504 4.433421 6.441418 7.626668 35 H 6.613988 5.262892 4.628072 7.057792 8.608121 36 C 5.707747 4.559112 3.675843 5.862032 7.800894 37 C 4.922772 4.010220 3.123861 4.914792 6.959100 38 C 5.661546 4.995284 4.079241 5.400537 7.613801 39 C 6.951512 6.216671 5.230992 6.667025 8.948295 40 C 7.529190 6.585984 5.578944 7.393115 9.619536 41 C 6.988992 5.872247 4.922029 7.044627 9.108453 42 H 7.722069 6.513997 5.604541 7.863713 9.846668 43 H 8.578356 7.631560 6.609354 8.415310 10.676573 44 H 7.658362 7.056329 6.079475 7.251949 9.578054 45 H 5.446256 5.039418 4.225834 5.035738 7.235875 46 H 3.982353 3.116632 2.387635 4.067700 5.959655 31 32 33 34 35 31 H 0.000000 32 H 2.473944 0.000000 33 H 5.084625 3.285253 0.000000 34 H 7.258455 5.556105 2.426537 0.000000 35 H 8.338946 6.410821 4.100707 2.550152 0.000000 36 C 8.133275 6.727128 4.473765 2.821247 2.121861 37 C 7.619942 6.605880 4.514222 3.210764 3.397975 38 C 8.604561 7.840889 5.801806 4.386844 4.538486 39 C 9.916248 9.010738 6.837776 5.092527 4.765946 40 C 10.320017 9.105027 6.813543 4.855291 3.958977 41 C 9.512702 8.063970 5.754392 3.823234 2.571203 42 H 10.057920 8.405911 6.094315 4.128322 2.318163 43 H 11.384111 10.118375 7.792742 5.735070 4.629886 44 H 10.724058 9.965886 7.830383 6.091336 5.830092 45 H 8.468997 8.012588 6.163500 5.018847 5.498012 46 H 6.591888 5.709098 3.796640 3.050130 3.762766 36 37 38 39 40 36 C 0.000000 37 C 1.400876 0.000000 38 C 2.428851 1.395140 0.000000 39 C 2.811771 2.420442 1.396341 0.000000 40 C 2.430691 2.787544 2.412452 1.395478 0.000000 41 C 1.400693 2.410832 2.785210 2.419209 1.396191 42 H 2.154380 3.396687 3.872451 3.402980 2.154679 43 H 3.411509 3.874484 3.400187 2.157168 1.086979 44 H 3.898545 3.405764 2.158255 1.086777 2.157608 45 H 3.409843 2.151544 1.086968 2.157112 3.399527 46 H 2.154277 1.086314 2.153389 3.403325 3.873778 41 42 43 44 45 41 C 0.000000 42 H 1.087244 0.000000 43 H 2.152886 2.476016 0.000000 44 H 3.405165 4.301466 2.488770 0.000000 45 H 3.872149 4.959393 4.301648 2.488149 0.000000 46 H 3.396035 4.294892 4.960691 4.301025 2.474556 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303252 -0.396474 1.517248 2 6 0 0.363425 -1.323258 2.239217 3 6 0 -0.964032 -1.238989 2.165034 4 6 0 -1.705860 -0.209448 1.348069 5 6 0 -0.775470 0.833903 0.751262 6 6 0 0.566343 0.711610 0.769571 7 6 0 1.528783 1.698727 0.163304 8 8 0 2.266624 2.400835 0.822179 9 8 0 1.566475 1.599422 -1.175769 10 6 0 2.527069 2.448501 -1.824746 11 1 0 2.436169 2.230019 -2.888924 12 1 0 2.301989 3.499812 -1.626154 13 1 0 3.536323 2.224275 -1.470071 14 6 0 -1.503186 2.030117 0.224041 15 8 0 -2.713956 2.136688 0.251288 16 8 0 -0.695171 3.013572 -0.226573 17 6 0 -1.364871 4.196970 -0.688280 18 1 0 -0.571197 4.883401 -0.984132 19 1 0 -2.011634 3.963858 -1.538216 20 1 0 -1.970570 4.630329 0.111630 21 1 0 -2.409619 0.316444 2.006722 22 6 0 -2.562001 -0.910017 0.282010 23 6 0 -3.921514 -1.141306 0.519004 24 6 0 -4.701161 -1.833035 -0.408445 25 6 0 -4.131115 -2.298431 -1.594548 26 6 0 -2.777651 -2.065520 -1.843970 27 6 0 -1.998716 -1.379690 -0.910862 28 1 0 -0.948641 -1.194407 -1.119610 29 1 0 -2.325214 -2.416562 -2.768026 30 1 0 -4.737862 -2.832892 -2.320707 31 1 0 -5.756203 -2.000474 -0.207420 32 1 0 -4.375603 -0.767012 1.433591 33 1 0 -1.586361 -1.952206 2.701790 34 1 0 0.831727 -2.101884 2.837914 35 1 0 1.917278 0.132975 2.263231 36 6 0 2.290652 -1.153115 0.617370 37 6 0 1.860984 -2.205278 -0.201650 38 6 0 2.764282 -2.881110 -1.022454 39 6 0 4.111966 -2.515937 -1.035382 40 6 0 4.550260 -1.471886 -0.219775 41 6 0 3.645324 -0.797347 0.602075 42 1 0 3.991320 0.016706 1.234296 43 1 0 5.598648 -1.184846 -0.216023 44 1 0 4.815856 -3.045137 -1.672226 45 1 0 2.414786 -3.697238 -1.649579 46 1 0 0.816449 -2.503219 -0.185659 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2726237 0.1795884 0.1340344 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2327.4451893218 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.47D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133847/Gau-95070.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) = -1151.26195743 A.U. after 1 cycles NFock= 1 Conv=0.27D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 430 NBasis= 430 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 430 NOA= 92 NOB= 92 NVA= 338 NVB= 338 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 47 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111111111111 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.11D-14 1.00D-09 XBig12= 3.61D+02 5.67D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.11D-14 1.00D-09 XBig12= 8.70D+01 1.50D+00. 138 vectors produced by pass 2 Test12= 3.11D-14 1.00D-09 XBig12= 9.38D-01 1.55D-01. 138 vectors produced by pass 3 Test12= 3.11D-14 1.00D-09 XBig12= 3.53D-03 6.34D-03. 138 vectors produced by pass 4 Test12= 3.11D-14 1.00D-09 XBig12= 5.00D-06 1.70D-04. 115 vectors produced by pass 5 Test12= 3.11D-14 1.00D-09 XBig12= 4.89D-09 4.73D-06. 16 vectors produced by pass 6 Test12= 3.11D-14 1.00D-09 XBig12= 4.08D-12 1.45D-07. 3 vectors produced by pass 7 Test12= 3.11D-14 1.00D-09 XBig12= 3.92D-15 6.39D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 824 with 141 vectors. Isotropic polarizability for W= 0.000000 231.53 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19421 -19.19297 -19.13730 -19.13502 -10.31901 Alpha occ. eigenvalues -- -10.31628 -10.24177 -10.24012 -10.22487 -10.21581 Alpha occ. eigenvalues -- -10.21470 -10.20627 -10.20069 -10.19400 -10.19193 Alpha occ. eigenvalues -- -10.19156 -10.19142 -10.19094 -10.18995 -10.18980 Alpha occ. eigenvalues -- -10.18896 -10.18496 -10.18463 -10.18359 -10.18258 Alpha occ. eigenvalues -- -10.18220 -1.10648 -1.10063 -1.01520 -1.01304 Alpha occ. eigenvalues -- -0.87348 -0.85488 -0.84038 -0.79150 -0.78397 Alpha occ. eigenvalues -- -0.74596 -0.74332 -0.73851 -0.73730 -0.71994 Alpha occ. eigenvalues -- -0.70949 -0.65090 -0.63627 -0.60643 -0.59971 Alpha occ. eigenvalues -- -0.59156 -0.58631 -0.56895 -0.56237 -0.53481 Alpha occ. eigenvalues -- -0.51950 -0.51352 -0.49832 -0.49476 -0.48346 Alpha occ. eigenvalues -- -0.47334 -0.47064 -0.46470 -0.46307 -0.45791 Alpha occ. eigenvalues -- -0.45249 -0.44577 -0.43980 -0.42927 -0.42547 Alpha occ. eigenvalues -- -0.41872 -0.41438 -0.41290 -0.40933 -0.39559 Alpha occ. eigenvalues -- -0.39206 -0.39127 -0.37616 -0.36624 -0.36187 Alpha occ. eigenvalues -- -0.35570 -0.35322 -0.34577 -0.34036 -0.33792 Alpha occ. eigenvalues -- -0.33282 -0.33174 -0.30756 -0.29635 -0.28813 Alpha occ. eigenvalues -- -0.27771 -0.26643 -0.25110 -0.24993 -0.24489 Alpha occ. eigenvalues -- -0.24142 -0.23330 Alpha virt. eigenvalues -- -0.05125 -0.00629 -0.00421 0.00049 0.00477 Alpha virt. eigenvalues -- 0.01739 0.03234 0.07448 0.09108 0.09652 Alpha virt. eigenvalues -- 0.10369 0.11020 0.12432 0.12624 0.13315 Alpha virt. eigenvalues -- 0.13703 0.13890 0.14480 0.14975 0.15130 Alpha virt. eigenvalues -- 0.15780 0.16066 0.16467 0.17142 0.17327 Alpha virt. eigenvalues -- 0.17409 0.18134 0.18458 0.18716 0.19558 Alpha virt. eigenvalues -- 0.19729 0.20548 0.21619 0.22875 0.23808 Alpha virt. eigenvalues -- 0.24929 0.26406 0.27252 0.29364 0.30135 Alpha virt. eigenvalues -- 0.30494 0.30758 0.31356 0.31394 0.33223 Alpha virt. eigenvalues -- 0.33892 0.34092 0.34947 0.35456 0.38394 Alpha virt. eigenvalues -- 0.39565 0.40369 0.44964 0.46199 0.48166 Alpha virt. eigenvalues -- 0.49263 0.49732 0.50410 0.50808 0.51818 Alpha virt. eigenvalues -- 0.52215 0.52279 0.53100 0.53705 0.54056 Alpha virt. eigenvalues -- 0.54507 0.55548 0.55758 0.56190 0.56405 Alpha virt. eigenvalues -- 0.56721 0.57529 0.57959 0.58942 0.59269 Alpha virt. eigenvalues -- 0.59802 0.59954 0.60123 0.60694 0.60907 Alpha virt. eigenvalues -- 0.60953 0.61286 0.61589 0.61964 0.62382 Alpha virt. eigenvalues -- 0.62484 0.62576 0.62913 0.63438 0.65054 Alpha virt. eigenvalues -- 0.65634 0.66593 0.67474 0.67976 0.69099 Alpha virt. eigenvalues -- 0.69157 0.70817 0.71311 0.71402 0.73544 Alpha virt. eigenvalues -- 0.75022 0.75828 0.77585 0.79445 0.80519 Alpha virt. eigenvalues -- 0.80753 0.82151 0.83231 0.83307 0.83641 Alpha virt. eigenvalues -- 0.84017 0.84132 0.84569 0.84701 0.85140 Alpha virt. eigenvalues -- 0.85417 0.85615 0.87006 0.87608 0.88125 Alpha virt. eigenvalues -- 0.88218 0.88598 0.90218 0.90890 0.91999 Alpha virt. eigenvalues -- 0.92251 0.92819 0.92922 0.93435 0.94584 Alpha virt. eigenvalues -- 0.94925 0.95196 0.95659 0.96323 0.96963 Alpha virt. eigenvalues -- 0.97513 0.98277 0.98935 1.00073 1.01469 Alpha virt. eigenvalues -- 1.02518 1.03991 1.04688 1.05390 1.06444 Alpha virt. eigenvalues -- 1.08984 1.09974 1.10752 1.11022 1.11715 Alpha virt. eigenvalues -- 1.13072 1.13848 1.14581 1.16204 1.17005 Alpha virt. eigenvalues -- 1.18031 1.19018 1.20204 1.21238 1.21793 Alpha virt. eigenvalues -- 1.23313 1.26570 1.26905 1.28064 1.29691 Alpha virt. eigenvalues -- 1.32289 1.33282 1.34349 1.36817 1.37668 Alpha virt. eigenvalues -- 1.38865 1.39821 1.41434 1.42344 1.43194 Alpha virt. eigenvalues -- 1.43947 1.44594 1.47196 1.47873 1.48968 Alpha virt. eigenvalues -- 1.49161 1.49710 1.49994 1.50693 1.51076 Alpha virt. eigenvalues -- 1.51463 1.51978 1.52153 1.52660 1.54225 Alpha virt. eigenvalues -- 1.57009 1.57398 1.59020 1.61006 1.64112 Alpha virt. eigenvalues -- 1.66635 1.67716 1.69657 1.71546 1.71808 Alpha virt. eigenvalues -- 1.74608 1.75602 1.76326 1.77846 1.79687 Alpha virt. eigenvalues -- 1.80073 1.81445 1.83402 1.84534 1.85217 Alpha virt. eigenvalues -- 1.86228 1.86827 1.87756 1.88455 1.89467 Alpha virt. eigenvalues -- 1.90684 1.92020 1.92094 1.93476 1.94417 Alpha virt. eigenvalues -- 1.96032 1.97222 1.97468 1.98620 1.99153 Alpha virt. eigenvalues -- 1.99740 2.00532 2.01576 2.02600 2.03198 Alpha virt. eigenvalues -- 2.04484 2.05017 2.06236 2.06474 2.07941 Alpha virt. eigenvalues -- 2.09029 2.09494 2.11422 2.11519 2.12034 Alpha virt. eigenvalues -- 2.13278 2.13959 2.14953 2.15138 2.15592 Alpha virt. eigenvalues -- 2.16551 2.17166 2.17806 2.19086 2.20449 Alpha virt. eigenvalues -- 2.21824 2.24736 2.25944 2.27972 2.29039 Alpha virt. eigenvalues -- 2.29935 2.30265 2.30383 2.31214 2.31474 Alpha virt. eigenvalues -- 2.32081 2.32578 2.34291 2.37000 2.38088 Alpha virt. eigenvalues -- 2.39129 2.43432 2.45005 2.47575 2.49941 Alpha virt. eigenvalues -- 2.51060 2.54438 2.56373 2.58530 2.58703 Alpha virt. eigenvalues -- 2.59694 2.60459 2.61137 2.61793 2.63128 Alpha virt. eigenvalues -- 2.64480 2.65543 2.66537 2.68425 2.70810 Alpha virt. eigenvalues -- 2.72244 2.73069 2.73471 2.74052 2.75043 Alpha virt. eigenvalues -- 2.75608 2.75790 2.77524 2.78786 2.79895 Alpha virt. eigenvalues -- 2.81654 2.84248 2.87686 2.89895 2.91492 Alpha virt. eigenvalues -- 2.94571 2.96347 2.99724 3.02906 3.06242 Alpha virt. eigenvalues -- 3.07013 3.11145 3.14811 3.23088 3.29892 Alpha virt. eigenvalues -- 3.40741 3.41696 3.98123 4.03424 4.08426 Alpha virt. eigenvalues -- 4.09415 4.10165 4.12529 4.13558 4.16188 Alpha virt. eigenvalues -- 4.19917 4.20593 4.23580 4.24107 4.28819 Alpha virt. eigenvalues -- 4.33284 4.36015 4.36948 4.37906 4.41139 Alpha virt. eigenvalues -- 4.44957 4.47625 4.52797 4.58565 4.67098 Alpha virt. eigenvalues -- 4.72398 4.72996 4.79826 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.200175 0.347741 -0.019623 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-0.000190 28 H 0.000017 -0.000167 0.000014 0.000014 0.000028 0.000158 29 H -0.000189 0.000017 0.000000 0.000000 0.000000 -0.000000 30 H -0.005589 -0.000179 -0.000000 -0.000000 -0.000000 0.000000 31 H 0.600805 -0.005711 0.000001 0.000000 0.000000 -0.000000 32 H -0.005711 0.605789 0.000275 0.000000 0.000000 -0.000000 33 H 0.000001 0.000275 0.591041 -0.008041 -0.000182 0.000013 34 H 0.000000 0.000000 -0.008041 0.591075 -0.001709 0.001076 35 H 0.000000 0.000000 -0.000182 -0.001709 0.581949 -0.046976 36 C -0.000000 -0.000000 0.000013 0.001076 -0.046976 4.752874 37 C -0.000000 0.000000 -0.000076 0.000339 0.006477 0.538506 38 C 0.000000 0.000000 -0.000000 -0.000083 -0.000109 -0.016288 39 C -0.000000 -0.000000 0.000000 -0.000008 -0.000016 -0.035838 40 C -0.000000 0.000000 -0.000000 -0.000017 0.000420 -0.020032 41 C 0.000000 0.000000 0.000002 0.000581 -0.008174 0.529303 42 H 0.000000 0.000000 0.000000 -0.000003 0.006527 -0.042944 43 H 0.000000 0.000000 0.000000 0.000000 -0.000008 0.003838 44 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000651 45 H 0.000000 0.000000 0.000000 0.000000 0.000003 0.003591 46 H 0.000000 0.000000 0.000058 0.000077 0.000121 -0.041188 37 38 39 40 41 42 1 C -0.058158 0.005728 0.000363 0.005763 -0.036760 -0.009123 2 C -0.008862 0.000406 -0.000000 -0.000210 0.004270 0.000306 3 C 0.001037 0.000033 -0.000000 0.000003 -0.000175 0.000000 4 C -0.000033 0.000006 -0.000000 0.000000 0.000001 -0.000000 5 C 0.001406 -0.000015 -0.000000 0.000010 -0.000400 -0.000028 6 C -0.002060 0.000128 0.000009 -0.000025 -0.008672 -0.000391 7 C -0.002149 -0.000002 -0.000000 -0.000163 0.009050 0.000755 8 O -0.000031 0.000001 0.000001 0.000048 -0.000022 0.003236 9 O 0.000036 -0.000027 0.000015 -0.000113 -0.000983 -0.000162 10 C 0.000024 0.000003 -0.000006 -0.000052 -0.000219 -0.000035 11 H 0.000001 0.000001 0.000001 -0.000002 -0.000014 0.000000 12 H -0.000000 -0.000000 0.000000 0.000001 0.000008 -0.000006 13 H -0.000016 -0.000008 0.000002 0.000381 0.001041 0.000282 14 C -0.000007 -0.000000 0.000000 -0.000000 0.000000 0.000000 15 O 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 16 O 0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 17 C -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 18 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 20 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 21 H 0.000003 0.000000 -0.000000 -0.000000 0.000000 0.000000 22 C -0.000108 -0.000002 0.000000 -0.000000 -0.000000 -0.000000 23 C 0.000002 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 25 C 0.000001 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 26 C -0.000039 0.000000 0.000000 0.000000 -0.000000 -0.000000 27 C -0.002836 -0.000002 0.000001 0.000000 0.000001 0.000000 28 H 0.002776 0.000143 -0.000002 -0.000003 -0.000003 -0.000000 29 H -0.000010 -0.000000 0.000000 -0.000000 0.000000 0.000000 30 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 31 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 32 H 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 33 H -0.000076 -0.000000 0.000000 -0.000000 0.000002 0.000000 34 H 0.000339 -0.000083 -0.000008 -0.000017 0.000581 -0.000003 35 H 0.006477 -0.000109 -0.000016 0.000420 -0.008174 0.006527 36 C 0.538506 -0.016288 -0.035838 -0.020032 0.529303 -0.042944 37 C 5.002077 0.521501 -0.034801 -0.043601 -0.059021 0.005970 38 C 0.521501 4.868470 0.546538 -0.025683 -0.045213 0.000347 39 C -0.034801 0.546538 4.855347 0.549022 -0.034541 0.004577 40 C -0.043601 -0.025683 0.549022 4.879339 0.511113 -0.043414 41 C -0.059021 -0.045213 -0.034541 0.511113 5.005437 0.354086 42 H 0.005970 0.000347 0.004577 -0.043414 0.354086 0.580510 43 H 0.000734 0.004674 -0.043539 0.357050 -0.039096 -0.005393 44 H 0.004754 -0.043157 0.359383 -0.043373 0.004718 -0.000169 45 H -0.039877 0.357840 -0.043219 0.004644 0.000812 0.000016 46 H 0.345190 -0.043311 0.004615 0.000268 0.006216 -0.000159 43 44 45 46 1 C -0.000150 0.000007 -0.000173 -0.010963 2 C 0.000002 0.000000 0.000001 0.008983 3 C -0.000000 0.000000 0.000001 0.001873 4 C -0.000000 0.000000 -0.000000 -0.000161 5 C -0.000000 0.000000 0.000001 -0.000319 6 C -0.000001 0.000000 0.000001 0.000530 7 C 0.000003 -0.000000 -0.000001 0.000066 8 O -0.000002 0.000000 -0.000000 -0.000001 9 O -0.000001 0.000000 -0.000000 -0.000006 10 C 0.000000 -0.000000 0.000000 0.000001 11 H 0.000000 -0.000000 -0.000000 0.000000 12 H -0.000000 0.000000 -0.000000 -0.000000 13 H 0.000006 -0.000000 -0.000000 -0.000000 14 C 0.000000 -0.000000 0.000000 0.000003 15 O -0.000000 0.000000 -0.000000 -0.000000 16 O -0.000000 0.000000 -0.000000 0.000000 17 C 0.000000 -0.000000 0.000000 -0.000000 18 H 0.000000 -0.000000 0.000000 0.000000 19 H 0.000000 -0.000000 0.000000 0.000000 20 H -0.000000 0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 0.000000 0.000015 22 C -0.000000 -0.000000 -0.000000 0.000095 23 C 0.000000 -0.000000 0.000000 -0.000003 24 C -0.000000 0.000000 0.000000 -0.000003 25 C 0.000000 -0.000000 0.000000 -0.000002 26 C 0.000000 -0.000000 -0.000000 0.000266 27 C -0.000000 0.000000 -0.000008 0.003351 28 H 0.000000 -0.000000 0.000013 0.002931 29 H 0.000000 0.000000 0.000000 0.000026 30 H 0.000000 -0.000000 0.000000 -0.000000 31 H 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 -0.000000 0.000000 0.000000 33 H 0.000000 -0.000000 0.000000 0.000058 34 H 0.000000 -0.000000 0.000000 0.000077 35 H -0.000008 -0.000000 0.000003 0.000121 36 C 0.003838 0.000651 0.003591 -0.041188 37 C 0.000734 0.004754 -0.039877 0.345190 38 C 0.004674 -0.043157 0.357840 -0.043311 39 C -0.043539 0.359383 -0.043219 0.004615 40 C 0.357050 -0.043373 0.004644 0.000268 41 C -0.039096 0.004718 0.000812 0.006216 42 H -0.005393 -0.000169 0.000016 -0.000159 43 H 0.596213 -0.005566 -0.000185 0.000016 44 H -0.005566 0.598387 -0.005528 -0.000167 45 H -0.000185 -0.005528 0.595498 -0.005167 46 H 0.000016 -0.000167 -0.005167 0.581130 Mulliken charges: 1 1 C -0.289988 2 C -0.112729 3 C -0.094458 4 C -0.289821 5 C 0.034642 6 C 0.057799 7 C 0.584165 8 O -0.486896 9 O -0.433245 10 C -0.219348 11 H 0.166401 12 H 0.167226 13 H 0.172651 14 C 0.616889 15 O -0.483283 16 O -0.475698 17 C -0.215069 18 H 0.164603 19 H 0.172959 20 H 0.173688 21 H 0.166473 22 C 0.189527 23 C -0.176517 24 C -0.128169 25 C -0.129257 26 C -0.131282 27 C -0.186466 28 H 0.138728 29 H 0.127075 30 H 0.126702 31 H 0.128313 32 H 0.127140 33 H 0.136251 34 H 0.137362 35 H 0.183660 36 C 0.159626 37 C -0.179149 38 C -0.131915 39 C -0.127905 40 C -0.131375 41 C -0.193347 42 H 0.145214 43 H 0.131406 44 H 0.130059 45 H 0.131737 46 H 0.145620 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.106328 2 C 0.024633 3 C 0.041793 4 C -0.123347 5 C 0.034642 6 C 0.057799 7 C 0.584165 8 O -0.486896 9 O -0.433245 10 C 0.286931 14 C 0.616889 15 O -0.483283 16 O -0.475698 17 C 0.296180 22 C 0.189527 23 C -0.049377 24 C 0.000145 25 C -0.002554 26 C -0.004207 27 C -0.047739 36 C 0.159626 37 C -0.033529 38 C -0.000178 39 C 0.002154 40 C 0.000032 41 C -0.048133 APT charges: 1 1 C 0.098064 2 C -0.029454 3 C 0.003254 4 C 0.107889 5 C -0.195163 6 C 0.009004 7 C 1.101638 8 O -0.699030 9 O -0.782148 10 C 0.469966 11 H -0.005867 12 H -0.025400 13 H -0.013230 14 C 1.166782 15 O -0.728001 16 O -0.834443 17 C 0.506681 18 H -0.007117 19 H -0.027989 20 H -0.023865 21 H -0.028296 22 C 0.050757 23 C -0.034284 24 C 0.003823 25 C -0.039664 26 C 0.015143 27 C -0.096994 28 H 0.033969 29 H 0.009382 30 H 0.007019 31 H 0.002291 32 H 0.022365 33 H 0.004178 34 H 0.005514 35 H -0.032767 36 C 0.039934 37 C -0.088360 38 C 0.014905 39 C -0.031096 40 C -0.004259 41 C -0.059602 42 H 0.043821 43 H 0.006903 44 H 0.009533 45 H 0.011388 46 H 0.042827 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.065297 2 C -0.023940 3 C 0.007432 4 C 0.079592 5 C -0.195163 6 C 0.009004 7 C 1.101638 8 O -0.699030 9 O -0.782148 10 C 0.425469 14 C 1.166782 15 O -0.728001 16 O -0.834443 17 C 0.447711 22 C 0.050757 23 C -0.011920 24 C 0.006114 25 C -0.032645 26 C 0.024526 27 C -0.063026 36 C 0.039934 37 C -0.045532 38 C 0.026292 39 C -0.021563 40 C 0.002644 41 C -0.015781 Electronic spatial extent (au): = 8575.4053 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1744 Y= -0.2552 Z= -1.6608 Tot= 2.0500 Quadrupole moment (field-independent basis, Debye-Ang): XX= -144.2108 YY= -139.9110 ZZ= -141.4145 XY= 0.8828 XZ= -6.4060 YZ= -5.0155 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3654 YY= 1.9345 ZZ= 0.4309 XY= 0.8828 XZ= -6.4060 YZ= -5.0155 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.0354 YYY= 100.5878 ZZZ= -15.0902 XYY= -11.2593 XXY= -19.1466 XXZ= -20.3782 XZZ= -1.9382 YZZ= 8.8284 YYZ= -47.6294 XYZ= -8.9863 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5961.7983 YYYY= -3483.8093 ZZZZ= -1344.7475 XXXY= 125.8869 XXXZ= -97.1632 YYYX= -104.2256 YYYZ= -60.9208 ZZZX= -16.6410 ZZZY= -20.5796 XXYY= -1687.1600 XXZZ= -1231.9222 YYZZ= -782.3895 XXYZ= 22.1229 YYXZ= -50.5241 ZZXY= 22.8086 N-N= 2.327445189322D+03 E-N=-7.333345373141D+03 KE= 1.140493295562D+03 Exact polarizability: 309.666 9.597 199.869 -8.069 25.055 185.040 Approx polarizability: 477.420 24.309 283.922 -11.632 65.869 309.020 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 --- -1.5166 -0.0006 0.0008 0.0010 2.7329 4.6903 Low frequencies --- 13.3927 28.2549 32.1293 Diagonal vibrational polarizability: 41.8560551 88.3803269 108.7758522 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 -- 13.3882 28.2544 32.1272 Red. masses -- 5.3983 4.5794 4.2291 Frc consts -- 0.0006 0.0022 0.0026 IR Inten -- 0.8357 0.6930 0.1931 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 0.00 -0.02 -0.01 -0.00 -0.00 -0.01 2 6 0.02 -0.07 -0.05 0.00 -0.03 -0.03 -0.01 -0.02 -0.03 3 6 0.01 -0.07 -0.04 0.00 -0.03 -0.02 -0.01 -0.02 -0.03 4 6 0.00 -0.04 0.01 -0.00 -0.02 -0.00 -0.01 0.00 -0.01 5 6 -0.00 -0.04 0.00 -0.00 -0.02 -0.00 -0.00 -0.01 -0.02 6 6 -0.00 -0.03 -0.01 -0.00 -0.03 -0.02 -0.00 -0.01 -0.02 7 6 -0.01 -0.01 0.02 -0.01 -0.04 -0.06 0.00 -0.03 -0.04 8 8 -0.09 0.05 0.04 0.05 -0.07 -0.10 0.04 -0.05 -0.06 9 8 0.09 -0.07 0.02 -0.11 -0.01 -0.07 -0.04 -0.02 -0.04 10 6 0.10 -0.06 0.05 -0.14 -0.01 -0.12 -0.04 -0.05 -0.06 11 1 0.18 -0.11 0.06 -0.22 0.02 -0.12 -0.06 -0.05 -0.06 12 1 0.05 -0.06 -0.00 -0.11 -0.01 -0.08 -0.01 -0.04 -0.07 13 1 0.09 -0.01 0.13 -0.12 -0.04 -0.19 -0.03 -0.07 -0.09 14 6 -0.01 -0.04 0.02 -0.00 -0.01 0.02 0.01 -0.00 -0.03 15 8 -0.01 0.03 0.19 -0.01 -0.03 -0.04 0.00 -0.02 -0.10 16 8 -0.03 -0.12 -0.18 0.00 0.04 0.13 0.02 0.02 0.05 17 6 -0.04 -0.11 -0.15 0.00 0.05 0.16 0.03 0.02 0.04 18 1 -0.05 -0.18 -0.34 0.01 0.09 0.27 0.04 0.05 0.12 19 1 -0.20 -0.13 -0.01 0.07 0.09 0.10 0.10 0.04 -0.02 20 1 0.13 -0.01 -0.07 -0.07 -0.02 0.15 -0.04 -0.01 0.01 21 1 0.03 -0.05 0.05 0.01 -0.03 0.01 0.01 0.00 0.00 22 6 -0.04 0.00 0.02 -0.02 0.00 -0.01 -0.03 0.01 0.00 23 6 -0.06 0.11 0.01 -0.05 0.15 -0.07 0.00 -0.09 0.09 24 6 -0.11 0.16 0.01 -0.07 0.18 -0.08 -0.02 -0.10 0.11 25 6 -0.13 0.11 0.01 -0.05 0.06 -0.02 -0.08 0.01 0.04 26 6 -0.11 0.00 0.02 -0.01 -0.09 0.04 -0.11 0.11 -0.04 27 6 -0.07 -0.05 0.03 0.00 -0.11 0.05 -0.09 0.11 -0.06 28 1 -0.05 -0.13 0.03 0.03 -0.23 0.10 -0.11 0.19 -0.13 29 1 -0.13 -0.04 0.03 0.01 -0.18 0.08 -0.16 0.19 -0.10 30 1 -0.16 0.14 0.01 -0.06 0.09 -0.03 -0.10 0.00 0.06 31 1 -0.12 0.24 -0.00 -0.10 0.29 -0.13 0.00 -0.18 0.18 32 1 -0.04 0.15 -0.00 -0.07 0.24 -0.12 0.04 -0.17 0.14 33 1 0.02 -0.10 -0.07 0.01 -0.04 -0.03 -0.01 -0.03 -0.05 34 1 0.02 -0.09 -0.08 0.01 -0.04 -0.04 -0.01 -0.03 -0.05 35 1 -0.02 -0.03 0.01 -0.02 -0.00 -0.00 -0.03 0.00 0.01 36 6 0.04 0.01 -0.01 0.04 -0.00 0.01 0.03 0.02 0.02 37 6 0.09 0.03 -0.05 0.09 -0.05 0.05 0.03 0.11 -0.11 38 6 0.12 0.07 -0.05 0.13 -0.04 0.08 0.06 0.12 -0.08 39 6 0.11 0.09 0.00 0.11 0.02 0.08 0.09 0.04 0.07 40 6 0.07 0.07 0.05 0.06 0.06 0.04 0.08 -0.06 0.19 41 6 0.04 0.03 0.05 0.02 0.05 0.01 0.05 -0.07 0.16 42 1 0.01 0.02 0.08 -0.02 0.09 -0.02 0.04 -0.13 0.25 43 1 0.07 0.09 0.09 0.05 0.11 0.04 0.10 -0.12 0.31 44 1 0.14 0.12 0.01 0.14 0.02 0.10 0.11 0.04 0.09 45 1 0.15 0.09 -0.08 0.17 -0.08 0.10 0.06 0.20 -0.18 46 1 0.09 0.02 -0.09 0.10 -0.09 0.05 0.01 0.18 -0.22 4 5 6 A A A Frequencies -- 38.2126 52.0448 60.0409 Red. masses -- 5.5878 4.6282 4.4386 Frc consts -- 0.0048 0.0074 0.0094 IR Inten -- 0.7427 0.2650 0.2504 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.01 0.03 0.02 -0.07 0.04 -0.01 0.04 2 6 0.01 0.01 0.03 0.05 0.02 -0.05 0.04 -0.01 0.04 3 6 0.01 -0.00 0.04 0.05 -0.00 -0.04 0.04 -0.04 0.03 4 6 -0.00 -0.00 0.05 0.03 -0.01 -0.04 0.03 -0.04 0.04 5 6 -0.02 0.02 0.06 0.02 0.00 -0.05 0.02 -0.03 0.03 6 6 -0.02 0.01 0.02 0.02 0.01 -0.07 0.02 -0.02 0.04 7 6 -0.03 -0.02 -0.06 -0.00 0.06 -0.02 0.01 -0.01 0.03 8 8 -0.01 0.01 -0.13 -0.03 0.05 0.02 0.01 -0.01 0.01 9 8 -0.08 -0.11 -0.06 0.01 0.14 -0.03 -0.02 0.00 0.02 10 6 -0.10 -0.17 -0.15 -0.07 0.27 0.03 -0.07 0.04 0.01 11 1 -0.14 -0.24 -0.13 -0.05 0.33 0.01 -0.10 0.06 0.00 12 1 -0.08 -0.15 -0.22 -0.17 0.23 0.09 -0.09 0.03 0.03 13 1 -0.09 -0.15 -0.17 -0.05 0.34 0.01 -0.05 0.06 -0.03 14 6 -0.03 0.03 0.11 -0.02 0.01 0.01 0.00 -0.08 -0.03 15 8 -0.02 0.09 0.28 -0.01 0.01 0.11 -0.01 -0.14 -0.14 16 8 -0.05 -0.03 -0.05 -0.05 0.00 -0.06 -0.01 -0.04 0.02 17 6 -0.06 -0.01 0.02 -0.09 0.01 0.01 -0.05 -0.11 -0.12 18 1 -0.07 -0.07 -0.14 -0.12 0.00 -0.08 -0.06 -0.06 -0.04 19 1 -0.22 -0.00 0.14 -0.19 0.02 0.09 0.09 -0.20 -0.20 20 1 0.11 0.06 0.11 0.00 0.02 0.08 -0.19 -0.13 -0.22 21 1 -0.03 -0.03 0.04 0.04 -0.01 -0.02 0.04 -0.04 0.05 22 6 0.04 0.01 -0.00 0.01 -0.01 -0.02 0.02 -0.01 0.03 23 6 0.05 -0.07 -0.03 0.02 -0.01 0.01 0.03 -0.04 0.06 24 6 0.09 -0.03 -0.09 -0.01 -0.00 0.03 -0.01 0.06 0.02 25 6 0.12 0.08 -0.12 -0.04 0.01 0.01 -0.05 0.20 -0.06 26 6 0.11 0.16 -0.09 -0.04 0.01 -0.02 -0.06 0.22 -0.08 27 6 0.07 0.13 -0.03 -0.02 0.00 -0.04 -0.03 0.11 -0.03 28 1 0.07 0.19 -0.01 -0.02 0.00 -0.06 -0.03 0.13 -0.05 29 1 0.14 0.25 -0.11 -0.07 0.02 -0.04 -0.10 0.32 -0.14 30 1 0.15 0.11 -0.17 -0.06 0.01 0.02 -0.08 0.29 -0.10 31 1 0.10 -0.10 -0.11 -0.00 -0.00 0.05 0.00 0.03 0.04 32 1 0.02 -0.15 -0.01 0.04 -0.01 0.03 0.06 -0.14 0.12 33 1 0.02 -0.01 0.04 0.06 -0.00 -0.03 0.05 -0.05 0.03 34 1 0.02 0.02 0.03 0.06 0.03 -0.04 0.05 -0.01 0.05 35 1 0.00 0.02 0.00 0.04 0.03 -0.09 0.04 -0.01 0.04 36 6 -0.01 0.00 0.02 0.03 -0.02 -0.05 0.03 -0.00 0.03 37 6 -0.01 -0.00 0.03 0.02 -0.04 -0.01 0.03 -0.07 0.11 38 6 -0.01 -0.02 0.05 0.03 -0.14 0.08 0.02 -0.07 0.10 39 6 -0.00 -0.03 0.05 0.05 -0.21 0.13 0.00 -0.01 0.00 40 6 -0.00 -0.03 0.04 0.06 -0.18 0.09 -0.01 0.07 -0.08 41 6 -0.00 -0.01 0.03 0.04 -0.09 -0.00 0.01 0.06 -0.07 42 1 -0.00 -0.00 0.02 0.05 -0.07 -0.03 0.00 0.11 -0.13 43 1 0.00 -0.04 0.05 0.07 -0.23 0.13 -0.02 0.12 -0.16 44 1 -0.00 -0.05 0.07 0.06 -0.29 0.21 -0.01 -0.01 -0.00 45 1 -0.01 -0.02 0.05 0.02 -0.16 0.11 0.03 -0.13 0.17 46 1 -0.01 0.01 0.02 0.00 0.00 -0.04 0.05 -0.11 0.18 7 8 9 A A A Frequencies -- 63.0421 83.6391 95.4718 Red. masses -- 4.0526 4.1131 2.9974 Frc consts -- 0.0095 0.0170 0.0161 IR Inten -- 0.2976 1.5342 0.2787 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.04 0.04 0.07 -0.02 0.01 -0.01 0.02 2 6 0.04 0.02 0.06 0.07 0.05 0.01 0.00 -0.01 0.02 3 6 0.04 -0.00 0.06 0.07 -0.00 -0.00 0.00 -0.02 0.00 4 6 0.03 -0.01 0.05 0.03 -0.03 -0.00 0.00 -0.02 -0.00 5 6 0.02 -0.01 0.04 -0.01 -0.01 -0.01 0.01 -0.03 0.00 6 6 0.02 0.01 0.04 -0.00 0.05 -0.02 0.01 -0.02 0.02 7 6 0.01 0.00 0.01 -0.03 0.07 -0.02 -0.04 0.02 0.01 8 8 0.03 -0.00 -0.01 -0.11 0.16 -0.02 -0.17 0.17 -0.02 9 8 -0.05 0.02 0.01 0.07 -0.04 -0.01 0.04 -0.10 0.02 10 6 -0.10 0.06 -0.02 0.20 -0.17 -0.00 -0.15 0.07 -0.04 11 1 -0.14 0.06 -0.02 0.33 -0.33 0.02 0.07 -0.20 -0.00 12 1 -0.13 0.05 -0.00 0.21 -0.14 -0.19 -0.54 0.03 -0.31 13 1 -0.08 0.09 -0.06 0.14 -0.17 0.17 -0.13 0.49 0.16 14 6 -0.01 -0.04 -0.00 -0.05 -0.03 -0.01 0.05 -0.01 -0.02 15 8 -0.01 -0.09 -0.05 -0.05 -0.10 -0.07 0.05 0.03 -0.03 16 8 -0.03 -0.02 0.00 -0.07 0.03 0.07 0.09 -0.04 -0.01 17 6 -0.08 -0.09 -0.11 -0.11 0.04 0.16 0.16 0.01 0.04 18 1 -0.10 -0.05 -0.10 -0.13 0.12 0.30 0.20 0.00 0.13 19 1 -0.01 -0.18 -0.14 -0.04 0.11 0.09 0.19 0.10 -0.01 20 1 -0.16 -0.08 -0.17 -0.19 -0.09 0.17 0.14 -0.02 0.04 21 1 0.02 -0.02 0.05 0.03 -0.05 0.01 0.00 -0.01 -0.01 22 6 0.04 -0.01 0.04 0.02 -0.03 0.00 0.00 -0.02 -0.00 23 6 0.02 0.09 -0.04 0.01 0.00 0.00 0.00 -0.01 -0.00 24 6 0.02 0.13 -0.08 -0.01 0.05 -0.01 -0.01 -0.00 -0.00 25 6 0.06 0.07 -0.03 -0.03 0.06 -0.02 -0.01 0.00 -0.01 26 6 0.09 -0.03 0.04 -0.02 0.01 -0.02 -0.01 -0.01 -0.01 27 6 0.08 -0.06 0.08 0.01 -0.04 -0.00 -0.00 -0.01 -0.01 28 1 0.10 -0.12 0.12 0.01 -0.06 -0.00 -0.00 -0.02 -0.01 29 1 0.12 -0.07 0.08 -0.03 0.01 -0.02 -0.01 -0.00 -0.01 30 1 0.07 0.10 -0.06 -0.05 0.10 -0.04 -0.02 0.01 -0.01 31 1 -0.00 0.21 -0.14 -0.02 0.09 -0.02 -0.01 0.01 -0.00 32 1 -0.01 0.14 -0.07 0.03 0.01 0.01 0.00 -0.01 0.00 33 1 0.05 -0.00 0.06 0.10 -0.02 0.01 -0.00 -0.02 -0.00 34 1 0.05 0.03 0.07 0.10 0.08 0.02 -0.00 -0.01 0.03 35 1 0.05 0.02 0.03 0.05 0.08 -0.05 0.01 -0.02 0.03 36 6 0.00 0.00 0.02 0.02 0.04 -0.03 0.00 -0.02 0.02 37 6 -0.07 0.11 -0.09 -0.02 0.04 -0.01 -0.01 -0.00 0.01 38 6 -0.10 0.11 -0.13 -0.04 -0.02 0.02 -0.02 0.01 -0.01 39 6 -0.07 -0.01 -0.05 -0.02 -0.08 0.03 -0.02 0.01 -0.02 40 6 -0.00 -0.13 0.07 0.01 -0.08 0.00 -0.01 -0.01 -0.01 41 6 0.03 -0.12 0.10 0.03 -0.01 -0.03 0.00 -0.02 0.01 42 1 0.09 -0.20 0.18 0.06 -0.01 -0.04 0.01 -0.03 0.02 43 1 0.03 -0.23 0.13 0.03 -0.13 0.01 -0.00 -0.01 -0.01 44 1 -0.10 -0.01 -0.08 -0.03 -0.14 0.06 -0.02 0.02 -0.04 45 1 -0.16 0.21 -0.22 -0.07 -0.02 0.04 -0.03 0.02 -0.02 46 1 -0.09 0.19 -0.14 -0.03 0.08 -0.01 -0.01 0.00 0.02 10 11 12 A A A Frequencies -- 106.8996 133.7181 135.7817 Red. masses -- 3.6727 1.8362 1.4332 Frc consts -- 0.0247 0.0193 0.0156 IR Inten -- 1.2004 1.5995 0.6486 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.09 0.02 0.04 0.02 -0.00 -0.00 -0.02 2 6 0.03 0.08 0.11 0.03 0.01 -0.00 0.01 0.00 0.01 3 6 0.03 0.00 -0.00 0.03 -0.04 -0.05 0.01 0.01 0.04 4 6 0.04 -0.05 -0.08 0.01 -0.04 -0.03 -0.01 -0.00 0.03 5 6 0.04 -0.05 -0.08 0.00 -0.01 0.01 -0.02 -0.01 0.00 6 6 0.05 -0.00 0.00 0.00 0.03 0.03 -0.02 -0.01 -0.01 7 6 0.06 -0.02 -0.01 -0.01 0.04 0.02 -0.04 0.01 -0.01 8 8 0.10 -0.05 -0.02 -0.01 0.06 -0.01 -0.08 0.04 -0.01 9 8 0.02 0.01 -0.01 -0.03 0.01 0.02 -0.00 -0.01 -0.01 10 6 -0.02 0.03 -0.03 -0.01 -0.03 -0.01 0.00 0.01 0.01 11 1 -0.09 0.09 -0.03 -0.28 0.20 -0.04 -0.29 0.34 -0.03 12 1 0.01 0.03 0.05 0.23 -0.03 0.25 0.27 -0.01 0.39 13 1 0.00 0.00 -0.10 0.02 -0.30 -0.28 0.04 -0.30 -0.30 14 6 0.03 -0.05 -0.06 0.01 0.01 0.05 -0.01 -0.02 -0.02 15 8 0.03 -0.03 0.04 0.01 0.04 0.08 -0.01 -0.00 -0.06 16 8 0.00 -0.06 -0.12 0.03 -0.01 0.04 0.02 -0.03 0.00 17 6 -0.02 0.03 0.14 0.07 -0.03 -0.07 0.07 0.01 0.03 18 1 -0.04 -0.04 -0.08 0.11 0.07 0.25 0.10 -0.14 -0.24 19 1 -0.33 0.14 0.35 0.39 -0.02 -0.31 -0.18 0.00 0.22 20 1 0.29 0.06 0.36 -0.24 -0.15 -0.24 0.34 0.19 0.14 21 1 0.03 -0.02 -0.10 0.01 -0.07 -0.02 -0.01 0.00 0.03 22 6 0.02 -0.06 -0.06 0.01 -0.03 -0.04 -0.00 -0.02 0.03 23 6 0.02 -0.03 -0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.02 24 6 -0.03 0.01 -0.00 -0.02 -0.01 -0.01 0.00 0.01 -0.01 25 6 -0.09 0.01 -0.03 -0.04 -0.02 -0.01 0.01 0.03 -0.01 26 6 -0.09 -0.03 -0.07 -0.05 -0.04 -0.03 0.02 0.02 0.01 27 6 -0.03 -0.07 -0.08 -0.02 -0.04 -0.05 0.01 -0.00 0.04 28 1 -0.03 -0.10 -0.12 -0.02 -0.06 -0.07 0.01 -0.00 0.05 29 1 -0.13 -0.03 -0.09 -0.06 -0.05 -0.04 0.03 0.04 0.01 30 1 -0.13 0.04 -0.02 -0.06 -0.02 0.00 0.02 0.05 -0.04 31 1 -0.03 0.04 0.03 -0.02 0.01 0.01 -0.00 0.01 -0.03 32 1 0.06 -0.02 -0.00 0.02 -0.00 -0.02 -0.02 -0.03 0.02 33 1 0.02 0.01 -0.01 0.04 -0.08 -0.08 0.02 0.02 0.06 34 1 0.02 0.13 0.19 0.04 0.02 0.00 0.02 0.01 0.01 35 1 0.02 0.10 0.07 0.02 0.04 0.02 0.00 0.01 -0.03 36 6 0.02 0.02 0.11 0.01 0.04 0.01 -0.00 -0.00 -0.02 37 6 -0.04 0.05 0.11 -0.01 0.04 0.02 0.00 -0.00 -0.02 38 6 -0.09 0.07 0.03 -0.04 0.01 0.03 0.01 -0.00 -0.01 39 6 -0.09 0.06 -0.03 -0.03 -0.02 0.02 0.01 -0.01 0.00 40 6 -0.03 0.03 -0.02 -0.00 -0.02 -0.00 0.01 -0.01 0.01 41 6 0.02 0.01 0.06 0.02 0.02 -0.01 -0.00 -0.00 -0.01 42 1 0.06 -0.01 0.06 0.04 0.02 -0.02 -0.01 -0.00 -0.00 43 1 -0.03 0.02 -0.07 0.00 -0.04 -0.01 0.01 -0.01 0.02 44 1 -0.13 0.09 -0.10 -0.04 -0.05 0.02 0.02 -0.01 0.02 45 1 -0.13 0.09 0.03 -0.06 0.01 0.04 0.02 -0.00 -0.01 46 1 -0.04 0.06 0.16 -0.02 0.06 0.04 0.00 -0.00 -0.03 13 14 15 A A A Frequencies -- 142.1242 152.4678 180.0410 Red. masses -- 2.0066 2.8646 4.5478 Frc consts -- 0.0239 0.0392 0.0869 IR Inten -- 1.5673 0.4266 0.9498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.02 -0.00 0.06 -0.03 -0.01 -0.04 -0.00 2 6 -0.01 0.04 0.05 0.05 0.06 0.04 -0.04 0.07 0.10 3 6 -0.01 0.06 0.09 0.04 0.01 0.06 -0.03 0.08 0.07 4 6 -0.01 0.01 0.03 -0.01 -0.05 0.02 0.00 0.01 -0.04 5 6 -0.02 -0.02 -0.04 -0.05 -0.02 0.00 0.03 0.00 -0.02 6 6 -0.02 -0.04 -0.07 -0.05 0.01 -0.05 0.03 -0.05 -0.08 7 6 -0.01 -0.04 -0.06 -0.04 0.01 -0.04 0.01 -0.03 -0.08 8 8 -0.04 -0.05 -0.01 0.03 -0.10 -0.01 -0.09 0.06 -0.06 9 8 0.04 0.00 -0.06 -0.06 0.10 -0.05 0.09 -0.04 -0.08 10 6 0.05 0.06 0.02 0.07 0.02 0.03 0.06 0.06 -0.01 11 1 0.03 0.18 0.00 0.38 -0.22 0.05 0.04 0.17 -0.03 12 1 0.07 0.04 0.15 -0.06 0.05 -0.28 0.04 0.03 0.11 13 1 0.05 0.01 -0.01 -0.02 0.17 0.36 0.08 0.04 -0.06 14 6 -0.02 -0.02 -0.03 -0.04 -0.00 0.04 0.03 0.05 0.09 15 8 -0.01 0.01 0.04 -0.03 0.05 0.02 0.03 0.00 0.06 16 8 -0.01 -0.05 -0.09 0.03 -0.03 0.10 0.00 0.13 0.22 17 6 0.02 0.02 0.06 0.15 -0.03 -0.06 -0.10 -0.04 -0.09 18 1 0.04 0.20 0.54 0.22 -0.18 -0.23 -0.16 -0.07 -0.32 19 1 0.34 0.21 -0.25 0.06 -0.09 0.02 -0.12 -0.34 0.01 20 1 -0.31 -0.31 -0.02 0.26 0.19 -0.09 -0.10 0.15 -0.19 21 1 -0.02 0.05 -0.00 -0.03 -0.06 0.01 -0.03 0.04 -0.11 22 6 -0.00 -0.03 0.05 -0.00 -0.10 0.03 0.03 -0.03 -0.05 23 6 -0.00 -0.03 0.03 -0.01 -0.08 0.01 0.03 -0.02 -0.02 24 6 0.00 0.01 -0.01 -0.03 -0.00 -0.03 -0.01 -0.00 0.00 25 6 0.02 0.05 -0.02 -0.03 0.05 -0.06 -0.05 -0.00 -0.02 26 6 0.02 0.03 0.01 -0.02 -0.00 -0.02 -0.05 -0.02 -0.05 27 6 0.02 -0.01 0.05 -0.00 -0.08 0.02 -0.01 -0.04 -0.06 28 1 0.02 -0.01 0.07 0.00 -0.10 0.04 -0.01 -0.06 -0.09 29 1 0.04 0.06 0.01 -0.02 0.03 -0.03 -0.08 -0.03 -0.06 30 1 0.02 0.09 -0.06 -0.05 0.12 -0.10 -0.08 0.02 -0.01 31 1 -0.00 0.01 -0.04 -0.03 0.03 -0.05 -0.01 0.01 0.03 32 1 -0.02 -0.06 0.03 -0.01 -0.11 0.02 0.05 -0.01 -0.01 33 1 -0.01 0.10 0.15 0.08 0.02 0.11 -0.05 0.16 0.16 34 1 -0.00 0.07 0.09 0.09 0.12 0.07 -0.06 0.14 0.21 35 1 -0.02 0.03 -0.05 0.00 0.11 -0.07 -0.00 0.02 -0.04 36 6 -0.01 -0.03 0.01 -0.00 0.05 -0.03 0.00 -0.12 0.08 37 6 0.01 -0.03 -0.01 -0.01 0.05 -0.02 0.03 -0.12 0.05 38 6 0.02 0.01 -0.02 -0.01 0.01 0.01 0.03 -0.01 -0.04 39 6 0.01 0.03 -0.02 -0.00 -0.01 0.03 0.01 0.08 -0.09 40 6 -0.00 0.02 0.01 0.00 -0.00 0.01 -0.00 0.02 0.01 41 6 -0.02 -0.02 0.02 -0.00 0.03 -0.02 -0.00 -0.09 0.09 42 1 -0.03 -0.02 0.04 0.00 0.04 -0.03 -0.02 -0.12 0.13 43 1 -0.01 0.03 0.02 0.01 -0.02 0.02 -0.01 0.06 -0.01 44 1 0.02 0.06 -0.04 -0.00 -0.04 0.06 0.00 0.19 -0.18 45 1 0.03 0.02 -0.04 -0.02 0.01 0.02 0.05 0.02 -0.08 46 1 0.01 -0.04 -0.02 -0.02 0.06 -0.02 0.04 -0.16 0.06 16 17 18 A A A Frequencies -- 202.4796 228.2165 244.5904 Red. masses -- 4.6860 5.1889 5.2009 Frc consts -- 0.1132 0.1592 0.1833 IR Inten -- 0.7950 1.2364 0.3887 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 -0.04 0.02 -0.02 0.06 0.04 0.02 2 6 -0.01 0.07 0.09 -0.00 -0.02 -0.03 0.03 0.01 -0.05 3 6 -0.01 0.14 0.13 0.00 -0.01 0.01 0.02 0.03 -0.03 4 6 0.00 0.02 -0.04 0.01 -0.01 0.01 -0.06 0.03 0.02 5 6 0.01 0.04 -0.02 -0.00 0.01 0.00 -0.04 0.02 -0.02 6 6 0.00 0.04 0.08 -0.00 0.01 -0.01 -0.03 -0.01 -0.00 7 6 0.01 0.05 0.14 0.10 -0.09 -0.02 -0.00 -0.06 0.03 8 8 0.05 0.03 0.11 0.07 -0.06 -0.02 -0.01 -0.07 0.05 9 8 -0.07 -0.01 0.14 0.25 -0.23 -0.01 0.05 -0.12 0.04 10 6 -0.11 -0.12 -0.02 -0.03 0.10 -0.01 -0.05 -0.01 0.03 11 1 -0.21 -0.22 0.01 -0.13 0.24 -0.03 -0.09 0.05 0.02 12 1 -0.05 -0.09 -0.11 -0.27 0.00 0.20 -0.14 -0.04 0.11 13 1 -0.08 -0.12 -0.10 0.08 0.29 -0.19 -0.01 0.06 -0.04 14 6 0.02 0.06 -0.03 0.00 0.01 0.03 0.00 0.08 -0.02 15 8 0.02 0.06 -0.02 0.00 0.01 0.01 0.01 0.11 -0.04 16 8 -0.00 0.06 -0.08 0.01 0.04 0.07 -0.01 0.11 -0.01 17 6 -0.04 0.06 -0.02 -0.06 -0.02 -0.00 -0.08 0.08 -0.04 18 1 -0.06 0.10 0.01 -0.09 0.00 -0.06 -0.12 0.11 -0.06 19 1 -0.03 0.09 -0.03 -0.05 -0.11 0.02 -0.08 0.02 -0.02 20 1 -0.06 0.00 0.00 -0.07 0.01 -0.03 -0.10 0.06 -0.04 21 1 -0.07 0.05 -0.14 -0.01 -0.02 -0.01 -0.02 0.03 0.07 22 6 0.06 -0.11 -0.01 0.03 -0.06 0.01 -0.13 -0.04 0.09 23 6 0.06 -0.10 0.02 0.03 -0.06 0.03 -0.15 -0.12 0.01 24 6 -0.01 0.01 0.00 0.00 0.01 0.00 -0.08 -0.08 -0.09 25 6 -0.08 0.07 -0.05 -0.02 0.05 -0.02 -0.01 0.01 -0.10 26 6 -0.06 -0.04 -0.05 -0.01 -0.02 -0.00 0.01 0.01 0.03 27 6 0.01 -0.14 -0.03 0.02 -0.07 0.02 -0.07 -0.04 0.12 28 1 0.02 -0.19 -0.05 0.02 -0.09 0.01 -0.06 -0.03 0.20 29 1 -0.10 -0.02 -0.07 -0.02 -0.01 -0.01 0.09 0.05 0.05 30 1 -0.14 0.18 -0.09 -0.05 0.11 -0.05 0.03 0.07 -0.18 31 1 -0.02 0.06 0.02 -0.00 0.03 0.00 -0.09 -0.11 -0.17 32 1 0.10 -0.11 0.04 0.05 -0.07 0.04 -0.23 -0.19 -0.00 33 1 -0.03 0.26 0.28 -0.00 -0.01 0.00 0.06 -0.00 -0.03 34 1 -0.03 0.15 0.20 0.02 -0.03 -0.06 0.00 -0.03 -0.08 35 1 0.09 -0.08 -0.06 -0.03 -0.01 -0.01 -0.02 0.10 0.04 36 6 -0.04 -0.05 -0.10 -0.08 0.11 -0.09 0.17 0.06 0.06 37 6 0.03 -0.06 -0.13 -0.09 0.13 -0.11 0.10 0.06 0.10 38 6 0.10 -0.04 -0.07 -0.05 0.03 0.02 -0.01 0.02 0.02 39 6 0.10 -0.03 -0.00 -0.02 -0.04 0.16 -0.00 -0.05 -0.10 40 6 0.02 -0.00 0.00 -0.06 0.06 0.04 0.11 -0.09 -0.10 41 6 -0.04 -0.02 -0.06 -0.10 0.15 -0.09 0.20 -0.03 -0.01 42 1 -0.09 -0.01 -0.05 -0.14 0.20 -0.13 0.31 -0.05 -0.04 43 1 0.02 0.03 0.06 -0.06 0.04 0.08 0.12 -0.15 -0.17 44 1 0.14 -0.03 0.05 0.02 -0.16 0.31 -0.08 -0.06 -0.17 45 1 0.15 -0.06 -0.08 -0.01 -0.00 0.05 -0.12 0.04 0.05 46 1 0.04 -0.09 -0.18 -0.10 0.16 -0.15 0.08 0.11 0.17 19 20 21 A A A Frequencies -- 251.5749 263.5674 284.7663 Red. masses -- 4.2797 5.8205 5.0872 Frc consts -- 0.1596 0.2382 0.2431 IR Inten -- 0.1741 0.2871 7.1781 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.00 -0.01 -0.01 -0.00 0.01 -0.04 0.04 2 6 -0.03 -0.15 -0.14 -0.06 -0.01 -0.04 -0.02 -0.04 0.02 3 6 -0.01 -0.10 -0.11 -0.07 0.00 0.01 -0.02 0.02 0.03 4 6 0.03 -0.01 -0.01 -0.05 0.01 0.03 0.00 0.02 -0.01 5 6 0.00 0.04 -0.02 0.06 -0.04 -0.01 0.06 -0.07 -0.04 6 6 -0.00 0.01 -0.02 0.09 0.08 0.03 0.04 -0.10 -0.00 7 6 -0.01 0.02 -0.02 0.13 0.15 0.01 -0.09 -0.05 -0.04 8 8 -0.02 0.04 -0.03 0.16 0.18 -0.06 -0.13 -0.02 -0.04 9 8 -0.03 0.06 -0.03 0.07 0.14 0.00 -0.16 0.06 -0.05 10 6 0.03 -0.00 -0.02 0.06 0.03 -0.16 0.02 -0.03 0.11 11 1 0.05 -0.02 -0.01 -0.04 -0.09 -0.13 0.17 0.00 0.09 12 1 0.08 0.02 -0.05 0.13 0.07 -0.27 0.12 -0.01 0.10 13 1 0.01 -0.04 0.02 0.08 0.02 -0.23 -0.06 -0.16 0.27 14 6 0.01 0.07 -0.03 0.08 -0.06 0.02 0.22 -0.00 -0.03 15 8 0.01 0.08 -0.03 0.08 -0.08 0.05 0.23 0.05 0.00 16 8 -0.01 0.08 -0.05 0.06 -0.05 0.02 0.17 0.05 -0.02 17 6 -0.03 0.09 -0.04 -0.01 -0.09 0.03 -0.16 -0.10 0.04 18 1 -0.04 0.10 -0.03 -0.06 -0.04 0.02 -0.36 0.11 -0.02 19 1 -0.03 0.09 -0.04 -0.01 -0.12 0.05 -0.17 -0.27 0.09 20 1 -0.03 0.07 -0.03 -0.02 -0.12 0.04 -0.22 -0.27 0.08 21 1 0.02 -0.03 -0.00 0.03 0.11 0.04 0.02 0.07 -0.04 22 6 0.09 -0.10 0.05 -0.16 -0.02 0.10 -0.01 -0.00 0.01 23 6 0.11 -0.12 0.11 -0.18 -0.11 0.01 -0.02 -0.01 0.00 24 6 0.05 0.02 0.07 -0.09 -0.09 -0.10 -0.01 -0.01 -0.01 25 6 -0.01 0.16 -0.01 -0.01 0.00 -0.10 0.00 0.00 -0.01 26 6 0.03 -0.01 0.03 0.02 0.01 0.04 0.01 -0.00 0.00 27 6 0.09 -0.16 0.08 -0.09 -0.02 0.14 -0.01 -0.00 0.02 28 1 0.11 -0.23 0.10 -0.07 -0.01 0.24 -0.01 0.00 0.02 29 1 -0.00 -0.00 0.01 0.12 0.06 0.07 0.02 0.00 0.01 30 1 -0.07 0.34 -0.09 0.05 0.05 -0.19 0.01 0.01 -0.02 31 1 0.04 0.07 0.07 -0.10 -0.13 -0.19 -0.01 -0.01 -0.02 32 1 0.16 -0.18 0.16 -0.28 -0.18 -0.01 -0.03 -0.02 0.00 33 1 -0.05 -0.18 -0.26 -0.05 -0.01 0.01 -0.04 0.06 0.05 34 1 -0.02 -0.28 -0.32 -0.06 -0.04 -0.08 -0.05 -0.05 0.03 35 1 -0.10 -0.07 0.06 0.02 -0.11 0.04 -0.01 -0.04 0.05 36 6 -0.03 -0.03 0.05 -0.06 -0.04 -0.01 0.00 0.05 -0.01 37 6 -0.03 -0.05 0.08 -0.03 -0.04 -0.02 -0.04 0.10 -0.05 38 6 -0.04 0.00 0.03 0.01 -0.01 -0.01 -0.04 0.04 0.01 39 6 -0.06 0.06 -0.01 0.00 0.02 0.02 -0.01 -0.05 0.09 40 6 -0.05 0.02 0.04 -0.04 0.03 0.03 -0.01 0.03 -0.00 41 6 -0.04 -0.03 0.09 -0.07 -0.01 0.02 -0.01 0.09 -0.06 42 1 -0.05 -0.05 0.12 -0.10 -0.01 0.04 -0.02 0.12 -0.10 43 1 -0.05 0.02 0.03 -0.04 0.05 0.06 -0.01 0.00 -0.01 44 1 -0.07 0.13 -0.07 0.03 0.05 0.02 0.00 -0.14 0.19 45 1 -0.04 0.01 0.02 0.05 -0.02 -0.02 -0.04 0.03 0.02 46 1 -0.02 -0.07 0.11 -0.02 -0.07 -0.04 -0.05 0.15 -0.07 22 23 24 A A A Frequencies -- 315.6881 325.6453 360.7928 Red. masses -- 5.0108 4.3202 5.2927 Frc consts -- 0.2942 0.2699 0.4059 IR Inten -- 13.3334 1.1181 9.1046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.06 0.05 0.06 -0.01 -0.04 0.04 -0.05 2 6 -0.01 0.01 -0.04 0.19 0.09 0.12 -0.01 -0.01 -0.07 3 6 -0.00 0.03 -0.01 0.19 -0.16 -0.10 -0.02 -0.01 0.09 4 6 0.01 0.01 -0.04 0.07 -0.11 0.02 -0.06 -0.02 0.10 5 6 -0.00 -0.07 -0.13 -0.02 -0.01 -0.01 -0.09 0.07 0.21 6 6 -0.01 -0.08 -0.15 -0.02 0.01 -0.02 -0.07 0.08 0.03 7 6 0.01 0.00 0.04 -0.02 -0.01 0.01 -0.01 0.05 -0.02 8 8 -0.14 -0.10 0.30 -0.02 -0.04 0.04 0.03 -0.01 0.01 9 8 0.08 0.09 0.03 0.01 -0.02 0.01 0.06 0.02 -0.02 10 6 -0.02 -0.05 -0.28 -0.01 -0.01 -0.01 0.03 0.04 -0.08 11 1 -0.26 -0.24 -0.22 -0.04 -0.01 -0.01 -0.03 0.01 -0.07 12 1 0.06 -0.00 -0.45 -0.02 -0.01 -0.00 0.01 0.04 -0.09 13 1 0.05 -0.04 -0.48 -0.00 -0.00 -0.03 0.05 0.06 -0.13 14 6 0.01 -0.03 -0.02 0.03 0.05 -0.03 -0.01 0.02 0.06 15 8 0.02 -0.00 0.04 0.04 0.12 -0.06 -0.00 0.24 -0.15 16 8 0.03 -0.01 0.06 0.04 0.06 -0.03 0.11 -0.14 -0.02 17 6 -0.01 -0.05 0.01 -0.06 0.03 -0.01 -0.10 -0.22 0.11 18 1 -0.03 -0.04 -0.02 -0.12 0.09 -0.02 -0.26 -0.05 0.10 19 1 0.00 -0.12 0.02 -0.07 -0.01 0.00 -0.15 -0.27 0.16 20 1 -0.03 -0.04 -0.02 -0.08 -0.02 0.01 -0.13 -0.41 0.20 21 1 0.04 0.07 -0.05 0.15 -0.20 0.18 -0.17 -0.12 0.05 22 6 0.01 0.01 0.00 -0.06 0.00 0.05 0.06 -0.02 -0.04 23 6 0.02 0.03 0.02 -0.08 0.02 -0.01 0.06 0.01 -0.04 24 6 0.03 0.02 0.03 -0.03 -0.01 -0.04 0.01 0.02 0.01 25 6 0.03 0.02 0.03 0.03 -0.05 -0.00 -0.04 -0.03 0.01 26 6 0.03 0.02 0.02 0.01 0.03 0.02 -0.04 -0.02 -0.04 27 6 0.03 0.02 0.01 -0.04 0.06 0.03 0.02 -0.02 -0.07 28 1 0.02 0.04 0.02 -0.05 0.09 0.06 0.01 -0.03 -0.13 29 1 0.02 0.02 0.01 0.06 0.04 0.03 -0.08 -0.03 -0.05 30 1 0.03 0.02 0.04 0.07 -0.11 0.01 -0.06 -0.05 0.04 31 1 0.02 0.02 0.02 -0.03 -0.03 -0.08 0.01 0.05 0.05 32 1 0.03 0.04 0.03 -0.12 0.01 -0.03 0.09 0.04 -0.04 33 1 -0.01 0.06 0.02 0.24 -0.26 -0.18 0.03 -0.03 0.12 34 1 0.00 0.03 -0.03 0.27 0.17 0.18 0.04 -0.04 -0.14 35 1 -0.09 0.09 -0.06 0.17 0.13 -0.17 -0.06 0.02 -0.02 36 6 0.02 0.03 0.01 -0.10 -0.07 -0.04 0.01 0.03 -0.01 37 6 -0.01 0.04 0.03 -0.06 -0.11 -0.03 0.03 -0.02 0.05 38 6 -0.04 0.02 0.02 0.02 -0.03 -0.02 0.01 -0.02 0.02 39 6 -0.03 0.01 0.02 0.00 0.07 0.01 -0.00 0.02 -0.06 40 6 -0.01 0.01 0.01 -0.06 0.04 0.07 0.02 -0.03 0.00 41 6 0.01 0.03 0.01 -0.13 -0.05 0.04 0.04 -0.03 0.03 42 1 0.02 0.04 0.00 -0.20 -0.05 0.09 0.07 -0.06 0.05 43 1 -0.00 -0.01 -0.01 -0.08 0.09 0.12 0.03 -0.05 0.01 44 1 -0.04 -0.00 0.02 0.04 0.14 -0.01 -0.03 0.07 -0.12 45 1 -0.05 0.03 0.02 0.11 -0.05 -0.04 -0.01 -0.03 0.04 46 1 -0.02 0.06 0.04 -0.04 -0.18 -0.06 0.04 -0.04 0.08 25 26 27 A A A Frequencies -- 381.2178 409.9051 416.6712 Red. masses -- 5.5140 4.9812 2.9823 Frc consts -- 0.4721 0.4931 0.3051 IR Inten -- 1.7450 2.7860 0.0148 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 0.08 -0.04 -0.03 0.18 0.00 0.00 -0.01 2 6 0.03 -0.18 0.09 -0.12 0.02 0.25 0.01 -0.01 -0.02 3 6 0.02 -0.10 0.19 -0.12 -0.16 -0.11 0.01 0.01 0.01 4 6 0.02 -0.06 0.15 -0.02 -0.07 -0.07 0.00 -0.00 0.01 5 6 0.03 0.07 0.21 -0.03 -0.05 -0.07 0.00 0.00 0.00 6 6 0.03 -0.07 0.04 -0.01 -0.02 0.04 -0.00 0.00 -0.00 7 6 0.03 -0.03 -0.05 0.03 0.00 -0.01 -0.00 0.00 -0.00 8 8 -0.07 -0.01 0.04 0.02 0.04 -0.03 -0.00 -0.00 0.00 9 8 0.05 0.11 -0.07 0.03 0.05 -0.02 -0.00 -0.00 0.00 10 6 0.08 0.05 -0.16 0.04 0.03 -0.06 -0.00 -0.00 0.00 11 1 0.03 -0.03 -0.14 0.01 -0.01 -0.05 -0.00 -0.00 0.00 12 1 0.14 0.07 -0.23 0.06 0.04 -0.10 -0.00 -0.00 0.00 13 1 0.08 0.02 -0.18 0.05 0.02 -0.08 -0.00 0.00 0.00 14 6 0.02 0.07 0.04 -0.08 0.00 -0.04 0.01 0.00 0.00 15 8 0.01 -0.03 -0.04 -0.07 0.16 -0.04 0.01 -0.01 0.00 16 8 -0.06 0.10 -0.10 -0.02 -0.02 0.04 0.00 0.01 -0.00 17 6 0.01 0.19 -0.07 -0.03 -0.03 0.01 0.00 0.01 -0.00 18 1 0.07 0.13 -0.02 -0.03 -0.03 0.00 0.00 0.01 -0.00 19 1 0.00 0.28 -0.09 -0.02 -0.06 0.01 0.00 0.01 -0.00 20 1 0.04 0.21 -0.05 -0.04 -0.02 -0.01 0.00 0.01 -0.00 21 1 -0.05 -0.14 0.13 0.03 -0.07 -0.01 -0.00 -0.00 0.00 22 6 0.03 -0.04 0.02 -0.02 0.02 -0.02 0.00 -0.01 0.00 23 6 -0.01 0.01 -0.07 0.00 0.01 0.05 -0.04 0.16 -0.09 24 6 -0.03 -0.00 -0.06 0.02 0.01 0.06 0.04 -0.15 0.08 25 6 -0.05 -0.10 -0.03 0.05 0.07 0.04 -0.00 -0.01 -0.00 26 6 -0.07 -0.01 -0.05 0.05 0.01 0.03 -0.04 0.16 -0.08 27 6 -0.05 0.01 -0.06 0.05 -0.00 0.03 0.04 -0.16 0.08 28 1 -0.07 0.03 -0.13 0.06 -0.02 0.09 0.09 -0.33 0.17 29 1 -0.06 0.02 -0.05 0.04 -0.01 0.03 -0.09 0.33 -0.17 30 1 -0.04 -0.17 0.00 0.04 0.10 0.02 0.00 -0.01 0.00 31 1 -0.04 0.05 -0.04 0.02 -0.03 0.04 0.08 -0.33 0.17 32 1 -0.05 0.03 -0.10 0.05 -0.00 0.08 -0.09 0.34 -0.19 33 1 -0.00 -0.05 0.23 -0.19 -0.20 -0.25 0.01 0.01 0.02 34 1 0.05 -0.20 0.06 -0.18 0.10 0.40 0.01 -0.01 -0.02 35 1 -0.03 -0.13 0.12 -0.01 -0.00 0.14 -0.00 -0.00 -0.00 36 6 0.03 -0.02 0.05 0.02 -0.05 0.10 -0.00 0.00 -0.01 37 6 -0.01 0.06 -0.02 0.06 0.03 -0.04 0.02 -0.07 0.08 38 6 -0.02 0.03 -0.01 0.05 0.05 -0.10 -0.02 0.07 -0.08 39 6 -0.00 -0.05 0.06 0.10 -0.13 0.02 -0.01 0.01 0.00 40 6 -0.00 0.03 -0.03 0.03 -0.03 -0.08 0.02 -0.07 0.09 41 6 0.01 0.05 -0.03 0.01 0.03 -0.12 -0.02 0.07 -0.08 42 1 0.01 0.07 -0.06 0.05 0.11 -0.24 -0.05 0.15 -0.16 43 1 -0.01 0.04 -0.07 0.02 0.01 -0.09 0.04 -0.16 0.18 44 1 0.01 -0.11 0.12 0.11 -0.22 0.11 -0.01 0.01 0.00 45 1 -0.04 0.05 -0.03 -0.02 0.13 -0.17 -0.04 0.14 -0.16 46 1 -0.02 0.11 -0.05 0.05 0.03 -0.12 0.04 -0.16 0.19 28 29 30 A A A Frequencies -- 420.6615 424.9244 500.6650 Red. masses -- 3.1172 5.6181 5.3537 Frc consts -- 0.3250 0.5977 0.7907 IR Inten -- 0.5749 4.1974 3.6748 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.03 0.10 0.05 0.14 -0.09 0.03 2 6 0.00 0.03 -0.01 -0.05 0.19 0.06 0.12 -0.06 -0.04 3 6 0.00 0.01 -0.03 -0.05 -0.01 -0.20 0.13 0.15 -0.03 4 6 -0.01 0.02 0.01 -0.07 0.10 0.01 0.09 0.15 -0.00 5 6 0.01 0.03 0.05 0.02 0.14 0.26 0.07 0.06 -0.01 6 6 -0.00 0.01 0.01 -0.01 0.04 0.05 0.09 -0.07 -0.01 7 6 -0.01 -0.00 -0.01 -0.05 -0.03 -0.05 0.04 -0.06 0.00 8 8 -0.02 -0.02 0.01 -0.10 -0.11 0.07 -0.03 0.02 0.01 9 8 0.00 -0.00 -0.01 0.02 -0.00 -0.06 -0.03 0.02 -0.00 10 6 0.00 0.00 -0.00 0.02 0.02 -0.05 -0.01 -0.01 0.01 11 1 0.00 0.00 -0.00 0.02 0.03 -0.06 0.01 -0.02 0.01 12 1 -0.00 -0.00 -0.00 0.01 0.02 -0.04 0.02 -0.00 0.00 13 1 0.00 0.00 -0.00 0.02 0.02 -0.06 -0.02 -0.04 0.04 14 6 0.02 0.00 0.02 0.08 0.02 0.10 -0.11 0.01 0.01 15 8 0.01 -0.04 0.01 0.06 -0.18 0.02 -0.11 0.12 -0.05 16 8 0.01 -0.00 -0.01 0.03 -0.01 -0.06 -0.06 -0.09 0.04 17 6 0.01 0.00 0.00 0.02 0.01 0.01 0.01 -0.09 0.04 18 1 0.00 0.01 0.01 0.01 0.03 0.03 0.04 -0.12 0.05 19 1 0.00 0.01 0.00 0.00 0.06 0.01 0.01 -0.07 0.03 20 1 0.01 -0.01 0.01 0.05 -0.04 0.05 0.01 -0.08 0.03 21 1 -0.02 -0.00 0.02 -0.11 -0.05 0.08 0.13 0.16 0.03 22 6 -0.00 0.03 -0.01 -0.02 0.13 -0.07 -0.02 0.18 -0.03 23 6 0.03 -0.11 0.05 0.02 -0.03 -0.00 0.00 -0.01 -0.03 24 6 -0.03 0.08 -0.05 0.02 -0.10 0.04 0.03 -0.10 -0.01 25 6 -0.01 0.01 -0.01 -0.05 0.10 -0.07 -0.07 0.06 -0.12 26 6 0.02 -0.11 0.05 -0.01 -0.04 0.01 -0.03 -0.08 0.02 27 6 -0.03 0.09 -0.05 0.02 -0.11 0.04 -0.05 -0.02 0.02 28 1 -0.05 0.16 -0.10 0.06 -0.26 0.09 -0.02 -0.16 0.04 29 1 0.05 -0.23 0.11 0.00 -0.11 0.04 0.06 -0.19 0.11 30 1 -0.02 0.02 -0.02 -0.08 0.22 -0.13 -0.09 0.12 -0.15 31 1 -0.05 0.17 -0.09 0.05 -0.21 0.13 0.07 -0.23 0.09 32 1 0.06 -0.24 0.12 0.04 -0.11 0.04 -0.04 -0.16 0.01 33 1 0.01 -0.01 -0.04 -0.02 -0.18 -0.40 0.10 0.18 -0.04 34 1 -0.00 0.02 -0.02 -0.10 0.16 0.06 0.02 -0.17 -0.10 35 1 0.01 0.02 -0.01 0.10 0.11 -0.03 0.13 -0.08 0.02 36 6 -0.01 -0.00 -0.00 -0.03 -0.01 0.00 0.05 -0.16 0.10 37 6 0.03 -0.13 0.14 0.00 0.02 -0.07 -0.06 -0.03 -0.02 38 6 -0.03 0.11 -0.13 0.05 -0.04 0.01 -0.05 0.05 -0.06 39 6 0.00 0.01 -0.00 0.04 -0.02 -0.02 -0.03 -0.03 0.14 40 6 0.03 -0.11 0.13 -0.00 0.02 -0.05 -0.03 0.10 -0.02 41 6 -0.04 0.12 -0.13 -0.01 -0.06 0.01 -0.02 0.02 0.02 42 1 -0.08 0.25 -0.28 0.01 -0.10 0.05 -0.11 0.12 -0.06 43 1 0.07 -0.24 0.29 -0.02 0.08 -0.07 -0.05 0.18 -0.15 44 1 0.00 0.01 -0.00 0.05 -0.02 -0.01 -0.00 -0.08 0.21 45 1 -0.06 0.24 -0.28 0.06 -0.07 0.05 -0.02 0.14 -0.20 46 1 0.07 -0.26 0.28 0.00 0.02 -0.14 -0.09 0.09 -0.09 31 32 33 A A A Frequencies -- 535.5569 550.8789 589.3836 Red. masses -- 3.3212 4.3219 4.4607 Frc consts -- 0.5612 0.7727 0.9129 IR Inten -- 19.9671 2.4020 2.8985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.00 0.08 0.05 0.23 -0.09 0.16 0.05 2 6 0.01 -0.09 0.09 0.02 -0.05 0.00 0.03 -0.04 -0.06 3 6 -0.00 -0.07 0.07 0.03 0.11 -0.03 0.02 -0.06 0.16 4 6 0.04 -0.02 -0.01 0.04 0.12 0.01 0.01 -0.01 0.13 5 6 0.02 -0.03 -0.03 0.03 -0.00 -0.09 -0.06 -0.07 -0.11 6 6 0.01 -0.03 0.02 0.04 0.08 0.22 -0.07 0.11 -0.01 7 6 0.02 -0.03 0.00 -0.02 -0.06 -0.04 -0.07 0.08 -0.01 8 8 -0.01 0.01 -0.01 -0.09 -0.06 0.03 0.02 -0.02 0.01 9 8 -0.00 0.02 -0.00 0.00 0.01 -0.08 0.02 -0.03 0.01 10 6 0.01 0.01 -0.01 0.04 0.04 -0.06 -0.01 -0.00 0.01 11 1 0.01 -0.01 -0.01 0.07 0.05 -0.06 -0.02 0.01 0.01 12 1 0.02 0.01 -0.02 0.04 0.03 -0.04 -0.04 -0.02 0.03 13 1 0.01 -0.00 -0.01 0.03 0.02 -0.03 0.00 0.02 -0.01 14 6 -0.01 -0.01 -0.03 -0.04 -0.04 -0.09 0.03 -0.05 -0.12 15 8 -0.01 0.03 -0.00 -0.03 0.05 0.03 0.04 -0.03 0.06 16 8 -0.02 0.00 0.01 -0.02 -0.02 0.05 0.04 0.04 0.02 17 6 -0.00 0.01 -0.00 0.01 -0.04 0.01 -0.00 0.03 -0.01 18 1 0.01 -0.01 -0.00 0.02 -0.05 0.00 -0.03 0.04 -0.04 19 1 0.00 0.01 -0.01 0.02 -0.06 0.01 0.01 -0.03 -0.00 20 1 -0.00 0.02 -0.01 -0.01 -0.00 -0.01 -0.02 0.03 -0.03 21 1 0.09 -0.01 0.04 0.03 0.17 -0.04 0.03 0.06 0.10 22 6 -0.05 0.18 -0.08 0.04 -0.07 0.07 0.03 0.13 -0.01 23 6 -0.01 0.02 -0.01 0.02 -0.02 -0.01 0.05 0.04 -0.06 24 6 0.03 -0.08 0.04 -0.00 0.04 -0.05 0.05 -0.06 0.01 25 6 -0.03 0.11 -0.07 -0.01 -0.09 -0.01 -0.07 0.05 -0.09 26 6 0.02 -0.08 0.04 -0.04 0.04 -0.02 -0.03 -0.07 0.03 27 6 -0.02 0.02 -0.01 -0.02 -0.01 0.02 -0.03 0.04 -0.02 28 1 0.03 -0.16 0.08 -0.05 0.06 -0.06 0.00 -0.13 -0.03 29 1 0.08 -0.28 0.14 -0.04 0.16 -0.07 0.05 -0.23 0.13 30 1 -0.04 0.15 -0.08 -0.01 -0.10 0.00 -0.08 0.03 -0.07 31 1 0.08 -0.28 0.14 -0.03 0.17 -0.08 0.11 -0.20 0.17 32 1 0.02 -0.15 0.08 -0.04 0.06 -0.07 0.05 -0.11 -0.00 33 1 -0.06 0.09 0.21 -0.03 -0.04 -0.30 0.08 -0.20 0.04 34 1 0.03 0.05 0.26 -0.11 -0.33 -0.26 0.20 -0.18 -0.37 35 1 -0.01 -0.09 0.00 0.18 -0.11 0.24 -0.13 0.17 0.07 36 6 -0.02 0.15 -0.16 -0.09 0.09 -0.07 -0.07 -0.00 0.14 37 6 0.00 0.03 -0.01 -0.01 -0.00 -0.02 0.06 0.00 0.03 38 6 0.01 -0.06 0.08 0.06 -0.03 0.04 0.06 0.04 -0.05 39 6 -0.04 0.09 -0.10 0.05 0.03 -0.10 0.10 -0.11 -0.02 40 6 0.03 -0.07 0.07 0.00 -0.06 0.03 -0.07 -0.02 -0.07 41 6 0.02 0.03 -0.01 -0.06 -0.04 -0.05 -0.07 -0.07 0.00 42 1 0.06 -0.10 0.13 -0.02 -0.13 0.04 -0.00 -0.00 -0.12 43 1 0.07 -0.24 0.23 0.01 -0.10 0.21 -0.12 0.17 -0.11 44 1 -0.05 0.12 -0.14 0.05 0.04 -0.11 0.12 -0.08 -0.03 45 1 0.04 -0.21 0.26 0.08 -0.13 0.16 -0.05 0.16 -0.13 46 1 0.04 -0.08 0.16 0.03 -0.16 0.01 0.06 -0.01 -0.15 34 35 36 A A A Frequencies -- 614.5387 633.0582 633.8274 Red. masses -- 5.3761 6.1151 6.4211 Frc consts -- 1.1962 1.4439 1.5198 IR Inten -- 2.9550 0.9378 0.2421 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.02 0.04 0.02 0.01 -0.01 -0.00 0.01 -0.02 2 6 0.07 -0.03 -0.12 -0.02 0.04 0.02 -0.03 0.00 -0.02 3 6 0.05 0.09 0.05 -0.03 -0.03 -0.00 -0.03 -0.03 0.03 4 6 -0.14 -0.13 -0.10 -0.04 0.03 0.07 0.00 -0.02 0.01 5 6 -0.07 -0.11 0.01 0.01 -0.03 -0.01 -0.00 -0.01 0.01 6 6 -0.04 0.08 0.24 0.02 -0.08 -0.08 -0.00 0.01 -0.02 7 6 -0.11 0.05 -0.01 0.04 -0.02 0.01 -0.01 0.02 -0.00 8 8 -0.02 -0.06 -0.01 0.02 0.03 -0.01 0.00 -0.00 0.00 9 8 0.04 -0.01 -0.05 -0.01 0.01 0.03 0.00 -0.01 0.00 10 6 0.06 0.05 -0.06 -0.02 -0.01 0.02 -0.00 -0.00 0.00 11 1 0.03 0.05 -0.06 -0.02 -0.03 0.02 -0.00 0.00 0.00 12 1 0.03 0.04 -0.06 0.00 -0.01 0.00 -0.01 -0.01 0.01 13 1 0.07 0.07 -0.09 -0.02 -0.02 0.02 -0.00 -0.00 0.00 14 6 0.02 -0.04 -0.04 -0.00 -0.02 -0.03 0.00 0.00 0.01 15 8 0.03 0.01 0.02 -0.00 0.02 0.00 0.00 0.00 -0.01 16 8 -0.00 0.03 0.00 -0.01 0.00 0.01 -0.00 0.00 -0.00 17 6 -0.01 0.05 -0.02 -0.00 0.01 -0.00 -0.00 0.01 -0.00 18 1 0.00 0.03 -0.02 0.01 -0.01 -0.00 0.00 0.01 -0.00 19 1 -0.00 0.04 -0.03 0.00 0.01 -0.01 -0.00 0.01 -0.00 20 1 -0.01 0.07 -0.03 -0.00 0.03 -0.01 -0.00 0.01 -0.00 21 1 -0.19 -0.14 -0.15 -0.06 0.04 0.04 0.02 0.01 0.01 22 6 -0.10 -0.04 -0.16 0.12 0.01 -0.04 -0.06 0.01 0.05 23 6 -0.11 0.02 0.00 0.07 -0.10 -0.24 -0.02 0.08 0.16 24 6 -0.11 -0.04 0.10 -0.22 -0.08 -0.03 0.20 0.06 0.02 25 6 0.07 0.15 0.11 -0.11 -0.01 0.03 0.06 -0.01 -0.05 26 6 0.10 -0.02 0.02 -0.06 0.11 0.25 0.03 -0.09 -0.18 27 6 0.11 0.04 -0.08 0.22 0.07 0.03 -0.18 -0.06 -0.02 28 1 0.15 0.03 0.08 0.19 0.01 -0.13 -0.17 -0.00 0.06 29 1 -0.02 -0.21 0.03 -0.15 0.08 0.21 0.12 -0.06 -0.15 30 1 0.12 0.13 0.08 0.13 -0.02 -0.16 -0.14 0.02 0.10 31 1 -0.09 -0.23 0.04 -0.20 0.01 0.13 0.19 0.00 -0.06 32 1 0.07 0.01 0.10 0.15 -0.06 -0.21 -0.10 0.04 0.14 33 1 0.17 0.18 0.31 0.00 -0.17 -0.15 -0.02 -0.03 0.04 34 1 0.00 -0.01 -0.04 -0.02 -0.06 -0.10 -0.00 0.01 -0.03 35 1 0.18 -0.19 0.12 0.04 0.06 -0.06 0.01 -0.00 -0.03 36 6 0.03 -0.07 -0.01 -0.05 -0.04 -0.04 -0.08 -0.07 -0.04 37 6 -0.06 -0.06 0.00 -0.18 0.00 0.02 -0.25 -0.01 0.06 38 6 -0.03 0.03 -0.02 0.00 0.13 0.13 0.01 0.22 0.18 39 6 -0.02 0.01 0.08 0.05 0.06 0.02 0.08 0.06 0.05 40 6 0.04 0.06 -0.01 0.19 0.01 -0.03 0.28 0.02 -0.06 41 6 0.02 -0.04 0.01 0.00 -0.12 -0.12 0.01 -0.19 -0.16 42 1 -0.07 0.00 0.01 -0.08 -0.12 -0.06 -0.12 -0.17 -0.13 43 1 0.03 0.10 -0.09 0.19 0.04 0.06 0.25 0.12 0.01 44 1 -0.04 -0.01 0.08 -0.12 -0.08 -0.04 -0.18 -0.13 -0.07 45 1 0.04 0.06 -0.10 0.11 0.09 0.13 0.13 0.21 0.11 46 1 -0.07 -0.03 0.00 -0.15 -0.08 -0.01 -0.23 -0.08 -0.04 37 38 39 A A A Frequencies -- 667.5839 679.7583 695.5699 Red. masses -- 4.9251 4.6262 6.6121 Frc consts -- 1.2932 1.2595 1.8848 IR Inten -- 9.5151 9.0833 15.0511 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.01 0.00 -0.05 -0.06 -0.09 0.04 0.12 -0.04 2 6 -0.06 0.17 -0.00 -0.06 -0.06 0.05 -0.12 0.15 -0.17 3 6 -0.10 -0.04 0.01 -0.04 -0.09 -0.04 -0.15 -0.13 0.12 4 6 -0.16 0.01 0.18 0.13 0.00 -0.05 0.10 -0.13 -0.01 5 6 -0.02 -0.17 0.00 0.00 0.06 -0.07 0.25 -0.07 0.05 6 6 0.01 -0.07 0.03 -0.02 0.22 0.13 0.27 0.13 0.00 7 6 -0.03 0.01 0.02 -0.13 0.14 -0.04 0.14 -0.02 -0.08 8 8 0.02 0.01 -0.03 -0.01 -0.08 0.05 -0.06 -0.02 0.15 9 8 0.02 0.01 0.03 0.01 -0.06 -0.07 -0.09 -0.07 -0.12 10 6 0.01 0.01 -0.01 0.01 0.01 -0.02 -0.05 -0.04 0.04 11 1 -0.03 -0.03 0.00 0.06 0.09 -0.04 0.15 0.12 -0.01 12 1 0.01 0.01 -0.03 -0.04 -0.01 0.06 -0.07 -0.07 0.17 13 1 0.02 0.02 -0.04 0.01 0.04 0.01 -0.11 -0.09 0.20 14 6 0.01 -0.11 -0.12 -0.01 0.00 -0.05 -0.00 -0.06 0.07 15 8 0.03 0.07 0.02 -0.01 -0.03 0.03 0.01 0.13 -0.07 16 8 -0.05 0.02 0.04 0.04 0.01 0.01 -0.14 -0.04 0.01 17 6 -0.02 0.06 -0.03 0.01 -0.03 0.01 -0.02 0.04 -0.01 18 1 0.04 -0.01 -0.02 -0.04 0.02 -0.01 0.12 -0.10 0.04 19 1 0.01 0.07 -0.05 0.01 -0.07 0.03 0.01 0.15 -0.07 20 1 -0.02 0.14 -0.07 -0.00 -0.06 0.02 0.01 0.15 -0.05 21 1 -0.17 0.08 0.12 0.20 -0.00 0.04 0.13 0.05 -0.12 22 6 0.04 0.04 0.05 0.06 0.06 0.06 -0.01 -0.01 -0.01 23 6 0.09 0.03 -0.00 0.07 -0.04 -0.04 -0.04 -0.00 0.00 24 6 0.12 0.02 -0.01 0.03 0.01 -0.06 -0.04 -0.01 0.00 25 6 -0.04 -0.03 -0.05 -0.06 -0.08 -0.05 0.01 0.02 0.01 26 6 -0.04 -0.03 -0.03 -0.06 0.06 0.08 0.01 0.01 0.01 27 6 -0.05 -0.01 -0.00 -0.02 0.00 0.09 0.00 0.01 -0.00 28 1 -0.05 -0.04 -0.07 -0.03 -0.06 0.01 0.02 -0.03 0.06 29 1 0.02 -0.02 -0.01 0.03 0.13 0.10 0.02 -0.06 0.03 30 1 -0.12 -0.02 0.01 -0.01 -0.10 -0.08 0.05 -0.04 0.02 31 1 0.13 0.05 0.09 0.03 0.10 0.03 -0.03 -0.08 -0.01 32 1 0.04 -0.01 -0.01 0.00 -0.07 -0.06 -0.01 -0.05 0.04 33 1 0.06 -0.41 -0.29 -0.18 0.22 0.22 -0.02 -0.10 0.30 34 1 -0.12 -0.07 -0.27 -0.01 0.26 0.43 0.06 0.30 -0.12 35 1 0.23 -0.02 -0.05 -0.02 -0.22 -0.01 0.04 -0.12 0.13 36 6 0.11 -0.06 -0.08 0.07 -0.04 -0.07 -0.02 0.02 0.01 37 6 -0.02 -0.07 -0.08 -0.03 -0.07 0.01 0.02 0.00 0.01 38 6 -0.07 -0.12 -0.06 -0.07 -0.00 -0.05 0.01 0.01 -0.01 39 6 -0.11 0.08 0.06 -0.06 0.01 0.11 0.02 -0.02 -0.01 40 6 0.04 0.04 0.06 0.09 0.07 -0.03 -0.04 -0.00 -0.01 41 6 0.09 0.09 0.03 0.11 -0.00 0.05 -0.03 -0.01 0.01 42 1 -0.01 0.11 0.07 0.03 0.03 0.06 -0.00 -0.03 0.02 43 1 0.09 -0.11 -0.04 0.10 0.04 -0.19 -0.05 0.02 0.02 44 1 -0.06 0.12 0.08 -0.09 -0.01 0.09 0.05 -0.02 0.02 45 1 0.07 -0.16 -0.09 0.02 0.04 -0.16 -0.02 0.02 -0.00 46 1 -0.05 0.05 0.03 -0.05 0.01 0.08 0.03 -0.03 0.00 40 41 42 A A A Frequencies -- 713.9067 719.0674 745.8123 Red. masses -- 1.8549 1.8556 2.5914 Frc consts -- 0.5570 0.5653 0.8493 IR Inten -- 51.9228 5.8747 5.4151 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.04 0.03 2 6 -0.01 -0.01 0.01 -0.00 0.01 0.01 -0.00 -0.04 0.13 3 6 -0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.02 -0.02 0.12 4 6 0.03 -0.00 -0.02 -0.01 0.01 0.01 0.04 0.04 0.01 5 6 0.01 0.01 -0.01 -0.00 0.00 0.00 0.02 0.08 -0.05 6 6 0.01 0.03 0.00 -0.00 -0.01 -0.00 0.02 0.06 -0.08 7 6 -0.01 0.02 -0.01 0.03 -0.03 0.00 0.00 0.07 -0.03 8 8 -0.00 -0.01 0.01 -0.00 0.01 -0.00 0.01 -0.00 0.05 9 8 -0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.02 -0.03 -0.04 10 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.02 0.02 11 1 0.01 0.02 -0.00 -0.00 -0.01 0.00 0.05 0.05 -0.00 12 1 -0.01 -0.01 0.02 0.01 0.00 -0.01 -0.05 -0.04 0.08 13 1 -0.00 0.00 0.01 -0.00 -0.01 0.00 -0.04 -0.02 0.07 14 6 -0.00 0.01 0.02 -0.00 -0.00 -0.01 -0.02 0.05 0.02 15 8 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.03 -0.04 0.00 16 8 0.01 -0.00 -0.01 0.00 0.00 0.00 0.04 0.00 -0.01 17 6 0.00 -0.01 0.00 0.00 -0.00 0.00 0.02 -0.03 0.01 18 1 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.03 -0.00 19 1 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.06 0.03 20 1 0.00 -0.02 0.01 -0.00 -0.00 -0.00 0.01 -0.08 0.03 21 1 0.02 0.00 -0.02 -0.02 -0.00 0.01 0.01 0.12 -0.09 22 6 0.02 -0.08 0.05 0.01 -0.05 0.03 -0.03 -0.03 -0.03 23 6 -0.02 0.05 -0.03 -0.01 0.03 -0.01 -0.07 -0.00 0.02 24 6 0.03 -0.11 0.05 0.02 -0.06 0.03 -0.08 0.00 0.02 25 6 -0.02 0.05 -0.03 -0.01 0.03 -0.02 0.04 0.05 0.04 26 6 0.03 -0.10 0.06 0.02 -0.07 0.03 0.04 -0.01 -0.07 27 6 -0.02 0.06 -0.02 -0.01 0.04 -0.02 0.03 -0.01 -0.05 28 1 -0.11 0.37 -0.18 -0.06 0.21 -0.11 0.06 -0.04 0.03 29 1 -0.03 0.15 -0.06 -0.02 0.09 -0.05 -0.02 -0.15 -0.05 30 1 -0.11 0.42 -0.22 -0.08 0.26 -0.13 0.08 -0.07 0.10 31 1 -0.04 0.14 -0.08 -0.02 0.11 -0.05 -0.07 -0.15 -0.03 32 1 -0.10 0.38 -0.21 -0.06 0.24 -0.13 -0.01 -0.05 0.07 33 1 -0.03 -0.02 -0.04 -0.00 -0.03 -0.04 -0.10 -0.35 -0.40 34 1 -0.00 -0.02 -0.01 -0.01 -0.01 -0.01 0.05 -0.42 -0.39 35 1 -0.01 -0.01 0.00 0.01 0.01 -0.02 0.03 0.12 -0.07 36 6 0.02 -0.04 0.04 -0.02 0.07 -0.08 0.03 -0.03 -0.02 37 6 -0.01 0.01 -0.03 0.02 -0.05 0.06 -0.03 -0.04 -0.04 38 6 0.01 -0.06 0.05 -0.02 0.08 -0.09 -0.03 -0.05 -0.05 39 6 -0.01 0.03 -0.02 0.01 -0.04 0.04 -0.05 0.04 0.03 40 6 0.02 -0.04 0.05 -0.03 0.08 -0.09 0.06 0.03 0.00 41 6 0.00 0.03 -0.03 0.01 -0.04 0.05 0.06 0.03 -0.00 42 1 -0.04 0.18 -0.19 0.09 -0.29 0.34 0.03 -0.01 0.07 43 1 -0.00 0.06 -0.08 0.03 -0.12 0.13 0.10 -0.11 0.02 44 1 -0.06 0.19 -0.20 0.09 -0.32 0.36 -0.02 -0.03 0.12 45 1 -0.01 0.06 -0.09 0.03 -0.11 0.12 0.07 -0.12 -0.01 46 1 -0.06 0.17 -0.19 0.08 -0.25 0.31 -0.03 -0.04 0.04 43 44 45 A A A Frequencies -- 754.0463 771.3980 779.4324 Red. masses -- 4.4322 2.2483 2.3574 Frc consts -- 1.4848 0.7882 0.8438 IR Inten -- 21.9918 18.1291 21.3245 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 0.05 0.02 -0.01 -0.00 0.01 0.01 -0.00 2 6 -0.02 -0.02 -0.00 0.02 -0.03 0.01 0.00 -0.01 0.06 3 6 -0.01 0.06 -0.01 0.01 -0.03 0.02 -0.01 0.01 0.04 4 6 0.03 -0.02 -0.06 -0.01 0.04 0.03 0.00 0.02 -0.02 5 6 0.02 -0.13 -0.05 0.02 0.01 0.05 0.01 -0.07 -0.05 6 6 0.01 -0.05 -0.06 0.02 -0.00 -0.05 0.00 -0.03 0.02 7 6 -0.23 0.22 -0.01 -0.06 0.09 -0.01 -0.04 -0.00 0.01 8 8 0.05 -0.06 -0.02 0.02 -0.01 0.01 -0.00 -0.01 -0.03 9 8 0.06 -0.04 0.02 0.01 -0.02 -0.00 0.02 0.01 0.02 10 6 0.01 0.00 -0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 11 1 -0.05 0.01 0.00 -0.00 0.02 0.00 -0.03 -0.03 0.00 12 1 -0.05 -0.01 0.01 -0.03 -0.02 0.03 0.01 0.01 -0.03 13 1 0.04 0.06 -0.06 -0.01 0.00 0.01 0.02 0.02 -0.04 14 6 0.04 0.05 0.27 0.00 -0.06 -0.09 0.03 0.03 0.15 15 8 0.04 0.02 -0.09 0.02 0.02 0.02 0.03 0.01 -0.05 16 8 -0.07 -0.04 -0.04 -0.02 0.00 0.03 -0.05 -0.03 -0.02 17 6 -0.02 0.03 -0.02 -0.00 0.00 -0.00 -0.01 0.01 -0.01 18 1 0.07 -0.04 0.04 0.03 -0.03 -0.00 0.06 -0.05 0.03 19 1 -0.02 0.13 -0.04 0.01 0.01 -0.01 -0.00 0.08 -0.03 20 1 0.02 0.06 -0.00 -0.00 0.04 -0.02 0.01 0.05 -0.01 21 1 0.06 0.07 -0.11 0.02 0.03 0.06 0.03 0.11 -0.06 22 6 0.02 -0.01 0.03 -0.05 0.15 -0.09 -0.02 0.07 -0.04 23 6 0.03 0.02 -0.02 -0.01 -0.08 0.05 0.01 -0.03 0.01 24 6 0.04 0.00 -0.02 -0.04 -0.00 0.01 -0.00 0.00 -0.00 25 6 -0.03 -0.00 -0.04 0.04 -0.08 0.07 0.01 -0.04 0.02 26 6 -0.02 0.02 0.05 0.02 -0.01 -0.04 -0.00 0.00 -0.00 27 6 -0.03 0.03 0.03 0.04 -0.08 0.00 0.01 -0.03 0.01 28 1 -0.02 -0.03 0.02 0.01 0.07 -0.05 -0.00 0.01 -0.01 29 1 0.06 -0.04 0.12 -0.15 0.40 -0.28 -0.05 0.16 -0.08 30 1 0.01 -0.10 -0.00 -0.10 0.44 -0.20 -0.04 0.15 -0.08 31 1 0.07 -0.05 0.08 -0.16 0.42 -0.26 -0.04 0.15 -0.08 32 1 0.01 -0.03 -0.01 -0.03 0.10 -0.03 -0.00 0.01 -0.01 33 1 -0.04 0.03 -0.08 0.01 0.03 0.10 -0.04 -0.12 -0.16 34 1 -0.11 -0.12 -0.06 0.05 0.02 0.05 0.00 -0.17 -0.14 35 1 0.04 0.03 0.04 -0.00 0.00 0.00 0.07 0.03 -0.07 36 6 0.00 -0.05 0.08 0.00 -0.03 0.04 -0.03 0.12 -0.14 37 6 -0.00 0.05 -0.04 -0.00 0.02 -0.01 0.02 -0.05 0.06 38 6 0.01 0.02 0.01 0.01 0.01 0.01 0.00 0.01 -0.00 39 6 0.00 0.04 -0.07 0.00 0.01 -0.03 0.02 -0.07 0.08 40 6 -0.04 -0.00 -0.00 -0.02 -0.00 0.00 -0.01 0.00 -0.00 41 6 -0.04 0.02 -0.05 -0.02 0.01 -0.02 0.01 -0.05 0.06 42 1 0.01 -0.12 0.11 -0.00 -0.03 0.02 -0.01 0.04 -0.04 43 1 0.03 -0.24 0.34 0.00 -0.08 0.12 -0.09 0.31 -0.34 44 1 0.10 -0.25 0.27 0.03 -0.09 0.09 -0.08 0.29 -0.33 45 1 0.06 -0.25 0.33 0.02 -0.08 0.12 -0.09 0.30 -0.34 46 1 0.04 -0.11 0.10 0.01 -0.02 0.02 -0.01 0.04 -0.04 46 47 48 A A A Frequencies -- 799.1807 838.9278 852.5890 Red. masses -- 4.7183 4.6839 4.6012 Frc consts -- 1.7755 1.9423 1.9706 IR Inten -- 5.6142 8.9967 17.3393 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.05 -0.14 0.09 -0.03 0.18 0.07 0.14 2 6 0.02 0.05 -0.08 -0.03 0.05 -0.02 -0.07 0.03 -0.11 3 6 0.00 -0.05 0.08 -0.02 -0.01 0.07 -0.09 -0.07 0.05 4 6 -0.06 -0.07 -0.02 0.20 -0.01 -0.09 0.07 -0.05 -0.01 5 6 -0.08 -0.07 -0.18 0.06 0.07 0.05 0.08 0.04 0.04 6 6 -0.04 0.06 0.10 -0.02 0.03 0.06 0.09 -0.09 -0.10 7 6 0.14 -0.19 0.02 -0.10 -0.15 0.02 -0.13 0.04 -0.02 8 8 -0.05 0.04 -0.01 -0.08 -0.08 -0.18 -0.02 -0.06 -0.08 9 8 -0.03 0.04 -0.01 0.09 0.11 0.19 0.07 0.05 0.10 10 6 0.01 0.02 -0.02 0.01 0.02 0.02 -0.03 -0.03 0.04 11 1 0.02 -0.02 -0.01 -0.30 -0.27 0.10 -0.18 -0.15 0.08 12 1 0.05 0.03 -0.05 0.08 0.07 -0.22 -0.00 0.00 -0.07 13 1 0.00 -0.02 0.00 0.11 0.06 -0.22 0.03 0.02 -0.09 14 6 -0.02 0.15 0.21 0.05 -0.05 -0.04 -0.12 0.08 -0.05 15 8 -0.07 -0.07 -0.04 0.08 0.04 -0.01 -0.17 -0.04 0.03 16 8 0.10 0.01 -0.07 -0.11 -0.03 0.03 0.19 0.05 -0.03 17 6 0.01 -0.01 -0.00 -0.01 -0.02 0.01 0.03 0.00 -0.00 18 1 -0.11 0.12 -0.02 0.13 -0.15 0.05 -0.23 0.26 -0.10 19 1 -0.03 -0.05 0.04 0.03 0.07 -0.04 -0.03 -0.19 0.10 20 1 0.00 -0.13 0.06 0.02 0.10 -0.04 -0.03 -0.21 0.07 21 1 -0.02 -0.01 -0.03 0.20 0.05 -0.14 0.06 -0.03 -0.03 22 6 -0.03 0.14 -0.06 0.01 -0.00 -0.00 0.00 -0.00 0.00 23 6 0.05 -0.03 0.00 -0.04 -0.01 0.02 -0.01 -0.01 0.01 24 6 0.05 0.01 -0.01 -0.05 -0.02 -0.00 -0.01 -0.02 0.01 25 6 -0.00 -0.08 0.02 0.01 0.01 0.00 0.00 -0.00 -0.00 26 6 -0.02 0.02 0.04 0.01 0.01 -0.00 -0.00 0.01 -0.00 27 6 -0.00 -0.03 0.05 -0.01 0.01 0.00 -0.01 0.02 -0.00 28 1 -0.02 -0.02 0.01 0.01 -0.03 0.04 0.03 -0.11 0.07 29 1 -0.05 0.30 -0.08 0.02 -0.03 0.02 0.03 -0.08 0.05 30 1 -0.10 0.28 -0.17 0.05 -0.00 -0.03 0.01 0.02 -0.02 31 1 -0.00 0.30 -0.08 -0.07 -0.01 -0.07 -0.04 0.10 -0.07 32 1 0.04 -0.04 -0.00 -0.05 0.04 -0.01 -0.04 0.09 -0.04 33 1 0.12 -0.08 0.17 -0.10 -0.06 -0.11 -0.04 0.05 0.27 34 1 0.13 0.07 -0.14 0.15 -0.01 -0.25 -0.09 0.16 0.08 35 1 -0.05 0.05 0.09 -0.16 0.11 -0.02 0.14 -0.00 0.21 36 6 0.03 -0.08 0.07 0.01 -0.04 0.05 -0.01 0.06 -0.06 37 6 -0.03 -0.02 -0.06 -0.02 -0.02 -0.03 -0.02 -0.01 -0.02 38 6 -0.02 -0.05 -0.04 -0.02 -0.04 -0.04 0.00 -0.01 -0.03 39 6 -0.03 0.06 -0.02 -0.03 0.04 -0.01 0.02 -0.02 0.04 40 6 0.05 0.02 0.00 0.07 0.01 -0.01 -0.02 -0.01 0.02 41 6 0.03 0.03 -0.02 0.04 0.01 0.00 -0.02 -0.03 0.01 42 1 0.01 0.02 0.01 0.01 0.09 -0.08 -0.04 0.00 -0.02 43 1 0.10 -0.18 0.13 0.10 -0.10 0.02 -0.08 0.19 -0.15 44 1 0.03 -0.13 0.21 0.01 -0.13 0.16 0.00 0.18 -0.14 45 1 0.10 -0.21 0.10 0.08 -0.16 0.06 0.03 -0.02 -0.03 46 1 -0.03 -0.03 -0.03 -0.03 -0.02 -0.03 0.03 -0.17 0.14 49 50 51 A A A Frequencies -- 858.6593 865.4812 866.9898 Red. masses -- 1.2942 1.3328 3.9935 Frc consts -- 0.5622 0.5882 1.7686 IR Inten -- 2.0715 2.7301 3.0861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 -0.01 -0.02 -0.03 0.18 0.24 2 6 0.01 -0.01 0.01 -0.00 0.01 0.01 0.01 -0.12 -0.05 3 6 0.01 0.01 -0.01 -0.00 0.01 0.02 0.03 0.06 -0.03 4 6 -0.02 0.01 0.00 0.00 -0.03 -0.05 -0.02 -0.06 -0.10 5 6 -0.01 -0.01 -0.00 0.00 0.01 0.02 -0.04 0.04 0.09 6 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.05 -0.05 -0.15 7 6 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.05 0.03 -0.02 8 8 0.01 0.01 0.02 -0.00 -0.00 -0.00 0.03 0.03 0.04 9 8 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.03 10 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.02 0.01 11 1 0.03 0.02 -0.01 -0.00 -0.00 -0.00 0.05 0.04 -0.01 12 1 -0.00 -0.01 0.02 0.00 0.00 -0.00 -0.04 -0.03 0.07 13 1 -0.01 -0.01 0.02 0.00 0.00 -0.00 -0.05 -0.03 0.07 14 6 0.01 -0.01 0.01 -0.01 -0.00 -0.02 0.04 -0.05 -0.01 15 8 0.02 0.00 -0.00 -0.01 -0.00 0.01 0.07 0.02 -0.00 16 8 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.06 -0.02 0.02 17 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 18 1 0.02 -0.02 0.01 -0.02 0.02 -0.01 0.08 -0.09 0.03 19 1 0.00 0.02 -0.01 -0.00 -0.01 0.01 0.01 0.07 -0.04 20 1 0.00 0.02 -0.01 -0.00 -0.01 0.00 0.01 0.08 -0.03 21 1 -0.02 -0.01 0.02 -0.03 -0.04 -0.07 -0.09 -0.18 -0.08 22 6 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.01 -0.02 23 6 0.02 -0.06 0.03 0.02 -0.03 0.02 0.02 0.02 -0.01 24 6 0.02 -0.05 0.03 0.02 -0.03 0.01 0.05 0.02 -0.01 25 6 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.02 -0.02 26 6 -0.02 0.06 -0.03 -0.02 0.05 0.01 -0.02 0.01 0.06 27 6 -0.01 0.05 -0.03 -0.02 0.03 0.01 -0.03 0.01 0.04 28 1 0.10 -0.37 0.18 0.03 -0.18 0.12 -0.04 0.05 0.03 29 1 0.10 -0.38 0.20 0.08 -0.19 0.15 0.03 0.13 0.05 30 1 0.00 -0.02 0.01 0.01 -0.01 -0.01 -0.01 0.02 -0.04 31 1 -0.09 0.37 -0.19 -0.03 0.22 -0.10 0.07 -0.02 0.06 32 1 -0.09 0.39 -0.21 -0.04 0.20 -0.11 0.03 -0.08 0.04 33 1 0.00 0.02 -0.01 0.00 -0.05 -0.05 -0.03 0.30 0.23 34 1 0.01 -0.01 0.02 -0.00 -0.06 -0.09 -0.04 0.02 0.17 35 1 -0.02 0.01 0.00 0.02 0.00 -0.04 -0.21 0.31 0.29 36 6 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.03 0.06 -0.01 37 6 -0.01 0.02 -0.03 0.02 -0.03 0.04 -0.07 -0.09 -0.06 38 6 -0.01 0.02 -0.03 0.01 -0.04 0.06 -0.03 -0.13 -0.09 39 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.02 0.06 40 6 0.02 -0.02 0.02 -0.02 0.04 -0.04 0.11 0.04 -0.01 41 6 0.01 -0.02 0.02 -0.02 0.04 -0.05 0.04 0.02 -0.02 42 1 -0.04 0.15 -0.17 0.08 -0.29 0.32 0.06 -0.10 0.13 43 1 -0.03 0.14 -0.17 0.06 -0.27 0.31 0.13 -0.03 -0.07 44 1 -0.00 0.00 0.00 -0.01 0.02 -0.03 -0.02 0.16 -0.06 45 1 0.05 -0.15 0.16 -0.09 0.30 -0.32 0.12 -0.06 -0.27 46 1 0.04 -0.16 0.17 -0.07 0.25 -0.28 -0.07 -0.12 -0.06 52 53 54 A A A Frequencies -- 868.8098 923.9491 935.3389 Red. masses -- 2.6428 1.4767 1.4336 Frc consts -- 1.1753 0.7428 0.7390 IR Inten -- 21.9216 3.3311 4.6491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.06 -0.03 -0.02 -0.00 0.01 0.02 0.02 2 6 -0.00 -0.03 -0.05 -0.02 0.02 -0.01 -0.01 -0.02 0.01 3 6 0.01 -0.06 -0.09 0.01 0.03 -0.03 -0.01 0.01 -0.02 4 6 0.00 0.14 0.19 0.04 -0.01 0.04 0.01 0.00 0.01 5 6 0.01 -0.03 -0.11 -0.00 -0.01 -0.00 0.00 -0.01 0.01 6 6 0.00 0.02 -0.00 -0.01 0.00 0.01 0.01 -0.02 -0.01 7 6 -0.02 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 8 8 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 9 8 0.02 0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 6 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 1 -0.04 -0.04 0.02 0.01 0.01 -0.00 0.01 0.01 -0.00 12 1 0.00 0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.01 13 1 0.01 0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.01 14 6 0.02 0.03 0.08 -0.00 -0.01 0.01 -0.01 -0.01 0.01 15 8 0.02 -0.00 -0.02 -0.00 0.00 -0.00 -0.01 0.00 -0.00 16 8 -0.03 -0.01 -0.01 0.01 -0.00 -0.00 0.02 -0.00 -0.00 17 6 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.01 18 1 0.04 -0.04 0.02 -0.01 0.01 -0.00 -0.02 0.03 -0.01 19 1 0.00 0.03 -0.01 -0.00 0.01 -0.00 -0.01 -0.00 0.00 20 1 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 21 1 0.13 0.14 0.32 0.05 -0.03 0.06 0.01 -0.01 0.02 22 6 0.02 -0.02 0.04 0.02 -0.05 0.03 0.01 -0.02 0.01 23 6 -0.03 -0.03 0.01 -0.03 0.08 -0.04 -0.01 0.03 -0.02 24 6 -0.08 -0.02 0.02 -0.01 -0.02 0.01 -0.00 -0.01 0.01 25 6 0.01 0.05 0.02 0.02 -0.08 0.05 0.01 -0.03 0.02 26 6 0.03 -0.03 -0.11 0.00 -0.00 -0.02 -0.00 0.01 -0.01 27 6 0.06 -0.02 -0.08 -0.02 0.07 -0.05 -0.01 0.02 -0.01 28 1 0.06 -0.02 -0.10 0.12 -0.42 0.20 0.03 -0.11 0.06 29 1 -0.06 -0.23 -0.09 0.00 -0.06 0.00 0.02 -0.10 0.04 30 1 0.02 -0.11 0.13 -0.13 0.49 -0.25 -0.04 0.17 -0.09 31 1 -0.10 -0.03 -0.06 -0.04 0.06 -0.05 -0.02 0.06 -0.03 32 1 -0.06 0.16 -0.08 0.10 -0.45 0.24 0.04 -0.17 0.09 33 1 -0.00 0.21 0.27 -0.00 0.02 -0.06 -0.04 0.06 0.00 34 1 0.01 0.31 0.37 -0.05 0.01 -0.00 -0.05 -0.01 0.05 35 1 -0.08 -0.00 0.13 -0.04 -0.03 0.01 0.02 0.02 0.01 36 6 -0.00 0.01 0.01 -0.00 -0.01 0.02 -0.01 0.05 -0.05 37 6 -0.01 -0.04 0.00 -0.00 0.02 -0.03 0.01 -0.05 0.06 38 6 -0.00 -0.05 0.00 -0.00 -0.01 0.00 0.00 -0.02 0.01 39 6 -0.01 0.01 0.01 0.00 -0.02 0.03 -0.02 0.06 -0.07 40 6 0.02 0.03 -0.02 0.01 0.00 -0.00 -0.00 0.01 -0.02 41 6 0.01 0.02 -0.03 -0.00 0.02 -0.03 0.02 -0.07 0.07 42 1 0.05 -0.14 0.16 0.04 -0.13 0.15 -0.11 0.35 -0.40 43 1 0.07 -0.14 0.13 0.01 -0.01 -0.01 0.02 -0.07 0.08 44 1 -0.01 0.04 -0.01 -0.05 0.13 -0.15 0.10 -0.36 0.41 45 1 -0.01 0.11 -0.21 -0.01 0.02 -0.03 -0.02 0.08 -0.10 46 1 -0.05 0.09 -0.15 0.04 -0.12 0.14 -0.09 0.28 -0.34 55 56 57 A A A Frequencies -- 946.1239 968.4284 976.6205 Red. masses -- 4.8279 1.3546 1.4057 Frc consts -- 2.5463 0.7485 0.7899 IR Inten -- 7.4472 0.3883 1.6252 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.00 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 6 -0.04 0.10 -0.03 0.00 0.00 -0.00 0.00 0.01 -0.01 3 6 0.04 0.14 -0.06 0.00 -0.00 0.00 -0.00 -0.01 0.01 4 6 0.22 -0.05 0.04 0.00 0.00 -0.00 0.00 0.01 -0.01 5 6 -0.00 -0.16 0.10 0.00 0.00 0.00 0.00 0.01 -0.00 6 6 -0.03 -0.13 0.06 -0.00 -0.01 0.00 -0.00 -0.03 0.01 7 6 -0.02 0.03 0.08 -0.00 0.00 0.01 -0.01 0.00 0.02 8 8 0.05 0.04 0.03 0.00 0.00 -0.00 0.01 0.01 0.00 9 8 -0.07 -0.07 -0.04 -0.00 -0.00 0.00 -0.02 -0.02 -0.00 10 6 0.07 0.06 -0.07 0.01 0.00 -0.00 0.02 0.02 -0.02 11 1 0.16 0.14 -0.09 0.00 0.00 -0.00 0.03 0.03 -0.02 12 1 0.04 0.03 0.02 0.00 0.00 -0.00 0.01 0.01 -0.00 13 1 0.03 0.03 0.02 0.00 0.00 -0.00 0.02 0.01 -0.01 14 6 -0.06 -0.10 0.03 0.00 0.00 -0.00 0.00 0.02 -0.01 15 8 -0.08 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 8 0.15 -0.03 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.00 17 6 -0.05 0.16 -0.06 0.00 -0.00 0.00 0.01 -0.02 0.01 18 1 -0.16 0.26 -0.10 0.00 -0.00 0.00 0.01 -0.02 0.01 19 1 -0.07 0.03 -0.01 0.00 -0.00 0.00 0.01 -0.01 0.00 20 1 -0.07 0.02 -0.01 0.00 -0.00 0.00 0.01 -0.01 0.00 21 1 0.32 -0.06 0.16 0.00 0.01 -0.01 0.00 0.02 -0.02 22 6 0.02 0.08 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.02 -0.04 0.04 -0.02 0.06 -0.03 -0.01 0.03 -0.01 24 6 -0.07 -0.02 -0.00 0.02 -0.07 0.04 0.01 -0.04 0.02 25 6 -0.01 0.03 -0.02 -0.00 0.01 -0.00 -0.01 0.02 -0.01 26 6 0.02 -0.03 -0.04 -0.02 0.06 -0.03 -0.01 0.02 -0.01 27 6 0.03 -0.04 -0.00 0.02 -0.07 0.04 0.01 -0.03 0.02 28 1 -0.02 0.14 -0.12 -0.11 0.39 -0.20 -0.05 0.20 -0.10 29 1 -0.03 0.06 -0.10 0.09 -0.35 0.18 0.03 -0.09 0.05 30 1 0.08 -0.22 0.08 0.02 -0.06 0.04 0.03 -0.12 0.06 31 1 -0.08 -0.05 -0.05 -0.10 0.40 -0.21 -0.06 0.24 -0.13 32 1 -0.09 0.22 -0.09 0.08 -0.34 0.18 0.04 -0.19 0.10 33 1 -0.03 0.12 -0.19 0.01 0.00 0.02 0.02 -0.04 0.00 34 1 -0.08 -0.03 -0.19 0.01 0.00 -0.01 0.04 0.04 -0.01 35 1 -0.24 0.01 0.07 -0.01 0.01 0.00 -0.02 -0.00 0.01 36 6 -0.04 0.03 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 37 6 -0.01 -0.02 -0.01 0.01 -0.03 0.03 -0.02 0.05 -0.06 38 6 -0.02 -0.03 -0.04 -0.01 0.03 -0.03 0.01 -0.04 0.04 39 6 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.01 -0.02 0.02 40 6 0.07 0.01 -0.01 0.01 -0.03 0.03 -0.01 0.06 -0.06 41 6 0.03 0.02 0.01 -0.01 0.03 -0.03 0.01 -0.04 0.06 42 1 0.03 0.00 0.03 0.05 -0.15 0.17 -0.08 0.27 -0.29 43 1 0.08 -0.02 -0.07 -0.04 0.16 -0.18 0.09 -0.32 0.36 44 1 -0.03 -0.00 -0.03 0.00 0.00 -0.00 -0.03 0.12 -0.14 45 1 0.03 -0.07 -0.01 0.05 -0.16 0.18 -0.05 0.19 -0.22 46 1 -0.01 -0.03 -0.03 -0.05 0.14 -0.16 0.08 -0.29 0.35 58 59 60 A A A Frequencies -- 979.8998 993.4587 999.2062 Red. masses -- 4.9517 1.2633 1.2610 Frc consts -- 2.8014 0.7346 0.7418 IR Inten -- 19.6521 0.9884 0.2056 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 0.00 -0.01 0.00 0.01 0.01 -0.00 2 6 0.00 -0.08 0.09 -0.01 0.01 -0.00 -0.01 -0.00 0.01 3 6 0.03 0.10 -0.08 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 4 6 -0.03 -0.04 0.04 0.01 -0.01 0.01 0.00 -0.00 0.00 5 6 -0.02 -0.11 0.03 -0.00 0.01 -0.01 -0.00 0.00 -0.00 6 6 0.03 0.20 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 6 0.10 -0.01 -0.18 -0.00 0.00 0.00 0.00 -0.00 0.00 8 8 -0.06 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.14 0.15 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 10 6 -0.17 -0.15 0.15 0.00 0.00 -0.00 0.01 0.00 -0.00 11 1 -0.22 -0.20 0.16 0.00 0.00 -0.00 0.01 0.00 -0.00 12 1 -0.11 -0.11 0.04 0.00 0.00 0.00 0.00 0.00 -0.00 13 1 -0.12 -0.10 0.04 0.00 0.00 0.00 0.00 0.00 -0.00 14 6 -0.02 -0.13 0.07 0.00 0.01 -0.00 0.00 0.00 -0.00 15 8 -0.02 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 16 8 0.11 -0.07 0.02 -0.01 0.01 -0.00 -0.00 0.00 -0.00 17 6 -0.07 0.15 -0.06 0.01 -0.01 0.01 0.00 -0.01 0.00 18 1 -0.08 0.17 -0.06 0.01 -0.02 0.01 0.00 -0.01 0.00 19 1 -0.07 0.09 -0.04 0.01 -0.01 0.00 0.00 -0.00 0.00 20 1 -0.06 0.09 -0.03 0.01 -0.01 0.00 0.00 -0.00 0.00 21 1 -0.02 -0.11 0.10 0.00 -0.02 0.01 0.00 -0.01 0.01 22 6 -0.02 0.01 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 23 6 0.00 0.01 -0.01 -0.00 0.02 -0.02 0.00 0.00 -0.01 24 6 0.03 -0.03 0.02 0.01 -0.06 0.03 -0.00 -0.01 0.01 25 6 -0.01 0.02 -0.02 -0.01 0.07 -0.03 0.00 0.03 -0.00 26 6 -0.01 0.00 0.00 0.02 -0.07 0.03 0.01 -0.03 0.01 27 6 0.02 -0.02 0.01 -0.02 0.04 -0.02 -0.02 0.02 -0.01 28 1 -0.03 0.14 -0.07 0.07 -0.28 0.15 0.04 -0.17 0.09 29 1 -0.01 0.01 -0.00 -0.12 0.43 -0.23 -0.04 0.18 -0.09 30 1 0.02 -0.16 0.09 0.12 -0.42 0.23 0.04 -0.12 0.07 31 1 -0.03 0.22 -0.09 -0.10 0.38 -0.19 -0.03 0.10 -0.05 32 1 0.02 -0.10 0.05 0.05 -0.20 0.10 0.02 -0.05 0.02 33 1 -0.09 0.21 -0.07 0.00 -0.00 -0.00 -0.02 0.06 0.06 34 1 -0.18 -0.25 0.01 -0.02 -0.00 -0.01 -0.02 -0.05 -0.04 35 1 0.05 -0.06 -0.06 0.01 -0.01 0.00 0.02 0.02 -0.02 36 6 0.00 -0.02 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 37 6 0.00 0.03 -0.02 0.01 0.01 -0.00 0.02 -0.03 0.04 38 6 0.00 -0.00 0.02 0.00 -0.02 0.02 -0.01 0.06 -0.06 39 6 -0.00 -0.01 0.01 -0.01 0.03 -0.02 0.01 -0.04 0.06 40 6 -0.01 0.02 -0.03 0.01 -0.02 0.02 -0.01 0.04 -0.04 41 6 0.00 -0.01 0.02 -0.00 0.01 -0.01 0.00 -0.02 0.01 42 1 -0.03 0.09 -0.10 0.02 -0.08 0.08 -0.04 0.12 -0.15 43 1 0.04 -0.14 0.15 -0.04 0.14 -0.15 0.06 -0.25 0.28 44 1 -0.03 0.07 -0.09 0.03 -0.14 0.16 -0.09 0.31 -0.34 45 1 -0.03 0.06 -0.05 -0.03 0.11 -0.12 0.10 -0.34 0.39 46 1 0.05 -0.12 0.16 0.02 -0.03 0.04 -0.07 0.25 -0.30 61 62 63 A A A Frequencies -- 1003.1545 1017.1952 1019.4356 Red. masses -- 1.2585 5.0309 5.9001 Frc consts -- 0.7462 3.0670 3.6127 IR Inten -- 0.0699 1.9919 1.4101 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.00 0.14 0.06 -0.02 -0.01 -0.02 0.01 2 6 -0.02 0.05 0.07 -0.04 -0.07 -0.02 0.00 0.01 0.00 3 6 -0.02 -0.06 -0.08 -0.06 0.02 0.04 0.01 0.01 -0.00 4 6 0.02 -0.01 0.01 0.09 -0.02 0.00 -0.02 -0.01 -0.00 5 6 -0.02 0.01 -0.00 -0.08 -0.00 0.01 0.01 0.01 -0.00 6 6 -0.02 0.00 -0.00 -0.09 0.04 -0.03 0.01 -0.00 0.00 7 6 0.00 -0.01 0.01 0.04 -0.05 0.03 -0.00 0.01 -0.01 8 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.00 -0.00 0.00 9 8 -0.01 -0.01 0.00 -0.04 -0.02 0.01 0.01 0.01 -0.01 10 6 0.01 0.01 -0.01 0.03 0.03 -0.02 -0.01 -0.01 0.01 11 1 0.01 0.01 -0.01 0.03 0.02 -0.02 -0.01 -0.00 0.01 12 1 0.01 0.01 -0.00 0.02 0.02 -0.01 -0.01 -0.01 0.01 13 1 0.01 0.01 -0.00 0.02 0.02 -0.01 -0.01 -0.01 0.01 14 6 0.01 0.01 -0.00 0.01 -0.01 0.00 0.00 0.01 -0.01 15 8 0.01 -0.00 0.00 0.03 -0.00 0.00 -0.00 -0.00 0.00 16 8 -0.01 0.01 -0.00 0.00 -0.02 0.01 -0.01 0.02 -0.01 17 6 0.00 -0.01 0.01 -0.02 0.02 -0.01 0.01 -0.02 0.01 18 1 0.01 -0.02 0.01 0.02 -0.02 0.01 0.01 -0.02 0.01 19 1 0.01 -0.00 0.00 -0.00 0.04 -0.02 0.01 -0.02 0.01 20 1 0.01 -0.00 0.00 -0.00 0.04 -0.01 0.01 -0.02 0.00 21 1 0.05 -0.06 0.08 0.12 -0.03 0.05 0.01 -0.01 0.03 22 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 -0.02 23 6 -0.00 0.00 0.00 -0.09 0.06 0.16 -0.15 0.11 0.26 24 6 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.07 -0.00 -0.02 25 6 -0.00 -0.01 -0.00 -0.09 -0.08 -0.12 -0.17 -0.14 -0.20 26 6 -0.00 0.00 -0.00 -0.01 0.01 0.01 -0.03 0.01 0.06 27 6 0.01 -0.00 -0.00 0.18 0.02 -0.04 0.31 0.06 -0.08 28 1 0.00 0.03 -0.02 0.16 0.05 -0.10 0.35 -0.10 -0.07 29 1 0.00 -0.03 0.01 -0.01 -0.02 0.01 -0.09 0.07 -0.01 30 1 -0.01 0.02 -0.01 -0.08 -0.09 -0.13 -0.16 -0.20 -0.18 31 1 0.00 -0.02 0.01 -0.02 -0.01 -0.04 0.04 0.04 -0.08 32 1 -0.01 0.02 -0.00 -0.10 0.04 0.17 -0.19 0.04 0.28 33 1 -0.06 0.45 0.54 -0.23 -0.01 -0.20 0.05 -0.02 0.01 34 1 -0.06 -0.42 -0.51 -0.18 0.05 0.24 0.00 -0.01 -0.03 35 1 0.06 0.06 -0.06 0.19 0.17 -0.15 -0.04 -0.04 0.04 36 6 0.01 -0.00 -0.00 0.03 -0.02 0.00 0.01 -0.00 -0.02 37 6 0.00 0.01 -0.01 0.23 0.08 -0.00 -0.20 -0.08 0.01 38 6 0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.01 0.04 0.01 39 6 -0.00 0.01 -0.00 -0.15 0.12 0.15 0.13 -0.10 -0.11 40 6 -0.01 -0.00 0.01 -0.02 0.01 0.01 -0.03 -0.01 -0.01 41 6 -0.00 -0.00 -0.01 -0.09 -0.20 -0.16 0.07 0.16 0.12 42 1 0.00 -0.02 0.01 -0.10 -0.21 -0.16 0.09 0.16 0.12 43 1 -0.02 0.03 -0.02 -0.05 0.03 0.06 -0.01 -0.04 -0.02 44 1 0.01 -0.02 0.04 -0.12 0.16 0.16 0.11 -0.09 -0.15 45 1 -0.01 0.05 -0.05 -0.00 0.01 -0.00 0.04 -0.03 0.07 46 1 0.02 -0.03 0.06 0.24 0.08 0.07 -0.22 -0.00 -0.14 64 65 66 A A A Frequencies -- 1021.7971 1027.5164 1059.5626 Red. masses -- 4.1805 3.5273 2.2783 Frc consts -- 2.5716 2.1942 1.5070 IR Inten -- 0.4842 19.2163 3.7187 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.07 -0.03 0.02 0.13 -0.08 0.00 0.01 -0.00 2 6 -0.07 -0.08 -0.03 0.06 -0.11 0.05 -0.01 -0.00 -0.00 3 6 -0.09 0.03 0.04 -0.03 -0.12 -0.00 -0.00 0.02 -0.00 4 6 0.15 -0.05 0.02 -0.10 0.19 -0.09 0.03 -0.01 0.04 5 6 -0.13 0.00 0.00 0.06 -0.03 0.04 0.00 -0.00 -0.00 6 6 -0.13 0.07 -0.04 0.04 -0.00 0.03 0.00 0.01 -0.01 7 6 0.06 -0.07 0.03 -0.01 -0.03 0.04 -0.00 -0.01 0.01 8 8 0.00 0.03 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 9 8 -0.04 -0.02 0.01 -0.06 -0.05 0.04 -0.01 -0.01 0.01 10 6 0.03 0.03 -0.02 0.07 0.07 -0.05 0.01 0.01 -0.01 11 1 0.04 0.03 -0.02 0.02 0.01 -0.03 -0.00 -0.00 -0.00 12 1 0.02 0.02 -0.01 0.05 0.06 -0.05 0.01 0.01 -0.01 13 1 0.02 0.01 -0.00 0.06 0.04 -0.05 0.01 0.01 -0.01 14 6 0.02 -0.02 0.00 -0.02 -0.09 0.03 -0.00 -0.00 0.00 15 8 0.05 -0.01 0.00 -0.04 0.02 -0.00 0.00 0.00 -0.00 16 8 -0.00 -0.02 0.01 0.09 -0.11 0.04 -0.00 0.01 -0.00 17 6 -0.02 0.02 -0.01 -0.07 0.15 -0.06 0.00 -0.01 0.00 18 1 0.04 -0.04 0.02 -0.07 0.14 -0.06 -0.00 -0.00 0.00 19 1 -0.00 0.06 -0.03 -0.06 0.07 -0.03 0.00 -0.00 0.00 20 1 -0.00 0.07 -0.02 -0.06 0.07 -0.02 0.00 -0.00 -0.00 21 1 0.16 -0.13 0.10 -0.13 0.43 -0.33 0.06 -0.04 0.10 22 6 0.04 0.05 0.03 -0.00 -0.07 0.01 -0.02 -0.01 -0.02 23 6 0.03 -0.02 -0.04 -0.01 0.02 -0.01 -0.07 -0.03 -0.01 24 6 -0.08 -0.01 0.01 0.03 0.00 -0.00 0.17 -0.01 -0.09 25 6 0.04 0.03 0.04 -0.00 -0.00 -0.00 0.08 0.08 0.11 26 6 0.03 -0.01 -0.05 -0.01 0.00 0.03 -0.13 0.03 0.13 27 6 -0.07 -0.02 0.02 -0.00 0.03 -0.01 0.01 -0.04 -0.07 28 1 -0.08 0.04 0.00 0.04 -0.14 0.07 -0.02 -0.18 -0.36 29 1 0.06 -0.02 -0.03 -0.03 0.05 0.00 -0.49 -0.12 0.02 30 1 0.06 0.03 0.00 -0.00 -0.01 0.01 0.09 0.09 0.12 31 1 -0.07 -0.03 0.02 0.02 0.03 -0.03 0.14 -0.19 -0.43 32 1 0.05 0.03 -0.05 0.01 -0.11 0.06 -0.37 -0.14 -0.11 33 1 -0.35 0.05 -0.24 -0.15 0.12 0.18 -0.04 0.02 -0.05 34 1 -0.32 -0.01 0.26 0.31 0.05 0.08 -0.06 -0.01 0.03 35 1 0.24 0.24 -0.18 0.02 0.33 -0.22 0.00 0.01 -0.01 36 6 0.08 -0.05 -0.03 0.02 -0.02 0.03 0.00 -0.00 -0.00 37 6 -0.16 -0.04 -0.02 -0.04 -0.00 -0.01 -0.00 -0.01 -0.01 38 6 0.04 0.07 0.06 0.00 -0.00 -0.00 0.01 0.01 0.01 39 6 0.09 -0.05 -0.07 0.02 -0.00 -0.01 -0.01 0.01 0.01 40 6 -0.14 -0.04 0.00 -0.02 -0.01 0.01 -0.02 -0.01 -0.00 41 6 0.05 0.10 0.06 0.00 0.02 -0.01 0.01 0.00 -0.00 42 1 0.12 0.05 0.08 0.05 -0.06 0.07 0.04 -0.00 -0.01 43 1 -0.14 -0.02 0.01 -0.03 0.03 -0.00 -0.01 -0.04 -0.03 44 1 0.15 -0.01 -0.04 0.05 0.02 0.01 -0.01 0.01 0.01 45 1 0.10 0.08 0.01 0.03 0.00 -0.02 0.06 0.01 -0.01 46 1 -0.14 -0.10 0.04 -0.02 -0.05 0.05 0.00 -0.03 -0.02 67 68 69 A A A Frequencies -- 1060.9259 1086.0963 1097.5884 Red. masses -- 2.2103 4.2221 4.0385 Frc consts -- 1.4658 2.9344 2.8665 IR Inten -- 3.1532 20.9461 62.9434 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.03 -0.04 0.08 -0.07 -0.02 0.13 -0.11 2 6 -0.01 -0.02 0.00 -0.01 -0.12 0.07 0.01 -0.07 0.02 3 6 -0.02 0.01 0.00 0.02 0.13 -0.06 -0.03 0.00 -0.02 4 6 0.01 -0.01 0.01 -0.09 -0.12 0.08 0.03 0.05 -0.02 5 6 -0.01 -0.00 -0.00 0.13 -0.09 0.02 0.01 -0.18 0.09 6 6 -0.01 0.02 -0.01 0.15 0.12 -0.06 -0.01 -0.14 0.17 7 6 0.01 -0.01 0.00 -0.01 -0.02 -0.03 0.01 0.02 0.00 8 8 -0.00 0.00 -0.00 -0.04 -0.04 -0.03 0.02 0.02 0.02 9 8 -0.01 -0.01 0.01 -0.11 -0.09 0.13 0.09 0.07 -0.10 10 6 0.01 0.01 -0.01 0.12 0.11 -0.04 -0.09 -0.09 0.04 11 1 -0.00 -0.00 -0.00 -0.12 -0.11 0.03 0.07 0.07 -0.02 12 1 0.01 0.01 -0.01 0.06 0.10 -0.12 -0.06 -0.08 0.09 13 1 0.01 0.01 -0.01 0.12 0.05 -0.11 -0.10 -0.05 0.09 14 6 0.00 0.00 -0.00 -0.03 -0.02 0.01 -0.02 0.02 -0.02 15 8 0.00 -0.00 0.00 -0.04 0.01 -0.00 -0.04 0.00 0.00 16 8 -0.00 0.00 -0.00 -0.03 0.12 -0.05 -0.05 0.17 -0.07 17 6 0.00 -0.00 0.00 0.08 -0.09 0.03 0.11 -0.13 0.05 18 1 0.00 -0.01 0.00 -0.08 0.08 -0.03 -0.08 0.06 -0.03 19 1 0.00 0.00 -0.00 0.02 -0.09 0.07 0.04 -0.14 0.09 20 1 0.00 0.00 -0.00 0.02 -0.12 0.02 0.04 -0.16 0.03 21 1 0.02 -0.03 0.03 -0.03 -0.26 0.27 0.06 0.19 -0.10 22 6 0.00 0.00 0.00 -0.06 0.00 -0.02 0.02 -0.00 0.01 23 6 -0.01 -0.00 0.00 0.02 -0.03 -0.04 -0.00 0.01 0.01 24 6 0.01 -0.00 -0.01 0.03 0.02 0.02 -0.02 -0.01 -0.01 25 6 0.01 0.01 0.01 -0.05 -0.01 0.00 0.02 0.00 0.00 26 6 -0.01 0.00 0.01 0.02 -0.01 -0.03 -0.01 0.00 0.01 27 6 0.00 -0.00 -0.01 0.03 0.01 0.03 -0.02 -0.01 -0.01 28 1 -0.00 -0.02 -0.04 0.04 0.16 0.19 -0.02 -0.07 -0.09 29 1 -0.04 -0.01 0.00 0.04 -0.01 -0.03 -0.00 0.00 0.01 30 1 0.01 0.01 0.01 -0.19 0.01 0.11 0.08 -0.00 -0.05 31 1 0.01 -0.02 -0.04 0.06 0.12 0.21 -0.03 -0.04 -0.07 32 1 -0.03 -0.01 -0.01 -0.01 0.00 -0.08 0.02 0.00 0.03 33 1 -0.06 0.01 -0.04 -0.09 0.13 -0.19 -0.31 0.18 -0.09 34 1 -0.08 -0.02 0.05 -0.23 -0.17 0.17 0.13 0.04 0.07 35 1 0.08 0.03 -0.07 -0.05 0.22 -0.17 -0.02 0.44 -0.32 36 6 -0.01 0.01 0.02 -0.02 0.01 0.04 0.02 -0.01 0.04 37 6 0.00 0.06 0.05 -0.01 -0.01 -0.01 -0.04 0.01 0.00 38 6 -0.12 -0.12 -0.08 0.01 -0.00 -0.00 -0.00 -0.02 -0.02 39 6 0.10 -0.07 -0.09 -0.01 0.01 0.01 0.02 0.02 0.01 40 6 0.14 0.09 0.05 0.00 -0.01 -0.01 -0.03 -0.00 0.00 41 6 -0.08 -0.01 0.01 0.01 0.01 -0.00 0.00 -0.02 -0.03 42 1 -0.36 0.03 0.12 0.07 -0.02 -0.00 0.13 -0.08 -0.04 43 1 0.07 0.38 0.32 0.01 -0.05 -0.06 -0.04 0.06 0.07 44 1 0.13 -0.06 -0.09 -0.01 0.01 0.01 0.14 0.11 0.06 45 1 -0.47 -0.08 0.06 0.07 -0.01 -0.03 0.07 -0.04 -0.05 46 1 -0.07 0.32 0.28 0.01 -0.08 -0.03 -0.05 0.04 0.12 70 71 72 A A A Frequencies -- 1114.1424 1115.1668 1172.7245 Red. masses -- 1.6497 1.6588 2.6018 Frc consts -- 1.2065 1.2154 2.1082 IR Inten -- 6.5210 12.2369 42.7629 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.00 -0.02 -0.03 -0.00 0.01 -0.07 0.06 2 6 -0.00 0.02 -0.00 0.00 0.01 0.01 0.03 0.04 0.00 3 6 0.00 0.00 0.01 0.02 0.01 -0.01 0.02 -0.04 -0.01 4 6 0.01 -0.01 -0.02 -0.03 -0.01 0.03 0.05 0.08 -0.05 5 6 0.00 0.03 -0.01 0.02 0.00 -0.02 -0.09 -0.13 0.10 6 6 -0.01 -0.01 0.01 0.02 0.04 -0.02 -0.08 0.11 -0.11 7 6 -0.01 0.00 0.01 -0.00 0.00 -0.01 0.06 -0.02 -0.05 8 8 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.01 0.00 0.00 9 8 0.01 0.01 -0.01 -0.02 -0.02 0.03 -0.05 -0.01 0.04 10 6 -0.01 -0.01 0.00 0.02 0.02 -0.00 0.06 0.01 0.01 11 1 0.01 0.01 -0.00 -0.03 -0.03 0.01 -0.14 -0.04 0.04 12 1 -0.00 -0.01 0.01 0.01 0.02 -0.03 -0.14 -0.04 0.01 13 1 -0.01 -0.00 0.01 0.03 0.01 -0.03 0.12 0.13 -0.11 14 6 0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.01 -0.09 0.04 15 8 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 16 8 0.01 -0.03 0.01 0.00 -0.00 -0.00 -0.02 0.11 -0.04 17 6 -0.02 0.02 -0.01 -0.00 0.00 -0.00 0.06 -0.06 0.00 18 1 0.02 -0.02 0.01 -0.00 0.01 -0.00 -0.10 0.14 -0.01 19 1 -0.00 0.02 -0.01 -0.00 0.00 -0.00 -0.05 0.03 0.05 20 1 -0.01 0.02 -0.00 -0.00 0.00 -0.00 0.05 -0.14 0.04 21 1 0.06 -0.01 0.04 -0.09 -0.07 0.01 0.01 0.47 -0.40 22 6 -0.03 -0.00 0.02 0.04 0.00 -0.03 0.03 0.01 0.03 23 6 -0.01 -0.04 -0.06 0.02 0.04 0.07 -0.01 -0.00 -0.01 24 6 0.05 0.02 0.00 -0.06 -0.02 0.00 -0.01 -0.00 -0.00 25 6 -0.05 0.00 0.03 0.05 -0.01 -0.04 -0.00 0.00 0.01 26 6 0.01 -0.02 -0.04 -0.01 0.02 0.05 -0.00 -0.01 -0.02 27 6 0.06 0.03 0.03 -0.07 -0.04 -0.03 0.01 0.01 0.01 28 1 0.09 0.14 0.25 -0.10 -0.18 -0.30 0.02 0.01 0.06 29 1 -0.12 -0.07 -0.09 0.15 0.10 0.11 -0.07 -0.04 -0.04 30 1 -0.29 0.03 0.22 0.34 -0.04 -0.26 -0.04 0.01 0.04 31 1 0.07 0.09 0.15 -0.08 -0.10 -0.16 -0.01 -0.02 -0.02 32 1 -0.22 -0.12 -0.14 0.27 0.16 0.16 -0.11 -0.05 -0.03 33 1 0.03 -0.04 -0.01 0.09 -0.03 0.01 0.06 -0.03 0.05 34 1 0.02 0.01 -0.05 -0.04 -0.03 -0.00 0.13 0.06 -0.05 35 1 -0.09 -0.03 0.07 -0.08 -0.07 0.08 -0.02 -0.41 0.31 36 6 0.04 0.02 0.00 0.03 0.02 0.01 0.01 -0.00 -0.02 37 6 -0.08 0.02 0.04 -0.06 0.01 0.03 -0.00 0.00 0.01 38 6 -0.01 -0.04 -0.04 -0.00 -0.03 -0.03 0.00 0.00 0.00 39 6 0.05 0.04 0.02 0.04 0.03 0.02 0.00 0.00 -0.00 40 6 -0.07 -0.01 0.01 -0.05 -0.01 0.01 -0.01 -0.00 0.00 41 6 0.03 -0.06 -0.06 0.03 -0.05 -0.05 0.01 -0.01 -0.00 42 1 0.28 -0.09 -0.17 0.24 -0.07 -0.14 -0.01 0.01 -0.01 43 1 -0.11 0.13 0.15 -0.09 0.09 0.10 -0.01 0.01 0.01 44 1 0.33 0.26 0.15 0.26 0.21 0.12 0.02 0.01 0.01 45 1 0.16 -0.07 -0.10 0.16 -0.06 -0.09 0.01 0.00 -0.00 46 1 -0.15 0.25 0.23 -0.12 0.20 0.19 -0.02 0.06 0.02 73 74 75 A A A Frequencies -- 1181.9630 1183.8187 1192.3520 Red. masses -- 1.2979 1.2777 1.1029 Frc consts -- 1.0683 1.0550 0.9238 IR Inten -- 0.5416 0.6145 0.1587 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.00 2 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 0.01 0.01 -0.01 -0.00 -0.01 0.00 0.01 0.00 0.01 5 6 -0.01 -0.02 0.01 0.01 0.01 -0.01 -0.00 -0.00 -0.00 6 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.00 -0.00 0.00 7 6 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 8 0.04 -0.05 0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 10 6 -0.09 0.10 -0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 11 1 0.17 -0.22 0.04 -0.01 0.03 -0.01 0.00 0.00 -0.00 12 1 0.56 0.29 -0.25 -0.05 -0.03 0.03 -0.00 -0.00 0.00 13 1 -0.32 -0.51 0.24 0.03 0.05 -0.02 -0.00 0.00 0.00 14 6 -0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 15 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 16 8 -0.00 0.02 0.00 0.00 0.02 0.06 0.00 -0.00 0.00 17 6 0.01 -0.01 -0.01 -0.01 -0.05 -0.13 -0.00 -0.00 -0.00 18 1 -0.01 0.02 0.02 0.02 0.08 0.27 0.00 -0.00 0.00 19 1 -0.04 0.06 0.00 -0.34 0.58 -0.05 -0.00 0.00 -0.00 20 1 0.04 -0.06 0.04 0.35 -0.43 0.35 0.00 -0.00 0.00 21 1 -0.00 0.05 -0.05 0.00 -0.04 0.04 0.00 0.01 0.00 22 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 23 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 24 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.02 0.04 25 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.05 -0.01 -0.04 26 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 -0.01 -0.01 27 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 28 1 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.01 0.09 0.16 29 1 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.42 -0.18 -0.13 30 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.53 -0.06 -0.40 31 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.05 0.24 0.44 32 1 -0.02 -0.01 -0.00 0.01 0.00 0.00 -0.14 -0.06 -0.04 33 1 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 34 1 0.02 0.01 -0.01 -0.01 -0.00 0.00 -0.01 0.00 0.01 35 1 0.00 -0.05 0.04 0.00 0.03 -0.03 -0.00 0.00 -0.00 36 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 38 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 39 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 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 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 43 1 -0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.04 -0.04 44 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.06 0.05 0.03 45 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.06 0.01 0.02 46 1 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.01 -0.02 -0.02 76 77 78 A A A Frequencies -- 1193.0443 1202.8468 1210.7261 Red. masses -- 1.1118 2.0592 2.6270 Frc consts -- 0.9324 1.7554 2.2688 IR Inten -- 0.0547 2.0968 3.6885 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.04 -0.04 -0.05 -0.07 0.06 0.05 2 6 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.02 3 6 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 0.02 -0.00 4 6 -0.00 -0.00 -0.00 -0.04 -0.04 -0.06 -0.08 -0.05 -0.07 5 6 -0.00 -0.00 0.00 0.01 0.01 0.00 0.02 0.02 -0.02 6 6 -0.00 0.00 0.00 -0.00 0.01 0.01 0.04 -0.03 0.01 7 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 8 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 9 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 10 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.03 11 1 0.00 -0.00 0.00 -0.02 -0.02 0.01 -0.11 -0.09 0.06 12 1 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.03 -0.08 13 1 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.05 0.01 -0.08 14 6 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.01 0.01 15 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 16 8 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 0.01 -0.00 18 1 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.03 0.04 -0.02 19 1 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 -0.02 0.02 20 1 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.01 -0.02 0.00 21 1 -0.00 0.01 -0.02 -0.14 0.06 -0.26 -0.24 -0.32 -0.02 22 6 0.01 0.01 0.01 0.12 0.10 0.13 0.13 0.11 0.14 23 6 0.00 0.00 0.00 -0.01 0.01 0.02 -0.01 0.01 0.02 24 6 -0.00 -0.00 -0.01 -0.05 -0.02 -0.01 -0.06 -0.01 0.00 25 6 -0.01 0.00 0.01 0.01 0.01 0.01 0.01 0.01 0.01 26 6 0.00 0.00 -0.00 -0.00 -0.03 -0.06 0.01 -0.03 -0.06 27 6 0.00 0.00 0.00 0.02 0.02 0.02 0.02 0.01 0.02 28 1 -0.00 -0.01 -0.02 0.01 -0.06 -0.12 0.00 -0.12 -0.23 29 1 0.04 0.01 0.01 -0.18 -0.11 -0.12 -0.11 -0.08 -0.10 30 1 -0.07 0.01 0.05 0.01 0.01 0.00 0.02 0.00 -0.00 31 1 -0.01 -0.04 -0.07 -0.07 -0.10 -0.14 -0.07 -0.06 -0.07 32 1 0.01 0.01 0.01 -0.26 -0.09 -0.05 -0.35 -0.13 -0.07 33 1 0.03 -0.02 0.01 0.35 -0.18 0.16 -0.12 0.09 -0.06 34 1 -0.03 -0.01 0.01 -0.41 -0.14 0.13 0.22 0.03 -0.09 35 1 0.01 0.01 -0.02 0.08 0.19 -0.24 -0.23 0.07 0.18 36 6 -0.02 0.01 0.01 -0.10 0.08 0.09 0.15 -0.09 -0.12 37 6 -0.00 -0.01 -0.00 -0.02 0.01 0.01 0.03 -0.02 -0.02 38 6 -0.04 0.00 0.01 0.01 -0.04 -0.04 -0.01 0.05 0.05 39 6 0.05 0.04 0.02 -0.01 0.00 0.01 0.01 -0.00 -0.01 40 6 0.02 -0.03 -0.03 0.04 0.01 -0.01 -0.06 -0.01 0.01 41 6 -0.01 -0.00 0.00 0.00 0.01 0.01 -0.01 -0.02 -0.02 42 1 -0.12 0.02 0.04 0.24 -0.01 -0.08 -0.33 0.01 0.11 43 1 0.11 -0.35 -0.34 0.05 -0.02 -0.03 -0.08 0.07 0.08 44 1 0.49 0.39 0.22 -0.07 -0.04 -0.02 0.02 0.00 -0.00 45 1 -0.44 0.06 0.16 0.18 -0.07 -0.10 -0.18 0.08 0.12 46 1 0.03 -0.14 -0.13 0.01 -0.11 -0.09 -0.01 0.13 0.12 79 80 81 A A A Frequencies -- 1214.8676 1217.2984 1218.8168 Red. masses -- 1.1756 1.1543 1.3418 Frc consts -- 1.0223 1.0078 1.1744 IR Inten -- 2.8666 2.3330 0.7339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.01 0.00 -0.01 0.03 -0.01 -0.02 2 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 0.00 0.00 3 6 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.00 0.01 4 6 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.01 5 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 -0.00 7 6 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.02 -0.02 8 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.01 9 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.02 -0.03 10 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.06 11 1 -0.00 -0.00 0.00 -0.02 -0.02 0.01 -0.21 -0.18 0.12 12 1 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.02 0.06 -0.17 13 1 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.09 0.01 -0.17 14 6 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.02 -0.01 15 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.00 16 8 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.05 0.02 -0.01 17 6 0.01 0.00 -0.00 -0.01 -0.01 0.00 -0.06 -0.04 0.02 18 1 -0.02 0.02 -0.01 0.04 -0.05 0.02 0.19 -0.28 0.11 19 1 -0.00 -0.01 0.01 0.01 0.03 -0.02 0.06 0.17 -0.13 20 1 -0.00 -0.02 0.00 0.01 0.04 -0.00 0.05 0.22 -0.03 21 1 0.01 0.04 -0.02 -0.01 -0.03 0.02 -0.04 -0.17 0.10 22 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.02 0.01 0.02 23 6 0.04 0.02 0.01 0.03 0.01 0.01 0.00 0.00 0.00 24 6 -0.00 -0.02 -0.03 -0.01 -0.01 -0.03 -0.01 -0.00 -0.00 25 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 26 6 -0.04 -0.01 -0.01 -0.03 -0.01 -0.01 -0.00 -0.01 -0.01 27 6 0.00 0.02 0.04 0.00 0.02 0.03 0.00 0.00 0.01 28 1 0.04 0.19 0.35 0.03 0.14 0.26 0.00 0.01 0.01 29 1 -0.34 -0.15 -0.11 -0.28 -0.12 -0.09 -0.06 -0.03 -0.03 30 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 31 1 -0.03 -0.19 -0.34 -0.03 -0.14 -0.26 -0.01 -0.03 -0.04 32 1 0.36 0.15 0.12 0.26 0.11 0.08 -0.00 -0.00 0.01 33 1 0.09 -0.04 0.04 -0.06 0.03 -0.03 -0.35 0.17 -0.16 34 1 -0.08 -0.03 0.02 0.05 0.01 -0.01 0.37 0.12 -0.11 35 1 -0.07 0.08 0.00 0.02 -0.03 0.01 0.15 -0.24 0.04 36 6 0.03 -0.01 -0.02 -0.01 0.00 0.00 -0.06 0.03 0.05 37 6 0.01 -0.03 -0.03 -0.01 0.03 0.03 -0.01 -0.00 0.00 38 6 -0.03 0.01 0.02 0.04 -0.01 -0.02 -0.01 -0.02 -0.01 39 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 40 6 -0.02 0.02 0.02 0.01 -0.03 -0.03 0.02 0.01 0.01 41 6 0.03 -0.01 -0.02 -0.04 0.01 0.02 0.02 0.01 0.00 42 1 0.20 -0.03 -0.08 -0.35 0.05 0.14 0.25 -0.02 -0.08 43 1 -0.08 0.23 0.22 0.08 -0.28 -0.27 0.01 0.05 0.04 44 1 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 45 1 -0.28 0.05 0.12 0.36 -0.05 -0.14 -0.05 -0.01 0.00 46 1 0.05 -0.19 -0.17 -0.08 0.28 0.26 0.03 -0.13 -0.12 82 83 84 A A A Frequencies -- 1222.1914 1223.2489 1269.7294 Red. masses -- 1.3973 1.5648 1.5621 Frc consts -- 1.2297 1.3795 1.4838 IR Inten -- 10.8935 10.3264 9.7636 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.02 0.02 -0.01 -0.01 0.07 -0.05 -0.03 2 6 0.02 -0.00 0.01 -0.00 0.01 -0.01 -0.00 0.02 0.02 3 6 -0.02 0.01 0.01 -0.01 -0.00 0.01 -0.01 0.00 0.03 4 6 -0.03 -0.01 -0.02 0.01 0.00 0.00 -0.07 -0.01 -0.09 5 6 -0.01 0.01 -0.01 -0.01 0.02 -0.02 -0.00 0.01 0.02 6 6 0.01 0.01 -0.03 -0.01 -0.02 0.01 -0.01 0.02 0.01 7 6 -0.01 -0.02 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 8 8 -0.01 -0.01 -0.02 0.01 0.01 0.02 -0.00 -0.00 -0.00 9 8 0.01 0.02 0.06 -0.02 -0.02 -0.07 0.00 0.00 -0.00 10 6 -0.02 -0.02 -0.08 0.02 0.03 0.10 -0.00 0.00 -0.00 11 1 0.29 0.25 -0.16 -0.32 -0.28 0.19 0.01 0.00 -0.00 12 1 -0.03 -0.09 0.24 0.04 0.10 -0.28 0.01 0.00 0.00 13 1 -0.13 -0.01 0.24 0.15 0.02 -0.28 -0.01 -0.01 0.01 14 6 0.01 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.03 0.01 15 8 0.02 0.00 -0.00 0.03 0.00 -0.00 -0.00 0.00 0.00 16 8 -0.04 -0.02 0.01 -0.07 -0.05 0.02 0.00 0.01 -0.00 17 6 0.05 0.03 -0.02 0.09 0.06 -0.03 0.00 -0.00 0.00 18 1 -0.15 0.24 -0.09 -0.26 0.41 -0.16 -0.01 0.01 -0.00 19 1 -0.05 -0.15 0.11 -0.09 -0.27 0.20 0.00 0.02 -0.00 20 1 -0.05 -0.19 0.03 -0.08 -0.34 0.06 -0.00 0.02 -0.01 21 1 -0.08 -0.22 0.10 0.03 -0.07 0.09 0.52 0.15 0.43 22 6 0.03 0.02 0.03 -0.01 -0.01 -0.01 -0.06 0.01 0.08 23 6 0.01 0.01 0.01 0.00 0.00 -0.00 0.04 0.01 -0.01 24 6 -0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.03 25 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 26 6 -0.00 -0.01 -0.02 -0.00 0.00 0.00 0.03 0.01 -0.00 27 6 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.02 -0.01 -0.03 28 1 0.01 0.01 0.01 0.00 0.01 0.02 0.00 -0.12 -0.20 29 1 -0.09 -0.05 -0.04 -0.00 0.00 0.00 -0.09 -0.05 -0.04 30 1 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.05 -0.00 -0.03 31 1 -0.02 -0.05 -0.08 0.01 0.00 0.00 0.01 0.04 0.08 32 1 -0.01 -0.00 0.01 0.04 0.01 0.01 0.18 0.05 0.04 33 1 -0.32 0.15 -0.14 -0.06 0.02 -0.02 -0.03 -0.04 -0.05 34 1 0.33 0.10 -0.10 0.05 0.03 -0.02 0.07 -0.01 -0.07 35 1 0.14 -0.27 0.07 0.06 -0.00 -0.05 -0.44 0.19 0.23 36 6 -0.05 0.02 0.04 -0.03 0.01 0.02 0.04 0.07 0.03 37 6 -0.01 0.01 0.01 -0.00 0.01 0.01 -0.01 -0.02 -0.02 38 6 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.02 -0.01 0.00 39 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.01 0.01 40 6 0.02 0.01 0.00 0.01 0.00 -0.00 0.01 -0.02 -0.02 41 6 0.01 0.01 0.00 -0.00 0.00 0.00 -0.03 -0.01 0.00 42 1 0.15 -0.01 -0.05 0.04 0.00 -0.01 -0.14 0.01 0.03 43 1 0.02 -0.00 -0.00 0.02 -0.03 -0.03 -0.01 0.04 0.04 44 1 0.01 0.01 0.01 0.00 0.00 0.00 -0.04 -0.03 -0.01 45 1 0.00 -0.02 -0.02 0.04 -0.01 -0.02 0.08 -0.02 -0.04 46 1 0.01 -0.06 -0.06 -0.00 -0.01 -0.01 0.02 -0.13 -0.13 85 86 87 A A A Frequencies -- 1276.5930 1288.2666 1308.0396 Red. masses -- 1.6642 3.2007 6.5800 Frc consts -- 1.5980 3.1298 6.6331 IR Inten -- 14.3630 145.7995 574.8762 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.07 -0.04 0.10 -0.02 -0.02 0.05 -0.04 2 6 -0.01 -0.01 -0.03 0.01 -0.05 0.05 0.00 0.00 0.01 3 6 -0.00 0.00 0.03 0.02 0.04 -0.04 0.01 0.00 -0.01 4 6 -0.04 0.01 -0.08 -0.06 -0.09 0.00 0.04 -0.01 -0.01 5 6 -0.01 0.03 0.01 0.04 -0.09 0.08 -0.06 -0.15 0.09 6 6 -0.01 -0.03 0.00 0.02 0.08 -0.10 -0.02 -0.10 0.09 7 6 0.02 0.02 -0.05 -0.08 -0.09 0.21 0.14 0.14 -0.36 8 8 -0.00 -0.00 0.01 0.01 0.01 -0.02 -0.02 -0.02 0.04 9 8 -0.01 -0.01 0.03 0.03 0.02 -0.10 -0.05 -0.04 0.18 10 6 0.01 0.01 -0.01 -0.03 -0.02 0.02 0.05 0.04 -0.04 11 1 -0.02 -0.02 0.00 0.07 0.07 -0.02 -0.15 -0.13 0.03 12 1 -0.02 -0.01 0.03 0.09 0.04 -0.11 -0.14 -0.06 0.20 13 1 -0.01 -0.02 0.03 0.06 0.08 -0.12 -0.09 -0.09 0.21 14 6 -0.01 -0.06 0.03 0.02 0.18 -0.08 0.06 0.37 -0.16 15 8 -0.00 0.01 -0.00 -0.01 -0.02 0.01 0.01 -0.05 0.02 16 8 0.01 0.02 -0.01 -0.01 -0.06 0.03 -0.05 -0.15 0.07 17 6 0.01 -0.01 0.00 -0.02 0.02 -0.01 -0.03 0.06 -0.03 18 1 -0.02 0.02 -0.01 0.09 -0.10 0.04 0.14 -0.13 0.05 19 1 0.00 0.03 -0.00 0.01 -0.09 0.01 -0.01 -0.23 0.06 20 1 -0.00 0.03 -0.02 0.01 -0.08 0.06 0.00 -0.20 0.12 21 1 0.39 0.07 0.33 0.24 0.47 -0.11 0.18 0.30 -0.10 22 6 -0.04 0.00 0.06 -0.03 0.02 0.06 -0.03 0.00 0.02 23 6 0.03 0.01 -0.01 0.03 0.00 -0.00 0.01 0.00 -0.00 24 6 -0.00 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 25 6 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 26 6 0.02 0.00 -0.00 0.02 0.00 -0.01 0.02 0.01 0.01 27 6 0.01 -0.01 -0.02 0.01 -0.00 -0.01 0.00 -0.01 -0.02 28 1 0.00 -0.08 -0.14 -0.00 -0.08 -0.16 -0.00 -0.03 -0.06 29 1 -0.08 -0.04 -0.04 -0.08 -0.05 -0.04 0.01 0.01 0.00 30 1 0.03 -0.00 -0.02 0.02 0.00 -0.01 0.01 0.00 -0.01 31 1 0.01 0.03 0.06 -0.00 0.02 0.04 0.01 0.04 0.06 32 1 0.13 0.03 0.03 0.08 0.04 0.01 0.02 0.01 -0.00 33 1 0.15 -0.08 0.10 0.03 0.04 -0.03 -0.00 0.01 -0.02 34 1 -0.04 -0.00 0.00 -0.08 -0.09 0.06 -0.12 -0.06 0.03 35 1 0.56 -0.11 -0.36 0.18 -0.50 0.21 -0.08 -0.11 0.12 36 6 -0.05 -0.08 -0.04 -0.01 -0.04 -0.02 0.03 0.01 0.00 37 6 0.01 0.03 0.02 0.01 0.01 0.00 -0.00 -0.01 -0.01 38 6 0.03 0.01 -0.00 0.01 0.01 0.00 -0.01 0.01 0.01 39 6 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 40 6 -0.01 0.02 0.02 -0.01 0.01 0.01 -0.01 -0.01 -0.00 41 6 0.04 0.01 -0.00 0.02 0.01 -0.00 -0.00 -0.00 -0.00 42 1 0.18 -0.01 -0.04 0.04 -0.01 0.00 -0.03 -0.00 0.01 43 1 0.02 -0.06 -0.06 -0.00 -0.02 -0.01 -0.02 0.05 0.05 44 1 0.04 0.03 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 45 1 -0.12 0.03 0.06 -0.06 0.02 0.03 -0.00 0.00 0.00 46 1 -0.02 0.17 0.16 -0.01 0.06 0.07 0.01 -0.04 -0.03 88 89 90 A A A Frequencies -- 1342.4478 1360.7305 1363.9683 Red. masses -- 1.6792 3.5434 3.5318 Frc consts -- 1.7830 3.8656 3.8713 IR Inten -- 7.4885 14.5027 2.2846 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.14 0.10 0.03 -0.06 0.04 0.04 0.03 -0.05 2 6 0.03 0.02 -0.04 -0.01 0.01 -0.01 -0.00 0.00 0.01 3 6 -0.03 0.02 -0.03 -0.01 0.00 0.03 0.01 -0.01 0.01 4 6 -0.00 -0.09 0.06 -0.05 0.06 -0.07 0.01 0.02 -0.00 5 6 0.02 0.00 0.01 0.01 -0.10 0.05 -0.00 0.00 -0.01 6 6 -0.00 0.06 -0.01 0.00 0.07 -0.03 0.00 -0.02 0.02 7 6 -0.00 -0.00 0.00 -0.01 -0.02 0.02 0.00 0.00 -0.00 8 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 9 8 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 10 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.01 -0.00 0.02 0.02 -0.01 -0.01 -0.00 0.00 12 1 0.00 0.00 0.00 0.02 0.01 -0.01 -0.01 -0.00 0.00 13 1 -0.00 0.00 0.00 0.01 0.01 -0.01 -0.00 -0.01 0.00 14 6 0.01 0.03 -0.02 0.01 0.08 -0.04 -0.00 -0.01 0.01 15 8 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 16 8 -0.00 -0.01 0.01 -0.01 -0.02 0.01 0.00 0.00 -0.00 17 6 -0.00 0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 18 1 0.02 -0.02 0.01 0.05 -0.05 0.02 -0.01 0.01 -0.00 19 1 0.00 -0.02 0.00 0.01 -0.05 0.01 -0.00 0.01 -0.00 20 1 0.00 -0.02 0.01 0.01 -0.05 0.03 -0.00 0.01 -0.01 21 1 -0.04 0.31 -0.30 0.37 -0.10 0.51 -0.13 -0.12 -0.04 22 6 -0.04 0.02 0.03 0.15 -0.03 -0.10 -0.04 0.00 0.03 23 6 0.02 0.01 0.00 -0.13 -0.05 -0.04 0.08 0.04 0.03 24 6 -0.00 -0.01 -0.02 0.01 0.08 0.14 -0.01 -0.03 -0.06 25 6 -0.02 0.00 0.01 0.12 -0.01 -0.08 -0.08 0.01 0.06 26 6 0.03 0.01 0.00 -0.14 -0.06 -0.04 0.06 0.03 0.02 27 6 0.00 -0.01 -0.02 0.01 0.07 0.12 -0.02 -0.05 -0.08 28 1 -0.00 -0.03 -0.08 -0.00 -0.01 -0.01 0.01 0.10 0.19 29 1 -0.06 -0.03 -0.02 0.19 0.09 0.07 0.02 0.01 0.01 30 1 0.01 0.00 -0.01 -0.10 0.01 0.08 0.13 -0.02 -0.10 31 1 0.01 0.03 0.05 -0.02 -0.10 -0.17 -0.01 -0.01 -0.02 32 1 0.05 0.03 0.01 0.03 -0.01 0.01 -0.20 -0.08 -0.05 33 1 -0.23 0.16 -0.08 0.07 -0.07 0.03 0.01 -0.02 -0.01 34 1 0.35 0.18 -0.09 0.11 0.04 -0.05 -0.12 -0.05 0.03 35 1 -0.07 0.58 -0.34 -0.24 0.35 -0.04 -0.34 0.02 0.28 36 6 -0.03 -0.02 -0.03 -0.07 -0.05 -0.04 -0.10 -0.08 -0.04 37 6 0.00 0.01 0.01 -0.01 0.05 0.04 -0.05 0.14 0.13 38 6 0.02 0.00 -0.00 0.08 -0.01 -0.02 0.15 -0.02 -0.06 39 6 -0.01 -0.01 -0.00 -0.05 -0.04 -0.02 -0.15 -0.11 -0.07 40 6 -0.00 0.02 0.02 -0.01 0.06 0.05 -0.03 0.11 0.11 41 6 0.02 -0.00 -0.00 0.07 -0.01 -0.02 0.18 -0.04 -0.08 42 1 0.06 0.01 -0.04 -0.01 0.01 -0.01 -0.38 0.03 0.13 43 1 0.01 -0.05 -0.04 0.02 -0.07 -0.07 -0.00 -0.01 -0.01 44 1 -0.00 0.00 -0.00 0.04 0.03 0.02 0.22 0.18 0.10 45 1 -0.07 0.01 0.03 -0.12 0.02 0.05 -0.01 -0.00 0.00 46 1 -0.02 0.09 0.06 -0.01 0.03 0.01 0.06 -0.28 -0.25 91 92 93 A A A Frequencies -- 1369.4872 1379.2638 1391.1820 Red. masses -- 1.6426 1.3074 1.7568 Frc consts -- 1.8151 1.4653 2.0032 IR Inten -- 13.5657 2.1241 12.8864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 0.03 0.05 0.02 -0.04 0.02 0.04 -0.04 2 6 -0.01 0.00 -0.01 0.01 0.01 0.01 0.02 -0.00 0.01 3 6 -0.00 -0.00 0.02 0.01 -0.02 0.01 0.00 0.02 -0.02 4 6 -0.01 0.06 -0.04 0.02 0.02 -0.00 -0.06 -0.13 0.05 5 6 0.01 -0.07 0.03 -0.00 -0.00 -0.01 -0.00 0.11 -0.03 6 6 0.01 0.05 -0.02 0.00 -0.01 0.01 -0.02 -0.06 0.04 7 6 -0.01 -0.01 0.03 0.00 0.00 -0.00 0.01 0.02 -0.04 8 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 9 8 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 10 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 11 1 0.02 0.02 -0.01 -0.00 -0.00 0.00 -0.03 -0.03 0.01 12 1 0.02 0.01 -0.01 -0.00 -0.00 0.00 -0.03 -0.01 0.02 13 1 0.01 0.01 -0.02 -0.00 -0.00 0.00 -0.01 -0.02 0.03 14 6 0.00 0.04 -0.02 -0.00 -0.01 0.00 -0.00 -0.06 0.02 15 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 16 8 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 18 1 0.03 -0.03 0.01 -0.01 0.01 -0.00 -0.05 0.05 -0.02 19 1 0.00 -0.03 0.00 -0.00 0.01 -0.00 -0.01 0.05 -0.00 20 1 0.01 -0.03 0.02 -0.00 0.01 -0.00 -0.01 0.04 -0.03 21 1 0.08 -0.18 0.25 -0.14 -0.12 -0.05 0.35 0.59 -0.08 22 6 0.03 -0.01 -0.02 -0.03 0.00 0.02 0.06 0.00 -0.04 23 6 0.08 0.04 0.04 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 24 6 -0.01 -0.01 -0.02 0.00 -0.01 -0.02 0.00 0.03 0.05 25 6 -0.08 0.01 0.06 0.00 -0.00 -0.00 -0.01 0.00 0.00 26 6 0.01 0.01 0.01 0.02 0.01 0.01 -0.06 -0.02 -0.02 27 6 -0.02 -0.05 -0.08 0.00 0.00 0.00 0.00 -0.00 -0.01 28 1 0.03 0.22 0.44 -0.01 -0.06 -0.10 0.02 0.12 0.20 29 1 0.22 0.10 0.08 -0.10 -0.04 -0.03 0.23 0.10 0.08 30 1 0.24 -0.03 -0.18 -0.06 0.01 0.05 0.15 -0.02 -0.11 31 1 -0.04 -0.12 -0.22 0.01 0.06 0.10 -0.03 -0.13 -0.23 32 1 -0.44 -0.19 -0.12 0.12 0.05 0.04 -0.22 -0.08 -0.08 33 1 0.08 -0.06 0.04 -0.05 0.01 -0.03 -0.16 0.11 -0.09 34 1 0.04 0.02 -0.02 -0.14 -0.06 0.04 -0.02 -0.03 0.02 35 1 -0.01 0.14 -0.09 -0.35 0.05 0.28 -0.09 -0.13 0.18 36 6 0.00 0.00 -0.01 -0.07 -0.05 -0.03 -0.02 -0.01 -0.00 37 6 0.01 -0.03 -0.03 0.01 -0.02 -0.02 -0.00 -0.00 -0.00 38 6 -0.02 0.01 0.01 0.05 -0.00 -0.01 0.02 -0.00 -0.01 39 6 0.03 0.03 0.01 0.02 0.02 0.01 0.00 0.00 0.00 40 6 0.01 -0.01 -0.01 -0.00 0.04 0.03 -0.00 0.01 0.01 41 6 -0.04 0.01 0.02 -0.03 0.01 0.02 -0.01 0.00 0.00 42 1 0.17 -0.01 -0.06 0.40 -0.05 -0.15 0.10 -0.02 -0.03 43 1 0.02 -0.05 -0.05 0.07 -0.23 -0.22 0.02 -0.07 -0.06 44 1 -0.08 -0.07 -0.04 -0.19 -0.15 -0.08 -0.05 -0.04 -0.02 45 1 -0.07 0.01 0.03 -0.32 0.05 0.13 -0.08 0.01 0.03 46 1 -0.03 0.15 0.13 -0.07 0.30 0.27 -0.02 0.06 0.06 94 95 96 A A A Frequencies -- 1424.5772 1489.3109 1492.2420 Red. masses -- 1.5878 1.2188 1.2139 Frc consts -- 1.8985 1.5928 1.5926 IR Inten -- 0.8256 11.4477 14.2967 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.10 -0.09 0.07 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.08 0.10 -0.08 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 0.04 -0.02 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 -0.02 0.01 -0.01 -0.01 0.01 -0.00 -0.00 -0.02 0.01 6 6 -0.01 -0.02 0.01 -0.00 -0.01 0.01 0.00 0.00 0.00 7 6 0.01 -0.00 -0.01 0.03 0.03 -0.04 0.01 0.01 -0.01 8 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 9 8 -0.00 -0.00 0.00 -0.02 -0.02 0.04 -0.01 -0.01 0.01 10 6 0.00 0.00 -0.00 -0.06 -0.05 0.06 -0.02 -0.01 0.02 11 1 -0.01 -0.01 0.00 0.44 0.41 -0.09 0.15 0.13 -0.03 12 1 -0.01 -0.00 0.01 0.33 0.12 -0.36 0.09 0.03 -0.12 13 1 -0.01 -0.01 0.01 0.18 0.29 -0.39 0.06 0.07 -0.13 14 6 -0.00 -0.00 0.00 0.00 -0.02 0.01 -0.02 0.06 -0.02 15 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 0.00 16 8 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.04 0.02 17 6 0.00 -0.00 0.00 -0.01 0.03 -0.01 0.02 -0.08 0.03 18 1 -0.01 0.01 -0.00 0.14 -0.13 0.04 -0.46 0.42 -0.14 19 1 -0.00 0.00 0.00 -0.01 -0.14 0.04 0.00 0.47 -0.11 20 1 -0.00 0.00 -0.00 -0.01 -0.14 0.07 0.01 0.43 -0.25 21 1 0.01 -0.01 -0.02 0.01 0.02 -0.01 0.00 0.00 0.00 22 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 24 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 26 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 27 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 28 1 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 29 1 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.01 -0.00 -0.00 30 1 -0.01 0.00 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.01 31 1 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.01 32 1 -0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.60 -0.28 0.21 0.00 -0.00 0.00 0.00 0.00 0.00 34 1 0.63 0.18 -0.14 0.00 0.00 -0.00 0.00 0.00 -0.00 35 1 -0.02 -0.01 0.06 0.00 -0.00 -0.00 -0.01 0.01 -0.01 36 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 37 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 38 6 0.01 -0.00 -0.01 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 -0.01 0.01 0.01 -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 1 0.02 -0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 43 1 0.01 -0.04 -0.04 0.00 -0.01 -0.01 -0.00 0.01 0.01 44 1 -0.04 -0.04 -0.02 -0.01 -0.01 -0.01 0.01 0.01 0.00 45 1 -0.05 0.01 0.02 -0.01 -0.00 0.00 0.01 0.00 -0.00 46 1 -0.01 0.02 0.02 -0.00 -0.01 -0.01 0.00 0.01 0.00 97 98 99 A A A Frequencies -- 1501.5891 1501.8563 1510.6086 Red. masses -- 2.1921 2.1915 1.0484 Frc consts -- 2.9121 2.9124 1.4095 IR Inten -- 6.2722 5.3344 4.8445 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.01 0.04 0.02 -0.01 -0.00 -0.00 0.00 2 6 -0.01 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 3 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 4 6 0.04 0.01 -0.01 -0.03 -0.01 0.01 -0.00 -0.00 -0.00 5 6 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 6 6 0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.00 0.00 -0.00 7 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 11 1 0.01 0.01 -0.00 0.02 0.03 -0.01 -0.10 0.16 -0.02 12 1 -0.01 0.00 -0.01 0.00 0.01 -0.03 -0.05 0.01 -0.15 13 1 0.00 -0.01 -0.01 0.01 -0.00 -0.02 -0.03 -0.05 0.09 14 6 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 15 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 16 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 17 6 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.02 -0.05 18 1 -0.00 0.00 0.00 0.03 -0.03 0.01 0.03 0.26 0.66 19 1 0.00 -0.00 -0.00 -0.01 -0.03 0.01 -0.21 -0.36 0.22 20 1 0.00 0.00 0.00 -0.01 -0.03 0.01 0.20 0.39 -0.10 21 1 -0.15 -0.11 -0.11 0.12 0.09 0.08 0.00 0.00 0.00 22 6 -0.11 0.01 0.07 0.08 -0.01 -0.06 0.00 0.00 0.00 23 6 -0.00 -0.04 -0.07 0.00 0.03 0.06 -0.00 0.00 0.00 24 6 0.07 0.05 0.07 -0.05 -0.04 -0.05 -0.00 -0.00 -0.00 25 6 -0.08 0.01 0.06 0.06 -0.01 -0.05 0.00 0.00 0.00 26 6 -0.05 -0.05 -0.08 0.04 0.04 0.06 -0.00 0.00 0.00 27 6 0.07 0.03 0.03 -0.06 -0.03 -0.02 -0.00 -0.00 -0.00 28 1 0.06 -0.08 -0.18 -0.05 0.06 0.14 -0.00 0.00 0.00 29 1 0.28 0.08 0.02 -0.22 -0.07 -0.01 0.00 0.00 0.00 30 1 0.39 -0.05 -0.29 -0.30 0.04 0.23 -0.00 0.00 0.00 31 1 0.04 -0.14 -0.28 -0.03 0.11 0.22 0.00 0.00 0.00 32 1 0.18 0.03 -0.03 -0.14 -0.03 0.02 0.00 0.00 0.00 33 1 0.03 -0.02 0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 34 1 0.01 0.00 -0.00 0.02 -0.00 -0.00 0.00 0.00 -0.00 35 1 -0.13 0.05 0.09 -0.17 0.06 0.12 0.00 -0.00 -0.00 36 6 -0.08 -0.06 -0.03 -0.10 -0.07 -0.04 0.00 0.00 0.00 37 6 0.06 -0.01 -0.03 0.08 -0.02 -0.03 -0.00 -0.00 0.00 38 6 -0.04 0.05 0.05 -0.06 0.06 0.07 0.00 -0.00 -0.00 39 6 -0.06 -0.04 -0.02 -0.08 -0.06 -0.03 0.00 0.00 0.00 40 6 0.06 -0.04 -0.05 0.08 -0.05 -0.06 -0.00 0.00 0.00 41 6 -0.01 0.05 0.04 -0.01 0.06 0.06 0.00 -0.00 -0.00 42 1 0.14 0.04 -0.00 0.18 0.04 -0.01 -0.00 0.00 -0.00 43 1 0.00 0.19 0.17 0.01 0.24 0.22 -0.00 -0.00 -0.00 44 1 0.28 0.22 0.13 0.36 0.29 0.16 -0.00 -0.00 -0.00 45 1 0.22 0.02 -0.04 0.28 0.02 -0.05 -0.00 -0.00 0.00 46 1 0.03 0.13 0.10 0.04 0.17 0.13 -0.00 -0.00 -0.00 100 101 102 A A A Frequencies -- 1513.2807 1521.1370 1524.2975 Red. masses -- 1.0486 1.0464 1.0484 Frc consts -- 1.4148 1.4265 1.4352 IR Inten -- 3.9338 6.5532 8.7416 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 6 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 8 8 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 8 -0.01 0.01 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 10 6 -0.04 0.04 -0.00 -0.03 -0.03 -0.04 -0.00 -0.01 -0.00 11 1 0.50 -0.50 0.06 -0.20 -0.23 0.04 -0.06 0.01 -0.00 12 1 -0.06 -0.07 0.44 0.58 0.05 0.32 0.08 0.01 0.00 13 1 0.12 -0.07 -0.46 0.05 0.62 0.22 -0.00 0.08 0.06 14 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 15 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 16 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 0.00 17 6 -0.00 -0.00 -0.01 0.01 -0.01 -0.01 -0.06 0.00 -0.00 18 1 -0.00 0.07 0.16 0.01 0.02 0.08 -0.19 0.17 -0.06 19 1 -0.01 -0.11 0.03 -0.09 0.00 0.06 0.52 -0.24 -0.35 20 1 0.09 0.10 0.01 -0.04 0.05 -0.07 0.54 0.06 0.40 21 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 24 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 25 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 28 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 30 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 33 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -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 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 38 6 -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 1 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 43 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 45 1 0.00 0.00 -0.00 0.01 -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 0.00 103 104 105 A A A Frequencies -- 1544.0114 1544.3905 1643.4716 Red. masses -- 2.1565 2.1510 5.4750 Frc consts -- 3.0290 3.0228 8.7127 IR Inten -- 14.4377 10.1129 0.9903 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.03 0.02 -0.00 2 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 3 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 4 6 0.01 0.01 0.01 0.01 0.01 0.01 -0.01 -0.00 0.00 5 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 6 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 7 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 10 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 11 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 12 1 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 13 1 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 14 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 16 8 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 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 19 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 1 0.03 0.02 0.02 0.03 0.02 0.03 0.01 0.01 0.01 22 6 -0.05 -0.04 -0.06 -0.05 -0.05 -0.07 0.02 -0.00 -0.01 23 6 0.08 0.02 -0.00 0.09 0.02 -0.01 -0.02 -0.00 0.00 24 6 -0.02 0.04 0.09 -0.02 0.05 0.10 0.01 -0.00 -0.01 25 6 -0.03 -0.03 -0.05 -0.04 -0.04 -0.05 -0.03 0.00 0.02 26 6 0.09 0.03 0.01 0.11 0.03 0.01 0.02 0.00 -0.01 27 6 -0.03 0.03 0.07 -0.03 0.03 0.08 -0.01 0.00 0.01 28 1 -0.07 -0.15 -0.25 -0.08 -0.17 -0.30 -0.01 -0.01 -0.02 29 1 -0.26 -0.13 -0.11 -0.30 -0.15 -0.13 -0.01 -0.01 -0.02 30 1 -0.06 -0.04 -0.05 -0.06 -0.04 -0.05 0.03 -0.01 -0.03 31 1 -0.06 -0.15 -0.26 -0.07 -0.17 -0.30 0.02 0.01 0.01 32 1 -0.25 -0.13 -0.12 -0.29 -0.14 -0.14 0.02 0.01 0.02 33 1 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 34 1 -0.01 -0.00 0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 35 1 0.04 -0.02 -0.02 -0.04 0.02 0.02 -0.16 0.08 0.11 36 6 -0.06 0.05 0.06 0.05 -0.05 -0.05 -0.22 -0.17 -0.09 37 6 -0.02 -0.07 -0.06 0.02 0.06 0.05 0.08 0.14 0.11 38 6 0.11 0.00 -0.02 -0.10 -0.00 0.02 -0.21 -0.08 -0.02 39 6 -0.04 0.04 0.05 0.04 -0.04 -0.04 0.27 0.21 0.11 40 6 -0.01 -0.08 -0.07 0.01 0.07 0.06 -0.12 -0.14 -0.09 41 6 0.09 0.01 -0.01 -0.08 -0.01 0.01 0.22 0.05 -0.01 42 1 -0.32 0.08 0.15 0.28 -0.07 -0.13 -0.24 0.12 0.17 43 1 -0.11 0.23 0.23 0.09 -0.20 -0.20 -0.19 0.06 0.10 44 1 -0.08 0.03 0.05 0.07 -0.03 -0.04 -0.36 -0.29 -0.17 45 1 -0.33 0.07 0.15 0.28 -0.06 -0.13 0.15 -0.15 -0.17 46 1 -0.11 0.23 0.22 0.10 -0.20 -0.20 0.17 -0.14 -0.17 106 107 108 A A A Frequencies -- 1644.7478 1660.7535 1661.2907 Red. masses -- 5.5111 5.5006 5.4593 Frc consts -- 8.7839 8.9386 8.8772 IR Inten -- 0.6219 10.1104 2.5138 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 2 6 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.01 -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 0.03 0.01 -0.01 0.00 0.01 0.01 0.01 0.01 0.01 5 6 -0.03 0.00 0.01 0.01 0.00 -0.00 -0.04 0.00 0.00 6 6 0.03 -0.00 -0.00 -0.01 -0.00 0.00 0.04 0.00 -0.00 7 6 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 8 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 12 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 15 8 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 8 -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 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 1 -0.15 -0.08 -0.13 0.01 -0.00 0.02 0.03 0.02 0.02 22 6 -0.24 0.03 0.18 -0.08 -0.07 -0.09 -0.07 -0.07 -0.10 23 6 0.21 0.03 -0.04 0.16 0.09 0.10 0.16 0.10 0.11 24 6 -0.13 0.05 0.16 -0.07 -0.10 -0.16 -0.07 -0.11 -0.17 25 6 0.29 -0.03 -0.21 0.06 0.05 0.06 0.05 0.05 0.07 26 6 -0.21 -0.02 0.07 -0.15 -0.09 -0.10 -0.15 -0.09 -0.10 27 6 0.10 -0.06 -0.17 0.07 0.10 0.17 0.07 0.11 0.18 28 1 0.14 0.15 0.22 0.03 -0.12 -0.25 0.02 -0.13 -0.27 29 1 0.11 0.13 0.19 0.23 0.07 0.02 0.24 0.07 0.01 30 1 -0.39 0.05 0.29 0.06 0.06 0.07 0.07 0.06 0.07 31 1 -0.17 -0.11 -0.12 -0.03 0.10 0.21 -0.03 0.11 0.23 32 1 -0.19 -0.14 -0.18 -0.26 -0.08 -0.03 -0.27 -0.08 -0.03 33 1 0.01 -0.00 0.00 -0.02 0.00 -0.00 -0.00 -0.01 0.00 34 1 -0.00 0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.01 0.00 35 1 -0.02 0.02 0.01 0.02 -0.02 -0.01 -0.04 0.03 0.01 36 6 -0.02 -0.02 -0.01 -0.08 0.08 0.09 0.07 -0.08 -0.09 37 6 0.01 0.02 0.01 0.09 -0.14 -0.15 -0.08 0.14 0.14 38 6 -0.02 -0.01 -0.00 -0.16 0.07 0.10 0.15 -0.07 -0.10 39 6 0.02 0.02 0.01 0.06 -0.06 -0.07 -0.05 0.06 0.06 40 6 -0.01 -0.02 -0.01 -0.09 0.13 0.14 0.08 -0.13 -0.13 41 6 0.02 0.01 0.00 0.17 -0.07 -0.10 -0.16 0.07 0.10 42 1 -0.02 0.01 0.01 -0.28 -0.01 0.06 0.26 0.01 -0.05 43 1 -0.02 0.01 0.01 -0.00 -0.19 -0.17 -0.00 0.18 0.16 44 1 -0.03 -0.02 -0.01 0.09 -0.04 -0.06 -0.09 0.04 0.06 45 1 0.01 -0.01 -0.01 0.24 0.02 -0.04 -0.22 -0.02 0.04 46 1 0.01 -0.01 -0.02 -0.01 0.23 0.20 0.01 -0.22 -0.19 109 110 111 A A A Frequencies -- 1690.8289 1749.3026 1791.1742 Red. masses -- 9.6036 7.4777 11.5580 Frc consts -- 16.1765 13.4819 21.8479 IR Inten -- 26.5256 5.0452 275.9946 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.02 -0.07 -0.01 0.00 -0.01 -0.01 0.00 2 6 0.18 0.01 -0.00 0.51 0.02 -0.01 0.08 0.00 -0.00 3 6 -0.18 0.04 -0.02 -0.49 0.08 -0.06 -0.08 0.01 -0.01 4 6 -0.03 -0.01 0.01 0.07 -0.01 0.00 0.03 -0.00 0.00 5 6 0.58 -0.04 -0.01 -0.14 0.00 0.00 -0.11 0.03 -0.01 6 6 -0.58 0.03 -0.00 0.15 -0.01 -0.00 0.04 0.00 -0.01 7 6 0.02 -0.03 -0.09 0.02 0.03 0.04 0.07 0.08 0.08 8 8 0.04 0.04 0.03 -0.03 -0.03 -0.02 -0.05 -0.05 -0.05 9 8 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 10 6 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 11 1 0.03 0.03 -0.00 -0.02 -0.02 0.00 -0.03 -0.03 0.01 12 1 0.04 0.01 -0.04 -0.01 -0.00 0.02 -0.01 -0.00 0.02 13 1 0.00 0.02 -0.02 -0.00 -0.01 0.01 -0.00 -0.01 0.02 14 6 0.04 0.00 0.00 -0.10 0.01 -0.00 0.76 -0.08 -0.01 15 8 -0.07 0.02 -0.00 0.08 -0.01 0.00 -0.48 0.05 0.01 16 8 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.06 -0.02 0.01 17 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.02 -0.02 0.01 18 1 -0.01 0.00 -0.00 0.02 -0.02 0.01 -0.16 0.17 -0.06 19 1 -0.01 0.04 -0.00 -0.00 -0.02 0.01 0.04 0.14 -0.03 20 1 -0.01 0.02 -0.02 -0.00 -0.02 0.01 0.04 0.13 -0.08 21 1 -0.13 -0.27 0.10 0.10 -0.09 0.12 0.04 -0.05 0.03 22 6 -0.03 -0.01 0.01 0.02 0.00 0.01 0.00 0.00 0.00 23 6 0.03 0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 24 6 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 25 6 0.02 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 26 6 -0.02 -0.01 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 27 6 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 28 1 0.01 0.01 0.00 -0.00 0.01 0.01 0.00 0.01 0.02 29 1 0.02 0.01 0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 30 1 -0.02 0.01 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 31 1 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 32 1 -0.02 -0.01 -0.01 0.01 0.01 0.01 0.00 -0.01 0.00 33 1 0.00 -0.09 0.07 0.12 -0.32 0.24 0.04 -0.06 0.05 34 1 -0.02 -0.09 0.06 -0.19 -0.30 0.22 -0.03 -0.05 0.03 35 1 0.05 -0.24 0.13 -0.12 -0.05 0.10 -0.02 -0.00 0.02 36 6 0.02 -0.02 -0.01 -0.02 -0.01 0.00 -0.01 -0.00 0.00 37 6 -0.01 0.02 0.02 0.01 0.00 -0.00 0.00 -0.00 -0.00 38 6 0.02 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 39 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 40 6 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 41 6 -0.03 0.01 0.01 0.02 0.00 -0.00 0.01 -0.00 -0.00 42 1 0.05 -0.01 -0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 43 1 0.00 0.02 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 44 1 -0.01 0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 45 1 -0.03 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 46 1 0.00 -0.04 -0.04 0.01 0.00 -0.01 0.00 0.00 0.00 112 113 114 A A A Frequencies -- 1807.7026 3000.7407 3039.3617 Red. masses -- 11.7240 1.0811 1.0824 Frc consts -- 22.5725 5.7357 5.8911 IR Inten -- 162.3814 7.2521 10.7509 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 0.01 -0.05 -0.04 -0.06 -0.00 -0.00 -0.00 2 6 -0.06 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 0.05 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.05 0.04 0.05 5 6 0.08 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.12 -0.04 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 7 6 0.49 0.46 0.38 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 8 -0.30 -0.29 -0.26 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 8 -0.02 -0.02 -0.05 0.00 0.00 0.00 -0.00 -0.00 0.00 10 6 0.02 0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 11 1 -0.17 -0.15 0.05 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 1 -0.06 -0.00 0.13 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 1 -0.03 -0.05 0.15 -0.00 0.00 -0.00 0.00 -0.00 0.00 14 6 -0.12 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 8 0.07 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 16 8 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 1 0.03 -0.03 0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 19 1 -0.01 -0.03 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 -0.00 -0.02 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 1 -0.03 -0.00 -0.01 -0.01 0.01 0.01 0.64 -0.48 -0.59 22 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 28 1 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 29 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 31 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 32 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 33 1 -0.02 0.04 -0.03 0.00 0.00 -0.00 -0.02 -0.02 0.01 34 1 0.04 0.05 -0.03 -0.01 0.01 -0.01 0.00 -0.00 0.00 35 1 0.03 0.04 -0.01 0.56 0.47 0.67 0.01 0.01 0.01 36 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 37 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 38 6 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 1 -0.02 0.02 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 43 1 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 44 1 -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 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 115 116 117 A A A Frequencies -- 3075.2003 3076.4557 3150.7541 Red. masses -- 1.0294 1.0294 1.1075 Frc consts -- 5.7358 5.7401 6.4775 IR Inten -- 22.1521 43.3365 19.5778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 7 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 8 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 9 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.03 -0.03 0.01 0.01 0.01 -0.00 0.07 -0.07 0.01 11 1 -0.04 -0.09 -0.42 0.01 0.02 0.12 0.02 -0.00 0.04 12 1 -0.14 0.60 0.12 0.04 -0.16 -0.03 -0.14 0.66 0.14 13 1 0.54 -0.13 0.19 -0.15 0.04 -0.05 -0.65 0.14 -0.25 14 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 15 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 16 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 17 6 -0.01 0.01 -0.00 -0.03 0.03 -0.01 0.00 -0.00 -0.01 18 1 -0.09 -0.08 0.03 -0.33 -0.28 0.12 -0.01 -0.01 0.00 19 1 0.10 0.04 0.13 0.36 0.14 0.48 0.04 0.02 0.05 20 1 0.09 -0.06 -0.12 0.32 -0.23 -0.44 -0.04 0.03 0.06 21 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 25 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 26 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 27 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 28 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 29 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 31 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 33 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -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 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 37 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 38 6 -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 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 43 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 44 1 -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 -0.00 118 119 120 A A A Frequencies -- 3152.1082 3167.2192 3175.8626 Red. masses -- 1.1076 1.0844 1.0850 Frc consts -- 6.4841 6.4093 6.4479 IR Inten -- 15.9355 4.8565 3.7720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.00 0.00 0.03 -0.04 0.03 0.00 -0.00 0.00 3 6 -0.00 -0.00 0.00 0.03 0.04 -0.03 0.00 0.00 -0.00 4 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 6 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 8 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 1 0.02 -0.07 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 1 0.07 -0.01 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 15 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 16 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 -0.00 -0.04 -0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 1 0.02 0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 19 1 0.42 0.16 0.53 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 1 -0.40 0.26 0.52 0.00 0.00 -0.00 0.00 -0.00 -0.00 21 1 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 22 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.02 -0.04 24 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.01 0.01 25 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.02 0.02 26 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.03 27 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 28 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.14 0.02 -0.03 29 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.15 0.12 0.30 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.23 -0.20 -0.27 31 1 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.53 0.08 -0.10 32 1 0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.26 0.21 0.52 33 1 0.00 0.00 -0.00 -0.40 -0.46 0.35 -0.00 -0.01 0.00 34 1 -0.00 0.00 -0.00 -0.30 0.51 -0.39 -0.01 0.01 -0.01 35 1 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 36 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 38 6 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 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 43 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 45 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 46 1 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.02 0.01 -0.00 121 122 123 A A A Frequencies -- 3179.0319 3182.0945 3182.8019 Red. masses -- 1.0848 1.0873 1.1072 Frc consts -- 6.4596 6.4865 6.6083 IR Inten -- 1.3151 0.7510 14.2272 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 8 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 9 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 1 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.01 -0.02 -0.10 12 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.00 13 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.04 0.01 -0.01 14 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 16 8 -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 -0.08 -0.04 0.02 18 1 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.65 0.55 -0.24 19 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.16 0.07 0.25 20 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.17 -0.13 -0.25 21 1 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 22 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 23 6 -0.00 0.00 0.00 -0.02 0.02 0.04 -0.00 0.00 0.00 24 6 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 25 6 -0.00 -0.00 -0.00 0.02 0.01 0.02 0.00 0.00 0.00 26 6 0.00 -0.00 -0.00 0.02 -0.02 -0.05 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 -0.03 -0.00 0.01 -0.00 -0.00 0.00 28 1 0.03 0.01 -0.01 0.32 0.05 -0.06 0.00 0.00 -0.00 29 1 -0.01 0.01 0.02 -0.27 0.21 0.55 -0.00 0.00 0.01 30 1 0.00 0.00 0.00 -0.20 -0.17 -0.24 -0.00 -0.00 -0.00 31 1 -0.03 -0.00 0.01 -0.15 -0.02 0.03 -0.01 -0.00 0.00 32 1 0.02 -0.02 -0.04 0.23 -0.19 -0.46 0.00 -0.00 -0.01 33 1 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 0.02 -0.03 0.02 -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 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 37 6 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 38 6 0.01 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.03 -0.02 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 40 6 -0.05 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 41 6 0.01 0.03 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 42 1 -0.14 -0.32 -0.25 0.02 0.04 0.03 -0.00 -0.00 -0.00 43 1 0.55 0.15 0.00 -0.06 -0.02 -0.00 0.00 0.00 -0.00 44 1 -0.33 0.25 0.30 0.02 -0.01 -0.02 -0.00 0.00 0.00 45 1 -0.14 -0.32 -0.25 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 46 1 0.16 0.05 -0.00 0.05 0.01 -0.00 0.00 0.00 0.00 124 125 126 A A A Frequencies -- 3183.6002 3186.2646 3188.4312 Red. masses -- 1.1069 1.0878 1.0972 Frc consts -- 6.6100 6.5067 6.5719 IR Inten -- 12.9347 2.2873 25.9110 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.04 0.03 3 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.04 0.03 4 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.03 -0.03 -0.08 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 1 0.08 0.19 0.86 -0.00 -0.01 -0.03 0.00 0.00 0.01 12 1 -0.07 0.27 0.04 0.00 -0.01 -0.00 -0.00 0.00 0.00 13 1 0.30 -0.08 0.10 -0.01 0.00 -0.00 0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 15 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 1 0.07 0.06 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 19 1 0.02 0.01 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 1 0.02 -0.01 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 21 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 22 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 1 0.01 0.00 -0.00 -0.03 -0.01 0.01 0.01 0.00 -0.00 29 1 -0.00 0.00 0.01 -0.02 0.02 0.04 -0.01 0.01 0.03 30 1 -0.01 -0.00 -0.01 -0.04 -0.03 -0.05 -0.00 -0.00 -0.01 31 1 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.03 -0.00 0.01 32 1 0.00 -0.00 -0.01 0.02 -0.02 -0.05 0.00 -0.00 -0.01 33 1 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.41 0.46 -0.35 34 1 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.30 0.50 -0.38 35 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 36 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 37 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 38 6 -0.00 -0.00 -0.00 -0.02 -0.04 -0.03 0.00 0.00 0.00 39 6 -0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 40 6 0.00 -0.00 -0.00 -0.03 -0.01 -0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.02 0.04 0.03 -0.00 -0.00 -0.00 42 1 -0.01 -0.02 -0.01 -0.18 -0.42 -0.33 0.01 0.02 0.01 43 1 -0.00 -0.00 0.00 0.34 0.09 0.00 -0.01 -0.00 0.00 44 1 0.02 -0.01 -0.01 0.16 -0.12 -0.15 -0.00 0.00 0.00 45 1 0.01 0.02 0.02 0.20 0.47 0.36 -0.00 -0.01 -0.01 46 1 -0.01 -0.00 0.00 -0.28 -0.08 0.00 -0.01 -0.00 0.00 127 128 129 A A A Frequencies -- 3191.8967 3195.1370 3200.1204 Red. masses -- 1.0910 1.0917 1.0934 Frc consts -- 6.5491 6.5663 6.5972 IR Inten -- 17.2973 26.1423 52.5332 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 10 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 -0.00 0.00 0.00 -0.00 0.00 14 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 8 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 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 20 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 22 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 -0.02 0.01 0.03 0.00 -0.00 -0.01 -0.01 0.01 0.02 24 6 -0.04 -0.01 0.01 0.01 0.00 -0.00 -0.04 -0.01 0.01 25 6 0.03 0.02 0.03 -0.00 -0.00 -0.00 -0.01 -0.01 -0.02 26 6 -0.01 0.01 0.02 0.00 -0.00 -0.01 -0.01 0.01 0.02 27 6 0.03 0.01 -0.01 0.00 0.00 -0.00 -0.05 -0.01 0.01 28 1 -0.39 -0.07 0.08 -0.04 -0.01 0.01 0.63 0.11 -0.12 29 1 0.14 -0.11 -0.29 -0.05 0.04 0.10 0.11 -0.09 -0.23 30 1 -0.28 -0.24 -0.33 0.02 0.01 0.02 0.15 0.13 0.18 31 1 0.47 0.08 -0.09 -0.12 -0.02 0.02 0.43 0.07 -0.08 32 1 0.19 -0.16 -0.39 -0.03 0.03 0.07 0.09 -0.08 -0.18 33 1 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 34 1 -0.00 0.01 -0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 35 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 36 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 37 6 0.01 0.00 -0.00 0.03 0.01 0.00 -0.02 -0.01 0.00 38 6 0.00 0.00 0.00 -0.01 -0.02 -0.02 -0.00 -0.01 -0.01 39 6 0.01 -0.00 -0.01 0.03 -0.02 -0.02 -0.00 0.00 0.00 40 6 -0.00 0.00 0.00 -0.03 -0.01 0.00 -0.02 -0.00 0.00 41 6 -0.00 -0.01 -0.00 -0.02 -0.04 -0.03 -0.00 -0.01 -0.01 42 1 0.03 0.07 0.06 0.19 0.43 0.34 0.05 0.13 0.10 43 1 0.01 0.00 -0.00 0.35 0.09 -0.00 0.21 0.06 0.00 44 1 -0.07 0.05 0.06 -0.31 0.23 0.28 0.04 -0.03 -0.03 45 1 -0.01 -0.02 -0.01 0.12 0.26 0.20 0.06 0.14 0.11 46 1 -0.09 -0.03 0.00 -0.34 -0.10 0.00 0.25 0.07 -0.00 130 131 132 A A A Frequencies -- 3204.0529 3208.1654 3210.6014 Red. masses -- 1.0937 1.0977 1.0967 Frc consts -- 6.6156 6.6565 6.6605 IR Inten -- 5.0722 21.8522 19.8264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 6 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 7 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 13 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 14 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 15 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 16 8 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 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 21 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 23 6 0.00 -0.00 -0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 24 6 0.02 0.00 -0.00 -0.04 -0.00 0.01 -0.01 -0.00 0.00 25 6 0.01 0.01 0.02 -0.03 -0.02 -0.03 -0.01 -0.01 -0.01 26 6 -0.00 0.00 0.00 0.02 -0.01 -0.03 0.01 -0.01 -0.01 27 6 0.02 0.00 -0.00 0.03 0.01 -0.01 0.02 0.00 -0.00 28 1 -0.23 -0.04 0.05 -0.38 -0.07 0.07 -0.25 -0.04 0.05 29 1 0.01 -0.01 -0.02 -0.19 0.15 0.38 -0.07 0.06 0.15 30 1 -0.14 -0.12 -0.16 0.31 0.27 0.37 0.09 0.08 0.10 31 1 -0.23 -0.04 0.04 0.39 0.06 -0.08 0.10 0.02 -0.02 32 1 -0.04 0.04 0.09 0.07 -0.06 -0.13 0.02 -0.01 -0.03 33 1 -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 0.01 -0.01 35 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 36 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 37 6 -0.05 -0.01 0.00 0.01 0.00 -0.00 -0.05 -0.01 0.00 38 6 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 -0.03 -0.02 39 6 -0.02 0.02 0.02 -0.01 0.01 0.01 0.03 -0.02 -0.02 40 6 -0.04 -0.01 -0.00 -0.02 -0.01 -0.00 0.03 0.01 0.00 41 6 -0.01 -0.02 -0.02 -0.00 -0.01 -0.01 0.00 0.01 0.01 42 1 0.09 0.21 0.16 0.03 0.07 0.06 -0.05 -0.11 -0.09 43 1 0.45 0.12 0.00 0.19 0.05 0.00 -0.29 -0.08 -0.00 44 1 0.26 -0.20 -0.24 0.16 -0.12 -0.15 -0.29 0.21 0.26 45 1 0.02 0.06 0.05 -0.06 -0.13 -0.10 0.15 0.35 0.27 46 1 0.56 0.16 -0.01 -0.07 -0.02 0.00 0.55 0.16 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 6 and mass 12.00000 Atom 37 has atomic number 6 and mass 12.00000 Atom 38 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Molecular mass: 348.13616 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6619.898306 10049.321641 13464.758194 X 0.999973 0.005200 -0.005235 Y -0.005256 0.999930 -0.010625 Z 0.005179 0.010652 0.999930 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01308 0.00862 0.00643 Rotational constants (GHZ): 0.27262 0.17959 0.13403 Zero-point vibrational energy 974231.4 (Joules/Mol) 232.84688 (Kcal/Mol) Warning -- explicit consideration of 34 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.26 40.65 46.22 54.98 74.88 (Kelvin) 86.39 90.70 120.34 137.36 153.80 192.39 195.36 204.48 219.37 259.04 291.32 328.35 351.91 361.96 379.21 409.72 454.20 468.53 519.10 548.49 589.76 599.50 605.24 611.37 720.35 770.55 792.59 847.99 884.18 910.83 911.94 960.50 978.02 1000.77 1027.15 1034.58 1073.06 1084.90 1109.87 1121.43 1149.84 1207.03 1226.69 1235.42 1245.23 1247.40 1250.02 1329.36 1345.74 1361.26 1393.35 1405.14 1409.86 1429.37 1437.63 1443.32 1463.52 1466.74 1470.14 1478.37 1524.47 1526.44 1562.65 1579.18 1603.00 1604.48 1687.29 1700.58 1703.25 1715.53 1716.52 1730.63 1741.96 1747.92 1751.42 1753.61 1758.46 1759.98 1826.86 1836.73 1853.53 1881.98 1931.48 1957.79 1962.45 1970.39 1984.45 2001.60 2049.65 2142.79 2147.00 2160.45 2160.84 2173.43 2177.27 2188.58 2193.12 2221.49 2222.03 2364.59 2366.43 2389.45 2390.23 2432.73 2516.86 2577.10 2600.88 4317.40 4372.96 4424.53 4426.33 4533.23 4535.18 4556.92 4569.36 4573.92 4578.32 4579.34 4580.49 4584.32 4587.44 4592.43 4597.09 4604.26 4609.92 4615.83 4619.34 Zero-point correction= 0.371065 (Hartree/Particle) Thermal correction to Energy= 0.394577 Thermal correction to Enthalpy= 0.395521 Thermal correction to Gibbs Free Energy= 0.314986 Sum of electronic and zero-point Energies= -1150.890892 Sum of electronic and thermal Energies= -1150.867380 Sum of electronic and thermal Enthalpies= -1150.866436 Sum of electronic and thermal Free Energies= -1150.946971 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 247.601 88.200 169.501 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.436 Rotational 0.889 2.981 35.148 Vibrational 245.824 82.238 90.917 Vibration 1 0.593 1.987 7.431 Vibration 2 0.593 1.984 5.948 Vibration 3 0.594 1.983 5.694 Vibration 4 0.594 1.982 5.350 Vibration 5 0.596 1.977 4.738 Vibration 6 0.597 1.973 4.456 Vibration 7 0.597 1.972 4.360 Vibration 8 0.601 1.960 3.804 Vibration 9 0.603 1.952 3.545 Vibration 10 0.606 1.944 3.324 Vibration 11 0.613 1.920 2.892 Vibration 12 0.614 1.918 2.862 Vibration 13 0.616 1.911 2.775 Vibration 14 0.619 1.900 2.641 Vibration 15 0.629 1.867 2.328 Vibration 16 0.639 1.836 2.110 Vibration 17 0.651 1.798 1.893 Vibration 18 0.660 1.772 1.769 Vibration 19 0.664 1.760 1.720 Vibration 20 0.670 1.740 1.638 Vibration 21 0.683 1.702 1.505 Vibration 22 0.703 1.644 1.332 Vibration 23 0.710 1.624 1.282 Vibration 24 0.735 1.553 1.119 Vibration 25 0.751 1.510 1.034 Vibration 26 0.774 1.449 0.927 Vibration 27 0.780 1.434 0.903 Vibration 28 0.783 1.425 0.890 Vibration 29 0.787 1.416 0.875 Vibration 30 0.856 1.249 0.656 Vibration 31 0.891 1.171 0.575 Vibration 32 0.906 1.138 0.542 Vibration 33 0.947 1.054 0.468 Vibration 34 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.130790-144 -144.883427 -333.606419 Total V=0 0.623063D+26 25.794532 59.394105 Vib (Bot) 0.478142-160 -160.320443 -369.151463 Vib (Bot) 1 0.154755D+02 1.189645 2.739258 Vib (Bot) 2 0.732856D+01 0.865019 1.991780 Vib (Bot) 3 0.644368D+01 0.809134 1.863100 Vib (Bot) 4 0.541527D+01 0.733620 1.689223 Vib (Bot) 5 0.397121D+01 0.598923 1.379072 Vib (Bot) 6 0.343935D+01 0.536476 1.235281 Vib (Bot) 7 0.327444D+01 0.515137 1.186147 Vib (Bot) 8 0.246087D+01 0.391088 0.900514 Vib (Bot) 9 0.215145D+01 0.332732 0.766143 Vib (Bot) 10 0.191717D+01 0.282660 0.650850 Vib (Bot) 11 0.152315D+01 0.182742 0.420780 Vib (Bot) 12 0.149920D+01 0.175859 0.404930 Vib (Bot) 13 0.142986D+01 0.155295 0.357579 Vib (Bot) 14 0.132896D+01 0.123511 0.284395 Vib (Bot) 15 0.111557D+01 0.047495 0.109362 Vib (Bot) 16 0.983828D+00 -0.007081 -0.016304 Vib (Bot) 17 0.863703D+00 -0.063636 -0.146526 Vib (Bot) 18 0.799979D+00 -0.096921 -0.223170 Vib (Bot) 19 0.775218D+00 -0.110576 -0.254610 Vib (Bot) 20 0.735633D+00 -0.133339 -0.307024 Vib (Bot) 21 0.673447D+00 -0.171697 -0.395347 Vib (Bot) 22 0.596995D+00 -0.224029 -0.515846 Vib (Bot) 23 0.575300D+00 -0.240105 -0.552863 Vib (Bot) 24 0.507753D+00 -0.294348 -0.677761 Vib (Bot) 25 0.473879D+00 -0.324332 -0.746802 Vib (Bot) 26 0.431647D+00 -0.364871 -0.840146 Vib (Bot) 27 0.422479D+00 -0.374195 -0.861616 Vib (Bot) 28 0.417201D+00 -0.379655 -0.874188 Vib (Bot) 29 0.411664D+00 -0.385457 -0.887547 Vib (Bot) 30 0.328075D+00 -0.484027 -1.114512 Vib (Bot) 31 0.297073D+00 -0.527137 -1.213777 Vib (Bot) 32 0.284636D+00 -0.545711 -1.256545 Vib (Bot) 33 0.256111D+00 -0.591572 -1.362145 Vib (Bot) 34 0.239338D+00 -0.620988 -1.429878 Vib (V=0) 0.227780D+11 10.357516 23.849061 Vib (V=0) 1 0.159836D+02 1.203674 2.771562 Vib (V=0) 2 0.784560D+01 0.894626 2.059953 Vib (V=0) 3 0.696305D+01 0.842800 1.940618 Vib (V=0) 4 0.593830D+01 0.773662 1.781424 Vib (V=0) 5 0.450257D+01 0.653460 1.504647 Vib (V=0) 6 0.397550D+01 0.599392 1.380151 Vib (V=0) 7 0.381239D+01 0.581198 1.338257 Vib (V=0) 8 0.301115D+01 0.478732 1.102321 Vib (V=0) 9 0.270879D+01 0.432775 0.996502 Vib (V=0) 10 0.248130D+01 0.394679 0.908781 Vib (V=0) 11 0.210312D+01 0.322863 0.743420 Vib (V=0) 12 0.208038D+01 0.318142 0.732549 Vib (V=0) 13 0.201476D+01 0.304224 0.700502 Vib (V=0) 14 0.191990D+01 0.283280 0.652275 Vib (V=0) 15 0.172249D+01 0.236157 0.543773 Vib (V=0) 16 0.160359D+01 0.205094 0.472247 Vib (V=0) 17 0.149799D+01 0.175509 0.404124 Vib (V=0) 18 0.144338D+01 0.159381 0.366988 Vib (V=0) 19 0.142248D+01 0.153045 0.352400 Vib (V=0) 20 0.138947D+01 0.142849 0.328922 Vib (V=0) 21 0.133877D+01 0.126705 0.291749 Vib (V=0) 22 0.127872D+01 0.106775 0.245859 Vib (V=0) 23 0.126221D+01 0.101133 0.232868 Vib (V=0) 24 0.121261D+01 0.083721 0.192775 Vib (V=0) 25 0.118888D+01 0.075140 0.173015 Vib (V=0) 26 0.116054D+01 0.064662 0.148890 Vib (V=0) 27 0.115459D+01 0.062428 0.143746 Vib (V=0) 28 0.115120D+01 0.061149 0.140802 Vib (V=0) 29 0.114766D+01 0.059814 0.137728 Vib (V=0) 30 0.109802D+01 0.040612 0.093513 Vib (V=0) 31 0.108159D+01 0.034065 0.078437 Vib (V=0) 32 0.107534D+01 0.031546 0.072638 Vib (V=0) 33 0.106178D+01 0.026033 0.059943 Vib (V=0) 34 0.105433D+01 0.022977 0.052906 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.255316D+09 8.407078 19.358012 Rotational 0.107137D+08 7.029939 16.187033 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007713 0.000000695 -0.000005079 2 6 -0.000006426 0.000001535 0.000004424 3 6 0.000002340 0.000003584 0.000002418 4 6 0.000009407 -0.000008697 -0.000004043 5 6 -0.000020887 -0.000001468 0.000004697 6 6 -0.000006836 0.000006561 0.000020514 7 6 -0.000000233 0.000014051 -0.000024051 8 8 0.000002925 -0.000006973 -0.000007545 9 8 -0.000013999 -0.000003485 0.000009128 10 6 0.000005583 -0.000007364 -0.000003884 11 1 0.000000838 -0.000002454 0.000001713 12 1 -0.000003573 0.000000019 0.000000965 13 1 -0.000000241 0.000003268 0.000001147 14 6 0.000035599 0.000000374 -0.000001258 15 8 -0.000003578 0.000002045 -0.000003643 16 8 -0.000003853 -0.000014988 -0.000000938 17 6 0.000002575 0.000012245 0.000005001 18 1 0.000000326 0.000001609 0.000001458 19 1 -0.000000518 -0.000003208 0.000002593 20 1 -0.000001830 -0.000003428 -0.000003664 21 1 0.000000146 0.000000775 -0.000000924 22 6 -0.000011730 0.000009518 -0.000007224 23 6 0.000002177 -0.000001186 0.000007459 24 6 0.000002036 -0.000003982 0.000002999 25 6 0.000001248 0.000005641 -0.000001530 26 6 0.000001000 0.000004701 0.000000346 27 6 0.000000810 -0.000005454 0.000000459 28 1 0.000000185 0.000000687 -0.000000140 29 1 -0.000000095 -0.000000635 -0.000000175 30 1 -0.000001083 0.000000184 -0.000000261 31 1 -0.000000680 0.000000838 -0.000000524 32 1 0.000000838 0.000000599 -0.000000041 33 1 -0.000000829 0.000000106 -0.000001370 34 1 0.000002502 0.000000274 -0.000000787 35 1 0.000000895 -0.000002067 0.000001670 36 6 0.000002263 0.000001794 0.000004970 37 6 0.000004078 -0.000008773 0.000002216 38 6 -0.000002046 0.000005359 -0.000002400 39 6 0.000000296 0.000006738 0.000001955 40 6 -0.000001810 -0.000009375 -0.000002298 41 6 -0.000007136 0.000001753 -0.000004581 42 1 0.000001436 -0.000000646 0.000000223 43 1 0.000000821 0.000000386 0.000000212 44 1 -0.000000275 -0.000001306 0.000000076 45 1 -0.000000454 -0.000001189 0.000000098 46 1 0.000000076 0.000001341 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035599 RMS 0.000006196 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026699 RMS 0.000003907 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 --- 0.00053 0.00192 0.00239 0.00250 0.00347 Eigenvalues --- 0.00704 0.00815 0.00902 0.01470 0.01540 Eigenvalues --- 0.01653 0.01679 0.01720 0.01750 0.01754 Eigenvalues --- 0.01759 0.01776 0.01885 0.02029 0.02098 Eigenvalues --- 0.02139 0.02283 0.02364 0.02438 0.02478 Eigenvalues --- 0.02541 0.02668 0.02695 0.02764 0.02784 Eigenvalues --- 0.02836 0.02841 0.02867 0.04978 0.05193 Eigenvalues --- 0.05530 0.05855 0.06226 0.06336 0.06524 Eigenvalues --- 0.06980 0.08612 0.08624 0.08866 0.08885 Eigenvalues --- 0.11047 0.11065 0.11565 0.11656 0.11727 Eigenvalues --- 0.12129 0.12199 0.12238 0.12498 0.12519 Eigenvalues --- 0.13034 0.13074 0.13099 0.13235 0.13987 Eigenvalues --- 0.14549 0.15450 0.17087 0.17595 0.18358 Eigenvalues --- 0.18548 0.18681 0.18825 0.18903 0.18989 Eigenvalues --- 0.19001 0.19089 0.19327 0.19380 0.19495 Eigenvalues --- 0.19557 0.20513 0.20794 0.21338 0.22948 Eigenvalues --- 0.24005 0.24598 0.24816 0.25756 0.26802 Eigenvalues --- 0.27813 0.29379 0.29469 0.29791 0.30103 Eigenvalues --- 0.30437 0.32626 0.33153 0.33495 0.34324 Eigenvalues --- 0.34353 0.34491 0.34552 0.35122 0.35320 Eigenvalues --- 0.35678 0.35708 0.35747 0.35782 0.35911 Eigenvalues --- 0.35939 0.35957 0.36072 0.36139 0.36174 Eigenvalues --- 0.36296 0.36543 0.36771 0.37617 0.39089 Eigenvalues --- 0.41832 0.41879 0.41988 0.42093 0.42796 Eigenvalues --- 0.46016 0.46629 0.47169 0.47234 0.47322 Eigenvalues --- 0.47392 0.51264 0.51322 0.60947 0.64788 Eigenvalues --- 0.86467 0.87436 Angle between quadratic step and forces= 73.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00095448 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84304 0.00000 0.00000 0.00001 0.00001 2.84305 R2 2.88448 -0.00000 0.00000 -0.00004 -0.00004 2.88444 R3 2.08199 0.00000 0.00000 0.00000 0.00000 2.08199 R4 2.90136 0.00000 0.00000 0.00000 0.00000 2.90136 R5 2.51749 -0.00000 0.00000 -0.00000 -0.00000 2.51749 R6 2.05625 -0.00000 0.00000 -0.00001 -0.00001 2.05624 R7 2.85198 0.00000 0.00000 0.00002 0.00002 2.85201 R8 2.05631 -0.00000 0.00000 -0.00000 -0.00000 2.05631 R9 2.87237 0.00000 0.00000 -0.00001 -0.00001 2.87236 R10 2.07497 -0.00000 0.00000 -0.00000 -0.00000 2.07497 R11 2.90321 0.00000 0.00000 0.00002 0.00002 2.90323 R12 2.54640 0.00001 0.00000 0.00001 0.00001 2.54641 R13 2.82731 0.00003 0.00000 0.00009 0.00009 2.82740 R14 2.84606 0.00002 0.00000 0.00008 0.00008 2.84614 R15 2.29233 0.00001 0.00000 0.00000 0.00000 2.29233 R16 2.53843 -0.00002 0.00000 -0.00003 -0.00003 2.53840 R17 2.71546 0.00000 0.00000 0.00002 0.00002 2.71548 R18 2.06012 -0.00000 0.00000 -0.00001 -0.00001 2.06012 R19 2.06608 -0.00000 0.00000 -0.00003 -0.00003 2.06605 R20 2.06548 -0.00000 0.00000 0.00001 0.00001 2.06550 R21 2.29745 -0.00001 0.00000 -0.00002 -0.00002 2.29743 R22 2.55157 -0.00000 0.00000 0.00000 0.00000 2.55157 R23 2.71365 -0.00000 0.00000 -0.00001 -0.00001 2.71364 R24 2.06026 -0.00000 0.00000 -0.00000 -0.00000 2.06026 R25 2.06580 -0.00000 0.00000 -0.00003 -0.00003 2.06577 R26 2.06537 0.00000 0.00000 0.00003 0.00003 2.06539 R27 2.64422 0.00001 0.00000 0.00003 0.00003 2.64426 R28 2.64618 -0.00000 0.00000 -0.00002 -0.00002 2.64616 R29 2.63649 0.00000 0.00000 -0.00001 -0.00001 2.63648 R30 2.05517 -0.00000 0.00000 0.00000 0.00000 2.05518 R31 2.63777 0.00000 0.00000 0.00002 0.00002 2.63778 R32 2.05413 -0.00000 0.00000 -0.00000 -0.00000 2.05412 R33 2.63772 0.00000 0.00000 -0.00001 -0.00001 2.63772 R34 2.05372 -0.00000 0.00000 -0.00000 -0.00000 2.05372 R35 2.63736 0.00001 0.00000 0.00002 0.00002 2.63738 R36 2.05434 -0.00000 0.00000 -0.00000 -0.00000 2.05434 R37 2.05326 -0.00000 0.00000 0.00000 0.00000 2.05326 R38 2.64727 -0.00000 0.00000 -0.00001 -0.00001 2.64726 R39 2.64693 0.00001 0.00000 0.00002 0.00002 2.64694 R40 2.63643 0.00001 0.00000 0.00002 0.00002 2.63645 R41 2.05284 0.00000 0.00000 0.00000 0.00000 2.05284 R42 2.63870 0.00000 0.00000 -0.00000 -0.00000 2.63870 R43 2.05407 -0.00000 0.00000 -0.00000 -0.00000 2.05407 R44 2.63707 0.00001 0.00000 0.00002 0.00002 2.63709 R45 2.05371 -0.00000 0.00000 -0.00000 -0.00000 2.05371 R46 2.63842 -0.00000 0.00000 -0.00001 -0.00001 2.63841 R47 2.05409 -0.00000 0.00000 -0.00000 -0.00000 2.05409 R48 2.05459 -0.00000 0.00000 0.00000 0.00000 2.05459 A1 1.96132 0.00000 0.00000 0.00001 0.00001 1.96133 A2 1.89574 -0.00000 0.00000 -0.00001 -0.00001 1.89573 A3 1.95997 -0.00000 0.00000 -0.00002 -0.00002 1.95995 A4 1.82540 -0.00000 0.00000 0.00001 0.00001 1.82542 A5 1.96183 0.00000 0.00000 -0.00002 -0.00002 1.96181 A6 1.84965 0.00000 0.00000 0.00003 0.00003 1.84968 A7 2.16130 -0.00000 0.00000 -0.00002 -0.00002 2.16127 A8 2.02193 0.00000 0.00000 0.00001 0.00001 2.02195 A9 2.09989 0.00000 0.00000 0.00001 0.00001 2.09990 A10 2.16891 0.00000 0.00000 -0.00000 -0.00000 2.16890 A11 2.09549 -0.00000 0.00000 -0.00001 -0.00001 2.09549 A12 2.01865 0.00000 0.00000 0.00001 0.00001 2.01865 A13 1.96052 0.00000 0.00000 -0.00001 -0.00001 1.96051 A14 1.89341 0.00000 0.00000 0.00002 0.00002 1.89343 A15 1.91609 -0.00001 0.00000 -0.00013 -0.00013 1.91596 A16 1.87453 -0.00000 0.00000 0.00001 0.00001 1.87454 A17 1.96239 0.00001 0.00000 0.00011 0.00011 1.96250 A18 1.85196 0.00000 0.00000 -0.00000 -0.00000 1.85195 A19 2.14348 -0.00000 0.00000 -0.00001 -0.00001 2.14346 A20 1.97083 -0.00001 0.00000 -0.00003 -0.00003 1.97080 A21 2.16722 0.00002 0.00000 0.00005 0.00005 2.16728 A22 2.15709 -0.00000 0.00000 0.00001 0.00001 2.15710 A23 1.94386 -0.00000 0.00000 -0.00001 -0.00001 1.94385 A24 2.17900 0.00001 0.00000 0.00001 0.00001 2.17900 A25 2.15246 0.00001 0.00000 0.00003 0.00003 2.15248 A26 1.95063 -0.00000 0.00000 -0.00000 -0.00000 1.95063 A27 2.17387 -0.00001 0.00000 -0.00001 -0.00001 2.17386 A28 2.01008 -0.00001 0.00000 -0.00004 -0.00004 2.01004 A29 1.84077 -0.00000 0.00000 -0.00002 -0.00002 1.84075 A30 1.92679 0.00000 0.00000 0.00006 0.00006 1.92685 A31 1.92783 -0.00000 0.00000 -0.00006 -0.00006 1.92777 A32 1.93142 0.00000 0.00000 0.00007 0.00007 1.93148 A33 1.93118 0.00000 0.00000 -0.00005 -0.00005 1.93113 A34 1.90542 0.00000 0.00000 0.00001 0.00001 1.90543 A35 2.14908 -0.00000 0.00000 0.00002 0.00002 2.14910 A36 1.99202 0.00000 0.00000 -0.00003 -0.00003 1.99199 A37 2.14076 -0.00000 0.00000 0.00001 0.00001 2.14078 A38 2.01358 -0.00001 0.00000 -0.00006 -0.00006 2.01352 A39 1.84066 -0.00000 0.00000 -0.00001 -0.00001 1.84066 A40 1.92855 0.00000 0.00000 0.00006 0.00006 1.92861 A41 1.92825 0.00000 0.00000 -0.00003 -0.00003 1.92822 A42 1.93262 0.00000 0.00000 0.00007 0.00007 1.93268 A43 1.93093 -0.00000 0.00000 -0.00010 -0.00010 1.93083 A44 1.90256 0.00000 0.00000 0.00001 0.00001 1.90256 A45 2.09357 -0.00001 0.00000 -0.00009 -0.00009 2.09348 A46 2.11753 0.00001 0.00000 0.00009 0.00009 2.11762 A47 2.07108 -0.00000 0.00000 -0.00001 -0.00001 2.07107 A48 2.10866 0.00000 0.00000 0.00001 0.00001 2.10867 A49 2.08429 0.00000 0.00000 0.00000 0.00000 2.08429 A50 2.09018 -0.00000 0.00000 -0.00001 -0.00001 2.09017 A51 2.09666 -0.00000 0.00000 -0.00000 -0.00000 2.09666 A52 2.08958 0.00000 0.00000 0.00000 0.00000 2.08959 A53 2.09690 0.00000 0.00000 -0.00000 -0.00000 2.09690 A54 2.08541 -0.00000 0.00000 -0.00001 -0.00001 2.08540 A55 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A56 2.09904 0.00000 0.00000 0.00000 0.00000 2.09904 A57 2.09869 0.00000 0.00000 0.00001 0.00001 2.09870 A58 2.09620 -0.00000 0.00000 0.00000 0.00000 2.09620 A59 2.08830 -0.00000 0.00000 -0.00001 -0.00001 2.08829 A60 2.10583 0.00000 0.00000 -0.00000 -0.00000 2.10582 A61 2.08890 0.00000 0.00000 0.00001 0.00001 2.08891 A62 2.08833 -0.00000 0.00000 -0.00001 -0.00001 2.08832 A63 2.11246 -0.00000 0.00000 -0.00002 -0.00002 2.11243 A64 2.09811 0.00000 0.00000 0.00002 0.00002 2.09813 A65 2.07261 0.00000 0.00000 0.00001 0.00001 2.07262 A66 2.10507 0.00000 0.00000 -0.00001 -0.00001 2.10506 A67 2.08553 0.00000 0.00000 0.00002 0.00002 2.08555 A68 2.09250 -0.00000 0.00000 -0.00001 -0.00001 2.09249 A69 2.09863 -0.00000 0.00000 0.00000 0.00000 2.09863 A70 2.08860 -0.00000 0.00000 -0.00001 -0.00001 2.08859 A71 2.09595 0.00000 0.00000 0.00000 0.00000 2.09595 A72 2.08678 -0.00000 0.00000 0.00000 0.00000 2.08678 A73 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A74 2.09830 -0.00000 0.00000 -0.00001 -0.00001 2.09830 A75 2.09662 -0.00000 0.00000 -0.00000 -0.00000 2.09662 A76 2.09731 -0.00000 0.00000 -0.00001 -0.00001 2.09730 A77 2.08923 0.00000 0.00000 0.00001 0.00001 2.08924 A78 2.10664 0.00000 0.00000 -0.00000 -0.00000 2.10664 A79 2.08472 -0.00000 0.00000 -0.00001 -0.00001 2.08471 A80 2.09181 0.00000 0.00000 0.00001 0.00001 2.09182 D1 0.07070 -0.00000 0.00000 0.00009 0.00009 0.07079 D2 -3.08331 -0.00000 0.00000 0.00008 0.00008 -3.08323 D3 2.08167 -0.00000 0.00000 0.00011 0.00011 2.08178 D4 -1.07234 0.00000 0.00000 0.00010 0.00010 -1.07224 D5 -2.16161 -0.00000 0.00000 0.00013 0.00013 -2.16149 D6 0.96757 -0.00000 0.00000 0.00011 0.00011 0.96768 D7 -0.01017 0.00000 0.00000 -0.00013 -0.00013 -0.01030 D8 3.04864 0.00000 0.00000 -0.00005 -0.00005 3.04859 D9 -2.06335 0.00000 0.00000 -0.00013 -0.00013 -2.06348 D10 0.99546 0.00000 0.00000 -0.00006 -0.00006 0.99540 D11 2.22116 -0.00000 0.00000 -0.00016 -0.00016 2.22100 D12 -1.00322 -0.00000 0.00000 -0.00009 -0.00009 -1.00330 D13 0.76966 0.00000 0.00000 0.00027 0.00027 0.76993 D14 -2.37328 0.00000 0.00000 0.00025 0.00025 -2.37302 D15 -1.46238 0.00000 0.00000 0.00029 0.00029 -1.46209 D16 1.67787 0.00000 0.00000 0.00027 0.00027 1.67814 D17 2.83695 -0.00000 0.00000 0.00026 0.00026 2.83721 D18 -0.30599 -0.00000 0.00000 0.00024 0.00024 -0.30574 D19 0.00262 0.00000 0.00000 0.00007 0.00007 0.00269 D20 3.12534 0.00000 0.00000 -0.00001 -0.00001 3.12533 D21 -3.12603 0.00000 0.00000 0.00008 0.00008 -3.12595 D22 -0.00330 0.00000 0.00000 0.00000 0.00000 -0.00330 D23 -0.12392 -0.00000 0.00000 -0.00019 -0.00019 -0.12411 D24 -2.19334 0.00000 0.00000 -0.00022 -0.00022 -2.19356 D25 2.07327 0.00000 0.00000 -0.00016 -0.00016 2.07311 D26 3.03579 -0.00000 0.00000 -0.00011 -0.00011 3.03568 D27 0.96637 -0.00000 0.00000 -0.00014 -0.00014 0.96623 D28 -1.05021 0.00000 0.00000 -0.00008 -0.00008 -1.05029 D29 0.18187 -0.00000 0.00000 0.00015 0.00015 0.18203 D30 -2.90024 -0.00000 0.00000 -0.00002 -0.00002 -2.90026 D31 2.26239 0.00000 0.00000 0.00018 0.00018 2.26257 D32 -0.81973 -0.00000 0.00000 0.00001 0.00001 -0.81972 D33 -1.98993 0.00000 0.00000 0.00025 0.00025 -1.98968 D34 1.21115 0.00000 0.00000 0.00007 0.00007 1.21122 D35 1.69887 -0.00000 0.00000 -0.00105 -0.00105 1.69783 D36 -1.39400 -0.00000 0.00000 -0.00097 -0.00097 -1.39497 D37 -2.38820 -0.00000 0.00000 -0.00108 -0.00108 -2.38927 D38 0.80211 -0.00000 0.00000 -0.00100 -0.00100 0.80111 D39 -0.34384 0.00000 0.00000 -0.00101 -0.00101 -0.34484 D40 2.84647 0.00000 0.00000 -0.00092 -0.00092 2.84555 D41 -0.12150 -0.00000 0.00000 0.00000 0.00000 -0.12150 D42 3.11406 -0.00000 0.00000 -0.00008 -0.00008 3.11397 D43 2.95387 0.00000 0.00000 0.00019 0.00019 2.95406 D44 -0.09376 -0.00000 0.00000 0.00011 0.00011 -0.09366 D45 -0.02288 -0.00000 0.00000 -0.00068 -0.00068 -0.02356 D46 3.06470 -0.00000 0.00000 -0.00069 -0.00069 3.06401 D47 -3.10405 -0.00000 0.00000 -0.00085 -0.00085 -3.10490 D48 -0.01647 -0.00000 0.00000 -0.00086 -0.00086 -0.01733 D49 -1.11889 -0.00001 0.00000 0.00009 0.00009 -1.11880 D50 1.90777 -0.00000 0.00000 0.00019 0.00019 1.90796 D51 1.93868 -0.00000 0.00000 0.00016 0.00016 1.93884 D52 -1.31785 -0.00000 0.00000 0.00026 0.00026 -1.31758 D53 -3.07339 -0.00000 0.00000 -0.00016 -0.00016 -3.07355 D54 -0.04840 0.00000 0.00000 -0.00006 -0.00006 -0.04846 D55 3.12475 0.00000 0.00000 0.00213 0.00213 3.12688 D56 -1.07152 0.00001 0.00000 0.00223 0.00223 -1.06929 D57 1.03757 0.00001 0.00000 0.00223 0.00223 1.03980 D58 -3.09905 -0.00000 0.00000 -0.00036 -0.00036 -3.09940 D59 -0.01118 -0.00000 0.00000 -0.00036 -0.00036 -0.01154 D60 3.11533 0.00000 0.00000 0.00266 0.00266 3.11799 D61 -1.07864 0.00001 0.00000 0.00277 0.00277 -1.07588 D62 1.02829 0.00001 0.00000 0.00279 0.00279 1.03108 D63 -3.08711 -0.00000 0.00000 0.00007 0.00007 -3.08705 D64 0.06567 0.00000 0.00000 0.00007 0.00007 0.06574 D65 0.00706 0.00000 0.00000 -0.00001 -0.00001 0.00705 D66 -3.12334 0.00000 0.00000 -0.00001 -0.00001 -3.12335 D67 3.09268 -0.00000 0.00000 -0.00007 -0.00007 3.09260 D68 -0.06636 -0.00000 0.00000 -0.00006 -0.00006 -0.06642 D69 -0.00082 -0.00000 0.00000 0.00001 0.00001 -0.00080 D70 3.12333 -0.00000 0.00000 0.00002 0.00002 3.12335 D71 -0.00643 0.00000 0.00000 0.00001 0.00001 -0.00643 D72 -3.13880 -0.00000 0.00000 -0.00000 -0.00000 -3.13880 D73 3.12393 -0.00000 0.00000 0.00000 0.00000 3.12393 D74 -0.00844 -0.00000 0.00000 -0.00000 -0.00000 -0.00844 D75 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00054 D76 -3.13594 -0.00000 0.00000 -0.00001 -0.00001 -3.13595 D77 3.13179 0.00000 0.00000 0.00001 0.00001 3.13180 D78 -0.00361 -0.00000 0.00000 -0.00000 -0.00000 -0.00361 D79 0.00674 0.00000 0.00000 -0.00000 -0.00000 0.00673 D80 -3.13306 0.00000 0.00000 0.00001 0.00001 -3.13305 D81 -3.14105 0.00000 0.00000 0.00001 0.00001 -3.14104 D82 0.00234 0.00000 0.00000 0.00002 0.00002 0.00236 D83 -0.00608 0.00000 0.00000 -0.00001 -0.00001 -0.00608 D84 -3.13023 -0.00000 0.00000 -0.00002 -0.00002 -3.13025 D85 3.13373 -0.00000 0.00000 -0.00002 -0.00002 3.13371 D86 0.00957 -0.00000 0.00000 -0.00003 -0.00003 0.00955 D87 3.13425 0.00000 0.00000 0.00001 0.00001 3.13426 D88 -0.02082 0.00000 0.00000 0.00003 0.00003 -0.02079 D89 -0.00602 0.00000 0.00000 0.00003 0.00003 -0.00599 D90 3.12210 0.00000 0.00000 0.00005 0.00005 3.12215 D91 -3.13316 -0.00000 0.00000 -0.00001 -0.00001 -3.13317 D92 0.00274 -0.00000 0.00000 -0.00003 -0.00003 0.00271 D93 0.00712 -0.00000 0.00000 -0.00003 -0.00003 0.00709 D94 -3.14017 -0.00000 0.00000 -0.00005 -0.00005 -3.14022 D95 0.00144 -0.00000 0.00000 -0.00001 -0.00001 0.00144 D96 3.13838 -0.00000 0.00000 -0.00001 -0.00001 3.13837 D97 -3.12662 -0.00000 0.00000 -0.00003 -0.00003 -3.12665 D98 0.01032 -0.00000 0.00000 -0.00003 -0.00003 0.01028 D99 0.00214 -0.00000 0.00000 -0.00002 -0.00002 0.00213 D100 3.13765 -0.00000 0.00000 -0.00000 -0.00000 3.13764 D101 -3.13478 0.00000 0.00000 -0.00001 -0.00001 -3.13479 D102 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D103 -0.00105 0.00000 0.00000 0.00002 0.00002 -0.00104 D104 3.13284 0.00000 0.00000 0.00003 0.00003 3.13287 D105 -3.13656 0.00000 0.00000 0.00000 0.00000 -3.13655 D106 -0.00267 0.00000 0.00000 0.00002 0.00002 -0.00264 D107 -0.00364 -0.00000 0.00000 0.00001 0.00001 -0.00364 D108 -3.13952 0.00000 0.00000 0.00003 0.00003 -3.13949 D109 -3.13757 -0.00000 0.00000 -0.00001 -0.00001 -3.13758 D110 0.00974 0.00000 0.00000 0.00001 0.00001 0.00975 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004219 0.001800 NO RMS Displacement 0.000955 0.001200 YES Predicted change in Energy=-5.774506D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5045 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5264 -DE/DX = 0.0 ! ! R3 R(1,35) 1.1017 -DE/DX = 0.0 ! ! R4 R(1,36) 1.5353 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3322 -DE/DX = 0.0 ! ! R6 R(2,34) 1.0881 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5092 -DE/DX = 0.0 ! ! R8 R(3,33) 1.0882 -DE/DX = 0.0 ! ! R9 R(4,5) 1.52 -DE/DX = 0.0 ! ! R10 R(4,21) 1.098 -DE/DX = 0.0 ! ! R11 R(4,22) 1.5363 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3475 -DE/DX = 0.0 ! ! R13 R(5,14) 1.4962 -DE/DX = 0.0 ! ! R14 R(6,7) 1.5061 -DE/DX = 0.0 ! ! R15 R(7,8) 1.213 -DE/DX = 0.0 ! ! R16 R(7,9) 1.3433 -DE/DX = 0.0 ! ! R17 R(9,10) 1.437 -DE/DX = 0.0 ! ! R18 R(10,11) 1.0902 -DE/DX = 0.0 ! ! R19 R(10,12) 1.0933 -DE/DX = 0.0 ! ! R20 R(10,13) 1.093 -DE/DX = 0.0 ! ! R21 R(14,15) 1.2157 -DE/DX = 0.0 ! ! R22 R(14,16) 1.3502 -DE/DX = 0.0 ! ! R23 R(16,17) 1.436 -DE/DX = 0.0 ! ! R24 R(17,18) 1.0902 -DE/DX = 0.0 ! ! R25 R(17,19) 1.0932 -DE/DX = 0.0 ! ! R26 R(17,20) 1.093 -DE/DX = 0.0 ! ! R27 R(22,23) 1.3993 -DE/DX = 0.0 ! ! R28 R(22,27) 1.4003 -DE/DX = 0.0 ! ! R29 R(23,24) 1.3952 -DE/DX = 0.0 ! ! R30 R(23,32) 1.0876 -DE/DX = 0.0 ! ! R31 R(24,25) 1.3959 -DE/DX = 0.0 ! ! R32 R(24,31) 1.087 -DE/DX = 0.0 ! ! R33 R(25,26) 1.3958 -DE/DX = 0.0 ! ! R34 R(25,30) 1.0868 -DE/DX = 0.0 ! ! R35 R(26,27) 1.3956 -DE/DX = 0.0 ! ! R36 R(26,29) 1.0871 -DE/DX = 0.0 ! ! R37 R(27,28) 1.0865 -DE/DX = 0.0 ! ! R38 R(36,37) 1.4009 -DE/DX = 0.0 ! ! R39 R(36,41) 1.4007 -DE/DX = 0.0 ! ! R40 R(37,38) 1.3951 -DE/DX = 0.0 ! ! R41 R(37,46) 1.0863 -DE/DX = 0.0 ! ! R42 R(38,39) 1.3963 -DE/DX = 0.0 ! ! R43 R(38,45) 1.087 -DE/DX = 0.0 ! ! R44 R(39,40) 1.3955 -DE/DX = 0.0 ! ! R45 R(39,44) 1.0868 -DE/DX = 0.0 ! ! R46 R(40,41) 1.3962 -DE/DX = 0.0 ! ! R47 R(40,43) 1.087 -DE/DX = 0.0 ! ! R48 R(41,42) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.3761 -DE/DX = 0.0 ! ! A2 A(2,1,35) 108.6176 -DE/DX = 0.0 ! ! A3 A(2,1,36) 112.297 -DE/DX = 0.0 ! ! A4 A(6,1,35) 104.5887 -DE/DX = 0.0 ! ! A5 A(6,1,36) 112.4035 -DE/DX = 0.0 ! ! A6 A(35,1,36) 105.9788 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.8319 -DE/DX = 0.0 ! ! A8 A(1,2,34) 115.849 -DE/DX = 0.0 ! ! A9 A(3,2,34) 120.3153 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.2691 -DE/DX = 0.0 ! ! A11 A(2,3,33) 120.0626 -DE/DX = 0.0 ! ! A12 A(4,3,33) 115.6602 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.329 -DE/DX = 0.0 ! ! A14 A(3,4,21) 108.4858 -DE/DX = 0.0 ! ! A15 A(3,4,22) 109.7763 -DE/DX = 0.0 ! ! A16 A(5,4,21) 107.4034 -DE/DX = 0.0 ! ! A17 A(5,4,22) 112.4427 -DE/DX = 0.0 ! ! A18 A(21,4,22) 106.1092 -DE/DX = 0.0 ! ! A19 A(4,5,6) 122.8114 -DE/DX = 0.0 ! ! A20 A(4,5,14) 112.9185 -DE/DX = 0.0 ! ! A21 A(6,5,14) 124.1758 -DE/DX = 0.0 ! ! A22 A(1,6,5) 123.5925 -DE/DX = 0.0 ! ! A23 A(1,6,7) 111.3745 -DE/DX = 0.0 ! ! A24 A(5,6,7) 124.8477 -DE/DX = 0.0 ! ! A25 A(6,7,8) 123.3281 -DE/DX = 0.0 ! ! A26 A(6,7,9) 111.7628 -DE/DX = 0.0 ! ! A27 A(8,7,9) 124.5528 -DE/DX = 0.0 ! ! A28 A(7,9,10) 115.1667 -DE/DX = 0.0 ! ! A29 A(9,10,11) 105.4674 -DE/DX = 0.0 ! ! A30 A(9,10,12) 110.4005 -DE/DX = 0.0 ! ! A31 A(9,10,13) 110.4529 -DE/DX = 0.0 ! ! A32 A(11,10,12) 110.6659 -DE/DX = 0.0 ! ! A33 A(11,10,13) 110.6456 -DE/DX = 0.0 ! ! A34 A(12,10,13) 109.173 -DE/DX = 0.0 ! ! A35 A(5,14,15) 123.1343 -DE/DX = 0.0 ! ! A36 A(5,14,16) 114.1324 -DE/DX = 0.0 ! ! A37 A(15,14,16) 122.6575 -DE/DX = 0.0 ! ! A38 A(14,16,17) 115.3662 -DE/DX = 0.0 ! ! A39 A(16,17,18) 105.462 -DE/DX = 0.0 ! ! A40 A(16,17,19) 110.5009 -DE/DX = 0.0 ! ! A41 A(16,17,20) 110.4789 -DE/DX = 0.0 ! ! A42 A(18,17,19) 110.7346 -DE/DX = 0.0 ! ! A43 A(18,17,20) 110.6286 -DE/DX = 0.0 ! ! A44 A(19,17,20) 109.0089 -DE/DX = 0.0 ! ! A45 A(4,22,23) 119.9478 -DE/DX = 0.0 ! ! A46 A(4,22,27) 121.3309 -DE/DX = 0.0 ! ! A47 A(23,22,27) 118.6638 -DE/DX = 0.0 ! ! A48 A(22,23,24) 120.8181 -DE/DX = 0.0 ! ! A49 A(22,23,32) 119.4209 -DE/DX = 0.0 ! ! A50 A(24,23,32) 119.7579 -DE/DX = 0.0 ! ! A51 A(23,24,25) 120.1298 -DE/DX = 0.0 ! ! A52 A(23,24,31) 119.7245 -DE/DX = 0.0 ! ! A53 A(25,24,31) 120.1437 -DE/DX = 0.0 ! ! A54 A(24,25,26) 119.4848 -DE/DX = 0.0 ! ! A55 A(24,25,30) 120.2478 -DE/DX = 0.0 ! ! A56 A(26,25,30) 120.2664 -DE/DX = 0.0 ! ! A57 A(25,26,27) 120.2466 -DE/DX = 0.0 ! ! A58 A(25,26,29) 120.1034 -DE/DX = 0.0 ! ! A59 A(27,26,29) 119.6499 -DE/DX = 0.0 ! ! A60 A(22,27,26) 120.6548 -DE/DX = 0.0 ! ! A61 A(22,27,28) 119.6857 -DE/DX = 0.0 ! ! A62 A(26,27,28) 119.6521 -DE/DX = 0.0 ! ! A63 A(1,36,37) 121.0336 -DE/DX = 0.0 ! ! A64 A(1,36,41) 120.2139 -DE/DX = 0.0 ! ! A65 A(37,36,41) 118.7524 -DE/DX = 0.0 ! ! A66 A(36,37,38) 120.6113 -DE/DX = 0.0 ! ! A67 A(36,37,46) 119.4933 -DE/DX = 0.0 ! ! A68 A(38,37,46) 119.8908 -DE/DX = 0.0 ! ! A69 A(37,38,39) 120.2425 -DE/DX = 0.0 ! ! A70 A(37,38,45) 119.6676 -DE/DX = 0.0 ! ! A71 A(39,38,45) 120.0893 -DE/DX = 0.0 ! ! A72 A(38,39,40) 119.5636 -DE/DX = 0.0 ! ! A73 A(38,39,44) 120.2119 -DE/DX = 0.0 ! ! A74 A(40,39,44) 120.2236 -DE/DX = 0.0 ! ! A75 A(39,40,41) 120.1273 -DE/DX = 0.0 ! ! A76 A(39,40,43) 120.1663 -DE/DX = 0.0 ! ! A77 A(41,40,43) 119.7049 -DE/DX = 0.0 ! ! A78 A(36,41,40) 120.7016 -DE/DX = 0.0 ! ! A79 A(36,41,42) 119.4451 -DE/DX = 0.0 ! ! A80 A(40,41,42) 119.8525 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 4.056 -DE/DX = 0.0 ! ! D2 D(6,1,2,34) -176.656 -DE/DX = 0.0 ! ! D3 D(35,1,2,3) 119.2774 -DE/DX = 0.0 ! ! D4 D(35,1,2,34) -61.4346 -DE/DX = 0.0 ! ! D5 D(36,1,2,3) -123.8441 -DE/DX = 0.0 ! ! D6 D(36,1,2,34) 55.4439 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.5899 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 174.6712 -DE/DX = 0.0 ! ! D9 D(35,1,6,5) -118.2288 -DE/DX = 0.0 ! ! D10 D(35,1,6,7) 57.0324 -DE/DX = 0.0 ! ! D11 D(36,1,6,5) 127.2538 -DE/DX = 0.0 ! ! D12 D(36,1,6,7) -57.485 -DE/DX = 0.0 ! ! D13 D(2,1,36,37) 44.1138 -DE/DX = 0.0 ! ! D14 D(2,1,36,41) -135.9643 -DE/DX = 0.0 ! ! D15 D(6,1,36,37) -83.7718 -DE/DX = 0.0 ! ! D16 D(6,1,36,41) 96.1501 -DE/DX = 0.0 ! ! D17 D(35,1,36,37) 162.5603 -DE/DX = 0.0 ! ! D18 D(35,1,36,41) -17.5178 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 0.1542 -DE/DX = 0.0 ! ! D20 D(1,2,3,33) 179.0685 -DE/DX = 0.0 ! ! D21 D(34,2,3,4) -179.1035 -DE/DX = 0.0 ! ! D22 D(34,2,3,33) -0.1893 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -7.1108 -DE/DX = 0.0 ! ! D24 D(2,3,4,21) -125.6817 -DE/DX = 0.0 ! ! D25 D(2,3,4,22) 118.7804 -DE/DX = 0.0 ! ! D26 D(33,3,4,5) 173.9317 -DE/DX = 0.0 ! ! D27 D(33,3,4,21) 55.3608 -DE/DX = 0.0 ! ! D28 D(33,3,4,22) -60.1771 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 10.4293 -DE/DX = 0.0 ! ! D30 D(3,4,5,14) -166.1726 -DE/DX = 0.0 ! ! D31 D(21,4,5,6) 129.6355 -DE/DX = 0.0 ! ! D32 D(21,4,5,14) -46.9663 -DE/DX = 0.0 ! ! D33 D(22,4,5,6) -114.0003 -DE/DX = 0.0 ! ! D34 D(22,4,5,14) 69.3978 -DE/DX = 0.0 ! ! D35 D(3,4,22,23) 97.2783 -DE/DX = 0.0 ! ! D36 D(3,4,22,27) -79.9259 -DE/DX = 0.0 ! ! D37 D(5,4,22,23) -136.8954 -DE/DX = 0.0 ! ! D38 D(5,4,22,27) 45.9005 -DE/DX = 0.0 ! ! D39 D(21,4,22,23) -19.7581 -DE/DX = 0.0 ! ! D40 D(21,4,22,27) 163.0377 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) -6.9614 -DE/DX = 0.0 ! ! D42 D(4,5,6,7) 178.4176 -DE/DX = 0.0 ! ! D43 D(14,5,6,1) 169.255 -DE/DX = 0.0 ! ! D44 D(14,5,6,7) -5.3661 -DE/DX = 0.0 ! ! D45 D(4,5,14,15) -1.3501 -DE/DX = 0.0 ! ! D46 D(4,5,14,16) 175.555 -DE/DX = 0.0 ! ! D47 D(6,5,14,15) -177.8979 -DE/DX = 0.0 ! ! D48 D(6,5,14,16) -0.9928 -DE/DX = 0.0 ! ! D49 D(1,6,7,8) -64.1025 -DE/DX = 0.0 ! ! D50 D(1,6,7,9) 109.3182 -DE/DX = 0.0 ! ! D51 D(5,6,7,8) 111.0874 -DE/DX = 0.0 ! ! D52 D(5,6,7,9) -75.4919 -DE/DX = 0.0 ! ! D53 D(6,7,9,10) -176.1016 -DE/DX = 0.0 ! ! D54 D(8,7,9,10) -2.7767 -DE/DX = 0.0 ! ! D55 D(7,9,10,11) 179.157 -DE/DX = 0.0 ! ! D56 D(7,9,10,12) -61.2659 -DE/DX = 0.0 ! ! D57 D(7,9,10,13) 59.5763 -DE/DX = 0.0 ! ! D58 D(5,14,16,17) -177.5828 -DE/DX = 0.0 ! ! D59 D(15,14,16,17) -0.661 -DE/DX = 0.0 ! ! D60 D(14,16,17,18) 178.6477 -DE/DX = 0.0 ! ! D61 D(14,16,17,19) -61.6431 -DE/DX = 0.0 ! ! D62 D(14,16,17,20) 59.0766 -DE/DX = 0.0 ! ! D63 D(4,22,23,24) -176.8747 -DE/DX = 0.0 ! ! D64 D(4,22,23,32) 3.7668 -DE/DX = 0.0 ! ! D65 D(27,22,23,24) 0.4037 -DE/DX = 0.0 ! ! D66 D(27,22,23,32) -178.9549 -DE/DX = 0.0 ! ! D67 D(4,22,27,26) 177.1931 -DE/DX = 0.0 ! ! D68 D(4,22,27,28) -3.8058 -DE/DX = 0.0 ! ! D69 D(23,22,27,26) -0.046 -DE/DX = 0.0 ! ! D70 D(23,22,27,28) 178.955 -DE/DX = 0.0 ! ! D71 D(22,23,24,25) -0.3681 -DE/DX = 0.0 ! ! D72 D(22,23,24,31) -179.8401 -DE/DX = 0.0 ! ! D73 D(32,23,24,25) 178.9883 -DE/DX = 0.0 ! ! D74 D(32,23,24,31) -0.4837 -DE/DX = 0.0 ! ! D75 D(23,24,25,26) -0.0308 -DE/DX = 0.0 ! ! D76 D(23,24,25,30) -179.6766 -DE/DX = 0.0 ! ! D77 D(31,24,25,26) 179.4389 -DE/DX = 0.0 ! ! D78 D(31,24,25,30) -0.2069 -DE/DX = 0.0 ! ! D79 D(24,25,26,27) 0.3858 -DE/DX = 0.0 ! ! D80 D(24,25,26,29) -179.5107 -DE/DX = 0.0 ! ! D81 D(30,25,26,27) -179.9685 -DE/DX = 0.0 ! ! D82 D(30,25,26,29) 0.1349 -DE/DX = 0.0 ! ! D83 D(25,26,27,22) -0.3486 -DE/DX = 0.0 ! ! D84 D(25,26,27,28) -179.35 -DE/DX = 0.0 ! ! D85 D(29,26,27,22) 179.5484 -DE/DX = 0.0 ! ! D86 D(29,26,27,28) 0.547 -DE/DX = 0.0 ! ! D87 D(1,36,37,38) 179.5797 -DE/DX = 0.0 ! ! D88 D(1,36,37,46) -1.191 -DE/DX = 0.0 ! ! D89 D(41,36,37,38) -0.3433 -DE/DX = 0.0 ! ! D90 D(41,36,37,46) 178.886 -DE/DX = 0.0 ! ! D91 D(1,36,41,40) -179.5173 -DE/DX = 0.0 ! ! D92 D(1,36,41,42) 0.1552 -DE/DX = 0.0 ! ! D93 D(37,36,41,40) 0.4064 -DE/DX = 0.0 ! ! D94 D(37,36,41,42) -179.9211 -DE/DX = 0.0 ! ! D95 D(36,37,38,39) 0.0823 -DE/DX = 0.0 ! ! D96 D(36,37,38,45) 179.8154 -DE/DX = 0.0 ! ! D97 D(46,37,38,39) -179.1439 -DE/DX = 0.0 ! ! D98 D(46,37,38,45) 0.5892 -DE/DX = 0.0 ! ! D99 D(37,38,39,40) 0.1219 -DE/DX = 0.0 ! ! D100 D(37,38,39,44) 179.7738 -DE/DX = 0.0 ! ! D101 D(45,38,39,40) -179.6101 -DE/DX = 0.0 ! ! D102 D(45,38,39,44) 0.0418 -DE/DX = 0.0 ! ! D103 D(38,39,40,41) -0.0594 -DE/DX = 0.0 ! ! D104 D(38,39,40,43) 179.5004 -DE/DX = 0.0 ! ! D105 D(44,39,40,41) -179.7113 -DE/DX = 0.0 ! ! D106 D(44,39,40,43) -0.1514 -DE/DX = 0.0 ! ! D107 D(39,40,41,36) -0.2083 -DE/DX = 0.0 ! ! D108 D(39,40,41,42) -179.8795 -DE/DX = 0.0 ! ! D109 D(43,40,41,36) -179.7702 -DE/DX = 0.0 ! ! D110 D(43,40,41,42) 0.5586 -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 0.806550D+00 0.205005D+01 0.683822D+01 x -0.150320D+00 -0.382074D+00 -0.127446D+01 y 0.555723D+00 0.141251D+01 0.471161D+01 z -0.564889D+00 -0.143580D+01 -0.478933D+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 0.231525D+03 0.343085D+02 0.381733D+02 aniso 0.127509D+03 0.188948D+02 0.210233D+02 xx 0.245419D+03 0.363673D+02 0.404641D+02 yx -0.603822D+01 -0.894771D+00 -0.995567D+00 yy 0.216397D+03 0.320668D+02 0.356791D+02 zx 0.713988D+02 0.105802D+02 0.117721D+02 zy 0.857494D+01 0.127067D+01 0.141382D+01 zz 0.232760D+03 0.344914D+02 0.383769D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.03708232 -0.21004737 -0.22985151 6 -0.49394039 -2.27072795 -2.13452264 6 1.33095279 -3.36750817 -3.47786989 6 4.09684526 -2.70309306 -3.27247992 6 4.54781313 -0.41395876 -1.59706240 6 2.72626185 0.61260162 -0.14368939 6 3.09280071 2.83648963 1.59413638 8 2.15765465 4.89550923 1.21904141 8 4.33693046 2.18380509 3.70831911 6 4.61753293 4.16686792 5.54201032 1 5.62409162 3.31381709 7.12417911 1 5.70358677 5.73437702 4.74696711 1 2.76746594 4.86013256 6.14439171 6 7.15588723 0.64572621 -1.85918535 8 8.75059119 -0.26944509 -3.23673608 8 7.55166044 2.78497582 -0.52596671 6 10.00672223 3.90238359 -0.82256320 1 9.97514927 5.61109873 0.32808327 1 11.47548551 2.60618254 -0.16671178 1 10.35495843 4.36610606 -2.80484206 1 4.80334071 -2.23479802 -5.16643366 6 5.60373444 -5.02709104 -2.40245036 6 6.84375423 -6.53877288 -4.18264319 6 8.11950815 -8.72464851 -3.44408191 6 8.18525230 -9.42425059 -0.90163339 6 6.96725820 -7.92033019 0.89065517 6 5.68087496 -5.74237473 0.14404997 1 4.75607845 -4.57418556 1.55683063 1 7.01908258 -8.43923887 2.87770635 1 9.18634039 -11.12087294 -0.32105426 1 9.07566822 -9.87163662 -4.85461668 1 6.82612742 -5.98763520 -6.16245662 1 0.87213268 -4.86925519 -4.80552204 1 -2.44943547 -2.86481383 -2.36090983 1 -1.07265331 1.49289932 -0.83172116 6 -1.07146006 -0.88782235 2.39475504 6 -0.69348563 -3.29435009 3.43100467 6 -1.62656841 -3.88708382 5.82449597 6 -2.95527922 -2.08230642 7.21735618 6 -3.34833926 0.31763182 6.19758033 6 -2.41552304 0.90720986 3.80101851 1 -2.72349291 2.78085361 3.01618374 1 -4.39342249 1.73181120 7.25927440 1 -3.68769990 -2.54723157 9.07884343 1 -1.32147189 -5.76523793 6.59822899 1 0.31584929 -4.71482721 2.34582164 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.806550D+00 0.205005D+01 0.683822D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.806550D+00 0.205005D+01 0.683822D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.231525D+03 0.343085D+02 0.381733D+02 aniso 0.127509D+03 0.188948D+02 0.210233D+02 xx 0.217609D+03 0.322463D+02 0.358788D+02 yx -0.422269D+02 -0.625738D+01 -0.696227D+01 yy 0.239621D+03 0.355082D+02 0.395082D+02 zx -0.552121D+02 -0.818159D+01 -0.910325D+01 zy 0.210106D+02 0.311345D+01 0.346418D+01 zz 0.237346D+03 0.351710D+02 0.391330D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\Freq\RB3LYP\6-31G(d)\C22H20O4\BESSELMAN\22-Apr-2 024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C22H20O4 D-A product terphenyl synthesis\\0,1\C,0.0118410689,-0 .0051689141,0.1654308177\C,0.0452210732,0.0681244388,1.6677474381\C,1. 1675046222,0.0696056056,2.3855402119\C,2.5544435522,0.0015983541,1.794 3806562\C,2.5314904303,-0.242658291,0.2943153103\C,1.4028942171,-0.177 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LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 2 hours 26 minutes 34.4 seconds. Elapsed time: 0 days 2 hours 27 minutes 26.7 seconds. File lengths (MBytes): RWF= 968 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 22 17:03:23 2024.